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 2e12_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPKYAPHVYT EQAQIATLEH WVKLLDGQER VRIELDDGSM IAGTVAVRPT DATA SEQUENCE IQTYRDEQER EGSNGQLRID HLDASQEPQW IWMDRIVAVH PMP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 P HA 0.268 nan 4.420 nan 0.000 0.268 2 P C -1.454 175.916 177.300 0.117 0.000 1.205 2 P CA -0.167 62.974 63.100 0.068 0.000 0.771 2 P CB 0.490 32.230 31.700 0.067 0.000 0.858 3 K N 2.316 122.805 120.400 0.148 0.000 2.248 3 K HA 0.218 4.539 4.320 0.001 0.000 0.281 3 K C -0.470 176.365 176.600 0.391 0.000 1.054 3 K CA -0.566 55.886 56.287 0.274 0.000 0.903 3 K CB 0.660 33.340 32.500 0.299 0.000 1.077 3 K HN 0.460 nan 8.250 nan 0.000 0.474 4 Y N 1.967 122.395 120.300 0.214 0.000 2.316 4 Y HA 0.462 5.012 4.550 0.001 0.000 0.324 4 Y C -0.731 175.219 175.900 0.083 0.000 1.267 4 Y CA -0.500 57.676 58.100 0.127 0.000 1.311 4 Y CB 1.108 39.596 38.460 0.047 0.000 1.267 4 Y HN 0.641 nan 8.280 nan 0.000 0.516 5 A N 5.561 127.704 122.820 -1.129 0.000 2.517 5 A HA 0.476 4.797 4.320 0.001 0.000 0.297 5 A C -2.591 174.090 177.584 -1.506 0.000 1.050 5 A CA -1.547 49.748 52.037 -1.237 0.000 0.694 5 A CB 1.321 19.688 19.000 -1.054 0.000 1.277 5 A HN 0.552 nan 8.150 nan 0.000 0.400 6 P HA -0.045 nan 4.420 nan 0.000 0.219 6 P C -0.248 176.498 177.300 -0.922 0.000 1.146 6 P CA 1.694 64.309 63.100 -0.807 0.000 0.808 6 P CB -0.003 31.431 31.700 -0.443 0.000 0.779 7 H N -3.296 115.349 119.070 -0.708 0.000 2.996 7 H HA 0.472 5.028 4.556 0.001 0.000 0.368 7 H C -0.793 174.182 175.328 -0.588 0.000 1.185 7 H CA -1.068 54.645 56.048 -0.559 0.000 1.160 7 H CB 1.493 31.001 29.762 -0.424 0.000 1.820 7 H HN -0.303 nan 8.280 nan 0.000 0.547 8 V N -0.807 118.770 119.914 -0.563 0.000 3.102 8 V HA 0.776 4.896 4.120 0.001 0.000 0.312 8 V C -1.506 174.127 176.094 -0.768 0.000 1.135 8 V CA -0.867 61.172 62.300 -0.434 0.000 1.022 8 V CB 2.157 33.874 31.823 -0.177 0.000 1.056 8 V HN 0.720 nan 8.190 nan 0.000 0.436 9 Y N -0.334 120.002 120.300 0.060 0.000 2.513 9 Y HA 0.684 5.234 4.550 0.001 0.000 0.340 9 Y C 0.699 176.627 175.900 0.047 0.000 1.055 9 Y CA -0.111 58.019 58.100 0.050 0.000 1.020 9 Y CB 2.687 41.180 38.460 0.055 0.000 1.301 9 Y HN 0.852 nan 8.280 nan 0.000 0.453 10 T N -3.611 111.053 114.554 0.183 0.000 3.087 10 T HA 0.280 4.630 4.350 0.001 0.000 0.283 10 T C -0.104 174.649 174.700 0.087 0.000 0.956 10 T CA -0.302 61.864 62.100 0.110 0.000 0.894 10 T CB 0.034 68.941 68.868 0.066 0.000 1.160 10 T HN 0.544 nan 8.240 nan 0.000 0.532 11 E N 2.033 122.293 120.200 0.099 0.000 2.338 11 E HA 0.178 4.529 4.350 0.001 0.000 0.272 11 E C 0.746 177.366 176.600 0.033 0.000 1.029 11 E CA -0.561 55.873 56.400 0.057 0.000 0.872 11 E CB 0.900 30.632 29.700 0.054 0.000 1.015 11 E HN 0.160 nan 8.360 nan 0.000 0.417 12 Q N 1.824 121.633 119.800 0.016 0.000 2.133 12 Q HA -0.265 4.075 4.340 0.001 0.000 0.208 12 Q C 1.981 177.969 176.000 -0.020 0.000 0.991 12 Q CA 1.977 57.781 55.803 0.000 0.000 0.867 12 Q CB -0.511 28.224 28.738 -0.005 0.000 0.911 12 Q HN 0.686 nan 8.270 nan 0.000 0.417 13 A N 1.060 123.863 122.820 -0.028 0.000 1.902 