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 3nrt_1_C DATA FIRST_RESID 2 DATA SEQUENCE KENKLDYIPE PXDLSLVDLP ESLIQLSERI AENVHEVWAK ARIDEGWTYG DATA SEQUENCE EKRDDIHKKH PCLVPYDELP EEEKEYDRNT AXNTIKXVKK LGFRIEKED 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 E N -0.564 119.641 120.200 0.008 0.000 2.197 3 E HA 0.670 5.007 4.350 -0.020 0.000 0.281 3 E C 0.474 177.081 176.600 0.012 0.000 0.995 3 E CA 0.026 56.432 56.400 0.010 0.000 0.808 3 E CB 0.889 30.594 29.700 0.009 0.000 1.093 3 E HN 1.355 nan 8.360 nan 0.000 0.394 4 N N 1.004 119.713 118.700 0.015 0.000 2.116 4 N HA 0.162 4.889 4.740 -0.020 0.000 0.230 4 N C 0.895 176.417 175.510 0.020 0.000 1.326 4 N CA 0.521 53.581 53.050 0.017 0.000 0.867 4 N CB -0.091 38.407 38.487 0.019 0.000 1.174 4 N HN 0.496 nan 8.380 nan 0.000 0.506 5 K N -1.839 118.573 120.400 0.020 0.000 3.553 5 K HA -0.151 4.156 4.320 -0.020 0.000 0.303 5 K C -0.561 176.054 176.600 0.026 0.000 1.327 5 K CA 1.030 57.329 56.287 0.020 0.000 0.983 5 K CB -1.933 30.576 32.500 0.015 0.000 1.275 5 K HN 0.556 nan 8.250 nan 0.000 0.453 6 L N 1.057 122.302 121.223 0.036 0.000 2.476 6 L HA 0.414 4.741 4.340 -0.020 0.000 0.269 6 L C -1.287 175.627 176.870 0.072 0.000 0.965 6 L CA -0.234 54.639 54.840 0.054 0.000 0.845 6 L CB 1.933 44.029 42.059 0.062 0.000 1.259 6 L HN 0.025 nan 8.230 nan 0.000 0.403 7 D N 3.076 123.525 120.400 0.082 0.000 2.930 7 D HA 0.138 4.766 4.640 -0.020 0.000 0.304 7 D C -1.442 174.940 176.300 0.137 0.000 1.298 7 D CA -0.074 53.975 54.000 0.081 0.000 0.949 7 D CB -0.004 40.827 40.800 0.052 0.000 1.013 7 D HN 0.357 nan 8.370 nan 0.000 0.510 8 Y N 1.765 122.070 120.300 0.007 0.000 2.425 8 Y HA 0.430 4.968 4.550 -0.020 0.000 0.347 8 Y C -0.799 175.105 175.900 0.008 0.000 0.976 8 Y CA -1.162 56.943 58.100 0.008 0.000 1.190 8 Y CB 0.105 38.571 38.460 0.009 0.000 1.136 8 Y HN 0.066 nan 8.280 nan 0.000 0.517 9 I N 9.878 130.346 120.570 -0.169 0.000 2.371 9 I HA 0.336 4.494 4.170 -0.020 0.000 0.282 9 I C -2.206 173.695 176.117 -0.360 0.000 1.031 9 I CA -1.935 59.199 61.300 -0.277 0.000 1.180 9 I CB 0.861 38.801 38.000 -0.100 0.000 1.336 9 I HN 0.527 nan 8.210 nan 0.000 0.467 10 P HA 0.149 nan 4.420 nan 0.000 0.268 10 P C -0.729 176.492 177.300 -0.132 0.000 1.205 10 P CA -0.173 62.725 63.100 -0.337 0.000 0.771 10 P CB 0.500 32.001 31.700 -0.332 0.000 0.858 11 E N 2.459 122.634 120.200 -0.043 0.000 3.303 11 E HA 0.232 4.569 4.350 -0.020 0.000 0.215 11 E C -1.703 174.895 176.600 -0.002 0.000 1.181 11 E CA -1.246 55.141 56.400 -0.021 0.000 0.998 11 E CB -0.115 29.583 29.700 -0.004 0.000 1.312 11 E HN 0.490 nan 8.360 nan 0.000 0.412 15 L N 2.302 123.520 121.223 -0.009 0.000 2.667 15 L HA 0.137 4.464 4.340 -0.020 0.000 0.232 15 L C 2.090 178.954 176.870 -0.010 0.000 1.138 15 L CA 0.359 55.194 54.840 -0.008 0.000 0.921 15 L CB 0.005 42.056 42.059 -0.013 0.000 1.180 15 L HN 0.401 nan 8.230 nan 0.000 0.487 16 S N 0.042 115.736 115.700 -0.010 0.000 2.447 16 S HA -0.092 4.365 4.470 -0.020 0.000 0.233 16 S C 1.532 176.128 174.600 -0.007 0.000 1.006 16 S CA 