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 3k2y_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDAAVALDTV TVVGERYVDD IVATLTTLRV GMAVLLQRES GNQYDDNAIS DATA SEQUENCE VWTLQHAKLG YIARYQNQPY ATLMDQGQRL YGIVTVLDQQ KQHLELMLWR DATA SEQUENCE LEH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.923 174.900 0.038 0.000 0.946 2 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 D N 0.117 120.530 120.400 0.022 0.000 2.661 3 D HA 0.814 5.454 4.640 -0.000 0.000 0.228 3 D C -0.485 175.808 176.300 -0.010 0.000 1.183 3 D CA 0.597 54.594 54.000 -0.004 0.000 0.844 3 D CB 2.182 42.974 40.800 -0.013 0.000 1.555 3 D HN 0.773 nan 8.370 nan 0.000 0.453 4 A N 0.263 123.071 122.820 -0.020 0.000 2.574 4 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 4 A C -1.702 175.923 177.584 0.068 0.000 1.062 4 A CA -0.463 51.593 52.037 0.033 0.000 0.686 4 A CB 1.714 20.739 19.000 0.041 0.000 1.285 4 A HN 0.606 nan 8.150 nan 0.000 0.403 5 A N 0.931 123.850 122.820 0.165 0.000 2.381 5 A HA 0.686 5.006 4.320 -0.000 0.000 0.299 5 A C -1.120 176.751 177.584 0.478 0.000 1.049 5 A CA -0.433 51.800 52.037 0.326 0.000 0.715 5 A CB 1.277 20.479 19.000 0.337 0.000 1.222 5 A HN 1.426 nan 8.150 nan 0.000 0.428 6 V N 2.181 122.315 119.914 0.368 0.000 2.398 6 V HA 0.630 4.750 4.120 -0.000 0.000 0.286 6 V C 0.819 176.795 176.094 -0.198 0.000 1.026 6 V CA -0.361 62.016 62.300 0.128 0.000 0.868 6 V CB 1.365 33.211 31.823 0.038 0.000 0.982 6 V HN 1.206 nan 8.190 nan 0.000 0.443 7 A N 5.238 127.570 122.820 -0.812 0.000 2.440 7 A HA 0.647 4.967 4.320 -0.000 0.000 0.251 7 A C 0.381 177.565 177.584 -0.666 0.000 1.089 7 A CA -0.010 51.135 52.037 -1.487 0.000 0.779 7 A CB 0.302 18.385 19.000 -1.528 0.000 1.022 7 A HN 0.864 nan 8.150 nan 0.000 0.492 8 L N 0.748 121.631 121.223 -0.566 0.000 3.194 8 L HA 0.452 4.792 4.340 -0.000 0.000 0.183 8 L C 0.412 177.182 176.870 -0.166 0.000 1.359 8 L CA -0.240 54.468 54.840 -0.220 0.000 1.759 8 L CB 0.032 42.078 42.059 -0.022 0.000 1.854 8 L HN 0.679 nan 8.230 nan 0.000 0.906 9 D N -1.306 119.048 120.400 -0.076 0.000 2.752 9 D HA 0.280 4.919 4.640 -0.000 0.000 0.313 9 D C -1.293 174.976 176.300 -0.052 0.000 1.225 9 D CA -0.119 53.863 54.000 -0.030 0.000 0.976 9 D CB 2.214 43.065 40.800 0.085 0.000 1.443 9 D HN 0.228 nan 8.370 nan 0.000 0.515 10 T N -1.429 113.117 114.554 -0.014 0.000 2.907 10 T HA 0.688 5.038 4.350 -0.000 0.000 0.284 10 T C 0.345 175.040 174.700 -0.009 0.000 1.004 10 T CA -0.565 61.523 62.100 -0.022 0.000 1.063 10 T CB 1.274 70.147 68.868 0.008 0.000 0.992 10 T HN 0.327 nan 8.240 nan 0.000 0.483 11 V N -1.146 118.736 119.914 -0.053 0.000 3.130 11 V HA 0.859 4.979 4.120 -0.000 0.000 0.310 11 V C -0.467 175.587 176.094 -0.067 0.000 1.158 11 V CA -1.005 61.257 62.300 -0.063 0.000 1.029 11 V CB 1.707 33.443 31.823 -0.144 0.000 1.057 11 V HN 1.028 nan 8.190 nan 0.000 0.436 12 T N 1.433 115.941 114.554 -0.077 0.000 2.859 12 T HA 0.683 5.033 4.350 -0.000 0.000 0.281 12 T C -0.467 174.161 174.700 -0.120 0.000 1.005 12 T CA -0.424 61.619 62.100 -0.096 0.000 1.025 12 T CB 1.622 70.485 68.868 -0.008 0.000 0.977 12 T HN 0.771 nan 8.240 nan 0.000 0.458 13 V N 4.014 123.841 119.914 -0.145 0.000 2.347 13 V HA 0.496 4.616 4.120 -0.000 0.000 0.280 13 V C 0.480 176.530 176.094 -0.074 0.000 1.021 13 V CA -0.657 61.581 62.300 -0.103 0.000 0.847 13 V CB 0.726 32.479 31.823 -0.117 0.000 0.990 13 V HN 0.809 nan 8.190 nan 0.000 0.444 14 V N 1.974 121.887 119.914 -0.002 0.000 3.345 14 V HA 1.028 5.148 4.120 -0.000 0.000 0.308 14 V C 1.102 177.254 176.094 0.096 0.000 1.168 14 V CA 0.024 62.349 62.300 0.041 0.000 1.024 14 