13 A HA -0.243 4.078 4.320 0.001 0.000 0.217 13 A C 2.139 179.678 177.584 -0.075 0.000 1.181 13 A CA 1.664 53.668 52.037 -0.056 0.000 0.623 13 A CB -0.544 18.425 19.000 -0.052 0.000 0.818 13 A HN 0.455 nan 8.150 nan 0.000 0.443 14 Q N -0.435 119.330 119.800 -0.058 0.000 2.061 14 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 14 Q C 2.087 178.046 176.000 -0.069 0.000 0.984 14 Q CA 1.646 57.393 55.803 -0.093 0.000 0.846 14 Q CB -0.407 28.293 28.738 -0.063 0.000 0.902 14 Q HN 0.740 nan 8.270 nan 0.000 0.421 15 I N 0.877 121.438 120.570 -0.015 0.000 2.208 15 I HA -0.303 3.867 4.170 0.001 0.000 0.245 15 I C 2.510 178.609 176.117 -0.029 0.000 1.097 15 I CA 0.946 62.250 61.300 0.007 0.000 1.363 15 I CB -0.557 37.457 38.000 0.024 0.000 1.051 15 I HN 0.183 nan 8.210 nan 0.000 0.413 16 A N 0.539 123.323 122.820 -0.059 0.000 1.917 16 A HA -0.254 4.067 4.320 0.001 0.000 0.219 16 A C 2.389 179.886 177.584 -0.146 0.000 1.182 16 A CA 2.713 54.696 52.037 -0.091 0.000 0.633 16 A CB -1.177 17.758 19.000 -0.108 0.000 0.819 16 A HN 0.412 nan 8.150 nan 0.000 0.448 17 T N 0.390 114.824 114.554 -0.200 0.000 2.708 17 T HA -0.075 4.276 4.350 0.001 0.000 0.266 17 T C 1.822 176.295 174.700 -0.378 0.000 1.037 17 T CA 1.464 63.343 62.100 -0.368 0.000 1.146 17 T CB -0.384 68.289 68.868 -0.325 0.000 0.865 17 T HN 0.379 nan 8.240 nan 0.000 0.435 18 L N 0.680 121.831 121.223 -0.121 0.000 2.083 18 L HA -0.095 4.246 4.340 0.001 0.000 0.209 18 L C 2.654 179.575 176.870 0.084 0.000 1.083 18 L CA 1.451 56.328 54.840 0.062 0.000 0.752 18 L CB -0.597 41.530 42.059 0.114 0.000 0.899 18 L HN 0.362 nan 8.230 nan 0.000 0.433 19 E N -1.114 119.104 120.200 0.030 0.000 2.208 19 E HA -0.235 4.116 4.350 0.001 0.000 0.193 19 E C 1.932 178.568 176.600 0.060 0.000 0.988 19 E CA 0.809 57.239 56.400 0.050 0.000 0.828 19 E CB -0.065 29.653 29.700 0.030 0.000 0.763 19 E HN 0.463 nan 8.360 nan 0.000 0.478 20 H N -0.662 118.332 119.070 -0.127 0.000 2.436 20 H HA -0.052 4.505 4.556 0.001 0.000 0.294 20 H C 1.405 176.743 175.328 0.016 0.000 1.048 20 H CA 1.201 57.159 56.048 -0.150 0.000 1.353 20 H CB -0.118 29.436 29.762 -0.347 0.000 1.414 20 H HN 0.230 nan 8.280 nan 0.000 0.536 21 W N -0.395 120.875 121.300 -0.050 0.000 2.381 21 W HA -0.117 4.543 4.660 0.001 0.000 0.301 21 W C 2.223 178.682 176.519 -0.099 0.000 1.205 21 W CA 0.812 58.097 57.345 -0.100 0.000 1.285 21 W CB 0.005 29.446 29.460 -0.032 0.000 1.133 21 W HN -0.013 nan 8.180 nan 0.000 0.521 22 V N 0.746 120.783 119.914 0.205 0.000 2.594 22 V HA -0.303 3.818 4.120 0.001 0.000 0.253 22 V C 2.085 178.206 176.094 0.045 0.000 1.069 22 V CA 1.883 64.245 62.300 0.104 0.000 1.082 22 V CB -0.758 31.119 31.823 0.091 0.000 0.680 22 V HN 0.180 nan 8.190 nan 0.000 0.469 23 K N -0.065 120.343 120.400 0.014 0.000 2.044 23 K HA -0.024 4.297 4.320 0.001 0.000 0.204 23 K C 2.124 178.693 176.600 -0.052 0.000 1.049 23 K CA 1.018 57.289 56.287 -0.026 0.000 0.945 23 K CB -0.067 32.408 32.500 -0.042 0.000 0.724 23 K HN 0.361 nan 8.250 nan 0.000 0.440 24 L N 0.995 122.165 121.223 -0.088 0.000 2.005 24 L HA -0.124 4.216 4.340 0.001 0.000 0.207 24 L C 1.642 178.490 176.870 -0.036 0.000 1.072 24 L CA 0.958 55.760 54.840 -0.063 0.000 0.744 24 L CB -0.316 41.724 42.059 -0.032 0.000 0.895 24 L HN 0.199 nan 8.230 nan 0.000 0.433 25 L N 0.664 121.871 121.223 -0.026 0.000 2.873 25 L HA -0.054 4.287 4.340 0.001 0.000 0.252 25 L C 1.061 177.911 176.870 -0.032 0.000 1.266 25 L CA -0.062 54.749 54.840 -0.049 0.000 1.111 25 L CB -0.613 41.405 42.059 -0.069 0.000 1.440 25 L HN 0.294 nan 8.230 nan 0.000 0.427 26 D N -0.296 120.089 120.400 -0.024 0.000 2.463 26 D HA -0.039 4.602 4.640 0.001 0.000 0.237 26 D C 2.031 178.320 176.300 -0.019 0.000 1.013 26 D CA 0.540 54.530 54.000 -0.016 0.000 0.910 26 D CB 0.176 40.971 40.800 -0.008 0.000 1.080 26 D HN 0.092 nan 8.370 nan 0.000 0.498 27 G N 0.362 109.149 108.800 -0.022 0.000 3.094 27 G HA2 -0.125 3.836 3.960 0.001 0.000 0.208 27 G HA3 -0.125 3.836 3.960 0.001 0.000 0.208 27 G C 0.658 175.542 174.900 -0.026 0.000 1.189 27 G CA 0.160 45.248 45.100 -0.020 0.000 0.856 27 G HN 0.317 nan 8.290 nan 0.000 0.510 28 Q N 0.177 119.956 119.800 -0.034 0.000 2.346 28 Q HA -0.229 4.112 4.340 0.001 0.000 0.302 28 Q C -0.053 175.920 176.000 -0.044 0.000 1.196 28 Q CA 0.930 56.706 55.803 -0.044 0.000 0.929 28 Q CB -0.902 27.812 28.738 -0.039 0.000 1.245 28 Q HN 0.685 nan 8.270 nan 0.000 0.502 29 E N 1.211 121.386 120.200 -0.041 0.000 2.191 29 E HA 0.175 4.525 4.350 0.001 0.000 0.278 29 E C -0.107 176.465 176.600 -0.046 0.000 0.972 29 E CA -0.609 55.769 56.400 -0.038 0.000 0.804 29 E CB 0.665 30.349 29.700 -0.026 0.000 1.110 29 E HN 0.308 nan 8.360 nan 0.000 0.394 30 R N 1.899 122.372 120.500 -0.045 0.000 2.478 30 R HA -0.001 4.339 4.340 0.001 0.000 0.281 30 R C 0.253 176.523 176.300 -0.050 0.000 0.939 30 R CA 0.288 56.357 56.100 -0.052 0.000 1.120 30 R CB -1.029 29.245 30.300 -0.042 0.000 0.885 30 R HN 0.299 nan 8.270 nan 0.000 0.415 31 V N -0.619 119.255 119.914 -0.067 0.000 3.182 31 V HA 0.676 4.797 4.120 0.001 0.000 0.308 31 V C -0.450 175.606 176.094 -0.064 0.000 1.240 31 V CA -1.354 60.910 62.300 -0.060 0.000 1.063 31 V CB 2.384 34.155 31.823 -0.087 0.000 1.076 31 V HN 0.876 nan 8.190 nan 0.000 0.446 32 R N 1.126 121.607 120.500 -0.031 0.000 2.472 32 R HA 0.635 4.975 4.340 0.001 0.000 0.294 32 R C -1.331 174.970 176.300 0.001 0.000 1.243 32 R CA -0.542 55.547 56.100 -0.018 0.000 1.023 32 R CB 0.856 31.164 30.300 0.013 0.000 1.157 32 R HN 0.855 nan 8.270 nan 0.000 0.530 33 I N 2.571 123.090 120.570 -0.086 0.000 2.441 33 I HA 0.171 4.341 4.170 0.001 0.000 0.287 33 I C 0.334 176.405 176.117 -0.077 0.000 1.049 33 I CA -0.031 61.188 61.300 -0.135 0.000 1.381 33 I CB 1.358 39.233 38.000 -0.209 0.000 1.409 33 I HN 0.496 nan 8.210 nan 0.000 0.523 34 E N 7.051 127.215 120.200 -0.060 0.000 2.171 34 E HA 0.539 4.890 4.350 0.001 0.000 0.271 34 E C -1.139 175.437 176.600 -0.039 0.000 0.916 34 E CA -0.596 55.799 56.400 -0.008 0.000 0.774 34 E CB 1.373 31.120 29.700 0.078 0.000 1.128 34 E HN 0.502 nan 8.360 nan 0.000 0.403 35 L N 2.593 123.804 121.223 -0.019 0.000 2.492 35 L HA 0.273 4.614 4.340 0.001 0.000 0.263 35 L C 1.680 178.558 176.870 0.014 0.000 1.062 35 L CA -0.855 53.979 54.840 -0.010 0.000 0.817 35 L CB 