0.766 58.960 58.200 -0.010 0.000 0.957 16 S CB -0.144 63.050 63.200 -0.011 0.000 0.773 16 S HN 0.328 nan 8.310 nan 0.000 0.507 17 L N 1.467 122.687 121.223 -0.004 0.000 2.607 17 L HA 0.391 4.718 4.340 -0.020 0.000 0.228 17 L C 0.095 176.964 176.870 -0.001 0.000 1.123 17 L CA 0.099 54.938 54.840 -0.002 0.000 0.890 17 L CB 0.070 42.128 42.059 -0.001 0.000 1.103 17 L HN 0.130 nan 8.230 nan 0.000 0.468 18 V N 0.946 120.859 119.914 -0.000 0.000 2.470 18 V HA 0.059 4.167 4.120 -0.020 0.000 0.276 18 V C -0.078 176.017 176.094 0.001 0.000 1.040 18 V CA -0.424 61.878 62.300 0.002 0.000 1.008 18 V CB 0.478 32.303 31.823 0.004 0.000 0.990 18 V HN 0.137 nan 8.190 nan 0.000 0.477 19 D N 5.588 125.990 120.400 0.003 0.000 2.280 19 D HA 0.421 5.049 4.640 -0.020 0.000 0.243 19 D C -0.049 176.253 176.300 0.004 0.000 1.129 19 D CA -0.058 53.943 54.000 0.002 0.000 0.848 19 D CB 1.771 42.572 40.800 0.002 0.000 1.107 19 D HN 0.334 nan 8.370 nan 0.000 0.471 20 L N 3.005 124.228 121.223 0.001 0.000 2.387 20 L HA 0.385 4.713 4.340 -0.020 0.000 0.266 20 L C -1.935 174.936 176.870 0.001 0.000 1.059 20 L CA -1.859 52.982 54.840 0.001 0.000 0.801 20 L CB 0.580 42.637 42.059 -0.004 0.000 1.223 20 L HN 0.083 nan 8.230 nan 0.000 0.456 21 P HA 0.026 nan 4.420 nan 0.000 0.268 21 P C 0.276 177.575 177.300 -0.001 0.000 1.205 21 P CA -0.141 62.959 63.100 0.001 0.000 0.771 21 P CB 0.679 32.380 31.700 0.003 0.000 0.858 22 E N 1.752 121.951 120.200 -0.001 0.000 2.118 22 E HA -0.198 4.140 4.350 -0.020 0.000 0.195 22 E C 1.471 178.069 176.600 -0.003 0.000 0.992 22 E CA 1.642 58.041 56.400 -0.002 0.000 0.804 22 E CB -0.093 29.606 29.700 -0.002 0.000 0.741 22 E HN 0.525 nan 8.360 nan 0.000 0.458 23 S N 0.553 116.252 115.700 -0.002 0.000 2.420 23 S HA -0.212 4.246 4.470 -0.020 0.000 0.237 23 S C 1.908 176.505 174.600 -0.005 0.000 1.023 23 S CA 1.148 59.347 58.200 -0.003 0.000 0.991 23 S CB -0.286 62.913 63.200 -0.001 0.000 0.792 23 S HN 0.286 nan 8.310 nan 0.000 0.488 24 L N 1.304 122.524 121.223 -0.005 0.000 2.168 24 L HA 0.389 4.717 4.340 -0.020 0.000 0.203 24 L C 2.073 178.936 176.870 -0.011 0.000 1.078 24 L CA 1.053 55.888 54.840 -0.009 0.000 0.780 24 L CB -0.575 41.479 42.059 -0.008 0.000 0.939 24 L HN 0.267 nan 8.230 nan 0.000 0.451 25 I N -0.496 120.068 120.570 -0.009 0.000 2.335 25 I HA -0.326 3.832 4.170 -0.020 0.000 0.251 25 I C 2.289 178.401 176.117 -0.008 0.000 1.129 25 I CA 1.143 62.437 61.300 -0.010 0.000 1.402 25 I CB -0.376 37.619 38.000 -0.008 0.000 1.069 25 I HN 0.396 nan 8.210 nan 0.000 0.424 26 Q N 0.331 120.127 119.800 -0.006 0.000 2.364 26 Q HA -0.118 4.210 4.340 -0.020 0.000 0.209 26 Q C 1.791 177.787 176.000 -0.007 0.000 0.977 26 Q CA 1.058 56.858 55.803 -0.004 0.000 0.885 26 Q CB 0.003 28.739 28.738 -0.003 0.000 0.941 26 Q HN 0.569 nan 8.270 nan 0.000 0.464 27 L N -0.464 120.752 121.223 -0.012 0.000 2.667 27 L HA 0.100 4.428 4.340 -0.020 0.000 0.232 27 L C 1.710 178.562 176.870 -0.029 0.000 1.138 27 L CA -0.200 54.628 54.840 -0.019 0.000 0.921 27 L CB 0.305 42.352 42.059 -0.020 0.000 1.180 27 L HN 