V CB 1.081 32.948 31.823 0.073 0.000 1.211 14 V HN 1.358 nan 8.190 nan 0.000 0.461 15 G N -0.143 108.726 108.800 0.115 0.000 2.162 15 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 15 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 15 G C 0.374 175.344 174.900 0.117 0.000 0.976 15 G CA 0.823 46.049 45.100 0.210 0.000 0.655 15 G HN 1.014 nan 8.290 nan 0.000 0.533 16 E N 0.320 120.525 120.200 0.008 0.000 2.070 16 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 16 E C 2.478 179.032 176.600 -0.077 0.000 1.004 16 E CA 1.816 58.194 56.400 -0.037 0.000 0.805 16 E CB -0.327 29.342 29.700 -0.051 0.000 0.744 16 E HN 0.839 nan 8.360 nan 0.000 0.451 17 R N -0.035 120.358 120.500 -0.178 0.000 2.185 17 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 17 R C 1.170 177.287 176.300 -0.305 0.000 1.159 17 R CA 1.650 57.573 56.100 -0.295 0.000 0.988 17 R CB -0.647 29.370 30.300 -0.471 0.000 0.871 17 R HN 0.260 nan 8.270 nan 0.000 0.458 18 Y N 0.723 121.019 120.300 -0.007 0.000 2.490 18 Y HA 0.243 4.793 4.550 0.000 0.000 0.281 18 Y C 0.440 176.341 175.900 0.002 0.000 1.174 18 Y CA -0.480 57.619 58.100 -0.001 0.000 1.295 18 Y CB 0.588 39.048 38.460 0.001 0.000 1.062 18 Y HN -0.158 nan 8.280 nan 0.000 0.522 19 V N 1.554 121.518 119.914 0.082 0.000 2.406 19 V HA 0.043 4.163 4.120 -0.000 0.000 0.272 19 V C 0.671 176.772 176.094 0.012 0.000 1.043 19 V CA -0.919 61.396 62.300 0.024 0.000 0.915 19 V CB 1.026 32.822 31.823 -0.045 0.000 0.988 19 V HN 0.228 nan 8.190 nan 0.000 0.466 20 D N 2.800 123.215 120.400 0.025 0.000 2.240 20 D HA -0.203 4.437 4.640 -0.000 0.000 0.204 20 D C 1.428 177.733 176.300 0.010 0.000 1.018 20 D CA 1.688 55.703 54.000 0.024 0.000 0.887 20 D CB 0.027 40.848 40.800 0.035 0.000 1.087 20 D HN 0.627 nan 8.370 nan 0.000 0.464 21 D N 0.661 121.067 120.400 0.010 0.000 2.371 21 D HA -0.079 4.561 4.640 -0.000 0.000 0.234 21 D C 1.973 178.269 176.300 -0.007 0.000 1.049 21 D CA -0.211 53.793 54.000 0.007 0.000 0.907 21 D CB -0.170 40.641 40.800 0.018 0.000 0.891 21 D HN 0.101 nan 8.370 nan 0.000 0.531 22 I N 0.797 121.356 120.570 -0.018 0.000 2.191 22 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 22 I C 2.258 178.361 176.117 -0.025 0.000 1.061 22 I CA 1.122 62.403 61.300 -0.032 0.000 1.329 22 I CB -0.816 37.161 38.000 -0.038 0.000 1.024 22 I HN 0.009 nan 8.210 nan 0.000 0.423 23 V N 0.825 120.728 119.914 -0.017 0.000 2.295 23 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 23 V C 2.594 178.683 176.094 -0.008 0.000 1.049 23 V CA 2.213 64.506 62.300 -0.013 0.000 1.024 23 V CB -0.521 31.296 31.823 -0.010 0.000 0.648 23 V HN 0.518 nan 8.190 nan 0.000 0.447 24 A N -1.171 121.647 122.820 -0.004 0.000 1.968 24 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 24 A C 2.298 179.883 177.584 0.001 0.000 1.169 24 A CA 2.077 54.115 52.037 0.001 0.000 0.638 24 A CB -0.953 18.051 19.000 0.006 0.000 0.812 24 A HN 0.545 nan 8.150 nan 0.000 0.446 25 T N 0.706 115.258 114.554 -0.003 0.000 2.788 25 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 25 T C 1.568 176.262 174.700 -0.011 0.000 1.044 25 T CA 1.197 63.295 62.100 -0.004 0.000 1.139 25 T CB -0.372 68.487 68.868 -0.014 0.000 0.867 25 T HN 0.376 nan 8.240 nan 0.000 0.454 26 L N 1.145 122.359 121.223 -0.016 0.000 2.633 26 L HA -0.045 4.295 4.340 -0.000 0.000 0.235 26 L C 2.324 179.189 176.870 -0.007 0.000 1.163 26 L CA 0.771 55.602 54.840 -0.015 0.000 0.859 26 L CB -0.750 41.300 42.059 -0.015 0.000 0.973 26 L HN 0.319 nan 8.230 nan 0.000 0.451 27 T N -2.292 112.260 114.554 -0.004 0.000 3.031 27 T HA -0.072 4.278 4.350 -0.000 0.000 0.254 27 T C 1.811 