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 3f3h_1_B DATA FIRST_RESID 3 DATA SEQUENCE DTALIFRLAW DVKKLSFDYT PNWGRGNPNN FIDTVTFPKV LTDKAYTYRV DATA SEQUENCE AVSGRNLGVK PSYAVESDGS QKVNFLEYNS GYGIADTNTI QVFVVDPDTN DATA SEQUENCE NDFIIAQWN 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.265 176.300 -0.058 0.000 2.045 3 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 3 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 4 T N 1.219 115.739 114.554 -0.056 0.000 2.746 4 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 4 T C 1.945 176.611 174.700 -0.056 0.000 1.039 4 T CA 1.884 63.918 62.100 -0.110 0.000 1.142 4 T CB -0.134 68.733 68.868 -0.000 0.000 0.866 4 T HN 0.266 nan 8.240 nan 0.000 0.444 5 A N 0.919 123.766 122.820 0.045 0.000 1.930 5 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 5 A C 2.215 179.840 177.584 0.069 0.000 1.175 5 A CA 1.062 53.159 52.037 0.100 0.000 0.627 5 A CB -0.706 18.337 19.000 0.073 0.000 0.815 5 A HN 0.378 nan 8.150 nan 0.000 0.443 6 L N -0.048 121.184 121.223 0.015 0.000 2.056 6 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 6 L C 2.270 179.137 176.870 -0.005 0.000 1.078 6 L CA 1.543 56.388 54.840 0.009 0.000 0.749 6 L CB -0.449 41.605 42.059 -0.009 0.000 0.901 6 L HN 0.437 nan 8.230 nan 0.000 0.433 7 I N -1.465 119.049 120.570 -0.094 0.000 2.163 7 I HA -0.348 3.821 4.170 -0.000 0.000 0.243 7 I C 2.026 178.079 176.117 -0.105 0.000 1.085 7 I CA 1.427 62.620 61.300 -0.179 0.000 1.347 7 I CB -0.357 37.394 38.000 -0.415 0.000 1.044 7 I HN 0.158 nan 8.210 nan 0.000 0.408 8 F N 0.339 120.326 119.950 0.061 0.000 2.367 8 F HA -0.018 4.505 4.527 -0.007 0.000 0.298 8 F C 2.555 178.419 175.800 0.106 0.000 1.094 8 F CA 0.761 58.806 58.000 0.075 0.000 1.409 8 F CB -0.758 38.271 39.000 0.048 0.000 1.064 8 F HN -0.070 nan 8.300 nan 0.000 0.528 9 R N 0.603 121.250 120.500 0.245 0.000 2.073 9 R HA -0.148 4.191 4.340 -0.000 0.000 0.234 9 R C 2.086 178.516 176.300 0.216 0.000 1.134 9 R CA 1.446 57.668 56.100 0.203 0.000 0.952 9 R CB -0.508 29.867 30.300 0.126 0.000 0.850 9 R HN 0.282 nan 8.270 nan 0.000 0.433 10 L N 0.099 121.413 121.223 0.151 0.000 2.141 10 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 10 L C 2.649 179.604 176.870 0.141 0.000 1.094 10 L CA 1.005 55.916 54.840 0.119 0.000 0.763 10 L CB -0.446 41.658 42.059 0.076 0.000 0.908 10 L HN 0.341 nan 8.230 nan 0.000 0.437 11 A N -0.273 122.664 122.820 0.195 0.000 1.902 11 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 11 A C 2.173 179.895 177.584 0.229 0.000 1.181 11 A CA 1.538 53.706 52.037 0.218 0.000 0.623 11 A CB -0.964 18.240 19.000 0.339 0.000 0.818 11 A HN 0.702 nan 8.150 nan 0.000 0.443 12 W N 0.730 122.087 121.300 0.096 0.000 2.409 12 W HA -0.137 4.522 4.660 -0.002 0.000 0.299 12 W C 0.963 177.510 176.519 0.046 0.000 1.203 12 W CA 1.811 59.193 57.345 0.061 0.000 1.298 12 W CB -0.151 29.342 29.460 0.055 0.000 1.127 12 W HN 0.383 nan 8.180 nan 0.000 0.528 13 D N 0.368 120.807 120.400 0.065 0.000 2.103 13 D HA -0.147 4.492 4.640 -0.000 0.000 0.199 13 D C 2.025 178.274 176.300 -0.085 0.000 0.978 13 D CA 2.601 56.577 54.000 -0.041 0.000 0.829 13 D CB -0.467 40.376 40.800 0.071 0.000 0.981 13 D HN 0.187 nan 8.370 nan 0.000 0.464 14 V N -3.708 116.193 119.914 -0.022 0.000 3.605 14 V HA 0.293 4.412 4.120 -0.000 0.000 0.284 14 V C 0.993 177.077 176.094 -0.017 0.000 1.386 14 V CA -0.177 62.113 62.300 -0.017 0.000 1.053 14 V CB 0.703 32.539 31.823 0.021 0.000 0.857 14 V HN -0.116 nan 8.190 nan 0.000 0.436 15 K N 0.245 120.638 120.400 -0.012 0.000 7.382 15 K HA -0.301 4.019 4.320 -0.000 0.000 0.476 15 K C 0.565 177.179 176.600 0.024 0.000 0.371 15 K CA 2.515 58.801 56.287 -0.001 0.000 1.942 15 K CB -1.338 31.138 32.500 -0.040 0.000 0.717 15 K HN 0.677 nan 8.250 nan 