0.058 nan 8.230 nan 0.000 0.487 28 S N 0.336 116.022 115.700 -0.023 0.000 2.381 28 S HA -0.249 4.209 4.470 -0.020 0.000 0.230 28 S C 1.815 176.390 174.600 -0.043 0.000 1.052 28 S CA 1.606 59.789 58.200 -0.028 0.000 1.068 28 S CB -0.130 63.063 63.200 -0.013 0.000 0.918 28 S HN 0.466 nan 8.310 nan 0.000 0.448 29 E N 0.485 120.669 120.200 -0.026 0.000 2.077 29 E HA -0.157 4.181 4.350 -0.020 0.000 0.193 29 E C 2.331 178.834 176.600 -0.162 0.000 0.989 29 E CA 0.918 57.294 56.400 -0.040 0.000 0.800 29 E CB -0.177 29.545 29.700 0.036 0.000 0.746 29 E HN 0.315 nan 8.360 nan 0.000 0.452 30 R N 0.858 121.295 120.500 -0.104 0.000 2.075 30 R HA -0.059 4.269 4.340 -0.020 0.000 0.232 30 R C 2.299 178.515 176.300 -0.140 0.000 1.126 30 R CA 0.912 56.943 56.100 -0.114 0.000 0.963 30 R CB -0.309 29.954 30.300 -0.060 0.000 0.858 30 R HN 0.110 nan 8.270 nan 0.000 0.435 31 I N 0.129 120.632 120.570 -0.113 0.000 2.163 31 I HA -0.187 3.970 4.170 -0.020 0.000 0.240 31 I C 2.386 178.421 176.117 -0.138 0.000 1.081 31 I CA 1.330 62.571 61.300 -0.097 0.000 1.353 31 I CB -0.470 37.491 38.000 -0.064 0.000 1.054 31 I HN 0.281 nan 8.210 nan 0.000 0.407 32 A N 0.317 123.032 122.820 -0.174 0.000 1.940 32 A HA -0.281 4.026 4.320 -0.020 0.000 0.219 32 A C 2.323 179.650 177.584 -0.428 0.000 1.176 32 A CA 2.060 53.980 52.037 -0.195 0.000 0.631 32 A CB -0.726 18.219 19.000 -0.092 0.000 0.814 32 A HN 0.556 nan 8.150 nan 0.000 0.446 33 E N -0.144 119.580 120.200 -0.793 0.000 2.051 33 E HA -0.276 4.062 4.350 -0.020 0.000 0.192 33 E C 1.920 178.377 176.600 -0.238 0.000 0.991 33 E CA 1.571 57.410 56.400 -0.936 0.000 0.799 33 E CB -0.276 28.966 29.700 -0.763 0.000 0.748 33 E HN 0.655 nan 8.360 nan 0.000 0.449 34 N N -0.426 118.183 118.700 -0.152 0.000 2.188 34 N HA -0.125 4.602 4.740 -0.020 0.000 0.184 34 N C 1.762 177.277 175.510 0.007 0.000 1.018 34 N CA 1.165 54.191 53.050 -0.040 0.000 0.858 34 N CB 0.097 38.560 38.487 -0.039 0.000 0.989 34 N HN 0.025 nan 8.380 nan 0.000 0.426 35 V N -0.041 119.871 119.914 -0.003 0.000 2.392 35 V HA -0.253 3.855 4.120 -0.020 0.000 0.249 35 V C 2.066 178.232 176.094 0.119 0.000 1.059 35 V CA 2.208 64.533 62.300 0.042 0.000 1.051 35 V CB -0.805 31.031 31.823 0.022 0.000 0.658 35 V HN 0.569 nan 8.190 nan 0.000 0.455 36 H N -0.024 119.070 119.070 0.039 0.000 2.395 36 H HA -0.071 4.472 4.556 -0.021 0.000 0.299 36 H C 2.232 177.699 175.328 0.230 0.000 1.070 36 H CA 1.500 57.635 56.048 0.146 0.000 1.356 36 H CB 0.156 30.033 29.762 0.191 0.000 1.401 36 H HN 0.357 nan 8.280 nan 0.000 0.524 37 E N 0.430 120.702 120.200 0.120 0.000 2.110 37 E HA -0.115 4.222 4.350 -0.020 0.000 0.193 37 E C 2.516 179.117 176.600 0.002 0.000 0.988 37 E CA 1.067 57.495 56.400 0.048 0.000 0.804 37 E CB -0.294 29.456 29.700 0.084 0.000 0.745 37 E HN 0.405 nan 8.360 nan 0.000 0.458 38 V N 0.495 120.428 119.914 0.032 0.000 2.295 38 V HA -0.228 3.880 4.120 -0.020 0.000 0.246 38 V C 2.082 178.181 176.094 0.009 0.000 1.049 38 V CA 1.908 64.219 62.300 0.017 0.000 1.024 38 V CB -0.701 31.143 31.823 0.035 0.000 0.648 38 V HN 