176.511 174.700 -0.000 0.000 1.060 27 T CA 1.271 63.371 62.100 -0.001 0.000 1.135 27 T CB -0.064 68.804 68.868 0.001 0.000 0.896 27 T HN 0.434 nan 8.240 nan 0.000 0.472 28 T N 0.451 115.005 114.554 0.000 0.000 3.284 28 T HA 0.344 4.694 4.350 -0.000 0.000 0.252 28 T C 0.253 174.951 174.700 -0.003 0.000 1.144 28 T CA -0.189 61.911 62.100 0.001 0.000 1.021 28 T CB -0.544 68.328 68.868 0.006 0.000 0.984 28 T HN 0.312 nan 8.240 nan 0.000 0.545 29 L N 0.067 121.287 121.223 -0.004 0.000 2.408 29 L HA 0.864 5.204 4.340 -0.000 0.000 0.268 29 L C -1.203 175.665 176.870 -0.003 0.000 0.986 29 L CA -1.140 53.697 54.840 -0.005 0.000 0.820 29 L CB 2.016 44.070 42.059 -0.008 0.000 1.303 29 L HN -0.115 nan 8.230 nan 0.000 0.411 30 R N 2.374 122.873 120.500 -0.002 0.000 2.744 30 R HA 0.607 4.947 4.340 -0.000 0.000 0.279 30 R C -1.158 175.145 176.300 0.004 0.000 0.977 30 R CA -0.528 55.573 56.100 0.001 0.000 0.906 30 R CB 2.355 32.655 30.300 -0.000 0.000 1.197 30 R HN 0.455 nan 8.270 nan 0.000 0.463 31 V N 2.521 122.440 119.914 0.009 0.000 2.843 31 V HA 0.127 4.247 4.120 -0.000 0.000 0.305 31 V C 1.461 177.561 176.094 0.011 0.000 1.120 31 V CA 1.849 64.157 62.300 0.014 0.000 1.254 31 V CB 0.797 32.632 31.823 0.019 0.000 0.901 31 V HN 0.994 nan 8.190 nan 0.000 0.503 32 G N 3.346 112.155 108.800 0.015 0.000 2.148 32 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 32 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 32 G C -0.030 174.869 174.900 -0.000 0.000 0.981 32 G CA 0.502 45.608 45.100 0.010 0.000 0.670 32 G HN 0.669 nan 8.290 nan 0.000 0.528 33 M N 0.949 120.551 119.600 0.003 0.000 2.409 33 M HA 0.716 5.196 4.480 -0.000 0.000 0.329 33 M C 0.690 176.996 176.300 0.011 0.000 1.180 33 M CA -0.017 55.282 55.300 -0.002 0.000 1.053 33 M CB 1.255 33.853 32.600 -0.004 0.000 1.586 33 M HN 0.567 nan 8.290 nan 0.000 0.461 34 A N 2.864 125.692 122.820 0.012 0.000 2.302 34 A HA 0.676 4.996 4.320 -0.000 0.000 0.285 34 A C -0.834 176.780 177.584 0.049 0.000 1.105 34 A CA -0.583 51.488 52.037 0.056 0.000 0.816 34 A CB 0.449 19.482 19.000 0.054 0.000 1.067 34 A HN 0.859 nan 8.150 nan 0.000 0.489 35 V N -0.487 119.483 119.914 0.093 0.000 3.078 35 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 35 V C -0.523 175.644 176.094 0.122 0.000 1.138 35 V CA -0.958 61.387 62.300 0.076 0.000 1.007 35 V CB 1.300 33.156 31.823 0.054 0.000 1.045 35 V HN 0.768 nan 8.190 nan 0.000 0.432 36 L N 2.524 123.818 121.223 0.117 0.000 2.357 36 L HA 0.608 4.948 4.340 -0.000 0.000 0.273 36 L C -0.785 176.205 176.870 0.200 0.000 1.080 36 L CA -0.578 54.344 54.840 0.137 0.000 0.803 36 L CB 1.469 43.573 42.059 0.075 0.000 1.174 36 L HN 0.445 nan 8.230 nan 0.000 0.443 37 L N 2.276 123.600 121.223 0.170 0.000 2.334 37 L HA 0.502 4.841 4.340 -0.000 0.000 0.276 37 L C -0.332 176.625 176.870 0.145 0.000 1.014 37 L CA 0.040 54.981 54.840 0.169 0.000 0.815 37 L CB 1.695 43.823 42.059 0.115 0.000 1.268 37 L HN 0.540 nan 8.230 nan 0.000 0.428 38 Q N 2.125 122.034 119.800 0.181 0.000 2.274 38 Q HA 0.475 4.815 4.340 -0.000 0.000 0.268 38 Q C -1.026 175.062 176.000 0.146 0.000 1.015 38 Q CA -1.001 54.878 55.803 0.126 0.000 0.775 38 Q CB 1.825 30.623 28.738 0.100 0.000 1.256 38 Q HN 0.467 nan 8.270 nan 0.000 0.442 39 R N 2.435 123.000 120.500 0.109 0.000 2.340 39 R HA 0.143 4.483 4.340 -0.000 0.000 0.300 39 R C -0.958 175.413 176.300 0.118 0.000 1.069 39 R CA 0.489 56.658 56.100 0.115 0.000 0.984 39 R CB 0.634 30.988 30.300 0.089 0.000 1.003 39 R HN 0.571 nan 8.270 nan 0.000 0.459 40 E N 2.764 123.052 120.200 0.147 0.000 3.037 40 E HA 0.090 4.440 4.350 -0.000 0.000 0.220 