0.000 0.835 16 K N 0.828 121.239 120.400 0.019 0.000 2.426 16 K HA 0.523 4.842 4.320 -0.000 0.000 0.254 16 K C -1.565 175.056 176.600 0.035 0.000 0.936 16 K CA -0.686 55.614 56.287 0.022 0.000 0.801 16 K CB 1.131 33.639 32.500 0.013 0.000 1.139 16 K HN 0.089 nan 8.250 nan 0.000 0.424 17 L N 2.063 123.304 121.223 0.030 0.000 2.526 17 L HA 0.479 4.819 4.340 -0.000 0.000 0.263 17 L C -1.753 175.108 176.870 -0.015 0.000 0.943 17 L CA -0.017 54.858 54.840 0.058 0.000 0.859 17 L CB 2.261 44.386 42.059 0.111 0.000 1.313 17 L HN 0.542 nan 8.230 nan 0.000 0.406 18 S N 4.413 120.119 115.700 0.010 0.000 2.614 18 S HA 0.897 5.367 4.470 -0.000 0.000 0.275 18 S C -1.337 173.270 174.600 0.012 0.000 1.161 18 S CA -0.392 57.747 58.200 -0.101 0.000 0.969 18 S CB 0.566 63.729 63.200 -0.061 0.000 1.059 18 S HN 0.640 nan 8.310 nan 0.000 0.482 19 F N 1.352 121.298 119.950 -0.008 0.000 2.668 19 F HA 0.791 5.324 4.527 0.010 0.000 0.309 19 F C -1.387 174.372 175.800 -0.068 0.000 1.117 19 F CA -0.886 57.087 58.000 -0.045 0.000 0.951 19 F CB 1.367 40.413 39.000 0.078 0.000 1.323 19 F HN 0.386 nan 8.300 nan 0.000 0.451 20 D N 1.309 121.773 120.400 0.107 0.000 2.386 20 D HA 0.248 4.887 4.640 -0.000 0.000 0.247 20 D C -1.497 174.785 176.300 -0.029 0.000 1.336 20 D CA -0.250 53.811 54.000 0.102 0.000 0.976 20 D CB 0.891 41.698 40.800 0.012 0.000 1.257 20 D HN 0.661 nan 8.370 nan 0.000 0.570 21 Y N 1.470 121.901 120.300 0.218 0.000 2.708 21 Y HA 0.176 4.726 4.550 -0.000 0.000 0.287 21 Y C 0.854 176.910 175.900 0.259 0.000 1.145 21 Y CA -0.290 57.881 58.100 0.118 0.000 1.249 21 Y CB 0.823 39.157 38.460 -0.211 0.000 1.152 21 Y HN 0.156 nan 8.280 nan 0.000 0.532 22 T N 4.168 118.893 114.554 0.286 0.000 2.793 22 T HA 0.047 4.396 4.350 -0.000 0.000 0.289 22 T C -2.515 172.260 174.700 0.127 0.000 0.956 22 T CA -0.981 61.232 62.100 0.188 0.000 1.177 22 T CB 0.235 69.168 68.868 0.107 0.000 0.897 22 T HN 0.015 nan 8.240 nan 0.000 0.533 23 P HA 0.212 nan 4.420 nan 0.000 0.271 23 P C -0.566 176.487 177.300 -0.413 0.000 1.233 23 P CA -0.407 62.486 63.100 -0.346 0.000 0.764 23 P CB 0.295 31.772 31.700 -0.372 0.000 0.825 24 N N 2.980 121.356 118.700 -0.539 0.000 2.558 24 N HA 0.248 4.987 4.740 -0.000 0.000 0.242 24 N C -1.146 174.146 175.510 -0.364 0.000 0.979 24 N CA -0.450 52.413 53.050 -0.312 0.000 0.931 24 N CB 0.369 38.735 38.487 -0.202 0.000 1.122 24 N HN 0.381 nan 8.380 nan 0.000 0.508 25 W N 1.370 122.641 121.300 -0.049 0.000 2.287 25 W HA 0.476 5.137 4.660 0.002 0.000 0.313 25 W C 0.951 177.408 176.519 -0.105 0.000 1.267 25 W CA -0.788 56.509 57.345 -0.080 0.000 1.201 25 W CB 1.095 30.535 29.460 -0.034 0.000 1.196 25 W HN 0.368 nan 8.180 nan 0.000 0.536 26 G N 3.670 112.520 108.800 0.084 0.000 2.347 26 G HA2 0.527 4.487 3.960 -0.000 0.000 0.314 26 G HA3 0.527 4.487 3.960 -0.000 0.000 0.314 26 G C -0.404 174.511 174.900 0.025 0.000 1.126 26 G CA -0.946 44.166 45.100 0.020 0.000 0.929 26 G HN 0.437 nan 8.290 nan 0.000 0.441 27 R N 1.072 121.580 120.500 0.014 0.000 2.531 27 R HA 0.521 4.861 4.340 -0.000 0.000 0.273 27 R C 0.946 177.267 176.300 0.035 0.000 1.070 27 R CA -0.005 56.099 56.100 0.007 0.000 1.112 27 R CB 1.375 31.678 30.300 0.004 0.000 1.049 27 R HN 0.553 nan 8.270 nan 0.000 0.508 28 G N 0.331 109.174 108.800 0.071 0.000 2.782 28 G HA2 0.117 4.076 3.960 -0.000 0.000 0.201 28 G HA3 0.117 4.076 3.960 -0.000 0.000 0.201 28 G C -0.893 174.050 174.900 0.071 0.000 1.374 28 G CA -0.326 44.811 45.100 0.061 0.000 1.039 28 G HN 0.483 nan 8.290 nan 0.000 0.576 29 N N 0.835 119.561 118.700 0.044 0.000 2.504 29 N HA 0.451 5.191 4.740 -0.000 0.000 0.280 29 N C -2.386 173.154 175.510 0.050 0.000 1.052 29 N CA -1.319 51.763 53.050 0.052 0.000 0.887 29 N CB 1.552 40.047 38.487 0.012 0.000 1.323 29 N HN 0.275 nan 8.380 nan 0.000 