0.387 nan 8.190 nan 0.000 0.447 39 W N 0.969 122.183 121.300 -0.143 0.000 2.350 39 W HA -0.181 4.470 4.660 -0.015 0.000 0.289 39 W C 2.282 178.657 176.519 -0.241 0.000 1.215 39 W CA 1.909 59.144 57.345 -0.184 0.000 1.236 39 W CB -0.151 29.197 29.460 -0.187 0.000 1.130 39 W HN 0.198 nan 8.180 nan 0.000 0.541 40 A N 0.230 122.928 122.820 -0.203 0.000 1.898 40 A HA -0.091 4.217 4.320 -0.020 0.000 0.214 40 A C 2.066 179.469 177.584 -0.301 0.000 1.183 40 A CA 1.384 53.198 52.037 -0.372 0.000 0.622 40 A CB -0.707 18.185 19.000 -0.179 0.000 0.824 40 A HN 0.231 nan 8.150 nan 0.000 0.444 41 K N -0.190 120.105 120.400 -0.175 0.000 2.009 41 K HA -0.163 4.145 4.320 -0.020 0.000 0.210 41 K C 2.319 178.821 176.600 -0.163 0.000 1.049 41 K CA 1.331 57.543 56.287 -0.124 0.000 0.929 41 K CB -0.379 32.079 32.500 -0.070 0.000 0.714 41 K HN 0.404 nan 8.250 nan 0.000 0.440 42 A N 1.385 124.083 122.820 -0.203 0.000 1.917 42 A HA -0.210 4.098 4.320 -0.020 0.000 0.219 42 A C 2.112 179.540 177.584 -0.259 0.000 1.182 42 A CA 1.683 53.598 52.037 -0.203 0.000 0.633 42 A CB -0.349 18.530 19.000 -0.202 0.000 0.819 42 A HN 0.171 nan 8.150 nan 0.000 0.448 43 R N -0.468 119.745 120.500 -0.479 0.000 2.075 43 R HA 0.212 4.540 4.340 -0.020 0.000 0.226 43 R C 1.871 178.092 176.300 -0.133 0.000 1.114 43 R CA 0.888 56.693 56.100 -0.492 0.000 0.972 43 R CB -0.865 28.750 30.300 -1.142 0.000 0.869 43 R HN 0.617 nan 8.270 nan 0.000 0.437 44 I N 0.993 121.465 120.570 -0.163 0.000 2.567 44 I HA -0.218 3.940 4.170 -0.020 0.000 0.257 44 I C 0.265 176.381 176.117 -0.001 0.000 1.184 44 I CA 1.250 62.532 61.300 -0.029 0.000 1.451 44 I CB -0.172 37.801 38.000 -0.044 0.000 1.089 44 I HN 0.041 nan 8.210 nan 0.000 0.441 45 D N 0.516 120.899 120.400 -0.029 0.000 2.325 45 D HA 0.015 4.643 4.640 -0.020 0.000 0.225 45 D C 0.586 176.897 176.300 0.018 0.000 1.096 45 D CA 0.418 54.411 54.000 -0.012 0.000 0.844 45 D CB 0.116 40.898 40.800 -0.031 0.000 0.925 45 D HN 0.336 nan 8.370 nan 0.000 0.513 46 E N -0.489 119.756 120.200 0.075 0.000 2.869 46 E HA 0.302 4.639 4.350 -0.020 0.000 0.207 46 E C 0.923 177.587 176.600 0.107 0.000 0.986 46 E CA -0.313 56.169 56.400 0.136 0.000 1.131 46 E CB 0.846 30.711 29.700 0.275 0.000 1.098 46 E HN 0.142 nan 8.360 nan 0.000 0.459 47 G N 1.022 109.849 108.800 0.044 0.000 2.228 47 G HA2 -0.305 3.643 3.960 -0.020 0.000 0.270 47 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.270 47 G C -0.008 174.877 174.900 -0.025 0.000 0.976 47 G CA 0.270 45.356 45.100 -0.024 0.000 0.636 47 G HN 0.344 nan 8.290 nan 0.000 0.542 48 W N 0.410 121.675 121.300 -0.057 0.000 2.170 48 W HA 0.514 5.164 4.660 -0.017 0.000 0.342 48 W C 0.932 177.437 176.519 -0.024 0.000 1.294 48 W CA 1.220 58.537 57.345 -0.047 0.000 1.246 48 W CB 0.796 30.189 29.460 -0.111 0.000 1.156 48 W HN 0.337 nan 8.180 nan 0.000 0.572 49 T N 2.302 117.031 114.554 0.292 0.000 2.853 49 T HA 0.258 4.596 4.350 -0.020 0.000 0.311 49 T C -1.186 173.686 174.700 0.287 0.000 1.307 49 T CA -0.849 61.386 62.100 0.225 0.000 1.019 49 T CB 0.315 69.260 68.868 0.129 0.000 