40 E C -0.028 176.634 176.600 0.104 0.000 1.142 40 E CA -0.152 56.333 56.400 0.142 0.000 0.888 40 E CB 1.043 30.878 29.700 0.224 0.000 1.329 40 E HN 0.806 nan 8.360 nan 0.000 0.409 41 S N 0.218 115.961 115.700 0.071 0.000 2.547 41 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 41 S C 1.600 176.217 174.600 0.028 0.000 0.980 41 S CA 0.677 58.906 58.200 0.049 0.000 0.941 41 S CB 0.105 63.328 63.200 0.038 0.000 0.763 41 S HN 0.427 nan 8.310 nan 0.000 0.532 42 G N 1.220 110.037 108.800 0.028 0.000 3.088 42 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 42 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 42 G C 0.305 175.191 174.900 -0.023 0.000 1.159 42 G CA -0.600 44.501 45.100 0.002 0.000 0.760 42 G HN 0.483 nan 8.290 nan 0.000 0.550 43 N N 1.781 120.479 118.700 -0.003 0.000 2.440 43 N HA -0.042 4.698 4.740 -0.000 0.000 0.265 43 N C 1.825 177.240 175.510 -0.159 0.000 1.239 43 N CA -0.062 52.956 53.050 -0.052 0.000 0.909 43 N CB 0.810 39.311 38.487 0.024 0.000 1.066 43 N HN 0.406 nan 8.380 nan 0.000 0.474 44 Q N 3.965 123.557 119.800 -0.346 0.000 2.364 44 Q HA -0.172 4.168 4.340 -0.000 0.000 0.207 44 Q C 0.182 175.936 176.000 -0.411 0.000 0.970 44 Q CA 1.549 57.100 55.803 -0.420 0.000 0.888 44 Q CB -0.245 28.162 28.738 -0.552 0.000 0.951 44 Q HN 0.730 nan 8.270 nan 0.000 0.469 45 Y N 0.214 120.469 120.300 -0.075 0.000 2.509 45 Y HA 0.297 4.847 4.550 0.000 0.000 0.270 45 Y C 0.193 176.045 175.900 -0.080 0.000 1.103 45 Y CA -0.309 57.734 58.100 -0.095 0.000 1.278 45 Y CB 0.667 39.034 38.460 -0.155 0.000 1.087 45 Y HN 0.076 nan 8.280 nan 0.000 0.542 46 D N -0.171 120.249 120.400 0.034 0.000 2.688 46 D HA 0.042 4.682 4.640 -0.000 0.000 0.210 46 D C -0.423 175.888 176.300 0.018 0.000 1.333 46 D CA -0.217 53.797 54.000 0.023 0.000 0.920 46 D CB 0.997 41.806 40.800 0.015 0.000 1.554 46 D HN 0.191 nan 8.370 nan 0.000 0.579 47 D N 2.202 122.612 120.400 0.017 0.000 2.371 47 D HA -0.074 4.566 4.640 -0.000 0.000 0.221 47 D C 0.335 176.660 176.300 0.041 0.000 0.986 47 D CA 0.480 54.493 54.000 0.022 0.000 0.899 47 D CB -0.174 40.634 40.800 0.013 0.000 0.902 47 D HN 0.332 nan 8.370 nan 0.000 0.530 48 N N -0.343 118.386 118.700 0.048 0.000 2.236 48 N HA 0.260 5.000 4.740 -0.000 0.000 0.196 48 N C 0.223 175.790 175.510 0.095 0.000 1.114 48 N CA -0.075 53.013 53.050 0.064 0.000 0.859 48 N CB 0.714 39.233 38.487 0.052 0.000 0.982 48 N HN 0.160 nan 8.380 nan 0.000 0.493 49 A N 1.037 123.921 122.820 0.106 0.000 2.587 49 A HA 0.167 4.487 4.320 -0.000 0.000 0.233 49 A C -0.054 177.676 177.584 0.243 0.000 1.049 49 A CA 0.635 52.782 52.037 0.184 0.000 0.754 49 A CB -0.024 19.085 19.000 0.181 0.000 0.977 49 A HN 0.270 nan 8.150 nan 0.000 0.509 50 I N 2.182 122.944 120.570 0.319 0.000 2.563 50 I HA 0.154 4.324 4.170 -0.000 0.000 0.281 50 I C 0.170 176.370 176.117 0.139 0.000 1.110 50 I CA -0.227 61.203 61.300 0.216 0.000 1.073 50 I CB 1.905 39.991 38.000 0.143 0.000 1.215 50 I HN 0.713 nan 8.210 nan 0.000 0.460 51 S N 4.988 120.682 115.700 -0.010 0.000 2.601 51 S HA 0.707 5.177 4.470 -0.000 0.000 0.271 51 S C -0.216 174.309 174.600 -0.125 0.000 1.305 51 S CA -0.677 57.247 58.200 -0.459 0.000 1.022 51 S CB 2.032 64.928 63.200 -0.506 0.000 0.940 51 S HN 0.270 nan 8.310 nan 0.000 0.525 52 V N 1.719 121.413 119.914 -0.366 0.000 2.667 52 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 52 V C -0.915 174.967 176.094 -0.352 0.000 1.048 52 V CA -0.650 61.560 62.300 -0.150 0.000 0.928 52 V CB 0.971 32.705 31.823 -0.149 0.000 1.004 52 V HN 1.007 nan 8.190 nan 0.000 0.444 53 W N 0.405 121.665 121.300 -0.066 0.000 3.062 53 W HA 0.635 