0.472 42.530 42.059 -0.001 0.000 1.441 35 L HN 0.704 nan 8.230 nan 0.000 0.493 36 D N 0.284 120.694 120.400 0.018 0.000 2.097 36 D HA -0.233 4.407 4.640 0.001 0.000 0.195 36 D C 0.985 177.297 176.300 0.020 0.000 0.989 36 D CA 1.723 55.735 54.000 0.020 0.000 0.827 36 D CB -0.444 40.363 40.800 0.011 0.000 0.966 36 D HN 0.730 nan 8.370 nan 0.000 0.456 37 D N -0.463 119.948 120.400 0.019 0.000 2.371 37 D HA 0.078 4.718 4.640 0.001 0.000 0.221 37 D C 1.719 178.031 176.300 0.020 0.000 0.986 37 D CA 1.095 55.107 54.000 0.021 0.000 0.899 37 D CB -0.254 40.560 40.800 0.024 0.000 0.902 37 D HN 0.525 nan 8.370 nan 0.000 0.530 38 G N -0.097 108.716 108.800 0.020 0.000 2.179 38 G HA2 -0.262 3.699 3.960 0.001 0.000 0.220 38 G HA3 -0.262 3.699 3.960 0.001 0.000 0.220 38 G C 0.379 175.289 174.900 0.016 0.000 0.990 38 G CA 0.267 45.379 45.100 0.019 0.000 0.646 38 G HN 0.842 nan 8.290 nan 0.000 0.517 39 S N 0.485 116.195 115.700 0.018 0.000 2.566 39 S HA 0.625 5.096 4.470 0.001 0.000 0.280 39 S C 0.411 175.016 174.600 0.009 0.000 1.343 39 S CA 0.271 58.482 58.200 0.018 0.000 1.036 39 S CB 0.750 63.965 63.200 0.025 0.000 0.866 39 S HN 0.390 nan 8.310 nan 0.000 0.526 40 M N 2.821 122.426 119.600 0.008 0.000 2.204 40 M HA 0.493 4.973 4.480 0.001 0.000 0.293 40 M C -1.281 175.012 176.300 -0.012 0.000 0.994 40 M CA -0.698 54.598 55.300 -0.006 0.000 0.925 40 M CB 1.237 33.833 32.600 -0.007 0.000 1.577 40 M HN 0.838 nan 8.290 nan 0.000 0.439 41 I N 3.355 123.895 120.570 -0.050 0.000 2.410 41 I HA 0.770 4.940 4.170 0.001 0.000 0.286 41 I C -1.070 174.955 176.117 -0.153 0.000 1.009 41 I CA -0.323 60.912 61.300 -0.108 0.000 1.111 41 I CB 1.225 39.148 38.000 -0.129 0.000 1.262 41 I HN 0.750 nan 8.210 nan 0.000 0.443 42 A N 4.852 127.569 122.820 -0.173 0.000 2.340 42 A HA 1.047 5.368 4.320 0.001 0.000 0.331 42 A C 0.061 177.515 177.584 -0.215 0.000 1.140 42 A CA 0.178 52.125 52.037 -0.150 0.000 0.801 42 A CB 1.122 20.075 19.000 -0.079 0.000 1.234 42 A HN 1.436 nan 8.150 nan 0.000 0.469 43 G N -0.549 108.152 108.800 -0.165 0.000 2.351 43 G HA2 0.455 4.415 3.960 0.001 0.000 0.279 43 G HA3 0.455 4.415 3.960 0.001 0.000 0.279 43 G C -0.780 174.042 174.900 -0.130 0.000 1.297 43 G CA -0.030 44.975 45.100 -0.158 0.000 0.886 43 G HN 1.010 nan 8.290 nan 0.000 0.493 44 T N 0.516 114.996 114.554 -0.123 0.000 2.829 44 T HA 0.520 4.871 4.350 0.001 0.000 0.282 44 T C 0.285 174.904 174.700 -0.134 0.000 0.990 44 T CA -0.337 61.699 62.100 -0.107 0.000 1.028 44 T CB 1.843 70.661 68.868 -0.083 0.000 0.951 44 T HN 0.712 nan 8.240 nan 0.000 0.460 45 V N 3.383 123.223 119.914 -0.122 0.000 2.390 45 V HA 0.247 4.367 4.120 0.001 0.000 0.260 45 V C 1.214 177.228 176.094 -0.133 0.000 1.043 45 V CA 0.100 62.318 62.300 -0.137 0.000 1.047 45 V CB -0.179 31.578 31.823 -0.110 0.000 1.066 45 V HN 1.161 nan 8.190 nan 0.000 0.481 46 A N 5.108 127.822 122.820 -0.176 0.000 2.044 46 A HA 0.364 4.684 4.320 0.001 0.000 0.213 46 A C 0.690 178.174 177.584 -0.166 0.000 1.169 46 A CA 0.400 52.338 52.037 -0.166 0.000 0.724 46 A CB 0.471 19.354 19.000 -0.194 0.000 0.840 46 A HN 0.573 nan 8.150 nan 0.000 0.463 47 V N 1.069 120.853 