1.264 49 T HN 0.256 nan 8.240 nan 0.000 0.497 50 Y N 2.019 122.421 120.300 0.170 0.000 2.652 50 Y HA 0.462 4.999 4.550 -0.021 0.000 0.344 50 Y C 0.404 176.399 175.900 0.159 0.000 1.254 50 Y CA 1.429 59.639 58.100 0.184 0.000 1.480 50 Y CB 0.236 38.780 38.460 0.139 0.000 1.345 50 Y HN 0.957 nan 8.280 nan 0.000 0.617 51 G N 3.873 112.123 108.800 -0.916 0.000 2.733 51 G HA2 0.185 4.133 3.960 -0.020 0.000 0.297 51 G HA3 0.185 4.133 3.960 -0.020 0.000 0.297 51 G C -0.577 173.792 174.900 -0.884 0.000 1.452 51 G CA -0.623 44.062 45.100 -0.692 0.000 0.940 51 G HN 0.688 nan 8.290 nan 0.000 0.547 52 E N -0.133 119.794 120.200 -0.455 0.000 2.267 52 E HA -0.092 4.246 4.350 -0.020 0.000 0.197 52 E C 0.624 177.131 176.600 -0.156 0.000 0.998 52 E CA 0.889 57.173 56.400 -0.192 0.000 0.830 52 E CB 0.142 29.837 29.700 -0.008 0.000 0.751 52 E HN 0.276 nan 8.360 nan 0.000 0.491 53 K N 0.546 120.853 120.400 -0.155 0.000 2.375 53 K HA 0.358 4.666 4.320 -0.020 0.000 0.249 53 K C -0.642 175.893 176.600 -0.108 0.000 0.942 53 K CA -0.851 55.370 56.287 -0.109 0.000 0.806 53 K CB 2.230 34.693 32.500 -0.061 0.000 1.227 53 K HN -0.152 nan 8.250 nan 0.000 0.430 54 R N 1.668 122.095 120.500 -0.122 0.000 2.401 54 R HA 0.034 4.361 4.340 -0.020 0.000 0.299 54 R C -1.149 175.157 176.300 0.011 0.000 1.064 54 R CA 0.370 56.418 56.100 -0.087 0.000 1.000 54 R CB 0.334 30.524 30.300 -0.183 0.000 0.973 54 R HN 0.547 nan 8.270 nan 0.000 0.438 55 D N 2.471 122.929 120.400 0.098 0.000 2.616 55 D HA 0.138 4.766 4.640 -0.020 0.000 0.238 55 D C -0.499 175.819 176.300 0.029 0.000 1.354 55 D CA -0.539 53.479 54.000 0.031 0.000 0.970 55 D CB 1.400 42.173 40.800 -0.045 0.000 1.369 55 D HN 0.506 nan 8.370 nan 0.000 0.585 56 D N 2.847 123.288 120.400 0.069 0.000 2.178 56 D HA -0.082 4.545 4.640 -0.020 0.000 0.202 56 D C 1.928 178.130 176.300 -0.164 0.000 0.974 56 D CA 0.908 54.950 54.000 0.071 0.000 0.841 56 D CB 0.041 40.941 40.800 0.167 0.000 0.953 56 D HN 0.590 nan 8.370 nan 0.000 0.478 57 I N -0.769 119.722 120.570 -0.131 0.000 2.277 57 I HA -0.105 4.053 4.170 -0.020 0.000 0.243 57 I C 1.666 177.732 176.117 -0.086 0.000 1.094 57 I CA 1.138 62.364 61.300 -0.123 0.000 1.393 57 I CB -0.754 37.177 38.000 -0.116 0.000 1.078 57 I HN 0.035 nan 8.210 nan 0.000 0.417 58 H N 1.930 120.881 119.070 -0.199 0.000 2.553 58 H HA 0.123 4.667 4.556 -0.021 0.000 0.269 58 H C -0.130 175.005 175.328 -0.322 0.000 1.011 58 H CA -0.310 55.618 56.048 -0.201 0.000 1.150 58 H CB 0.122 29.812 29.762 -0.119 0.000 1.339 58 H HN 0.236 nan 8.280 nan 0.000 0.604 59 K N 1.245 121.339 120.400 -0.509 0.000 3.419 59 K HA -0.195 4.113 4.320 -0.020 0.000 0.272 59 K C -0.566 175.797 176.600 -0.395 0.000 0.973 59 K CA 0.442 56.074 56.287 -1.091 0.000 0.749 59 K CB -0.659 31.332 32.500 -0.848 0.000 1.403 59 K HN 0.341 nan 8.250 nan 0.000 0.456 60 K N 1.029 121.398 120.400 -0.052 0.000 2.378 60 K HA 0.407 4.714 4.320 -0.020 0.000 0.252 60 K C -1.284 175.633 176.600 0.528 0.000 0.931 60 K CA -0.913 55.520 56.287 0.243 0.000 0.794 60 K CB 1.272 33.826 32.500 0.090 0.000 