5.295 4.660 -0.000 0.000 0.336 53 W C 0.033 176.514 176.519 -0.063 0.000 1.224 53 W CA -0.566 56.748 57.345 -0.051 0.000 1.159 53 W CB 1.281 30.734 29.460 -0.012 0.000 1.454 53 W HN 0.391 nan 8.180 nan 0.000 0.569 54 T N 1.883 116.541 114.554 0.173 0.000 2.849 54 T HA 0.186 4.536 4.350 -0.000 0.000 0.284 54 T C 1.363 176.025 174.700 -0.063 0.000 1.004 54 T CA -0.459 61.667 62.100 0.043 0.000 1.021 54 T CB 0.534 69.419 68.868 0.027 0.000 1.013 54 T HN 0.350 nan 8.240 nan 0.000 0.527 55 L N 0.859 122.017 121.223 -0.110 0.000 2.265 55 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 55 L C 2.220 178.875 176.870 -0.358 0.000 1.117 55 L CA 1.167 55.873 54.840 -0.224 0.000 0.782 55 L CB -0.306 41.678 42.059 -0.125 0.000 0.914 55 L HN 0.567 nan 8.230 nan 0.000 0.441 56 Q N -1.423 118.266 119.800 -0.185 0.000 2.403 56 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 56 Q C -0.297 175.720 176.000 0.028 0.000 0.932 56 Q CA 0.143 55.902 55.803 -0.073 0.000 0.945 56 Q CB 0.016 28.761 28.738 0.011 0.000 1.045 56 Q HN 0.296 nan 8.270 nan 0.000 0.511 57 H N -2.212 116.920 119.070 0.105 0.000 2.960 57 H HA -0.119 4.437 4.556 -0.000 0.000 0.325 57 H C -0.840 174.689 175.328 0.336 0.000 1.301 57 H CA 0.705 56.847 56.048 0.157 0.000 1.190 57 H CB -1.835 27.926 29.762 -0.002 0.000 1.462 57 H HN 0.269 nan 8.280 nan 0.000 0.442 58 A N 1.365 124.422 122.820 0.396 0.000 2.304 58 A HA 0.468 4.788 4.320 -0.000 0.000 0.314 58 A C 0.508 178.181 177.584 0.147 0.000 1.187 58 A CA -0.754 51.455 52.037 0.287 0.000 0.810 58 A CB 1.315 20.387 19.000 0.121 0.000 1.183 58 A HN 0.301 nan 8.150 nan 0.000 0.487 59 K N 1.831 122.117 120.400 -0.191 0.000 2.448 59 K HA 0.211 4.531 4.320 -0.000 0.000 0.278 59 K C -0.184 176.119 176.600 -0.495 0.000 1.009 59 K CA -0.036 55.672 56.287 -0.965 0.000 0.995 59 K CB 0.284 32.046 32.500 -1.229 0.000 0.917 59 K HN 0.553 nan 8.250 nan 0.000 0.481 60 L N 2.417 123.324 121.223 -0.527 0.000 2.609 60 L HA 0.348 4.688 4.340 -0.000 0.000 0.230 60 L C 0.897 177.609 176.870 -0.263 0.000 1.064 60 L CA 0.978 55.645 54.840 -0.289 0.000 0.873 60 L CB 0.623 42.560 42.059 -0.204 0.000 1.139 60 L HN 1.042 nan 8.230 nan 0.000 0.490 61 G N -2.317 106.247 108.800 -0.393 0.000 2.439 61 G HA2 0.073 4.033 3.960 -0.000 0.000 0.186 61 G HA3 0.073 4.033 3.960 -0.000 0.000 0.186 61 G C -1.746 172.909 174.900 -0.409 0.000 1.260 61 G CA -0.600 44.360 45.100 -0.233 0.000 1.020 61 G HN -0.204 nan 8.290 nan 0.000 0.470 62 Y N -0.539 119.710 120.300 -0.086 0.000 2.609 62 Y HA 0.672 5.222 4.550 -0.000 0.000 0.342 62 Y C 0.368 176.230 175.900 -0.064 0.000 1.058 62 Y CA -1.078 56.991 58.100 -0.052 0.000 1.055 62 Y CB 1.703 40.156 38.460 -0.012 0.000 1.292 62 Y HN 0.416 nan 8.280 nan 0.000 0.476 63 I N 2.298 122.934 120.570 0.110 0.000 2.496 63 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 63 I C 0.678 176.780 176.117 -0.025 0.000 1.080 63 I CA -0.430 60.869 61.300 -0.002 0.000 1.404 63 I CB 0.297 38.295 38.000 -0.004 0.000 1.403 63 I HN 0.744 nan 8.210 nan 0.000 0.539 64 A N 6.870 129.596 122.820 -0.156 0.000 2.587 64 A HA -0.071 4.248 4.320 -0.000 0.000 0.235 64 A C 1.681 179.085 177.584 -0.300 0.000 1.044 64 A CA 0.084 51.949 52.037 -0.288 0.000 0.754 64 A CB -0.142 18.441 19.000 -0.696 0.000 0.968 64 A HN 0.885 nan 8.150 nan 0.000 0.509 65 R N 1.385 121.812 120.500 -0.120 0.000 2.127 65 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 65 R C 1.099 177.398 176.300 -0.002 0.000 1.134 65 R CA 2.338 58.426 56.100 -0.020 0.000 0.975 65 R CB -0.401 29.933 30.300 0.056 0.000 0.865 65 R HN 1.006 nan 8.270 nan 0.000 0.447 66 Y N -1.404 118.925 120.300 0.048 0.000 2.477 66 Y HA 0.257 4.807 4.550 -0.000 0.000 0.303 66 Y C 0.491 176.425 175.900 0.056 0.000 1.202 66 Y CA -0.218 57.907 58.100 0.042 0.000 1.282 66 Y CB 0.038 38.518 38.460 0.034 0.000 1.071 66 Y HN 0.056 nan 8.280 nan 0.000 0.510 67 Q N -0.602 119.065 119.800 -0.221 0.000 2.073 67 Q HA 0.166 4.506 4.340 -0.000 0.000 0.215 67 Q C 0.540 176.580 176.000 0.066 0.000 0.776 67 Q CA -0.121 55.640 55.803 -0.070 0.000 1.008 67 Q CB 0.231 28.871 28.738 -0.163 0.000 1.196 67 Q HN 0.577 nan 8.270 nan 0.000 0.458 68 N N 1.525 120.240 118.700 0.026 0.000 2.047 68 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 68 N C 1.718 177.272 175.510 0.074 0.000 1.055 68 N CA 1.114 54.211 53.050 0.078 0.000 0.847 68 N CB 0.152 38.669 38.487 0.050 0.000 1.038 68 N HN 0.179 nan 8.380 nan 0.000 0.427 69 Q N 1.154 120.969 119.800 0.026 0.000 2.066 69 Q HA -0.227 4.113 4.340 -0.000 0.000 0.216 69 Q C -1.018 174.951 176.000 -0.052 0.000 1.035 69 Q CA 2.718 58.519 55.803 -0.004 0.000 0.897 69 Q CB -1.316 27.415 28.738 -0.013 0.000 1.010 69 Q HN 0.250 nan 8.270 nan 0.000 0.416 70 P HA -0.184 nan 4.420 nan 0.000 0.213 70 P C 0.999 178.126 177.300 -0.288 0.000 1.176 70 P CA 1.936 64.853 63.100 -0.306 0.000 0.919 70 P CB -0.458 30.904 31.700 -0.563 0.000 0.791 71 Y N -0.492 119.807 120.300 -0.002 0.000 2.293 71 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 71 Y C 2.587 178.499 175.900 0.020 0.000 1.137 71 Y CA 0.905 59.008 58.100 0.005 0.000 1.202 71 Y CB -1.704 36.757 38.460 0.001 0.000 0.990 71 Y HN -0.089 nan 8.280 nan 0.000 0.537 72 A N -0.245 122.659 122.820 0.141 0.000 1.902 72 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 72 A C 2.290 179.912 177.584 0.064 0.000 1.181 72 A CA 2.311 54.409 52.037 0.101 0.000 0.623 72 A CB -1.195 17.852 19.000 0.078 0.000 0.818 72 A HN 0.421 nan 8.150 nan 0.000 0.443 73 T N 0.469 115.041 114.554 0.030 0.000 2.777 73 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 73 T C 1.813 176.528 174.700 0.025 0.000 1.040 73 T CA 1.338 63.447 62.100 0.015 0.000 1.141 73 T CB -0.357 68.503 68.868 -0.013 0.000 0.868 73 T HN 0.365 nan 8.240 nan 0.000 0.444 74 L N 0.217 121.459 121.223 0.031 0.000 2.046 74 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 74 L C 2.668 179.580 176.870 0.070 0.000 1.077 74 L CA 1.339 56.208 54.840 0.049 0.000 0.747 74 L CB -0.559 41.542 42.059 0.070 0.000 0.896 74 L HN 0.299 nan 8.230 nan 0.000 0.432 75 M N -0.683 118.971 119.600 0.089 0.000 2.229 75 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 75 M C 1.485 177.824 176.300 0.065 0.000 1.063 75 M CA 1.333 56.686 55.300 0.087 0.000 1.114 75 M CB -0.314 32.346 32.600 0.101 0.000 1.387 75 M HN 0.148 nan 8.290 nan 0.000 0.420 76 D N 0.192 120.625 120.400 0.055 0.000 2.312 76 D HA -0.101 4.539 4.640 -0.000 0.000 0.211 76 D C 1.419 177.740 176.300 0.036 0.000 0.964 76 D CA 0.976 55.001 54.000 0.042 0.000 0.877 76 D CB -0.087 40.734 40.800 0.035 0.000 0.924 76 D HN 0.501 nan 8.370 nan 0.000 0.515 77 Q N -0.708 119.114 119.800 0.038 0.000 2.320 77 Q HA 0.255 4.595 4.340 -0.000 0.000 0.201 77 Q C 1.067 177.090 176.000 0.039 0.000 0.910 77 Q CA 0.347 56.170 55.803 0.033 0.000 0.946 77 Q CB 0.847 29.602 28.738 0.029 0.000 1.062 77 Q HN 0.245 nan 8.270 nan 0.000 0.503 78 G N 0.717 109.544 108.800 0.046 0.000 2.175 78 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.244 78 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.244 78 G C 0.017 174.957 174.900 0.067 0.000 0.982 78 G CA -0.350 44.781 45.100 0.051 0.000 0.641 78 G HN 0.339 nan 8.290 nan 0.000 0.527 79 Q N 0.468 120.311 