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 1x9u_1_B DATA FIRST_RESID 0 DATA SEQUENCE MEDYDVGGDM EWKRPSDPKF YITWATGKTF RVGDELEFDF AAGMHDVAVV DATA SEQUENCE TKDAFDNcKK ENPISHMTTP PVKIMLNTTG PQYYICTVGD HcRVGQKLSI DATA SEQUENCE NVVG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.282 176.300 -0.029 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 1 E N 1.433 121.618 120.200 -0.025 0.000 2.199 1 E HA 0.493 4.842 4.350 -0.002 0.000 0.269 1 E C -1.419 175.091 176.600 -0.149 0.000 0.899 1 E CA -0.069 56.240 56.400 -0.151 0.000 0.772 1 E CB 1.281 30.844 29.700 -0.229 0.000 1.155 1 E HN -0.035 nan 8.360 nan 0.000 0.408 2 D N 3.105 123.362 120.400 -0.239 0.000 2.344 2 D HA 0.221 4.860 4.640 -0.002 0.000 0.239 2 D C -0.968 175.201 176.300 -0.219 0.000 1.064 2 D CA -0.174 53.758 54.000 -0.113 0.000 0.829 2 D CB 0.569 41.334 40.800 -0.058 0.000 1.129 2 D HN 0.353 nan 8.370 nan 0.000 0.506 3 Y N 0.823 121.200 120.300 0.128 0.000 2.330 3 Y HA 0.227 4.776 4.550 -0.002 0.000 0.336 3 Y C 0.519 176.495 175.900 0.127 0.000 1.036 3 Y CA -0.706 57.535 58.100 0.234 0.000 1.125 3 Y CB 1.300 40.052 38.460 0.487 0.000 1.194 3 Y HN 0.134 nan 8.280 nan 0.000 0.469 4 D N 3.398 123.958 120.400 0.267 0.000 2.380 4 D HA 0.161 4.800 4.640 -0.002 0.000 0.230 4 D C -0.460 175.780 176.300 -0.101 0.000 1.154 4 D CA -0.120 53.906 54.000 0.044 0.000 0.859 4 D CB 1.593 42.433 40.800 0.067 0.000 1.045 4 D HN 0.221 nan 8.370 nan 0.000 0.495 5 V N 2.197 121.785 119.914 -0.543 0.000 2.493 5 V HA 0.272 4.391 4.120 -0.002 0.000 0.292 5 V C 1.622 177.251 176.094 -0.775 0.000 1.016 5 V CA 1.087 62.637 62.300 -1.250 0.000 1.097 5 V CB 0.591 31.598 31.823 -1.359 0.000 0.947 5 V HN 0.972 nan 8.190 nan 0.000 0.479 6 G N 3.206 111.200 108.800 -1.345 0.000 2.194 6 G HA2 0.028 3.987 3.960 -0.002 0.000 0.236 6 G HA3 0.028 3.987 3.960 -0.002 0.000 0.236 6 G C 1.015 175.880 174.900 -0.059 0.000 0.987 6 G CA 0.291 45.221 45.100 -0.282 0.000 0.635 6 G HN 2.148 nan 8.290 nan 0.000 0.520 7 G N 0.555 109.340 108.800 -0.025 0.000 2.550 7 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.277 7 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.277 7 G C 0.674 175.678 174.900 0.173 0.000 1.190 7 G CA 0.976 46.237 45.100 0.269 0.000 0.971 7 G HN 0.765 nan 8.290 nan 0.000 0.559 8 D N 0.201 120.707 120.400 0.176 0.000 2.263 8 D HA -0.048 4.591 4.640 -0.002 0.000 0.208 8 D C 2.582 178.950 176.300 0.113 0.000 0.971 8 D CA 1.414 55.490 54.000 0.125 0.000 0.867 8 D CB -0.127 40.739 40.800 0.110 0.000 0.929 8 D HN 0.269 nan 8.370 nan 0.000 0.492 9 M N 0.312 120.002 119.600 0.149 0.000 2.492 9 M HA 0.032 4.511 4.480 -0.002 0.000 0.262 9 M C 0.566 176.918 176.300 0.087 0.000 1.090 9 M CA 0.496 55.843 55.300 0.078 0.000 1.110 9 M CB -0.500 32.107 32.600 0.012 0.000 1.407 9 M HN 0.040 nan 8.290 nan 0.000 0.470 10 E N -1.119 119.164 120.200 0.138 0.000 3.964 10 E HA -0.290 4.059 4.350 -0.002 0.000 0.215 10 E C -0.374 176.415 176.600 0.314 0.000 1.473 10 E CA 0.851 57.353 56.400 0.170 0.000 2.344 10 E CB -1.063 28.731 29.700 0.155 0.000 2.114 10 E HN 0.596 nan 8.360 nan 0.000 0.475 11 W N 3.219 124.564 121.300 0.075 0.000 2.357 11 W HA 0.348 5.006 4.660 -0.002 0.000 0.317 11 W C -0.053 176.327 176.519 -0.233 0.000 1.101 11 W CA -0.164 57.193 57.345 0.021 0.000 1.380 11 W CB 0.061 29.607 29.460 0.143 0.000 1.266 11 W HN 0.470 nan 8.180 nan 0.000 0.419 12 K N 3.504 123.627 120.400 -0.461 0.000 2.571 12 K HA 0.403 4.722 4.320 -0.002 0.000 0.289 12 K C -1.112 175.128 176.600 -0.601 0.000 1.028 12 K CA -1.166 54.610 56.287 -0.852 