1.181 60 K HN 0.236 nan 8.250 nan 0.000 0.425 61 H N 4.336 123.580 119.070 0.290 0.000 3.099 61 H HA 0.170 4.713 4.556 -0.021 0.000 0.342 61 H C -2.500 172.860 175.328 0.053 0.000 1.054 61 H CA -1.629 54.543 56.048 0.206 0.000 1.328 61 H CB 2.313 32.225 29.762 0.249 0.000 1.876 61 H HN 0.366 nan 8.280 nan 0.000 0.495 62 P HA 0.028 nan 4.420 nan 0.000 0.237 62 P C 0.695 178.248 177.300 0.421 0.000 1.178 62 P CA 0.410 63.537 63.100 0.045 0.000 0.766 62 P CB 0.128 31.798 31.700 -0.050 0.000 0.876 63 C N -0.403 119.291 119.300 0.657 0.000 2.780 63 C HA 0.287 4.735 4.460 -0.020 0.000 0.287 63 C C 1.381 176.679 174.990 0.513 0.000 1.288 63 C CA -0.259 59.023 59.018 0.441 0.000 1.713 63 C CB -1.569 26.306 27.740 0.226 0.000 1.955 63 C HN 0.140 nan 8.230 nan 0.000 0.613 64 L N 2.431 123.983 121.223 0.548 0.000 2.480 64 L HA 0.268 4.595 4.340 -0.020 0.000 0.243 64 L C 0.032 177.125 176.870 0.373 0.000 1.315 64 L CA 0.161 55.263 54.840 0.437 0.000 1.231 64 L CB -0.635 41.620 42.059 0.327 0.000 1.444 64 L HN 0.231 nan 8.230 nan 0.000 0.409 65 V N -1.421 118.707 119.914 0.357 0.000 3.130 65 V HA 0.675 4.783 4.120 -0.020 0.000 0.310 65 V C -2.660 173.605 176.094 0.286 0.000 1.158 65 V CA -2.765 59.665 62.300 0.217 0.000 1.029 65 V CB 1.602 33.502 31.823 0.128 0.000 1.057 65 V HN 0.067 nan 8.190 nan 0.000 0.436 66 P HA 0.040 nan 4.420 nan 0.000 0.265 66 P C 0.157 177.539 177.300 0.136 0.000 1.187 66 P CA 0.414 63.639 63.100 0.208 0.000 0.766 66 P CB 0.107 31.875 31.700 0.112 0.000 0.820 67 Y N 2.944 123.239 120.300 -0.008 0.000 2.139 67 Y HA -0.340 4.196 4.550 -0.024 0.000 0.282 67 Y C 1.680 177.483 175.900 -0.162 0.000 1.179 67 Y CA 2.084 59.998 58.100 -0.310 0.000 1.161 67 Y CB -0.469 37.870 38.460 -0.202 0.000 0.970 67 Y HN 0.339 nan 8.280 nan 0.000 0.511 68 D N 0.029 120.404 120.400 -0.041 0.000 2.263 68 D HA -0.147 4.481 4.640 -0.020 0.000 0.208 68 D C 1.537 177.749 176.300 -0.146 0.000 0.971 68 D CA 1.479 55.426 54.000 -0.088 0.000 0.867 68 D CB -0.168 40.644 40.800 0.020 0.000 0.929 68 D HN 0.634 nan 8.370 nan 0.000 0.492 69 E N -0.268 119.860 120.200 -0.121 0.000 2.479 69 E HA 0.001 4.339 4.350 -0.020 0.000 0.193 69 E C 0.184 176.713 176.600 -0.118 0.000 1.049 69 E CA -0.386 55.960 56.400 -0.089 0.000 0.870 69 E CB 0.516 30.192 29.700 -0.040 0.000 0.944 69 E HN 0.076 nan 8.360 nan 0.000 0.492 70 L N 2.348 123.433 121.223 -0.230 0.000 2.485 70 L HA 0.104 4.432 4.340 -0.020 0.000 0.275 70 L C -2.050 174.709 176.870 -0.184 0.000 1.207 70 L CA -2.113 52.587 54.840 -0.234 0.000 0.855 70 L CB -0.377 41.418 42.059 -0.441 0.000 1.114 70 L HN -0.132 nan 8.230 nan 0.000 0.485 71 P HA -0.009 nan 4.420 nan 0.000 0.264 71 P C 0.536 177.773 177.300 -0.106 0.000 1.183 71 P CA -0.047 63.004 63.100 -0.083 0.000 0.763 71 P CB 0.548 32.218 31.700 -0.051 0.000 0.807 72 E N 3.305 123.455 120.200 -0.083 0.000 2.130 72 E HA -0.273 4.065 4.350 -0.020 0.000 0.196 72 E C 1.606 178.176 176.600 -0.050 0.000 0.998 72 E CA 2.094 58.449 56.400 -0.074 0.000 0.806 72 E CB -0.351 29.322 29.700 -0.046 0.000 0.738 72 