119.800 0.072 0.000 2.330 79 Q HA 0.329 4.669 4.340 -0.000 0.000 0.279 79 Q C 0.380 176.444 176.000 0.108 0.000 1.024 79 Q CA 0.194 56.050 55.803 0.088 0.000 0.900 79 Q CB 0.589 29.379 28.738 0.086 0.000 1.221 79 Q HN 0.423 nan 8.270 nan 0.000 0.396 80 R N 2.395 122.971 120.500 0.126 0.000 2.196 80 R HA 0.302 4.642 4.340 -0.000 0.000 0.340 80 R C -0.899 175.522 176.300 0.202 0.000 1.043 80 R CA -0.479 55.713 56.100 0.153 0.000 0.883 80 R CB 0.280 30.679 30.300 0.165 0.000 1.078 80 R HN 0.251 nan 8.270 nan 0.000 0.462 81 L N 4.191 125.534 121.223 0.199 0.000 2.342 81 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 81 L C -0.514 176.527 176.870 0.284 0.000 1.008 81 L CA -0.867 54.098 54.840 0.208 0.000 0.818 81 L CB 1.090 43.219 42.059 0.117 0.000 1.296 81 L HN 0.498 nan 8.230 nan 0.000 0.427 82 Y N -0.387 119.956 120.300 0.072 0.000 2.705 82 Y HA 0.928 5.478 4.550 -0.000 0.000 0.332 82 Y C -0.393 175.549 175.900 0.071 0.000 1.221 82 Y CA -1.419 56.714 58.100 0.054 0.000 1.059 82 Y CB 1.227 39.711 38.460 0.040 0.000 1.298 82 Y HN 0.626 nan 8.280 nan 0.000 0.459 83 G N 0.456 109.292 108.800 0.061 0.000 2.605 83 G HA2 0.700 4.660 3.960 -0.000 0.000 0.296 83 G HA3 0.700 4.660 3.960 -0.000 0.000 0.296 83 G C -2.065 172.875 174.900 0.068 0.000 1.304 83 G CA -1.182 43.903 45.100 -0.025 0.000 0.941 83 G HN 0.719 nan 8.290 nan 0.000 0.475 84 I N 0.890 121.491 120.570 0.053 0.000 2.447 84 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 84 I C -0.030 176.113 176.117 0.043 0.000 1.023 84 I CA -0.994 60.337 61.300 0.052 0.000 1.083 84 I CB 2.268 40.288 38.000 0.034 0.000 1.245 84 I HN 0.106 nan 8.210 nan 0.000 0.434 85 V N 5.640 125.570 119.914 0.027 0.000 2.506 85 V HA -0.091 4.029 4.120 -0.000 0.000 0.296 85 V C 1.181 177.292 176.094 0.029 0.000 1.004 85 V CA 0.899 63.209 62.300 0.017 0.000 1.150 85 V CB 0.450 32.279 31.823 0.010 0.000 0.911 85 V HN 0.914 nan 8.190 nan 0.000 0.476 86 T N 4.329 118.902 114.554 0.032 0.000 3.021 86 T HA 0.188 4.538 4.350 -0.000 0.000 0.245 86 T C 0.388 175.118 174.700 0.049 0.000 1.028 86 T CA 0.528 62.655 62.100 0.045 0.000 1.139 86 T CB 0.334 69.231 68.868 0.049 0.000 0.884 86 T HN 0.357 nan 8.240 nan 0.000 0.457 87 V N 1.574 121.521 119.914 0.055 0.000 2.841 87 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 87 V C 0.012 176.160 176.094 0.090 0.000 1.090 87 V CA -0.700 61.651 62.300 0.086 0.000 0.930 87 V CB 2.223 34.131 31.823 0.142 0.000 1.014 87 V HN 0.214 nan 8.190 nan 0.000 0.425 88 L N 1.537 122.814 121.223 0.090 0.000 2.541 88 L HA 0.542 4.881 4.340 -0.000 0.000 0.187 88 L C 0.644 177.583 176.870 0.115 0.000 1.098 88 L CA 1.118 56.004 54.840 0.076 0.000 0.846 88 L CB 0.049 42.132 42.059 0.040 0.000 1.151 88 L HN 0.768 nan 8.230 nan 0.000 0.492 89 D N 1.228 121.681 120.400 0.088 0.000 2.697 89 D HA -0.296 4.344 4.640 -0.000 0.000 0.235 89 D C 1.204 177.545 176.300 0.069 0.000 1.167 89 D CA 1.187 55.229 54.000 0.069 0.000 0.656 89 D CB -0.909 39.929 40.800 0.062 0.000 1.025 89 D HN 0.626 nan 8.370 nan 0.000 0.419 90 Q N -0.493 119.332 119.800 0.043 0.000 2.268 90 Q HA -0.256 4.084 4.340 -0.000 0.000 0.210 90 Q C 1.557 177.568 176.000 0.018 0.000 0.988 90 Q CA 1.296 57.115 55.803 0.027 0.000 0.883 90 Q CB 0.203 28.950 28.738 0.015 0.000 0.911 90 Q HN 0.364 nan 8.270 nan 0.000 0.430 91 Q N -0.239 119.570 119.800 0.015 0.000 2.389 91 Q HA -0.026 4.314 4.340 -0.000 0.000 0.204 91 Q C 0.891 176.896 176.000 0.008 0.000 0.944 91 Q CA 0.888 56.695 55.803 0.006 0.000 0.908 91 Q CB 0.373 29.112 28.738 0.001 0.000 1.002 91 Q HN 0.378 nan 8.270 nan 0.000 0.493 92 K N 0.365 120.777 