0.000 0.895 12 K CB 1.292 33.567 32.500 -0.375 0.000 1.534 12 K HN 0.336 nan 8.250 nan 0.000 0.421 13 R N 2.052 122.260 120.500 -0.487 0.000 2.343 13 R HA 0.168 4.507 4.340 -0.002 0.000 0.326 13 R C -1.951 174.172 176.300 -0.296 0.000 1.055 13 R CA -1.141 54.706 56.100 -0.423 0.000 0.961 13 R CB 0.246 30.189 30.300 -0.595 0.000 0.978 13 R HN 0.464 nan 8.270 nan 0.000 0.443 14 P HA 0.099 nan 4.420 nan 0.000 0.277 14 P C -0.368 176.837 177.300 -0.159 0.000 1.240 14 P CA -0.329 62.614 63.100 -0.261 0.000 0.798 14 P CB 1.622 33.234 31.700 -0.146 0.000 0.979 15 S N -0.259 115.347 115.700 -0.157 0.000 2.446 15 S HA -0.037 4.432 4.470 -0.002 0.000 0.225 15 S C 0.610 175.194 174.600 -0.027 0.000 1.016 15 S CA 0.862 59.013 58.200 -0.082 0.000 0.943 15 S CB -0.306 62.849 63.200 -0.075 0.000 0.786 15 S HN 0.662 nan 8.310 nan 0.000 0.508 16 D N 1.169 121.570 120.400 0.002 0.000 2.425 16 D HA 0.274 4.913 4.640 -0.002 0.000 0.240 16 D C -1.949 174.406 176.300 0.092 0.000 1.080 16 D CA -2.470 51.563 54.000 0.056 0.000 0.836 16 D CB 1.675 42.530 40.800 0.091 0.000 1.125 16 D HN -0.108 nan 8.370 nan 0.000 0.525 17 P HA -0.148 nan 4.420 nan 0.000 0.226 17 P C 0.615 178.003 177.300 0.147 0.000 1.146 17 P CA 0.718 63.879 63.100 0.101 0.000 0.773 17 P CB 0.382 32.121 31.700 0.066 0.000 0.772 18 K N -1.634 118.849 120.400 0.138 0.000 2.404 18 K HA 0.056 4.375 4.320 -0.002 0.000 0.194 18 K C 1.641 178.324 176.600 0.137 0.000 1.023 18 K CA -0.255 56.115 56.287 0.137 0.000 1.094 18 K CB -0.628 31.927 32.500 0.092 0.000 0.841 18 K HN 0.110 nan 8.250 nan 0.000 0.523 19 F N 1.277 121.226 119.950 -0.001 0.000 2.063 19 F HA -0.335 4.191 4.527 -0.002 0.000 0.298 19 F C 1.635 177.362 175.800 -0.122 0.000 1.105 19 F CA 1.905 59.826 58.000 -0.131 0.000 1.215 19 F CB -0.260 38.536 39.000 -0.339 0.000 0.972 19 F HN 0.019 nan 8.300 nan 0.000 0.483 20 Y N -0.436 120.026 120.300 0.270 0.000 2.516 20 Y HA 0.003 4.552 4.550 -0.001 0.000 0.291 20 Y C 2.250 178.326 175.900 0.294 0.000 1.131 20 Y CA 0.726 59.011 58.100 0.309 0.000 1.281 20 Y CB -0.503 38.226 38.460 0.448 0.000 1.013 20 Y HN 0.094 nan 8.280 nan 0.000 0.554 21 I N -0.867 119.887 120.570 0.307 0.000 2.202 21 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 21 I C 2.112 178.299 176.117 0.118 0.000 1.091 21 I CA 1.542 62.978 61.300 0.228 0.000 1.368 21 I CB -0.553 37.556 38.000 0.182 0.000 1.058 21 I HN 0.128 nan 8.210 nan 0.000 0.410 22 T N -0.200 114.370 114.554 0.027 0.000 2.746 22 T HA -0.255 4.094 4.350 -0.002 0.000 0.267 22 T C 1.412 176.064 174.700 -0.080 0.000 1.039 22 T CA 1.580 63.645 62.100 -0.058 0.000 1.142 22 T CB -0.443 68.349 68.868 -0.127 0.000 0.866 22 T HN 0.547 nan 8.240 nan 0.000 0.444 23 W N 2.080 123.223 121.300 -0.261 0.000 2.358 23 W HA -0.022 4.637 4.660 -0.001 0.000 0.303 23 W C 2.423 178.936 176.519 -0.010 0.000 1.208 23 W CA 0.998 58.234 57.345 -0.182 0.000 1.274 23 W CB -0.447 28.900 29.460 -0.188 0.000 1.138 23 W HN 0.207 nan 8.180 nan 0.000 0.515 24 A N -0.271 122.547 122.820 -0.003 0.000 2.119 24 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 24 A C 1.184 178.636 177.584 -0.220 0.000 1.153 24 A CA 1.207 53.144 52.037 -0.166 0.000 0.692 24 A CB -1.167 17.975 19.000 0.237 0.000 0.799 24 A HN 0.096 nan 8.150 nan 0.000 0.458 25 T N 0.323 114.779 114.554 -0.162 0.000 2.902 25 T HA 0.401 4.750 4.350 -0.002 0.000 0.301 25 T C 1.370 175.940 174.700 -0.216 0.000 1.012 25 T CA 1.129 63.143 62.100 -0.144 0.000 1.151 25 T CB 0.618 69.434 68.868 -0.087 0.000 0.946 25 T HN 1.309 nan 8.240 nan 0.000 0.542 26 G N 3.035 111.720 