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 3gnj_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXSLEKLDTN TFEQLIYDEG KACLVXFSRK NCHVCQKVTP VLEELRLNYE DATA SEQUENCE ESFGFYYVDV EEEKTLFQRF SLKGVPQILY FKDGEYKGKX AGDVEDDEVE DATA SEQUENCE QXIADVLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.546 177.584 -0.064 0.000 1.274 0 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 0 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 3 L N 2.995 124.255 121.223 0.062 0.000 2.562 3 L HA 0.332 4.672 4.340 -0.001 0.000 0.271 3 L C 0.310 177.358 176.870 0.297 0.000 1.167 3 L CA 0.504 55.444 54.840 0.167 0.000 0.917 3 L CB 0.072 42.226 42.059 0.158 0.000 1.187 3 L HN 0.385 nan 8.230 nan 0.000 0.482 4 E N 3.730 124.085 120.200 0.259 0.000 2.289 4 E HA 0.124 4.473 4.350 -0.001 0.000 0.278 4 E C -0.246 176.464 176.600 0.184 0.000 1.032 4 E CA -0.409 56.141 56.400 0.250 0.000 0.854 4 E CB 1.420 31.306 29.700 0.311 0.000 1.046 4 E HN 0.330 nan 8.360 nan 0.000 0.409 5 K N 3.885 124.246 120.400 -0.064 0.000 2.322 5 K HA 0.211 4.531 4.320 -0.001 0.000 0.283 5 K C -0.833 175.587 176.600 -0.300 0.000 1.042 5 K CA -0.188 55.780 56.287 -0.533 0.000 0.958 5 K CB 0.417 32.583 32.500 -0.557 0.000 0.984 5 K HN 0.402 nan 8.250 nan 0.000 0.473 6 L N 3.946 124.963 121.223 -0.343 0.000 2.334 6 L HA 0.327 4.666 4.340 -0.001 0.000 0.276 6 L C -0.068 176.666 176.870 -0.227 0.000 1.014 6 L CA -1.198 53.496 54.840 -0.243 0.000 0.815 6 L CB 1.586 43.508 42.059 -0.229 0.000 1.268 6 L HN 0.796 nan 8.230 nan 0.000 0.428 7 D N -0.125 120.180 120.400 -0.157 0.000 2.423 7 D HA 0.150 4.789 4.640 -0.001 0.000 0.255 7 D C 0.831 177.081 176.300 -0.083 0.000 1.174 7 D CA -0.574 53.353 54.000 -0.123 0.000 1.008 7 D CB 0.613 41.360 40.800 -0.090 0.000 1.101 7 D HN 0.428 nan 8.370 nan 0.000 0.516 8 T N -0.512 113.999 114.554 -0.071 0.000 2.684 8 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 8 T C 1.593 176.309 174.700 0.026 0.000 1.036 8 T CA 1.438 63.512 62.100 -0.043 0.000 1.148 8 T CB -0.493 68.351 68.868 -0.040 0.000 0.863 8 T HN 0.444 nan 8.240 nan 0.000 0.436 9 N N 0.279 118.978 118.700 -0.001 0.000 2.036 9 N HA -0.134 4.605 4.740 -0.001 0.000 0.195 9 N C 1.926 177.428 175.510 -0.013 0.000 1.037 9 N CA 1.814 54.865 53.050 0.001 0.000 0.855 9 N CB -0.161 38.317 38.487 -0.016 0.000 1.033 9 N HN 0.351 nan 8.380 nan 0.000 0.423 10 T N 0.767 115.291 114.554 -0.050 0.000 2.777 10 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 10 T C 1.571 176.173 174.700 -0.164 0.000 1.040 10 T CA 0.705 62.739 62.100 -0.110 0.000 1.141 10 T CB -0.480 68.303 68.868 -0.142 0.000 0.868 10 T HN 0.245 nan 8.240 nan 0.000 0.444 11 F N 2.179 121.949 