119.914 -0.217 0.000 2.488 47 V HA 0.291 4.411 4.120 0.001 0.000 0.293 47 V C -0.350 175.669 176.094 -0.127 0.000 1.027 47 V CA -0.800 61.402 62.300 -0.164 0.000 0.862 47 V CB 1.443 33.116 31.823 -0.250 0.000 1.008 47 V HN 0.455 nan 8.190 nan 0.000 0.428 48 R N 5.223 125.686 120.500 -0.062 0.000 2.643 48 R HA 0.295 4.636 4.340 0.001 0.000 0.270 48 R C -2.218 174.077 176.300 -0.007 0.000 1.061 48 R CA -1.135 54.942 56.100 -0.039 0.000 1.107 48 R CB 0.670 30.959 30.300 -0.018 0.000 0.999 48 R HN 0.472 nan 8.270 nan 0.000 0.460 49 P HA 0.047 nan 4.420 nan 0.000 0.275 49 P C -0.957 176.382 177.300 0.065 0.000 1.227 49 P CA -0.198 62.926 63.100 0.040 0.000 0.781 49 P CB 1.303 33.029 31.700 0.043 0.000 0.906 50 T N 0.242 114.851 114.554 0.091 0.000 2.991 50 T HA 0.518 4.869 4.350 0.001 0.000 0.303 50 T C 0.035 174.809 174.700 0.123 0.000 1.015 50 T CA -0.808 61.346 62.100 0.089 0.000 1.007 50 T CB 0.381 69.292 68.868 0.072 0.000 1.034 50 T HN 0.183 nan 8.240 nan 0.000 0.446 51 I N 2.915 123.557 120.570 0.119 0.000 2.588 51 I HA 0.302 4.473 4.170 0.001 0.000 0.283 51 I C 0.659 176.837 176.117 0.103 0.000 1.119 51 I CA -0.143 61.246 61.300 0.149 0.000 1.419 51 I CB 0.703 38.781 38.000 0.130 0.000 1.394 51 I HN 0.631 nan 8.210 nan 0.000 0.562 52 Q N 2.856 122.722 119.800 0.109 0.000 2.615 52 Q HA 0.400 4.741 4.340 0.001 0.000 0.298 52 Q C -0.829 175.055 176.000 -0.195 0.000 1.023 52 Q CA -0.949 54.799 55.803 -0.092 0.000 0.768 52 Q CB 2.514 31.109 28.738 -0.238 0.000 1.500 52 Q HN 0.725 nan 8.270 nan 0.000 0.441 53 T N -1.231 113.141 114.554 -0.304 0.000 2.806 53 T HA 0.651 5.001 4.350 0.001 0.000 0.290 53 T C -0.892 173.557 174.700 -0.418 0.000 0.966 53 T CA -0.164 61.806 62.100 -0.215 0.000 1.060 53 T CB 0.323 69.128 68.868 -0.106 0.000 0.927 53 T HN 0.369 nan 8.240 nan 0.000 0.485 54 Y N 0.537 120.863 120.300 0.043 0.000 2.669 54 Y HA 0.708 5.259 4.550 0.001 0.000 0.335 54 Y C 0.395 176.276 175.900 -0.031 0.000 1.116 54 Y CA -1.479 56.633 58.100 0.020 0.000 1.081 54 Y CB 2.177 40.648 38.460 0.019 0.000 1.297 54 Y HN 0.616 nan 8.280 nan 0.000 0.484 55 R N 0.628 121.213 120.500 0.141 0.000 2.744 55 R HA 0.417 4.757 4.340 0.001 0.000 0.279 55 R C -1.581 174.673 176.300 -0.076 0.000 0.977 55 R CA -1.034 55.088 56.100 0.036 0.000 0.906 55 R CB 1.850 32.194 30.300 0.075 0.000 1.197 55 R HN 0.714 nan 8.270 nan 0.000 0.463 56 D N -0.183 120.147 120.400 -0.116 0.000 2.549 56 D HA 0.018 4.658 4.640 0.001 0.000 0.270 56 D C 0.496 176.833 176.300 0.061 0.000 1.181 56 D CA -0.755 53.119 54.000 -0.211 0.000 1.070 56 D CB 0.544 41.170 40.800 -0.291 0.000 1.154 56 D HN 0.581 nan 8.370 nan 0.000 0.602 57 E N -1.345 118.961 120.200 0.176 0.000 2.265 57 E HA -0.190 4.160 4.350 0.001 0.000 0.196 57 E C 0.835 177.461 176.600 0.043 0.000 0.996 57 E CA 0.824 57.324 56.400 0.167 0.000 0.832 57 E CB 0.152 29.923 29.700 0.119 0.000 0.756 57 E HN 0.295 nan 8.360 nan 0.000 0.491 58 Q N 0.087 119.885 119.800 -0.003 0.000 2.280 58 Q HA 0.017 4.358 4.340 0.001 0.000 0.202 58 Q C -0.173 175.820 176.000 -0.011 0.000 0.903 58 Q CA 0.212 56.004 55.803 -0.018 0.000 0.948 58 Q CB 0.625 29.338 28.738 -0.041 0.000 1.058 58 Q HN 0.285 nan 8.270 nan 0.000 0.493 59 E N 0.038 120.241 120.200 0.005 0.000 3.070 59 E HA -0.218 4.133 4.350 0.001 0.000 0.285 59 E C -0.323 176.273 176.600 -0.006 0.000 0.972 59 E CA 0.483 56.889 56.400 0.010 0.000 0.915 59 E CB -1.103 28.604 29.700 0.011 0.000 1.466 59 E HN 0.423 nan 8.360 nan 0.000 0.432 60 R N 0.865 121.348 120.500 -0.029 0.000 2.441 60 R HA 0.286 4.626 4.340 0.001 0.000 0.284 60 R C 0.476 176.757 176.300 -0.031 0.000 1.070 60 R CA 0.024 56.102 56.100 -0.036 0.000 1.047 60 R CB 0.811 31.073 30.300 -0.063 0.000 1.016 60 R HN 0.113 nan 8.270 nan 0.000 0.477 61 E N 1.001 121.192 120.200 -0.015 0.000 2.166 61 E HA 0.499 4.850 4.350 0.001 0.000 0.275 61 E C -0.762 175.842 176.600 0.006 0.000 0.941 61 E CA -0.606 55.795 56.400 0.002 0.000 0.784 61 E CB 1.486 31.192 29.700 0.009 0.000 1.115 61 E HN 0.753 nan 8.360 nan 0.000 0.399 62 G N 1.773 110.590 108.800 0.029 0.000 2.619 62 G HA2 0.335 4.296 3.960 0.001 0.000 0.305 62 G HA3 0.335 4.296 3.960 0.001 0.000 0.305 62 G C -1.231 173.743 174.900 0.123 0.000 1.330 62 G CA -0.657 44.475 45.100 0.053 0.000 0.789 62 G HN 0.457 nan 8.290 nan 0.000 0.487 63 S N 0.080 115.882 115.700 0.170 0.000 2.617 63 S HA 0.829 5.300 4.470 0.001 0.000 0.283 63 S C -0.029 174.788 174.600 0.363 0.000 1.189 63 S CA -0.598 57.747 58.200 0.240 0.000 1.036 63 S CB 1.649 64.964 63.200 0.192 0.000 1.014 63 S HN 0.753 nan 8.310 nan 0.000 0.522 64 N N -0.759 118.212 118.700 0.453 0.000 3.405 64 N HA 0.560 5.301 4.740 0.001 0.000 0.292 64 N C -1.302 174.540 175.510 0.553 0.000 1.456 64 N CA -0.043 53.306 53.050 0.498 0.000 0.861 64 N CB 1.147 39.897 38.487 0.438 0.000 1.643 64 N HN 0.894 nan 8.380 nan 0.000 0.474 65 G N -0.129 108.975 108.800 0.508 0.000 2.489 65 G HA2 0.532 4.492 3.960 0.001 0.000 0.291 65 G HA3 0.532 4.492 3.960 0.001 0.000 0.291 65 G C -2.142 172.849 174.900 0.152 0.000 1.487 65 G CA -0.504 44.818 45.100 0.371 0.000 0.795 65 G HN 0.489 nan 8.290 nan 0.000 0.513 66 Q N -0.834 118.973 119.800 0.012 0.000 2.423 66 Q HA 0.756 5.096 4.340 0.001 0.000 0.278 66 Q C -0.741 175.274 176.000 0.026 0.000 1.097 66 Q CA -0.960 54.766 55.803 -0.127 0.000 0.809 66 Q CB 3.121 31.644 28.738 -0.359 0.000 1.391 66 Q HN 0.790 nan 8.270 nan 0.000 0.428 67 L N -2.075 119.139 121.223 -0.015 0.000 2.376 67 L HA 0.776 5.117 4.340 0.001 0.000 0.258 67 L C -1.203 175.500 176.870 -0.280 0.000 1.013 67 L CA -1.037 53.745 54.840 -0.098 0.000 0.822 67 L CB 2.479 44.472 42.059 -0.110 0.000 1.388 67 L HN 0.505 nan 8.230 nan 0.000 0.413 68 R N 2.035 122.208 120.500 -0.545 0.000 2.437 68 R HA 0.672 5.012 4.340 0.001 0.000 0.310 68 R C -1.603 174.399 176.300 -0.496 0.000 0.955 68 R CA -0.663 54.922 56.100 -0.859 0.000 0.851 68 R CB 1.806 31.149 30.300 -1.594 0.000 1.161 68 R HN 0.906 nan 8.270 nan 0.000 0.446 69 I N 3.628 123.962 120.570 -0.393 0.000 2.406 69 I HA 0.282 4.453 4.170 0.001 0.000 0.290 69 I C -1.199 174.766 176.117 -0.254 0.000 0.999 69 I CA -0.783 60.340 61.300 -0.294 0.000 1.124 69 I CB 1.537 39.368 38.000 -0.282 0.000 1.289 69 I HN 0.581 nan 8.210 nan 0.000 0.441 70 D N 7.129 127.412 120.400 -0.195 