0.509 30 P HA 0.197 nan 4.420 nan 0.000 0.272 30 P C 0.207 177.652 177.300 0.243 0.000 1.230 30 P CA -0.230 62.997 63.100 0.211 0.000 0.788 30 P CB 0.857 32.711 31.700 0.257 0.000 0.949 31 N N 0.741 119.520 118.700 0.133 0.000 2.520 31 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 31 N C 0.972 176.512 175.510 0.049 0.000 1.068 31 N CA 0.741 53.843 53.050 0.087 0.000 0.911 31 N CB -0.779 37.739 38.487 0.052 0.000 0.961 31 N HN 0.383 nan 8.380 nan 0.000 0.446 32 N N -0.145 118.564 118.700 0.015 0.000 2.571 32 N HA -0.113 4.626 4.740 -0.000 0.000 0.189 32 N C -0.799 174.519 175.510 -0.320 0.000 1.154 32 N CA 0.198 53.157 53.050 -0.152 0.000 0.907 32 N CB -0.274 38.077 38.487 -0.227 0.000 0.977 32 N HN 0.203 nan 8.380 nan 0.000 0.449 33 F N 1.100 121.030 119.950 -0.033 0.000 2.421 33 F HA 0.420 4.946 4.527 -0.001 0.000 0.337 33 F C 0.614 176.351 175.800 -0.104 0.000 1.105 33 F CA -1.097 56.875 58.000 -0.047 0.000 1.049 33 F CB 1.244 40.257 39.000 0.022 0.000 1.139 33 F HN -0.180 nan 8.300 nan 0.000 0.479 34 I N 3.466 124.026 120.570 -0.016 0.000 2.301 34 I HA 0.135 4.304 4.170 -0.000 0.000 0.292 34 I C 0.247 176.478 176.117 0.190 0.000 1.046 34 I CA -0.141 61.106 61.300 -0.089 0.000 1.282 34 I CB 0.848 38.567 38.000 -0.469 0.000 1.409 34 I HN 0.623 nan 8.210 nan 0.000 0.484 35 D N 3.228 123.738 120.400 0.183 0.000 2.262 35 D HA 0.017 4.657 4.640 -0.000 0.000 0.212 35 D C 0.922 177.270 176.300 0.081 0.000 0.964 35 D CA 1.084 55.192 54.000 0.179 0.000 0.875 35 D CB 0.680 41.517 40.800 0.061 0.000 0.996 35 D HN 0.649 nan 8.370 nan 0.000 0.497 36 T N -3.033 111.486 114.554 -0.058 0.000 2.843 36 T HA 0.621 4.971 4.350 -0.000 0.000 0.302 36 T C -1.215 173.223 174.700 -0.437 0.000 1.232 36 T CA -0.887 60.915 62.100 -0.497 0.000 1.009 36 T CB 2.023 70.690 68.868 -0.336 0.000 1.254 36 T HN -0.196 nan 8.240 nan 0.000 0.504 37 V N 0.988 120.429 119.914 -0.787 0.000 2.709 37 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 37 V C -0.995 174.541 176.094 -0.930 0.000 1.062 37 V CA -0.229 61.562 62.300 -0.849 0.000 0.901 37 V CB 2.328 33.472 31.823 -1.132 0.000 1.003 37 V HN 1.273 nan 8.190 nan 0.000 0.425 38 T N 6.754 120.774 114.554 -0.890 0.000 2.861 38 T HA 0.646 4.996 4.350 -0.000 0.000 0.287 38 T C -1.099 173.121 174.700 -0.800 0.000 1.003 38 T CA -0.062 61.613 62.100 -0.707 0.000 0.977 38 T CB 1.084 69.734 68.868 -0.363 0.000 0.996 38 T HN 0.362 nan 8.240 nan 0.000 0.448 39 F N 3.042 122.866 119.950 -0.209 0.000 2.427 39 F HA 0.398 4.924 4.527 -0.001 0.000 0.346 39 F C -1.738 173.956 175.800 -0.178 0.000 1.120 39 F CA -2.627 55.260 58.000 -0.188 0.000 1.033 39 F CB 1.342 40.229 39.000 -0.189 0.000 1.126 39 F HN 0.351 nan 8.300 nan 0.000 0.462 40 P HA -0.151 nan 4.420 nan 0.000 0.217 40 P C -0.205 177.068 177.300 -0.044 0.000 1.150 40 P CA 1.325 64.408 63.100 -0.030 0.000 0.832 40 P CB 0.335 32.023 31.700 -0.020 0.000 0.787 41 K N 0.136 120.477 120.400 -0.098 0.000 2.740 41 K HA 0.287 4.606 4.320 -0.000 0.000 0.246 41 K C -0.932 175.514 176.600 -0.257 0.000 1.021 41 K CA -0.533 55.688 56.287 -0.110 0.000 1.021 41 K CB 1.254 33.717 32.500 -0.061 0.000 1.233 41 K HN -0.214 nan 8.250 nan 0.000 0.497 42 V N 1.374 121.160 119.914 -0.214 0.000 2.863 42 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 42 V C 0.423 176.519 176.094 0.003 0.000 1.061 42 V CA -1.031 61.107 62.300 -0.271 0.000 1.024 42 V CB 0.943 32.758 31.823 -0.012 0.000 1.049 42 V HN 0.538 nan 8.190 nan 0.000 0.471 43 L N 2.674 123.974 121.223 0.128 0.000 2.467 43 L HA 0.383 4.723 4.340 -0.000 0.000 0.270 43 L C 1.278 178.326 176.870 0.297 0.000 1.205 43 L CA 0.499 55.462 54.840 0.204 0.000 0.828 43 L CB 1.080 43.246 42.059 0.178 0.000 1.101 43 L HN 1.053 nan 8.230 nan 0.000 0.479 44 T N -4.952 109.759 114.554 0.261 