108.800 -0.191 0.000 2.176 26 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 26 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 26 G C 0.030 174.755 174.900 -0.292 0.000 0.979 26 G CA -0.050 44.929 45.100 -0.202 0.000 0.641 26 G HN 0.652 nan 8.290 nan 0.000 0.530 27 K N 0.763 120.899 120.400 -0.441 0.000 2.182 27 K HA 0.568 4.887 4.320 -0.002 0.000 0.262 27 K C -0.638 175.496 176.600 -0.776 0.000 0.957 27 K CA -0.341 55.514 56.287 -0.721 0.000 0.842 27 K CB 1.549 33.319 32.500 -1.216 0.000 1.099 27 K HN 0.058 nan 8.250 nan 0.000 0.438 28 T N 3.522 117.687 114.554 -0.648 0.000 2.821 28 T HA 0.336 4.686 4.350 -0.002 0.000 0.307 28 T C -0.580 173.828 174.700 -0.487 0.000 1.034 28 T CA -0.553 61.293 62.100 -0.422 0.000 0.953 28 T CB -0.106 68.642 68.868 -0.199 0.000 0.968 28 T HN 0.226 nan 8.240 nan 0.000 0.462 29 F N 3.306 123.160 119.950 -0.160 0.000 2.424 29 F HA 0.444 4.971 4.527 -0.001 0.000 0.356 29 F C 1.276 177.057 175.800 -0.031 0.000 1.110 29 F CA -0.828 57.102 58.000 -0.117 0.000 1.161 29 F CB 0.731 39.634 39.000 -0.162 0.000 1.115 29 F HN 0.189 nan 8.300 nan 0.000 0.507 30 R N 1.857 122.452 120.500 0.158 0.000 2.664 30 R HA 0.583 4.922 4.340 -0.002 0.000 0.286 30 R C -0.995 175.369 176.300 0.107 0.000 0.967 30 R CA -1.253 54.906 56.100 0.099 0.000 0.933 30 R CB 1.890 32.228 30.300 0.063 0.000 1.146 30 R HN 0.337 nan 8.270 nan 0.000 0.468 31 V N 1.916 121.873 119.914 0.072 0.000 2.694 31 V HA 0.074 4.193 4.120 -0.002 0.000 0.306 31 V C 1.436 177.569 176.094 0.065 0.000 1.054 31 V CA 2.006 64.344 62.300 0.064 0.000 1.161 31 V CB 0.747 32.595 31.823 0.042 0.000 0.916 31 V HN 1.170 nan 8.190 nan 0.000 0.490 32 G N 3.296 112.137 108.800 0.068 0.000 2.213 32 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.226 32 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.226 32 G C 0.002 174.951 174.900 0.081 0.000 0.992 32 G CA 0.068 45.205 45.100 0.062 0.000 0.632 32 G HN 0.655 nan 8.290 nan 0.000 0.511 33 D N 0.547 121.021 120.400 0.124 0.000 2.398 33 D HA 0.590 5.229 4.640 -0.002 0.000 0.247 33 D C 0.448 176.847 176.300 0.165 0.000 1.227 33 D CA 0.210 54.317 54.000 0.178 0.000 0.980 33 D CB 1.101 42.097 40.800 0.326 0.000 1.106 33 D HN 0.510 nan 8.370 nan 0.000 0.493 34 E N -0.201 120.113 120.200 0.189 0.000 2.367 34 E HA 0.516 4.865 4.350 -0.002 0.000 0.273 34 E C -1.463 175.233 176.600 0.160 0.000 0.903 34 E CA -0.639 55.840 56.400 0.131 0.000 0.764 34 E CB 1.352 31.097 29.700 0.074 0.000 1.252 34 E HN 0.239 nan 8.360 nan 0.000 0.446 35 L N 2.405 123.657 121.223 0.048 0.000 2.346 35 L HA 0.521 4.860 4.340 -0.002 0.000 0.276 35 L C -0.465 176.320 176.870 -0.142 0.000 1.006 35 L CA -0.701 54.086 54.840 -0.089 0.000 0.817 35 L CB 1.978 43.841 42.059 -0.327 0.000 1.272 35 L HN 0.607 nan 8.230 nan 0.000 0.421 36 E N 2.262 122.325 120.200 -0.227 0.000 2.210 36 E HA 0.481 4.830 4.350 -0.002 0.000 0.266 36 E C -1.749 174.647 176.600 -0.340 0.000 0.883 36 E CA -0.629 55.682 56.400 -0.148 0.000 0.761 36 E CB 1.428 31.094 29.700 -0.058 0.000 1.156 36 E HN 0.318 nan 8.360 nan 0.000 0.412 37 F N 3.194 123.045 119.950 -0.165 0.000 2.402 37 F HA 0.334 4.860 4.527 -0.001 0.000 0.355 37 F C -0.022 175.827 175.800 0.082 0.000 1.123 37 F CA -0.734 57.176 58.000 -0.149 0.000 1.021 37 F CB 1.248 40.020 39.000 -0.380 0.000 1.160 37 F HN 0.247 nan 8.300 nan 0.000 0.451 38 D N 4.918 125.489 120.400 0.284 0.000 2.192 38 D HA 0.596 5.235 4.640 -0.002 0.000 0.246 38 D C -0.549 175.980 176.300 0.382 0.000 1.042 38 D CA 0.100 54.193 54.000 0.154 0.000 0.847 38 D CB 2.287 43.132 