0.000 2.274 70 D HA 0.282 4.923 4.640 0.001 0.000 0.239 70 D C 0.051 176.309 176.300 -0.069 0.000 1.104 70 D CA -0.020 53.924 54.000 -0.094 0.000 0.840 70 D CB 0.760 41.510 40.800 -0.083 0.000 1.100 70 D HN 0.451 nan 8.370 nan 0.000 0.477 71 H N 1.303 120.328 119.070 -0.075 0.000 2.871 71 H HA 0.047 4.604 4.556 0.001 0.000 0.377 71 H C 1.028 176.328 175.328 -0.046 0.000 1.307 71 H CA 0.134 56.149 56.048 -0.055 0.000 1.449 71 H CB 1.215 30.952 29.762 -0.041 0.000 1.452 71 H HN 0.294 nan 8.280 nan 0.000 0.619 72 L N 1.256 122.528 121.223 0.082 0.000 2.645 72 L HA 0.022 4.362 4.340 0.001 0.000 0.234 72 L C 0.890 177.780 176.870 0.034 0.000 1.165 72 L CA -0.167 54.692 54.840 0.031 0.000 0.944 72 L CB -0.493 41.569 42.059 0.007 0.000 1.149 72 L HN 0.555 nan 8.230 nan 0.000 0.446 73 D N -0.184 120.246 120.400 0.050 0.000 2.387 73 D HA 0.151 4.792 4.640 0.001 0.000 0.251 73 D C 1.140 177.447 176.300 0.011 0.000 1.141 73 D CA 0.083 54.096 54.000 0.022 0.000 0.987 73 D CB 1.913 42.717 40.800 0.007 0.000 1.116 73 D HN -0.050 nan 8.370 nan 0.000 0.491 74 A N 1.085 123.907 122.820 0.003 0.000 1.917 74 A HA -0.174 4.146 4.320 0.001 0.000 0.219 74 A C 1.966 179.550 177.584 -0.000 0.000 1.182 74 A CA 1.658 53.695 52.037 -0.000 0.000 0.633 74 A CB -0.595 18.403 19.000 -0.002 0.000 0.819 74 A HN 0.526 nan 8.150 nan 0.000 0.448 75 S N -0.491 115.208 115.700 -0.002 0.000 2.614 75 S HA 0.205 4.676 4.470 0.001 0.000 0.230 75 S C -0.042 174.559 174.600 0.002 0.000 0.952 75 S CA -0.124 58.075 58.200 -0.002 0.000 0.949 75 S CB -0.097 63.100 63.200 -0.006 0.000 0.786 75 S HN 0.597 nan 8.310 nan 0.000 0.478 76 Q N 1.876 121.681 119.800 0.009 0.000 2.417 76 Q HA -0.224 4.117 4.340 0.001 0.000 0.368 76 Q C -0.033 175.985 176.000 0.030 0.000 1.359 76 Q CA 0.364 56.180 55.803 0.022 0.000 1.122 76 Q CB -1.078 27.662 28.738 0.003 0.000 1.295 76 Q HN 0.640 nan 8.270 nan 0.000 0.337 77 E N 2.549 122.767 120.200 0.029 0.000 2.585 77 E HA -0.007 4.343 4.350 0.001 0.000 0.252 77 E C -1.964 174.691 176.600 0.093 0.000 0.981 77 E CA -1.157 55.244 56.400 0.003 0.000 0.943 77 E CB 0.641 30.248 29.700 -0.155 0.000 0.923 77 E HN 0.174 nan 8.360 nan 0.000 0.486 78 P HA 0.055 nan 4.420 nan 0.000 0.285 78 P C -1.421 175.907 177.300 0.047 0.000 1.259 78 P CA -0.169 62.937 63.100 0.009 0.000 0.794 78 P CB 1.053 32.762 31.700 0.015 0.000 0.940 79 Q N 3.169 122.941 119.800 -0.047 0.000 2.269 79 Q HA 0.328 4.668 4.340 0.001 0.000 0.263 79 Q C -1.736 174.185 176.000 -0.132 0.000 0.983 79 Q CA -0.562 55.256 55.803 0.025 0.000 0.777 79 Q CB 0.989 29.821 28.738 0.157 0.000 1.273 79 Q HN 0.340 nan 8.270 nan 0.000 0.440 80 W N 4.633 125.911 121.300 -0.036 0.000 2.315 80 W HA 0.594 5.255 4.660 0.001 0.000 0.316 80 W C -0.133 176.315 176.519 -0.118 0.000 1.211 80 W CA -0.190 57.090 57.345 -0.108 0.000 1.201 80 W CB 0.784 30.155 29.460 -0.148 0.000 1.184 80 W HN 0.452 nan 8.180 nan 0.000 0.544 81 I N 1.353 121.939 120.570 0.026 0.000 2.828 81 I HA 0.375 4.546 4.170 0.001 0.000 0.302 81 I C -1.057 175.018 176.117 -0.070 0.000 1.101 81 I CA -1.275 60.029 61.300 0.007 0.000 1.031 81 I CB 1.828 39.822 38.000 -0.009 