0.000 3.192 44 T HA 0.016 4.366 4.350 -0.000 0.000 0.295 44 T C 0.815 175.592 174.700 0.129 0.000 0.947 44 T CA -0.076 62.143 62.100 0.199 0.000 0.916 44 T CB -0.061 68.881 68.868 0.123 0.000 1.169 44 T HN 0.693 nan 8.240 nan 0.000 0.540 45 D N 1.699 122.190 120.400 0.152 0.000 2.269 45 D HA 0.010 4.649 4.640 -0.000 0.000 0.208 45 D C 0.573 176.831 176.300 -0.070 0.000 0.963 45 D CA 0.587 54.619 54.000 0.054 0.000 0.864 45 D CB 0.268 41.116 40.800 0.081 0.000 0.936 45 D HN 0.419 nan 8.370 nan 0.000 0.505 46 K N -0.776 119.473 120.400 -0.253 0.000 2.444 46 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 46 K C -0.995 175.283 176.600 -0.538 0.000 0.993 46 K CA -0.927 55.042 56.287 -0.530 0.000 0.847 46 K CB 2.298 34.243 32.500 -0.925 0.000 1.340 46 K HN -0.110 nan 8.250 nan 0.000 0.446 47 A N 2.063 124.661 122.820 -0.370 0.000 3.091 47 A HA 0.210 4.529 4.320 -0.000 0.000 0.264 47 A C -0.867 176.605 177.584 -0.187 0.000 1.673 47 A CA -0.150 51.774 52.037 -0.189 0.000 1.362 47 A CB -1.049 17.897 19.000 -0.091 0.000 1.137 47 A HN 0.503 nan 8.150 nan 0.000 0.617 48 Y N 0.961 121.243 120.300 -0.031 0.000 2.597 48 Y HA 0.292 4.841 4.550 -0.002 0.000 0.336 48 Y C 1.548 177.337 175.900 -0.184 0.000 1.216 48 Y CA 0.888 58.914 58.100 -0.124 0.000 1.463 48 Y CB 0.533 38.885 38.460 -0.181 0.000 1.303 48 Y HN 0.571 nan 8.280 nan 0.000 0.576 49 T N -0.960 113.551 114.554 -0.072 0.000 2.926 49 T HA 0.687 5.036 4.350 -0.000 0.000 0.289 49 T C -1.449 173.098 174.700 -0.254 0.000 1.054 49 T CA -1.045 61.011 62.100 -0.073 0.000 1.015 49 T CB 1.264 70.172 68.868 0.066 0.000 1.167 49 T HN 0.350 nan 8.240 nan 0.000 0.526 50 Y N -0.342 120.112 120.300 0.257 0.000 2.350 50 Y HA 0.621 5.170 4.550 -0.002 0.000 0.338 50 Y C 0.500 176.592 175.900 0.320 0.000 0.961 50 Y CA -1.079 57.181 58.100 0.266 0.000 1.100 50 Y CB 1.898 40.507 38.460 0.249 0.000 1.179 50 Y HN 0.654 nan 8.280 nan 0.000 0.454 51 R N 2.100 122.846 120.500 0.409 0.000 2.474 51 R HA 0.797 5.136 4.340 -0.000 0.000 0.295 51 R C -1.741 174.763 176.300 0.340 0.000 0.980 51 R CA -0.602 55.717 56.100 0.364 0.000 0.934 51 R CB 1.063 31.511 30.300 0.247 0.000 1.101 51 R HN 0.572 nan 8.270 nan 0.000 0.469 52 V N 3.199 123.217 119.914 0.174 0.000 2.495 52 V HA 0.652 4.772 4.120 -0.000 0.000 0.298 52 V C -0.515 175.667 176.094 0.148 0.000 1.031 52 V CA -0.754 61.574 62.300 0.046 0.000 0.871 52 V CB 1.567 33.175 31.823 -0.357 0.000 0.988 52 V HN 0.943 nan 8.190 nan 0.000 0.432 53 A N 4.469 127.403 122.820 0.189 0.000 2.342 53 A HA 0.883 5.202 4.320 -0.000 0.000 0.323 53 A C -0.974 176.639 177.584 0.049 0.000 1.125 53 A CA -0.565 51.570 52.037 0.164 0.000 0.785 53 A CB 1.725 20.909 19.000 0.306 0.000 1.221 53 A HN 0.663 nan 8.150 nan 0.000 0.463 54 V N 2.008 121.935 119.914 0.022 0.000 2.378 54 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 54 V C 0.551 176.649 176.094 0.007 0.000 1.016 54 V CA -0.010 62.278 62.300 -0.020 0.000 0.840 54 V CB 0.932 32.729 31.823 -0.043 0.000 0.994 54 V HN 1.231 nan 8.190 nan 0.000 0.431 55 S N 4.145 119.849 115.700 0.005 0.000 3.549 55 S HA -0.218 4.252 4.470 -0.000 0.000 0.366 55 S C 1.455 176.070 174.600 0.025 0.000 1.012 55 S CA 1.465 59.672 58.200 0.012 0.000 1.141 55 S CB -1.255 61.946 63.200 0.002 0.000 0.910 55 S HN 2.134 nan 8.310 nan 0.000 0.471 56 G N -0.197 108.631 108.800 0.047 0.000 2.199 56 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 56 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 56 G C -0.082 174.847 174.900 0.048 0.000 0.982 56 G CA 0.472 45.605 45.100 0.055 0.000 0.632 56 G HN 0.860 nan 8.290 nan 0.000 0.529 57 R N 0.907 121.433 120.500 0.044 0.000 2.229 57 R HA 0.546 4.886 4.340 -0.000 0.000 0.328 57 R C 0.117 176.451 176.300 0.057 0.000 1.009 57 R CA -0.870 55.254 56.100 