40.800 0.075 0.000 1.186 38 D HN 0.366 nan 8.370 nan 0.000 0.461 39 F N -1.194 118.875 119.950 0.197 0.000 2.807 39 F HA 0.600 5.126 4.527 -0.002 0.000 0.316 39 F C -1.539 174.379 175.800 0.196 0.000 1.162 39 F CA -1.524 56.626 58.000 0.250 0.000 0.910 39 F CB 0.653 39.894 39.000 0.401 0.000 1.314 39 F HN 0.251 nan 8.300 nan 0.000 0.454 40 A N 1.444 124.533 122.820 0.449 0.000 2.366 40 A HA 0.740 5.059 4.320 -0.002 0.000 0.272 40 A C 0.326 178.102 177.584 0.319 0.000 1.135 40 A CA -0.169 52.016 52.037 0.247 0.000 0.804 40 A CB -0.124 18.988 19.000 0.186 0.000 1.064 40 A HN 1.788 nan 8.150 nan 0.000 0.499 41 A N 1.859 124.777 122.820 0.163 0.000 2.587 41 A HA 0.430 4.749 4.320 -0.002 0.000 0.235 41 A C 1.733 179.414 177.584 0.162 0.000 1.044 41 A CA 0.951 53.095 52.037 0.178 0.000 0.754 41 A CB -0.688 18.355 19.000 0.071 0.000 0.968 41 A HN 2.752 nan 8.150 nan 0.000 0.509 42 G N 1.168 110.070 108.800 0.170 0.000 2.220 42 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.269 42 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.269 42 G C 0.725 175.633 174.900 0.014 0.000 0.977 42 G CA 1.022 46.169 45.100 0.078 0.000 0.634 42 G HN 0.637 nan 8.290 nan 0.000 0.539 43 M N -0.187 119.419 119.600 0.010 0.000 2.516 43 M HA 0.330 4.809 4.480 -0.002 0.000 0.259 43 M C 0.907 176.863 176.300 -0.573 0.000 1.146 43 M CA 0.924 56.087 55.300 -0.227 0.000 1.122 43 M CB -0.458 32.018 32.600 -0.207 0.000 1.341 43 M HN 0.412 nan 8.290 nan 0.000 0.478 44 H N -0.335 118.742 119.070 0.013 0.000 2.990 44 H HA 0.520 5.075 4.556 -0.002 0.000 0.336 44 H C -1.139 173.894 175.328 -0.492 0.000 1.306 44 H CA -0.914 54.996 56.048 -0.229 0.000 1.118 44 H CB 1.668 31.199 29.762 -0.386 0.000 1.856 44 H HN 0.022 nan 8.280 nan 0.000 0.538 45 D N -0.795 119.436 120.400 -0.282 0.000 2.825 45 D HA 0.477 5.116 4.640 -0.002 0.000 0.327 45 D C -1.191 175.056 176.300 -0.088 0.000 1.277 45 D CA -0.654 53.176 54.000 -0.284 0.000 0.950 45 D CB 1.151 41.956 40.800 0.008 0.000 1.438 45 D HN 0.217 nan 8.370 nan 0.000 0.526 46 V N -0.601 119.275 119.914 -0.063 0.000 2.623 46 V HA 0.799 4.918 4.120 -0.002 0.000 0.304 46 V C -0.767 175.369 176.094 0.069 0.000 1.054 46 V CA -0.655 61.560 62.300 -0.142 0.000 0.882 46 V CB 1.187 32.649 31.823 -0.602 0.000 1.002 46 V HN 0.993 nan 8.190 nan 0.000 0.424 47 A N 4.267 127.156 122.820 0.116 0.000 2.330 47 A HA 0.849 5.168 4.320 -0.002 0.000 0.313 47 A C -0.859 176.787 177.584 0.103 0.000 1.124 47 A CA -0.566 51.554 52.037 0.138 0.000 0.774 47 A CB 1.658 20.697 19.000 0.066 0.000 1.198 47 A HN 0.681 nan 8.150 nan 0.000 0.465 48 V N 3.751 123.708 119.914 0.072 0.000 2.406 48 V HA 0.503 4.622 4.120 -0.002 0.000 0.272 48 V C 0.414 176.495 176.094 -0.022 0.000 1.043 48 V CA -0.069 62.220 62.300 -0.019 0.000 0.915 48 V CB 0.636 32.456 31.823 -0.006 0.000 0.988 48 V HN 1.007 nan 8.190 nan 0.000 0.466 49 V N 1.942 121.842 119.914 -0.024 0.000 3.158 49 V HA 0.827 4.946 4.120 -0.002 0.000 0.311 49 V C 0.189 176.295 176.094 0.021 0.000 1.181 49 V CA -0.536 61.773 62.300 0.015 0.000 1.054 49 V CB 1.937 33.795 31.823 0.058 0.000 1.085 49 V HN 0.793 nan 8.190 nan 0.000 0.446 50 T N -1.675 112.867 114.554 -0.021 0.000 2.788 50 T HA 0.270 4.619 4.350 -0.002 0.000 0.287 50 T C 0.940 175.454 174.700 -0.310 0.000 1.007 50 T CA 0.431 62.483 62.100 -0.080 0.000 1.005 50 T CB 0.893 69.720 68.868 -0.068 0.000 1.012 50 T HN 1.036 nan 8.240 nan 0.000 0.530 51 K N 0.187 120.245 120.400 -0.571 0.000 2.063 51 K HA -0.227 4.092 4.320 -0.002 0.000 0.208 51 K C 1.832 178.232 176.600 -0.332 0.000 1.048 51 K