0.000 1.231 81 I HN 0.291 nan 8.210 nan 0.000 0.427 82 W N 4.420 125.752 121.300 0.054 0.000 2.351 82 W HA 0.405 5.066 4.660 0.002 0.000 0.311 82 W C 1.290 177.829 176.519 0.033 0.000 1.168 82 W CA -0.531 56.840 57.345 0.044 0.000 1.200 82 W CB 1.091 30.567 29.460 0.027 0.000 1.221 82 W HN 0.429 nan 8.180 nan 0.000 0.519 83 M N 1.787 121.561 119.600 0.289 0.000 2.202 83 M HA -0.218 4.262 4.480 0.001 0.000 0.262 83 M C 1.836 178.267 176.300 0.218 0.000 1.063 83 M CA 1.598 57.020 55.300 0.204 0.000 1.097 83 M CB -0.425 32.323 32.600 0.247 0.000 1.382 83 M HN 0.531 nan 8.290 nan 0.000 0.413 84 D N 0.001 120.556 120.400 0.257 0.000 2.263 84 D HA -0.181 4.460 4.640 0.001 0.000 0.208 84 D C 1.535 177.889 176.300 0.090 0.000 0.971 84 D CA 0.881 54.972 54.000 0.151 0.000 0.867 84 D CB -0.484 40.504 40.800 0.313 0.000 0.929 84 D HN 0.265 nan 8.370 nan 0.000 0.492 85 R N 0.418 120.982 120.500 0.107 0.000 2.276 85 R HA 0.223 4.563 4.340 0.001 0.000 0.203 85 R C 0.807 177.122 176.300 0.025 0.000 1.017 85 R CA -0.095 56.038 56.100 0.055 0.000 1.010 85 R CB -0.286 30.062 30.300 0.079 0.000 0.900 85 R HN 0.368 nan 8.270 nan 0.000 0.469 86 I N 1.509 122.084 120.570 0.007 0.000 2.441 86 I HA -0.014 4.156 4.170 0.001 0.000 0.287 86 I C 1.538 177.710 176.117 0.092 0.000 1.049 86 I CA -0.227 61.008 61.300 -0.107 0.000 1.381 86 I CB 1.520 39.207 38.000 -0.522 0.000 1.409 86 I HN -0.191 nan 8.210 nan 0.000 0.523 87 V N 2.578 122.527 119.914 0.059 0.000 3.645 87 V HA 0.689 4.810 4.120 0.001 0.000 0.275 87 V C 0.474 176.725 176.094 0.262 0.000 1.356 87 V CA 0.320 62.742 62.300 0.204 0.000 1.051 87 V CB 0.028 31.920 31.823 0.115 0.000 0.828 87 V HN 0.785 nan 8.190 nan 0.000 0.441 88 A N -0.581 122.250 122.820 0.019 0.000 2.597 88 A HA 0.784 5.105 4.320 0.001 0.000 0.292 88 A C -1.442 175.873 177.584 -0.448 0.000 1.057 88 A CA -0.189 51.807 52.037 -0.067 0.000 0.674 88 A CB 1.832 20.822 19.000 -0.016 0.000 1.278 88 A HN 0.726 nan 8.150 nan 0.000 0.416 89 V N 2.631 122.225 119.914 -0.533 0.000 2.559 89 V HA 0.475 4.595 4.120 0.001 0.000 0.289 89 V C -1.265 174.586 176.094 -0.406 0.000 1.036 89 V CA -0.437 61.596 62.300 -0.446 0.000 0.887 89 V CB 1.377 32.939 31.823 -0.434 0.000 1.022 89 V HN 1.008 nan 8.190 nan 0.000 0.442 90 H N 3.712 122.757 119.070 -0.042 0.000 2.573 90 H HA 0.685 5.241 4.556 0.001 0.000 0.351 90 H C -2.407 172.902 175.328 -0.030 0.000 1.163 90 H CA -2.217 53.824 56.048 -0.012 0.000 1.205 90 H CB 0.959 30.717 29.762 -0.006 0.000 1.605 90 H HN 0.326 nan 8.280 nan 0.000 0.525 91 P HA -0.089 nan 4.420 nan 0.000 0.288 91 P C 0.387 177.701 177.300 0.023 0.000 1.320 91 P CA 0.394 63.517 63.100 0.038 0.000 0.862 91 P CB 0.465 32.185 31.700 0.033 0.000 1.369 92 M N -4.941 114.661 119.600 0.003 0.000 1.630 92 M HA 0.183 4.664 4.480 0.001 0.000 0.257 92 M C -1.935 174.359 176.300 -0.010 0.000 0.943 92 M CA 0.087 55.381 55.300 -0.010 0.000 0.983 92 M CB -2.254 30.332 32.600 -0.024 0.000 1.922 92 M HN 0.167 nan 8.290 nan 0.000 0.709 93 P HA 0.000 nan 4.420 nan 0.000 0.216 93 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 93 P CB 0.000 31.697 31.700 -0.005 0.000 0.726