0.040 0.000 0.864 57 R CB 0.183 30.503 30.300 0.032 0.000 1.085 57 R HN 0.179 nan 8.270 nan 0.000 0.453 58 N N 3.987 122.716 118.700 0.049 0.000 2.440 58 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 58 N C 0.205 175.767 175.510 0.086 0.000 1.239 58 N CA 0.332 53.420 53.050 0.063 0.000 0.909 58 N CB 0.505 39.009 38.487 0.027 0.000 1.066 58 N HN 0.736 nan 8.380 nan 0.000 0.474 59 L N 2.374 123.674 121.223 0.128 0.000 2.554 59 L HA 0.310 4.650 4.340 -0.000 0.000 0.225 59 L C 1.428 178.438 176.870 0.234 0.000 1.104 59 L CA 0.282 55.229 54.840 0.178 0.000 0.866 59 L CB -0.971 41.220 42.059 0.221 0.000 1.047 59 L HN 0.853 nan 8.230 nan 0.000 0.468 60 G N 0.330 109.259 108.800 0.215 0.000 2.568 60 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.222 60 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.222 60 G C -0.719 174.390 174.900 0.348 0.000 1.321 60 G CA -0.493 44.731 45.100 0.208 0.000 0.893 60 G HN -0.108 nan 8.290 nan 0.000 0.569 61 V N 1.416 121.485 119.914 0.258 0.000 2.715 61 V HA 0.809 4.929 4.120 -0.000 0.000 0.310 61 V C -0.088 176.065 176.094 0.098 0.000 1.054 61 V CA -0.858 61.619 62.300 0.295 0.000 0.928 61 V CB 1.875 33.807 31.823 0.183 0.000 1.007 61 V HN 0.829 nan 8.190 nan 0.000 0.437 62 K N 2.503 122.909 120.400 0.011 0.000 2.395 62 K HA 0.598 4.918 4.320 -0.000 0.000 0.247 62 K C -2.837 173.781 176.600 0.030 0.000 0.973 62 K CA -2.191 53.997 56.287 -0.165 0.000 0.828 62 K CB 1.989 34.110 32.500 -0.631 0.000 1.272 62 K HN 0.332 nan 8.250 nan 0.000 0.439 63 P HA 0.055 nan 4.420 nan 0.000 0.265 63 P C -0.597 176.822 177.300 0.198 0.000 1.187 63 P CA 0.268 63.433 63.100 0.109 0.000 0.766 63 P CB 0.408 32.160 31.700 0.086 0.000 0.820 64 S N 1.746 117.588 115.700 0.237 0.000 2.565 64 S HA 0.196 4.666 4.470 -0.000 0.000 0.276 64 S C -0.122 174.706 174.600 0.381 0.000 1.326 64 S CA -0.256 58.145 58.200 0.337 0.000 1.045 64 S CB -0.097 63.303 63.200 0.332 0.000 0.918 64 S HN 0.221 nan 8.310 nan 0.000 0.505 65 Y N 1.713 122.104 120.300 0.151 0.000 2.497 65 Y HA 0.260 4.809 4.550 -0.001 0.000 0.334 65 Y C 1.014 176.971 175.900 0.095 0.000 1.199 65 Y CA -1.409 56.744 58.100 0.088 0.000 1.425 65 Y CB -0.208 38.282 38.460 0.050 0.000 1.291 65 Y HN 0.765 nan 8.280 nan 0.000 0.562 66 A N 3.489 126.405 122.820 0.159 0.000 2.531 66 A HA 0.286 4.605 4.320 -0.000 0.000 0.236 66 A C -0.136 177.522 177.584 0.123 0.000 1.062 66 A CA -0.540 51.562 52.037 0.108 0.000 0.760 66 A CB -0.288 18.734 19.000 0.036 0.000 0.995 66 A HN 0.551 nan 8.150 nan 0.000 0.501 67 V N 4.033 124.017 119.914 0.117 0.000 2.585 67 V HA 0.047 4.167 4.120 -0.000 0.000 0.296 67 V C 0.796 176.927 176.094 0.063 0.000 1.035 67 V CA -0.134 62.227 62.300 0.102 0.000 1.084 67 V CB 0.320 32.205 31.823 0.103 0.000 0.953 67 V HN 0.933 nan 8.190 nan 0.000 0.483 68 E N 2.351 122.581 120.200 0.050 0.000 2.391 68 E HA 0.088 4.438 4.350 -0.000 0.000 0.255 68 E C 1.396 178.008 176.600 0.021 0.000 1.187 68 E CA 0.171 56.587 56.400 0.027 0.000 0.941 68 E CB 0.696 30.406 29.700 0.018 0.000 1.010 68 E HN 0.642 nan 8.360 nan 0.000 0.458 69 S N 1.062 116.768 115.700 0.011 0.000 2.387 69 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 69 S C 1.173 175.777 174.600 0.007 0.000 1.035 69 S CA 2.056 60.261 58.200 0.008 0.000 1.014 69 S CB -0.231 62.971 63.200 0.003 0.000 0.836 69 S HN 0.543 nan 8.310 nan 0.000 0.466 70 D N -0.502 119.900 120.400 0.003 0.000 2.378 70 D HA 0.163 4.803 4.640 -0.000 0.000 0.227 70 D C 1.366 177.666 176.300 0.000 0.000 1.012 70 D CA 1.039 55.039 54.000 -0.001 0.000 0.905 70 D CB -0.907 39.890 40.800 -0.005 0.000 0.895 70 D HN 0.590 nan 8.370 nan 0.000 0.532 71 G N -0.250 108.556 108.800 0.009 0.000 2.175 71 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.244 71 