CA 2.167 57.887 56.287 -0.944 0.000 0.928 51 K CB -0.456 31.660 32.500 -0.639 0.000 0.713 51 K HN 0.818 nan 8.250 nan 0.000 0.442 52 D N -0.381 119.912 120.400 -0.178 0.000 2.144 52 D HA -0.089 4.550 4.640 -0.002 0.000 0.200 52 D C 1.699 177.966 176.300 -0.055 0.000 0.978 52 D CA 1.245 55.194 54.000 -0.085 0.000 0.833 52 D CB 0.018 40.780 40.800 -0.062 0.000 0.961 52 D HN 0.327 nan 8.370 nan 0.000 0.470 53 A N -0.411 122.379 122.820 -0.051 0.000 1.933 53 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 53 A C 2.083 179.672 177.584 0.009 0.000 1.175 53 A CA 1.122 53.146 52.037 -0.022 0.000 0.628 53 A CB -1.122 17.871 19.000 -0.012 0.000 0.814 53 A HN 0.458 nan 8.150 nan 0.000 0.444 54 F N 1.370 121.236 119.950 -0.139 0.000 2.051 54 F HA -0.175 4.351 4.527 -0.002 0.000 0.296 54 F C 1.821 177.593 175.800 -0.047 0.000 1.122 54 F CA 2.167 60.117 58.000 -0.083 0.000 1.201 54 F CB -0.266 38.631 39.000 -0.172 0.000 0.978 54 F HN 0.231 nan 8.300 nan 0.000 0.472 55 D N 0.109 120.495 120.400 -0.023 0.000 2.149 55 D HA -0.187 4.452 4.640 -0.002 0.000 0.198 55 D C 1.378 177.595 176.300 -0.139 0.000 0.990 55 D CA 1.362 55.304 54.000 -0.097 0.000 0.839 55 D CB -0.478 40.330 40.800 0.013 0.000 0.948 55 D HN 0.403 nan 8.370 nan 0.000 0.460 56 N N -0.297 118.343 118.700 -0.100 0.000 2.230 56 N HA 0.014 4.753 4.740 -0.002 0.000 0.202 56 N C -0.030 175.427 175.510 -0.088 0.000 1.119 56 N CA -0.001 52.999 53.050 -0.082 0.000 0.851 56 N CB 0.476 38.930 38.487 -0.054 0.000 0.990 56 N HN 0.035 nan 8.380 nan 0.000 0.497 57 c N 1.839 120.368 118.600 -0.118 0.000 4.028 57 c HA -0.149 4.420 4.570 -0.002 0.000 0.300 57 c C 0.730 174.783 174.090 -0.061 0.000 1.399 57 c CA 0.178 56.451 56.329 -0.093 0.000 2.051 57 c CB -1.985 40.469 42.510 -0.093 0.000 1.318 57 c HN 0.271 nan 8.230 nan 0.000 0.696 58 K N 0.788 121.158 120.400 -0.050 0.000 2.310 58 K HA 0.160 4.479 4.320 -0.002 0.000 0.290 58 K C 1.122 177.692 176.600 -0.051 0.000 1.077 58 K CA 0.051 56.310 56.287 -0.047 0.000 0.922 58 K CB 0.546 33.021 32.500 -0.042 0.000 1.057 58 K HN 0.601 nan 8.250 nan 0.000 0.479 59 K N 2.108 122.469 120.400 -0.065 0.000 2.167 59 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 59 K C 0.001 176.531 176.600 -0.118 0.000 1.052 59 K CA 0.811 57.043 56.287 -0.091 0.000 0.956 59 K CB 0.155 32.595 32.500 -0.099 0.000 0.735 59 K HN 0.506 nan 8.250 nan 0.000 0.451 60 E N 1.716 121.862 120.200 -0.090 0.000 2.383 60 E HA 0.045 4.394 4.350 -0.002 0.000 0.264 60 E C -0.305 176.252 176.600 -0.071 0.000 1.050 60 E CA -0.044 56.305 56.400 -0.085 0.000 0.896 60 E CB 0.259 29.923 29.700 -0.060 0.000 0.982 60 E HN 0.087 nan 8.360 nan 0.000 0.424 61 N N 1.036 119.695 118.700 -0.068 0.000 2.714 61 N HA -0.123 4.616 4.740 -0.002 0.000 0.253 61 N C -2.356 173.131 175.510 -0.039 0.000 1.024 61 N CA 0.442 53.466 53.050 -0.044 0.000 0.726 61 N CB -1.457 37.011 38.487 -0.031 0.000 0.908 61 N HN 0.404 nan 8.380 nan 0.000 0.542 62 P HA 0.199 nan 4.420 nan 0.000 0.275 62 P C 1.480 178.779 177.300 -0.002 0.000 1.266 62 P CA -0.543 62.540 63.100 -0.028 0.000 0.793 62 P CB 0.873 32.549 31.700 -0.040 0.000 1.074 63 I N -0.961 119.612 120.570 0.005 0.000 2.252 63 I HA -0.115 4.054 4.170 -0.002 0.000 0.245 63 I C 1.126 177.260 176.117 0.029 0.000 1.102 63 I CA 1.541 62.847 61.300 0.010 0.000 1.385 63 I CB -0.210 37.790 38.000 -0.000 0.000 1.064 63 I HN 0.295 nan 8.210 nan 0.000 0.414 64 S N -2.050 113.678 115.700 0.047 0.000 2.607 64 S HA 0.535 5.004 4.470 -0.002 0.000 0.273 64 S C -1.368 173.317 174.600 0.141 0.000 1.148 64 S CA -0.486 