E HN 0.675 nan 8.360 nan 0.000 0.459 73 E N -0.214 119.965 120.200 -0.034 0.000 2.150 73 E HA -0.200 4.138 4.350 -0.020 0.000 0.193 73 E C 1.667 178.272 176.600 0.007 0.000 0.985 73 E CA 1.202 57.597 56.400 -0.007 0.000 0.814 73 E CB -0.185 29.511 29.700 -0.007 0.000 0.752 73 E HN 0.215 nan 8.360 nan 0.000 0.466 74 E N 1.573 121.750 120.200 -0.038 0.000 2.072 74 E HA -0.108 4.230 4.350 -0.020 0.000 0.190 74 E C 1.981 178.574 176.600 -0.011 0.000 0.982 74 E CA 0.878 57.251 56.400 -0.046 0.000 0.803 74 E CB -0.130 29.504 29.700 -0.110 0.000 0.755 74 E HN 0.370 nan 8.360 nan 0.000 0.453 75 K N 0.947 121.288 120.400 -0.099 0.000 2.074 75 K HA -0.202 4.105 4.320 -0.020 0.000 0.209 75 K C 2.216 178.865 176.600 0.082 0.000 1.048 75 K CA 1.347 57.600 56.287 -0.057 0.000 0.926 75 K CB -0.116 32.282 32.500 -0.170 0.000 0.713 75 K HN 0.154 nan 8.250 nan 0.000 0.444 76 E N 0.193 120.424 120.200 0.052 0.000 2.051 76 E HA -0.232 4.106 4.350 -0.020 0.000 0.192 76 E C 1.963 178.610 176.600 0.078 0.000 0.991 76 E CA 1.103 57.538 56.400 0.057 0.000 0.799 76 E CB -0.149 29.574 29.700 0.039 0.000 0.748 76 E HN 0.338 nan 8.360 nan 0.000 0.449 77 Y N 1.764 122.055 120.300 -0.016 0.000 2.097 77 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 77 Y C 1.904 177.798 175.900 -0.010 0.000 1.152 77 Y CA 2.210 60.298 58.100 -0.019 0.000 1.136 77 Y CB -0.175 38.265 38.460 -0.035 0.000 0.975 77 Y HN 0.095 nan 8.280 nan 0.000 0.498 78 D N -0.083 120.468 120.400 0.251 0.000 2.133 78 D HA -0.197 4.431 4.640 -0.020 0.000 0.195 78 D C 2.218 178.543 176.300 0.042 0.000 0.997 78 D CA 1.664 55.760 54.000 0.160 0.000 0.840 78 D CB -0.303 40.641 40.800 0.241 0.000 0.947 78 D HN 0.460 nan 8.370 nan 0.000 0.452 79 R N 0.213 120.741 120.500 0.046 0.000 2.075 79 R HA -0.013 4.315 4.340 -0.020 0.000 0.232 79 R C 1.935 178.206 176.300 -0.048 0.000 1.126 79 R CA 0.776 56.879 56.100 0.005 0.000 0.963 79 R CB -0.206 30.110 30.300 0.028 0.000 0.858 79 R HN 0.151 nan 8.270 nan 0.000 0.435 80 N N 0.081 118.730 118.700 -0.084 0.000 2.166 80 N HA -0.098 4.630 4.740 -0.020 0.000 0.186 80 N C 1.632 177.039 175.510 -0.172 0.000 1.019 80 N CA 1.569 54.543 53.050 -0.127 0.000 0.856 80 N CB -0.425 37.970 38.487 -0.153 0.000 0.993 80 N HN 0.173 nan 8.380 nan 0.000 0.426 81 T N 0.904 115.312 114.554 -0.243 0.000 2.821 81 T HA 0.056 4.394 4.350 -0.020 0.000 0.267 81 T C 1.156 175.788 174.700 -0.113 0.000 1.046 81 T CA 0.901 62.868 62.100 -0.221 0.000 1.139 81 T CB -0.230 68.483 68.868 -0.258 0.000 0.871 81 T HN 0.335 nan 8.240 nan 0.000 0.454 85 T N 2.383 116.904 114.554 -0.054 0.000 2.708 85 T HA 0.070 4.408 4.350 -0.020 0.000 0.266 85 T C 2.030 176.700 174.700 -0.050 0.000 1.037 85 T CA 1.236 63.306 62.100 -0.049 0.000 1.146 85 T CB -0.120 68.719 68.868 -0.049 0.000 0.865 85 T HN 0.161 nan 8.240 nan 0.000 0.435 86 I N 0.264 120.806 120.570 -0.047 0.000 2.315 86 I HA -0.078 4.080 4.170 -0.020 0.000 0.248 86 I C 1.450 177.550 176.117 -0.028 0.000 1.117 86 I CA 0.962 62.237 61.300 -0.042 0.000 1.404 86 I CB -0.255 37.724 38.000 -0.035 