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.244 71 G C 0.369 175.277 174.900 0.012 0.000 0.982 71 G CA 0.372 45.480 45.100 0.013 0.000 0.641 71 G HN 0.864 nan 8.290 nan 0.000 0.527 72 S N -0.757 114.949 115.700 0.010 0.000 2.617 72 S HA 0.698 5.168 4.470 -0.000 0.000 0.269 72 S C -0.208 174.419 174.600 0.045 0.000 1.292 72 S CA 0.258 58.464 58.200 0.010 0.000 1.010 72 S CB 2.204 65.394 63.200 -0.016 0.000 0.944 72 S HN 0.766 nan 8.310 nan 0.000 0.536 73 Q N 0.441 120.279 119.800 0.063 0.000 2.305 73 Q HA 0.426 4.766 4.340 -0.000 0.000 0.271 73 Q C -1.503 174.489 176.000 -0.014 0.000 1.046 73 Q CA -0.607 55.258 55.803 0.103 0.000 0.798 73 Q CB 1.680 30.552 28.738 0.223 0.000 1.286 73 Q HN 0.810 nan 8.270 nan 0.000 0.435 74 K N 2.649 123.021 120.400 -0.047 0.000 2.182 74 K HA 0.517 4.837 4.320 -0.000 0.000 0.262 74 K C -1.402 174.935 176.600 -0.437 0.000 0.957 74 K CA -0.574 55.570 56.287 -0.238 0.000 0.842 74 K CB 1.480 33.919 32.500 -0.101 0.000 1.099 74 K HN 0.412 nan 8.250 nan 0.000 0.438 75 V N 4.322 123.864 119.914 -0.619 0.000 2.347 75 V HA 0.168 4.288 4.120 -0.000 0.000 0.280 75 V C -0.364 175.255 176.094 -0.790 0.000 1.021 75 V CA -0.967 60.926 62.300 -0.679 0.000 0.847 75 V CB 1.058 32.469 31.823 -0.686 0.000 0.990 75 V HN 0.716 nan 8.190 nan 0.000 0.444 76 N N 3.908 122.220 118.700 -0.647 0.000 2.462 76 N HA 0.323 5.063 4.740 -0.000 0.000 0.242 76 N C 0.440 175.887 175.510 -0.106 0.000 1.010 76 N CA -0.539 52.251 53.050 -0.434 0.000 0.939 76 N CB 0.749 39.047 38.487 -0.314 0.000 1.127 76 N HN 0.412 nan 8.380 nan 0.000 0.509 77 F N 2.125 122.111 119.950 0.061 0.000 2.408 77 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 77 F C 1.757 177.674 175.800 0.194 0.000 1.090 77 F CA 0.207 58.289 58.000 0.136 0.000 1.427 77 F CB -0.310 38.719 39.000 0.047 0.000 1.070 77 F HN 0.437 nan 8.300 nan 0.000 0.549 78 L N -0.071 121.304 121.223 0.255 0.000 2.131 78 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 78 L C 2.230 179.198 176.870 0.164 0.000 1.092 78 L CA 1.594 56.538 54.840 0.173 0.000 0.759 78 L CB -0.845 41.262 42.059 0.080 0.000 0.903 78 L HN 0.122 nan 8.230 nan 0.000 0.435 79 E N -1.883 118.412 120.200 0.159 0.000 2.208 79 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 79 E C 1.786 178.382 176.600 -0.008 0.000 0.988 79 E CA 0.781 57.211 56.400 0.050 0.000 0.828 79 E CB 0.017 29.706 29.700 -0.018 0.000 0.763 79 E HN 0.541 nan 8.360 nan 0.000 0.478 80 Y N -0.900 119.478 120.300 0.131 0.000 2.490 80 Y HA 0.076 4.625 4.550 -0.001 0.000 0.285 80 Y C 1.408 177.383 175.900 0.126 0.000 1.117 80 Y CA 0.281 58.466 58.100 0.142 0.000 1.262 80 Y CB 0.424 39.002 38.460 0.197 0.000 1.043 80 Y HN -0.074 nan 8.280 nan 0.000 0.553 81 N N -0.458 118.408 118.700 0.277 0.000 2.497 81 N HA 0.088 4.828 4.740 -0.000 0.000 0.284 81 N C -0.429 175.187 175.510 0.177 0.000 1.459 81 N CA 0.124 53.300 53.050 0.208 0.000 0.899 81 N CB 0.015 38.631 38.487 0.215 0.000 1.316 81 N HN -0.047 nan 8.380 nan 0.000 0.500 82 S N -0.494 115.292 115.700 0.143 0.000 3.587 82 S HA -0.144 4.326 4.470 -0.000 0.000 0.337 82 S C 0.993 175.682 174.600 0.148 0.000 1.119 82 S CA 0.981 59.255 58.200 0.124 0.000 0.976 82 S CB -1.911 61.356 63.200 0.111 0.000 0.922 82 S HN 0.922 nan 8.310 nan 0.000 0.503 83 G N -1.279 107.593 108.800 0.120 0.000 2.132 83 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.234 83 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.234 83 G C -0.282 174.590 174.900 -0.046 0.000 0.989 83 G CA 0.382 45.506 45.100 0.040 0.000 0.676 83 G HN 0.743 nan 8.290 nan 0.000 0.522 84 Y N -0.316 119.984 120.300 0.001 0.000 2.536 84 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 84 Y C 1.090 176.997 175.900 0.011 0.000 1.000 84 Y CA 0.104 58.169 58.100 -0.058 0.000 1.051 84 Y CB 1.841 40.242 