57.761 58.200 0.078 0.000 0.833 64 S CB 2.217 65.456 63.200 0.064 0.000 1.130 64 S HN 0.290 nan 8.310 nan 0.000 0.470 65 H N 1.628 120.703 119.070 0.008 0.000 3.128 65 H HA 0.590 5.144 4.556 -0.002 0.000 0.336 65 H C -1.622 173.714 175.328 0.013 0.000 1.026 65 H CA -0.737 55.314 56.048 0.005 0.000 1.376 65 H CB 0.564 30.330 29.762 0.006 0.000 1.882 65 H HN 0.501 nan 8.280 nan 0.000 0.479 66 M N 3.649 123.130 119.600 -0.198 0.000 2.326 66 M HA 0.357 4.836 4.480 -0.002 0.000 0.306 66 M C 0.322 176.514 176.300 -0.181 0.000 1.054 66 M CA -0.858 54.327 55.300 -0.193 0.000 0.922 66 M CB 0.514 33.089 32.600 -0.043 0.000 1.632 66 M HN 0.658 nan 8.290 nan 0.000 0.436 67 T N -2.421 112.047 114.554 -0.144 0.000 2.990 67 T HA 0.153 4.502 4.350 -0.002 0.000 0.250 67 T C 0.630 175.442 174.700 0.186 0.000 1.041 67 T CA 0.509 62.613 62.100 0.006 0.000 1.010 67 T CB -0.147 68.674 68.868 -0.079 0.000 1.003 67 T HN 0.815 nan 8.240 nan 0.000 0.499 68 T N 2.197 116.811 114.554 0.101 0.000 2.795 68 T HA 0.652 5.001 4.350 -0.002 0.000 0.282 68 T C -3.016 171.642 174.700 -0.071 0.000 0.980 68 T CA -1.950 60.173 62.100 0.039 0.000 1.012 68 T CB 1.794 70.658 68.868 -0.007 0.000 0.936 68 T HN 0.034 nan 8.240 nan 0.000 0.457 69 P HA 0.480 nan 4.420 nan 0.000 0.284 69 P C -2.559 174.561 177.300 -0.300 0.000 1.258 69 P CA -1.703 60.999 63.100 -0.663 0.000 0.824 69 P CB 0.374 31.287 31.700 -1.310 0.000 1.038 70 P HA 0.244 nan 4.420 nan 0.000 0.281 70 P C -0.784 176.468 177.300 -0.080 0.000 1.249 70 P CA -0.457 62.516 63.100 -0.211 0.000 0.810 70 P CB 0.836 32.474 31.700 -0.104 0.000 1.008 71 V N 2.941 122.882 119.914 0.044 0.000 2.383 71 V HA 0.233 4.352 4.120 -0.002 0.000 0.275 71 V C 0.530 176.704 176.094 0.133 0.000 1.036 71 V CA -0.263 62.099 62.300 0.103 0.000 0.889 71 V CB 0.556 32.450 31.823 0.119 0.000 0.985 71 V HN 0.475 nan 8.190 nan 0.000 0.459 72 K N 5.981 126.425 120.400 0.072 0.000 2.307 72 K HA 0.694 5.013 4.320 -0.002 0.000 0.263 72 K C -1.084 175.555 176.600 0.065 0.000 0.973 72 K CA -0.357 55.967 56.287 0.062 0.000 0.846 72 K CB 1.915 34.433 32.500 0.030 0.000 1.100 72 K HN 0.541 nan 8.250 nan 0.000 0.438 73 I N 3.814 124.429 120.570 0.075 0.000 2.466 73 I HA 0.289 4.458 4.170 -0.002 0.000 0.289 73 I C -0.457 175.703 176.117 0.072 0.000 1.026 73 I CA -0.964 60.384 61.300 0.079 0.000 1.078 73 I CB 1.691 39.759 38.000 0.113 0.000 1.249 73 I HN 0.397 nan 8.210 nan 0.000 0.429 74 M N 6.426 126.066 119.600 0.067 0.000 2.235 74 M HA 0.353 4.832 4.480 -0.002 0.000 0.351 74 M C -0.313 176.032 176.300 0.076 0.000 1.178 74 M CA -0.299 55.041 55.300 0.067 0.000 1.143 74 M CB 0.971 33.603 32.600 0.053 0.000 1.530 74 M HN 0.403 nan 8.290 nan 0.000 0.461 75 L N 4.320 125.592 121.223 0.083 0.000 2.352 75 L HA 0.264 4.603 4.340 -0.002 0.000 0.272 75 L C 0.672 177.581 176.870 0.065 0.000 1.109 75 L CA -0.201 54.686 54.840 0.080 0.000 0.952 75 L CB -0.168 41.947 42.059 0.094 0.000 1.314 75 L HN 0.602 nan 8.230 nan 0.000 0.427 76 N N 1.351 120.082 118.700 0.051 0.000 2.235 76 N HA 0.067 4.806 4.740 -0.002 0.000 0.209 76 N C 0.112 175.641 175.510 0.031 0.000 1.122 76 N CA 0.112 53.187 53.050 0.041 0.000 0.845 76 N CB 1.018 39.526 38.487 0.036 0.000 1.004 76 N HN 0.555 nan 8.380 nan 0.000 0.499 77 T N -2.104 112.466 114.554 0.028 0.000 2.971 77 T HA 0.353 4.702 4.350 -0.002 0.000 0.304 77 T C 0.198 174.905 174.700 0.012 0.000 1.038 77 T CA -0.798 61.312 62.100 0.017 0.000 1.007 77 T CB 1.901 70.775 68.868 0.010 0.000 1.055 77 T HN 0.046 nan 8.240 nan 0.000 0.451 78 T N 0.486 115.046 114.554 0.011 0.000 2.860 