119.950 -0.300 0.000 2.091 11 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 11 F C 2.201 177.757 175.800 -0.407 0.000 1.103 11 F CA 1.541 59.305 58.000 -0.393 0.000 1.228 11 F CB -0.287 38.526 39.000 -0.313 0.000 0.984 11 F HN 0.184 nan 8.300 nan 0.000 0.477 12 E N -0.518 119.738 120.200 0.095 0.000 2.106 12 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 12 E C 2.246 178.804 176.600 -0.069 0.000 0.984 12 E CA 1.116 57.566 56.400 0.084 0.000 0.806 12 E CB -0.335 29.536 29.700 0.285 0.000 0.750 12 E HN 0.565 nan 8.360 nan 0.000 0.458 13 Q N 0.588 120.332 119.800 -0.094 0.000 2.079 13 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 13 Q C 2.218 178.114 176.000 -0.173 0.000 0.974 13 Q CA 0.994 56.738 55.803 -0.097 0.000 0.840 13 Q CB 0.092 28.779 28.738 -0.085 0.000 0.898 13 Q HN 0.307 nan 8.270 nan 0.000 0.430 14 L N -0.087 120.957 121.223 -0.298 0.000 2.023 14 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 14 L C 2.405 179.036 176.870 -0.397 0.000 1.073 14 L CA 0.880 55.513 54.840 -0.345 0.000 0.745 14 L CB -0.269 41.501 42.059 -0.483 0.000 0.900 14 L HN 0.247 nan 8.230 nan 0.000 0.435 15 I N -1.951 118.221 120.570 -0.664 0.000 2.333 15 I HA -0.233 3.937 4.170 -0.001 0.000 0.246 15 I C 2.161 178.007 176.117 -0.451 0.000 1.106 15 I CA 1.132 61.953 61.300 -0.798 0.000 1.411 15 I CB -0.044 36.963 38.000 -1.655 0.000 1.082 15 I HN 0.138 nan 8.210 nan 0.000 0.420 16 Y N 0.175 120.340 120.300 -0.225 0.000 2.353 16 Y HA -0.007 4.543 4.550 -0.001 0.000 0.294 16 Y C 2.166 178.026 175.900 -0.067 0.000 1.135 16 Y CA 0.188 58.227 58.100 -0.103 0.000 1.176 16 Y CB -0.781 37.642 38.460 -0.062 0.000 1.124 16 Y HN 0.050 nan 8.280 nan 0.000 0.537 17 D N -0.069 120.372 120.400 0.068 0.000 2.194 17 D HA -0.068 4.571 4.640 -0.001 0.000 0.204 17 D C 1.084 177.385 176.300 0.001 0.000 0.964 17 D CA 1.286 55.304 54.000 0.030 0.000 0.846 17 D CB -0.019 40.787 40.800 0.010 0.000 0.962 17 D HN 0.480 nan 8.370 nan 0.000 0.490 18 E N -1.174 119.006 120.200 -0.033 0.000 2.562 18 E HA 0.287 4.636 4.350 -0.001 0.000 0.214 18 E C 0.902 177.483 176.600 -0.032 0.000 0.979 18 E CA 0.200 56.580 56.400 -0.034 0.000 1.002 18 E CB 1.204 30.873 29.700 -0.052 0.000 1.048 18 E HN 0.117 nan 8.360 nan 0.000 0.488 19 G N 2.970 111.746 108.800 -0.040 0.000 2.198 19 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.260 19 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.260 19 G C 0.270 175.149 174.900 -0.035 0.000 1.025 19 G CA 0.708 45.799 45.100 -0.015 0.000 0.769 19 G HN 0.137 nan 8.290 nan 0.000 0.507 20 K N 0.651 120.992 120.400 -0.097 0.000 2.524 20 K HA 0.498 4.818 4.320 -0.001 0.000 0.279 20 K C 0.824 177.367 176.600 -0.096 0.000 0.993 20 K CA 0.665 56.897 56.287 -0.093 0.000 1.030 20 K CB 0.286 32.705 32.500 -0.135 0.000 0.891 20 K HN 0.945 nan 8.250 nan 0.000 0.488 21 A N 4.288 127.052 122.820 -0.094 0.000 2.347 21 A HA 0.453 4.772 4.320 -0.001 0.000 0.287 21 A C -0.278 176.866 177.584 -0.734 0.000 1.199 21 A CA -0.074 51.853 52.037 -0.183 0.000 0.851 21 A CB -0.913 18.108 19.000 0.036 0.000 1.118 21 A HN 0.936 nan 8.150 nan 0.000 0.525 22 C N 1.213 120.026 119.300 -0.812 0.000 3.295 22 C HA 0.817 5.276 4.460 -0.001 0.000 0.341 22 C C -1.074 173.558 174.990 -0.597 0.000 1.418 22 C CA -1.028 57.322 59.018 -1.114 0.000 1.240 22 C CB 0.302 27.876 27.740 -0.276 0.000 1.562 22 C HN 1.296 nan 8.230 nan 0.000 0.457 23 L N 0.333 121.252 121.223 -0.508 0.000 2.342 23 L HA 1.053 5.392 4.340 -0.001 0.000 0.271 23 L C -0.303 176.478 176.870 -0.149 0.000 1.008 23 L CA -0.585 53.992 54.840 -0.439 0.000 0.818 23 L CB 0.957 42.534 42.059 -0.804 0.000 1.296 23 L HN 0.734 nan 8.230 nan 0.000 0.427 27 S N 2.868 118.621 115.700 0.088 0.000 2.705 27 S HA 0.856 5.326 4.470 -0.001 0.000 0.280 27 S C -1.657 172.934 174.600 -0.014 0.000 1.174 27 S CA -0.672 57.555 58.200 0.045 0.000 0.823 27 S CB 2.472 65.707 63.200 0.060 0.000 1.162 27 S HN 0.780 nan 8.310 nan 0.000 0.487 28 R N 0.882 121.372 120.500 -0.016 0.000 2.739 28 R HA 0.425 4.764 4.340 -0.001 0.000 0.271 28 R C -1.287 175.005 176.300 -0.012 0.000 1.010 28 R CA -0.699 55.384 56.100 -0.029 0.000 0.897 28 R CB 1.364 31.632 30.300 -0.053 0.000 1.236 28 R HN 0.676 nan 8.270 nan 0.000 0.466 29 K N 1.746 122.142 120.400 -0.007 0.000 2.258 29 K HA 0.108 4.428 4.320 -0.001 0.000 0.264 29 K C -0.235 176.359 176.600 -0.009 0.000 1.007 29 K CA 0.117 56.398 56.287 -0.010 0.000 0.941 29 K CB 0.184 32.683 32.500 -0.002 0.000 0.966 29 K HN 0.704 nan 8.250 nan 0.000 0.480 30 N N -0.318 118.368 118.700 -0.023 0.000 2.738 30 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 30 N C -1.168 174.356 175.510 0.024 0.000 1.047 30 N CA 0.458 53.498 53.050 -0.017 0.000 0.707 30 N CB -1.370 37.124 38.487 0.012 0.000 0.937 30 N HN 0.448 nan 8.380 nan 0.000 0.545 31 C N 0.109 119.407 119.300 -0.003 0.000 2.293 31 C HA 0.286 4.746 4.460 -0.001 0.000 0.323 31 C C 1.888 176.902 174.990 0.040 0.000 1.240 31 C CA -0.680 58.368 59.018 0.049 0.000 1.497 31 C CB -0.087 27.667 27.740 0.023 0.000 2.171 31 C HN 0.549 nan 8.230 nan 0.000 0.465 32 H N 2.442 121.511 119.070 -0.001 0.000 2.387 32 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 32 H C 1.879 177.208 175.328 0.002 0.000 1.090 32 H CA 2.042 58.090 56.048 -0.001 0.000 1.332 32 H CB 0.333 30.097 29.762 0.002 0.000 1.386 32 H HN 0.628 nan 8.280 nan 0.000 0.516 