38.460 -0.098 0.000 1.259 84 Y HN 0.286 nan 8.280 nan 0.000 0.468 85 G N 1.594 110.482 108.800 0.146 0.000 2.535 85 G HA2 0.509 4.469 3.960 -0.000 0.000 0.282 85 G HA3 0.509 4.469 3.960 -0.000 0.000 0.282 85 G C -0.951 174.144 174.900 0.326 0.000 1.350 85 G CA -0.584 44.656 45.100 0.232 0.000 1.039 85 G HN 0.529 nan 8.290 nan 0.000 0.509 86 I N 0.664 121.404 120.570 0.284 0.000 2.378 86 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 86 I C 0.732 176.908 176.117 0.097 0.000 0.992 86 I CA -0.794 60.600 61.300 0.157 0.000 1.154 86 I CB 1.851 39.789 38.000 -0.103 0.000 1.315 86 I HN 0.536 nan 8.210 nan 0.000 0.448 87 A N 4.053 126.879 122.820 0.010 0.000 2.565 87 A HA 0.009 4.329 4.320 -0.000 0.000 0.237 87 A C 0.947 178.401 177.584 -0.217 0.000 1.053 87 A CA -0.041 51.795 52.037 -0.335 0.000 0.755 87 A CB -0.030 18.798 19.000 -0.287 0.000 0.980 87 A HN 0.872 nan 8.150 nan 0.000 0.506 88 D N 1.762 122.023 120.400 -0.231 0.000 2.378 88 D HA -0.117 4.523 4.640 -0.000 0.000 0.227 88 D C 1.303 177.708 176.300 0.175 0.000 1.012 88 D CA 1.228 55.209 54.000 -0.033 0.000 0.905 88 D CB -0.788 40.009 40.800 -0.005 0.000 0.895 88 D HN 0.539 nan 8.370 nan 0.000 0.532 89 T N -3.366 111.195 114.554 0.011 0.000 3.043 89 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 89 T C 0.770 175.477 174.700 0.012 0.000 1.094 89 T CA -0.171 61.932 62.100 0.004 0.000 1.127 89 T CB -0.600 68.243 68.868 -0.042 0.000 0.905 89 T HN 0.007 nan 8.240 nan 0.000 0.490 90 N N 1.364 120.074 118.700 0.016 0.000 2.444 90 N HA 0.303 5.043 4.740 -0.000 0.000 0.255 90 N C -0.607 174.937 175.510 0.056 0.000 1.255 90 N CA 0.023 53.079 53.050 0.010 0.000 0.933 90 N CB 0.575 39.047 38.487 -0.024 0.000 1.143 90 N HN 0.078 nan 8.380 nan 0.000 0.453 91 T N 1.590 116.152 114.554 0.014 0.000 2.832 91 T HA 0.388 4.737 4.350 -0.000 0.000 0.296 91 T C 0.037 174.735 174.700 -0.003 0.000 0.968 91 T CA -0.050 62.056 62.100 0.011 0.000 1.107 91 T CB -0.044 68.819 68.868 -0.009 0.000 0.916 91 T HN 0.238 nan 8.240 nan 0.000 0.517 92 I N 3.416 123.987 120.570 0.002 0.000 2.418 92 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 92 I C -0.035 176.092 176.117 0.017 0.000 1.008 92 I CA -0.751 60.499 61.300 -0.082 0.000 1.104 92 I CB 1.792 39.631 38.000 -0.268 0.000 1.264 92 I HN 0.424 nan 8.210 nan 0.000 0.438 93 Q N 4.962 124.752 119.800 -0.018 0.000 2.333 93 Q HA 0.651 4.991 4.340 -0.000 0.000 0.267 93 Q C -1.241 174.678 176.000 -0.134 0.000 1.012 93 Q CA -0.802 54.935 55.803 -0.110 0.000 0.824 93 Q CB 3.398 32.005 28.738 -0.219 0.000 1.290 93 Q HN 0.417 nan 8.270 nan 0.000 0.449 94 V N 3.399 123.222 119.914 -0.152 0.000 2.417 94 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 94 V C -0.952 175.015 176.094 -0.211 0.000 1.024 94 V CA -0.633 61.665 62.300 -0.003 0.000 0.861 94 V CB 0.731 32.687 31.823 0.222 0.000 0.985 94 V HN 0.585 nan 8.190 nan 0.000 0.436 95 F N 3.133 123.193 119.950 0.183 0.000 2.482 95 F HA 0.568 5.095 4.527 -0.000 0.000 0.331 95 F C 0.108 175.989 175.800 0.136 0.000 1.115 95 F CA -0.959 57.113 58.000 0.119 0.000 0.955 95 F CB 1.950 40.976 39.000 0.043 0.000 1.136 95 F HN 0.301 nan 8.300 nan 0.000 0.452 96 V N 5.314 125.354 119.914 0.210 0.000 2.461 96 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 96 V C -0.644 175.491 176.094 0.069 0.000 1.047 96 V CA -0.382 61.909 62.300 -0.015 0.000 0.955 96 V CB 1.231 32.915 31.823 -0.231 0.000 0.988 96 V HN 0.547 nan 8.190 nan 0.000 0.471 97 V N 6.241 126.165 119.914 0.017 0.000 2.407 97 V HA 0.326 4.446 4.120 -0.000 0.000 0.278 97 V C 0.021 176.222 176.094 0.177 0.000 1.037 97 V CA -0.662 61.678 62.300 0.067 0.000 0.900 97 V CB 1.579 33.422 31.823 0.033 0.000 0.983 97 V HN 0.944 nan 8.190 nan 0.000 0.459 98 D N 7.537 128.072 120.400 0.225 0.000 2.325 98 D HA 