78 T HA 0.656 5.005 4.350 -0.002 0.000 0.299 78 T C 0.963 175.658 174.700 -0.010 0.000 1.045 78 T CA 0.269 62.373 62.100 0.007 0.000 1.071 78 T CB 0.306 69.179 68.868 0.009 0.000 0.985 78 T HN 2.202 nan 8.240 nan 0.000 0.537 79 G N 1.193 109.980 108.800 -0.020 0.000 2.434 79 G HA2 0.148 4.107 3.960 -0.002 0.000 0.671 79 G HA3 0.148 4.107 3.960 -0.002 0.000 0.671 79 G C -3.304 171.538 174.900 -0.097 0.000 1.280 79 G CA -0.706 44.369 45.100 -0.041 0.000 0.975 79 G HN 0.808 nan 8.290 nan 0.000 0.510 80 P HA 0.424 nan 4.420 nan 0.000 0.276 80 P C -0.856 176.164 177.300 -0.467 0.000 1.230 80 P CA 0.320 63.218 63.100 -0.337 0.000 0.776 80 P CB 1.555 33.090 31.700 -0.274 0.000 0.888 81 Q N 2.054 121.460 119.800 -0.658 0.000 2.356 81 Q HA 0.510 4.849 4.340 -0.002 0.000 0.270 81 Q C -1.312 174.059 176.000 -1.048 0.000 1.058 81 Q CA -0.475 54.942 55.803 -0.643 0.000 0.802 81 Q CB 1.612 30.172 28.738 -0.296 0.000 1.303 81 Q HN 0.379 nan 8.270 nan 0.000 0.444 82 Y N 1.853 121.728 120.300 -0.708 0.000 2.391 82 Y HA 0.630 5.179 4.550 -0.001 0.000 0.341 82 Y C -0.996 174.493 175.900 -0.686 0.000 0.965 82 Y CA -0.815 56.902 58.100 -0.639 0.000 1.067 82 Y CB 1.507 39.694 38.460 -0.455 0.000 1.199 82 Y HN 0.484 nan 8.280 nan 0.000 0.450 83 Y N 3.595 124.036 120.300 0.234 0.000 2.492 83 Y HA 0.733 5.282 4.550 -0.002 0.000 0.346 83 Y C -0.272 175.863 175.900 0.392 0.000 0.997 83 Y CA -1.526 56.692 58.100 0.197 0.000 1.025 83 Y CB 2.031 40.490 38.460 -0.002 0.000 1.263 83 Y HN 0.492 nan 8.280 nan 0.000 0.454 84 I N -0.851 119.981 120.570 0.438 0.000 2.969 84 I HA 0.751 4.920 4.170 -0.002 0.000 0.307 84 I C -1.228 175.115 176.117 0.376 0.000 1.149 84 I CA -0.982 60.556 61.300 0.396 0.000 1.008 84 I CB 2.117 40.237 38.000 0.201 0.000 1.232 84 I HN 0.715 nan 8.210 nan 0.000 0.435 85 C N 3.298 122.762 119.300 0.274 0.000 2.330 85 C HA 0.559 5.018 4.460 -0.002 0.000 0.344 85 C C 1.677 176.693 174.990 0.044 0.000 1.273 85 C CA 0.519 59.633 59.018 0.160 0.000 1.879 85 C CB 0.660 28.349 27.740 -0.084 0.000 2.376 85 C HN 0.982 nan 8.230 nan 0.000 0.534 86 T N 2.440 117.006 114.554 0.020 0.000 3.122 86 T HA 0.176 4.525 4.350 -0.002 0.000 0.250 86 T C 0.188 174.815 174.700 -0.122 0.000 1.067 86 T CA -0.058 62.013 62.100 -0.048 0.000 0.966 86 T CB -0.400 68.430 68.868 -0.063 0.000 1.002 86 T HN 0.484 nan 8.240 nan 0.000 0.542 87 V N 2.241 122.032 119.914 -0.205 0.000 2.530 87 V HA 0.582 4.701 4.120 -0.002 0.000 0.282 87 V C 1.726 177.434 176.094 -0.643 0.000 1.048 87 V CA 0.292 62.363 62.300 -0.383 0.000 0.997 87 V CB 0.003 31.562 31.823 -0.439 0.000 0.987 87 V HN 0.796 nan 8.190 nan 0.000 0.477 88 G N 5.163 113.718 108.800 -0.409 0.000 2.652 88 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.318 88 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.318 88 G C 0.561 175.349 174.900 -0.186 0.000 1.295 88 G CA 0.727 45.649 45.100 -0.296 0.000 0.999 88 G HN 1.051 nan 8.290 nan 0.000 0.548 89 D N -0.548 119.821 120.400 -0.051 0.000 2.339 89 D HA 0.100 4.739 4.640 -0.002 0.000 0.217 89 D C 1.491 177.856 176.300 0.109 0.000 1.050 89 D CA 1.170 55.187 54.000 0.029 0.000 0.856 89 D CB -0.837 39.991 40.800 0.045 0.000 0.922 89 D HN 0.844 nan 8.370 nan 0.000 0.518 90 H N -0.313 118.720 119.070 -0.062 0.000 2.321 90 H HA -0.187 4.369 4.556 -0.001 0.000 0.295 90 H C 2.113 177.382 175.328 -0.099 0.000 1.102 90 H CA 1.436 57.434 56.048 -0.085 0.000 1.266 90 H CB -0.270 29.433 29.762 -0.099 0.000 1.363 90 H HN 0.317 nan 8.280 nan 0.000 0.492 91 c N 1.565 120.183 118.600 0.030 0.000 2.429 91 c HA -0.107 4.462 