120.400 0.021 0.000 2.358 92 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 92 K C -0.159 176.471 176.600 0.049 0.000 1.025 92 K CA -0.113 56.191 56.287 0.027 0.000 1.104 92 K CB 0.566 33.080 32.500 0.023 0.000 0.855 92 K HN 0.093 nan 8.250 nan 0.000 0.531 93 Q N 0.320 120.145 119.800 0.042 0.000 2.468 93 Q HA -0.235 4.105 4.340 -0.000 0.000 0.289 93 Q C -0.438 175.596 176.000 0.057 0.000 1.299 93 Q CA 0.552 56.372 55.803 0.028 0.000 0.838 93 Q CB -1.921 26.814 28.738 -0.004 0.000 1.195 93 Q HN 0.457 nan 8.270 nan 0.000 0.456 94 H N 0.200 119.264 119.070 -0.010 0.000 2.508 94 H HA 0.748 5.304 4.556 -0.000 0.000 0.358 94 H C -0.404 174.922 175.328 -0.003 0.000 1.212 94 H CA -0.166 55.880 56.048 -0.002 0.000 1.356 94 H CB 0.877 30.641 29.762 0.003 0.000 1.525 94 H HN 0.258 nan 8.280 nan 0.000 0.578 95 L N 2.829 123.740 121.223 -0.519 0.000 2.905 95 L HA 0.217 4.557 4.340 -0.000 0.000 0.260 95 L C -1.503 175.181 176.870 -0.310 0.000 0.933 95 L CA -0.238 54.443 54.840 -0.264 0.000 1.034 95 L CB 1.400 43.365 42.059 -0.156 0.000 1.550 95 L HN 0.778 nan 8.230 nan 0.000 0.480 96 E N 4.620 124.732 120.200 -0.146 0.000 2.277 96 E HA 0.793 5.143 4.350 -0.000 0.000 0.266 96 E C -1.441 175.137 176.600 -0.036 0.000 0.901 96 E CA -0.805 55.548 56.400 -0.079 0.000 0.782 96 E CB 3.204 32.915 29.700 0.018 0.000 1.228 96 E HN 0.368 nan 8.360 nan 0.000 0.424 97 L N 0.973 122.173 121.223 -0.039 0.000 2.359 97 L HA 0.574 4.914 4.340 -0.000 0.000 0.256 97 L C -0.945 175.912 176.870 -0.023 0.000 1.026 97 L CA -1.266 53.559 54.840 -0.025 0.000 0.828 97 L CB 1.616 43.645 42.059 -0.051 0.000 1.406 97 L HN 0.424 nan 8.230 nan 0.000 0.413 98 M N 2.601 122.215 119.600 0.023 0.000 2.072 98 M HA 0.493 4.972 4.480 -0.000 0.000 0.331 98 M C -1.341 174.970 176.300 0.018 0.000 1.004 98 M CA -0.302 55.011 55.300 0.021 0.000 0.952 98 M CB 0.628 33.314 32.600 0.142 0.000 1.511 98 M HN 0.395 nan 8.290 nan 0.000 0.422 99 L N 4.760 125.886 121.223 -0.161 0.000 2.417 99 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 99 L C -1.019 175.674 176.870 -0.295 0.000 1.158 99 L CA -0.176 54.528 54.840 -0.226 0.000 0.819 99 L CB 0.696 42.497 42.059 -0.430 0.000 1.112 99 L HN 0.696 nan 8.230 nan 0.000 0.458 100 W N 1.644 122.643 121.300 -0.502 0.000 2.950 100 W HA 0.588 5.248 4.660 -0.000 0.000 0.340 100 W C -0.324 176.006 176.519 -0.315 0.000 1.139 100 W CA -0.618 56.449 57.345 -0.462 0.000 1.188 100 W CB 1.493 30.522 29.460 -0.719 0.000 1.426 100 W HN 0.294 nan 8.180 nan 0.000 0.531 101 R N 2.191 122.783 120.500 0.153 0.000 2.514 101 R HA 0.688 5.028 4.340 -0.000 0.000 0.301 101 R C -1.543 174.923 176.300 0.278 0.000 0.962 101 R CA -0.862 55.349 56.100 0.186 0.000 0.882 101 R CB 1.187 31.554 30.300 0.111 0.000 1.143 101 R HN 0.571 nan 8.270 nan 0.000 0.452 102 L N 3.582 124.957 121.223 0.253 0.000 2.272 102 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 102 L C -0.889 175.942 176.870 -0.064 0.000 1.032 102 L CA 0.176 55.072 54.840 0.094 0.000 0.810 102 L CB 1.459 43.511 42.059 -0.012 0.000 1.205 102 L HN 0.660 nan 8.230 nan 0.000 0.422 103 E N 4.879 125.025 120.200 -0.089 0.000 2.092 103 E HA 0.298 4.648 4.350 -0.000 0.000 0.271 103 E C -0.711 175.807 176.600 -0.137 0.000 0.919 103 E CA -0.560 55.803 56.400 -0.062 0.000 0.760 103 E CB 0.754 30.462 29.700 0.014 0.000 1.106 103 E HN 0.580 nan 8.360 nan 0.000 0.408 104 H N 0.000 119.096 119.070 0.043 0.000 2.539 104 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 104 H CA 0.000 56.063 56.048 0.026 0.000 1.023 104 H CB 0.000 29.772 29.762 0.016 0.000 1.292 104 H HN 0.000 nan 8.280 nan 0.000 0.496