0.221 4.860 4.640 -0.000 0.000 0.251 98 D C -1.255 175.101 176.300 0.092 0.000 1.196 98 D CA -2.089 52.061 54.000 0.250 0.000 0.866 98 D CB 1.861 42.856 40.800 0.325 0.000 1.101 98 D HN 0.258 nan 8.370 nan 0.000 0.476 99 P HA -0.053 nan 4.420 nan 0.000 0.230 99 P C 0.325 177.614 177.300 -0.019 0.000 1.158 99 P CA 0.460 63.544 63.100 -0.028 0.000 0.769 99 P CB 0.602 32.246 31.700 -0.092 0.000 0.807 100 D N -0.490 119.908 120.400 -0.004 0.000 2.234 100 D HA -0.049 4.590 4.640 -0.000 0.000 0.205 100 D C 1.826 178.137 176.300 0.018 0.000 0.962 100 D CA 1.695 55.698 54.000 0.004 0.000 0.855 100 D CB -0.134 40.673 40.800 0.012 0.000 0.951 100 D HN 0.312 nan 8.370 nan 0.000 0.500 101 T N -4.571 110.003 114.554 0.034 0.000 2.966 101 T HA 0.137 4.487 4.350 -0.000 0.000 0.254 101 T C 0.791 175.493 174.700 0.005 0.000 0.961 101 T CA 0.227 62.344 62.100 0.029 0.000 0.915 101 T CB 0.423 69.328 68.868 0.061 0.000 1.186 101 T HN -0.032 nan 8.240 nan 0.000 0.505 102 N N 1.003 119.705 118.700 0.003 0.000 2.936 102 N HA -0.134 4.606 4.740 -0.000 0.000 0.236 102 N C -0.963 174.500 175.510 -0.079 0.000 0.930 102 N CA 0.647 53.681 53.050 -0.026 0.000 0.966 102 N CB -1.276 37.195 38.487 -0.028 0.000 1.090 102 N HN 0.423 nan 8.380 nan 0.000 0.592 103 N N 1.694 120.335 118.700 -0.098 0.000 2.518 103 N HA 0.155 4.894 4.740 -0.000 0.000 0.266 103 N C -0.386 174.837 175.510 -0.479 0.000 1.196 103 N CA 0.458 53.337 53.050 -0.284 0.000 0.947 103 N CB 0.637 38.972 38.487 -0.254 0.000 1.098 103 N HN 0.347 nan 8.380 nan 0.000 0.450 104 D N -0.628 119.367 120.400 -0.674 0.000 2.419 104 D HA 0.630 5.270 4.640 -0.000 0.000 0.234 104 D C -1.237 174.566 176.300 -0.828 0.000 1.014 104 D CA -0.522 53.133 54.000 -0.576 0.000 0.919 104 D CB 0.682 41.371 40.800 -0.185 0.000 1.366 104 D HN 0.259 nan 8.370 nan 0.000 0.490 105 F N 0.016 120.044 119.950 0.129 0.000 2.561 105 F HA 0.329 4.858 4.527 0.002 0.000 0.313 105 F C -0.185 175.706 175.800 0.152 0.000 1.126 105 F CA -1.432 56.633 58.000 0.110 0.000 0.918 105 F CB 1.562 40.534 39.000 -0.047 0.000 1.199 105 F HN 0.265 nan 8.300 nan 0.000 0.444 106 I N 3.525 124.277 120.570 0.304 0.000 2.741 106 I HA 0.046 4.216 4.170 -0.000 0.000 0.288 106 I C 0.241 176.321 176.117 -0.062 0.000 1.192 106 I CA 0.757 62.041 61.300 -0.027 0.000 1.426 106 I CB 0.253 38.225 38.000 -0.047 0.000 1.367 106 I HN 0.694 nan 8.210 nan 0.000 0.563 107 I N 6.480 126.983 120.570 -0.113 0.000 4.730 107 I HA 0.553 4.723 4.170 -0.000 0.000 0.332 107 I C -0.095 176.056 176.117 0.056 0.000 1.299 107 I CA 0.473 61.700 61.300 -0.123 0.000 1.294 107 I CB 0.279 38.108 38.000 -0.286 0.000 1.317 107 I HN 0.659 nan 8.210 nan 0.000 0.457 108 A N 0.898 123.781 122.820 0.104 0.000 2.513 108 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 108 A C -1.104 176.658 177.584 0.297 0.000 1.052 108 A CA -0.398 51.788 52.037 0.249 0.000 0.714 108 A CB 1.063 20.180 19.000 0.196 0.000 1.279 108 A HN 0.116 nan 8.150 nan 0.000 0.397 109 Q N 2.336 122.398 119.800 0.438 0.000 2.274 109 Q HA 0.380 4.720 4.340 -0.000 0.000 0.268 109 Q C -1.669 174.524 176.000 0.322 0.000 1.015 109 Q CA -0.481 55.512 55.803 0.316 0.000 0.775 109 Q CB 1.672 30.468 28.738 0.096 0.000 1.256 109 Q HN 0.851 nan 8.270 nan 0.000 0.442 110 W N 6.939 128.136 121.300 -0.173 0.000 2.335 110 W HA 0.328 4.987 4.660 -0.002 0.000 0.307 110 W C -0.601 175.732 176.519 -0.309 0.000 1.117 110 W CA 0.167 57.167 57.345 -0.574 0.000 1.228 110 W CB 0.700 29.490 29.460 -1.117 0.000 1.240 110 W HN 0.868 nan 8.180 nan 0.000 0.468 111 N N 0.000 118.300 118.700 -0.666 0.000 1.763 111 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 111 N CA 0.000 52.788 53.050 -0.436 0.000 0.885 111 N CB 0.000 38.285 38.487 -0.337 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667