4.570 -0.002 0.000 0.277 91 c C 2.779 176.846 174.090 -0.039 0.000 1.262 91 c CA 0.838 57.153 56.329 -0.024 0.000 1.733 91 c CB -0.922 41.564 42.510 -0.039 0.000 2.010 91 c HN 0.463 nan 8.230 nan 0.000 0.483 92 R N 0.333 120.816 120.500 -0.028 0.000 2.152 92 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 92 R C 1.797 178.089 176.300 -0.013 0.000 1.117 92 R CA 1.794 57.875 56.100 -0.032 0.000 0.981 92 R CB -0.358 29.927 30.300 -0.025 0.000 0.870 92 R HN 0.687 nan 8.270 nan 0.000 0.451 93 V N -3.261 116.655 119.914 0.004 0.000 3.633 93 V HA 0.413 4.532 4.120 -0.002 0.000 0.283 93 V C 0.905 177.013 176.094 0.023 0.000 1.305 93 V CA 0.739 63.043 62.300 0.007 0.000 1.153 93 V CB 0.320 32.142 31.823 -0.001 0.000 0.950 93 V HN 0.410 nan 8.190 nan 0.000 0.432 94 G N 0.007 108.826 108.800 0.031 0.000 2.192 94 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.193 94 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.193 94 G C 0.153 175.149 174.900 0.160 0.000 0.999 94 G CA 0.139 45.298 45.100 0.098 0.000 0.659 94 G HN 0.642 nan 8.290 nan 0.000 0.503 95 Q N 1.269 121.074 119.800 0.009 0.000 2.534 95 Q HA 0.461 4.800 4.340 -0.002 0.000 0.223 95 Q C 0.231 176.143 176.000 -0.147 0.000 1.239 95 Q CA 0.079 55.735 55.803 -0.244 0.000 0.936 95 Q CB -0.141 28.272 28.738 -0.543 0.000 1.457 95 Q HN 0.647 nan 8.270 nan 0.000 0.547 96 K N 1.751 122.244 120.400 0.155 0.000 2.587 96 K HA 0.533 4.852 4.320 -0.002 0.000 0.276 96 K C -2.026 174.979 176.600 0.674 0.000 0.956 96 K CA -1.057 55.522 56.287 0.487 0.000 0.857 96 K CB 1.111 33.735 32.500 0.207 0.000 1.431 96 K HN 0.259 nan 8.250 nan 0.000 0.420 97 L N 0.509 122.212 121.223 0.800 0.000 2.436 97 L HA 0.560 4.899 4.340 -0.002 0.000 0.268 97 L C -1.554 175.541 176.870 0.376 0.000 0.974 97 L CA -0.014 55.181 54.840 0.591 0.000 0.826 97 L CB 2.383 44.692 42.059 0.417 0.000 1.291 97 L HN 0.843 nan 8.230 nan 0.000 0.406 98 S N 5.837 121.631 115.700 0.157 0.000 2.605 98 S HA 0.856 5.325 4.470 -0.002 0.000 0.308 98 S C -0.660 173.856 174.600 -0.140 0.000 1.113 98 S CA -0.591 57.460 58.200 -0.249 0.000 1.049 98 S CB 0.479 63.499 63.200 -0.300 0.000 1.001 98 S HN 0.707 nan 8.310 nan 0.000 0.480 99 I N 1.589 121.989 120.570 -0.283 0.000 3.145 99 I HA 0.752 4.921 4.170 -0.002 0.000 0.313 99 I C -1.099 174.884 176.117 -0.223 0.000 1.122 99 I CA -1.180 59.993 61.300 -0.213 0.000 0.987 99 I CB 2.328 40.050 38.000 -0.465 0.000 1.236 99 I HN 0.554 nan 8.210 nan 0.000 0.453 100 N N 2.275 120.932 118.700 -0.070 0.000 2.504 100 N HA 0.457 5.196 4.740 -0.002 0.000 0.280 100 N C -1.450 174.071 175.510 0.018 0.000 1.052 100 N CA -0.423 52.589 53.050 -0.063 0.000 0.887 100 N CB 1.870 40.336 38.487 -0.035 0.000 1.323 100 N HN 0.573 nan 8.380 nan 0.000 0.509 101 V N 3.496 123.408 119.914 -0.004 0.000 2.555 101 V HA 0.376 4.495 4.120 -0.002 0.000 0.286 101 V C 0.708 176.824 176.094 0.036 0.000 1.044 101 V CA -0.411 61.919 62.300 0.051 0.000 1.026 101 V CB 0.786 32.630 31.823 0.035 0.000 0.981 101 V HN 0.506 nan 8.190 nan 0.000 0.480 102 V N 2.243 122.185 119.914 0.047 0.000 3.181 102 V HA 1.153 5.272 4.120 -0.002 0.000 0.314 102 V C 0.112 176.222 176.094 0.026 0.000 1.173 102 V CA -0.084 62.230 62.300 0.025 0.000 1.052 102 V CB 1.819 33.649 31.823 0.013 0.000 1.123 102 V HN 1.057 nan 8.190 nan 0.000 0.454 103 G N 0.000 108.809 108.800 0.016 0.000 5.446 103 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 103 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 103 G CA 0.000 45.109 45.100 0.015 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925