0.000 1.071 86 I HN 0.149 nan 8.210 nan 0.000 0.419 90 K N 1.837 122.276 120.400 0.064 0.000 2.097 90 K HA -0.147 4.161 4.320 -0.020 0.000 0.206 90 K C 1.785 178.445 176.600 0.101 0.000 1.049 90 K CA 2.432 58.778 56.287 0.099 0.000 0.933 90 K CB -0.182 32.350 32.500 0.052 0.000 0.717 90 K HN 0.347 nan 8.250 nan 0.000 0.442 91 K N 0.244 120.687 120.400 0.071 0.000 2.211 91 K HA 0.039 4.347 4.320 -0.020 0.000 0.203 91 K C 1.260 177.912 176.600 0.086 0.000 1.050 91 K CA 1.043 57.366 56.287 0.059 0.000 0.945 91 K CB -0.021 32.501 32.500 0.036 0.000 0.732 91 K HN 0.219 nan 8.250 nan 0.000 0.451 92 L N -0.146 121.161 121.223 0.140 0.000 2.645 92 L HA 0.187 4.515 4.340 -0.020 0.000 0.235 92 L C 0.643 177.650 176.870 0.228 0.000 1.150 92 L CA 0.344 55.299 54.840 0.192 0.000 0.911 92 L CB -0.187 42.011 42.059 0.232 0.000 1.077 92 L HN 0.519 nan 8.230 nan 0.000 0.438 93 G N -0.339 108.558 108.800 0.160 0.000 2.203 93 G HA2 -0.263 3.685 3.960 -0.020 0.000 0.231 93 G HA3 -0.263 3.685 3.960 -0.020 0.000 0.231 93 G C -0.294 174.504 174.900 -0.170 0.000 1.058 93 G CA -0.616 44.479 45.100 -0.008 0.000 0.781 93 G HN 0.136 nan 8.290 nan 0.000 0.496 94 F N 0.396 120.344 119.950 -0.003 0.000 2.458 94 F HA 0.605 5.117 4.527 -0.024 0.000 0.336 94 F C 1.059 176.857 175.800 -0.004 0.000 1.114 94 F CA -1.131 56.867 58.000 -0.003 0.000 0.987 94 F CB 1.266 40.264 39.000 -0.003 0.000 1.130 94 F HN -0.055 nan 8.300 nan 0.000 0.458 95 R N 3.461 124.030 120.500 0.116 0.000 2.442 95 R HA 0.459 4.786 4.340 -0.020 0.000 0.291 95 R C -0.878 175.482 176.300 0.100 0.000 1.069 95 R CA -0.037 56.110 56.100 0.079 0.000 1.022 95 R CB 0.501 30.823 30.300 0.036 0.000 0.976 95 R HN 0.602 nan 8.270 nan 0.000 0.443 96 I N 2.237 122.848 120.570 0.068 0.000 2.436 96 I HA 0.336 4.493 4.170 -0.020 0.000 0.289 96 I C -0.274 175.861 176.117 0.030 0.000 1.010 96 I CA -0.323 61.007 61.300 0.049 0.000 1.098 96 I CB 1.999 40.021 38.000 0.038 0.000 1.266 96 I HN 0.452 nan 8.210 nan 0.000 0.434 97 E N 4.767 124.981 120.200 0.024 0.000 2.347 97 E HA 0.264 4.602 4.350 -0.020 0.000 0.285 97 E C -1.308 175.299 176.600 0.012 0.000 0.925 97 E CA -0.922 55.487 56.400 0.016 0.000 0.779 97 E CB 2.588 32.298 29.700 0.017 0.000 1.233 97 E HN 0.413 nan 8.360 nan 0.000 0.414 98 K N 1.909 122.314 120.400 0.008 0.000 2.326 98 K HA 0.113 4.421 4.320 -0.020 0.000 0.275 98 K C -0.534 176.070 176.600 0.006 0.000 1.018 98 K CA 0.132 56.423 56.287 0.006 0.000 0.962 98 K CB 0.727 33.229 32.500 0.003 0.000 0.953 98 K HN 0.441 nan 8.250 nan 0.000 0.475 99 E N 2.237 122.441 120.200 0.005 0.000 2.259 99 E HA 0.036 4.374 4.350 -0.020 0.000 0.281 99 E C -0.820 175.782 176.600 0.004 0.000 1.027 99 E CA -0.510 55.893 56.400 0.005 0.000 0.838 99 E CB 1.030 30.734 29.700 0.006 0.000 1.066 99 E HN 0.433 nan 8.360 nan 0.000 0.401 100 D N 0.000 120.402 120.400 0.004 0.000 6.856 100 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 100 D CA 0.000 54.002 54.000 0.003 0.000 0.868 100 D CB 0.000 40.801 40.800 0.002 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683