33 V N 0.416 120.404 119.914 0.123 0.000 2.358 33 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 33 V C 2.812 178.932 176.094 0.044 0.000 1.047 33 V CA 1.323 63.667 62.300 0.074 0.000 1.035 33 V CB -0.638 31.226 31.823 0.067 0.000 0.658 33 V HN 0.540 nan 8.190 nan 0.000 0.452 34 C N -0.660 118.658 119.300 0.030 0.000 2.401 34 C HA -0.219 4.240 4.460 -0.001 0.000 0.276 34 C C 2.809 177.782 174.990 -0.028 0.000 1.233 34 C CA 0.900 59.918 59.018 -0.001 0.000 1.753 34 C CB -1.140 26.589 27.740 -0.018 0.000 2.029 34 C HN 0.556 nan 8.230 nan 0.000 0.478 35 Q N 0.526 120.302 119.800 -0.041 0.000 2.226 35 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 35 Q C 2.104 178.086 176.000 -0.031 0.000 0.975 35 Q CA 1.374 57.140 55.803 -0.062 0.000 0.866 35 Q CB -0.123 28.552 28.738 -0.104 0.000 0.915 35 Q HN 0.700 nan 8.270 nan 0.000 0.440 36 K N -0.816 119.583 120.400 -0.002 0.000 2.186 36 K HA 0.007 4.326 4.320 -0.001 0.000 0.202 36 K C 2.032 178.642 176.600 0.017 0.000 1.052 36 K CA 0.461 56.756 56.287 0.013 0.000 0.965 36 K CB 0.375 32.893 32.500 0.031 0.000 0.746 36 K HN -0.049 nan 8.250 nan 0.000 0.457 37 V N 0.916 120.842 119.914 0.019 0.000 2.488 37 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 37 V C 1.963 178.072 176.094 0.025 0.000 1.046 37 V CA 1.763 64.083 62.300 0.033 0.000 1.053 37 V CB -0.300 31.550 31.823 0.044 0.000 0.679 37 V HN 0.331 nan 8.190 nan 0.000 0.458 38 T N 1.008 115.558 114.554 -0.007 0.000 2.635 38 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 38 T C -0.117 174.579 174.700 -0.007 0.000 1.040 38 T CA 2.294 64.378 62.100 -0.027 0.000 1.156 38 T CB -1.278 67.535 68.868 -0.092 0.000 0.863 38 T HN 0.448 nan 8.240 nan 0.000 0.430 39 P HA 0.028 nan 4.420 nan 0.000 0.218 39 P C 1.632 178.943 177.300 0.018 0.000 1.149 39 P CA 0.446 63.543 63.100 -0.004 0.000 0.817 39 P CB -0.234 31.461 31.700 -0.008 0.000 0.785 40 V N -0.017 119.919 119.914 0.037 0.000 2.255 40 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 40 V C 2.510 178.663 176.094 0.097 0.000 1.051 40 V CA 1.780 64.117 62.300 0.062 0.000 1.018 40 V CB -1.303 30.562 31.823 0.070 0.000 0.641 40 V HN 0.043 nan 8.190 nan 0.000 0.445 41 L N -0.417 120.879 121.223 0.122 0.000 2.083 41 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 41 L C 2.513 179.437 176.870 0.091 0.000 1.083 41 L CA 1.753 56.723 54.840 0.218 0.000 0.752 41 L CB -0.770 41.449 42.059 0.266 0.000 0.899 41 L HN 0.388 nan 8.230 nan 0.000 0.433 42 E N 0.098 120.308 120.200 0.017 0.000 2.077 42 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 42 E C 2.095 178.645 176.600 -0.083 0.000 0.989 42 E CA 1.318 57.682 56.400 -0.059 0.000 0.800 42 E CB -0.056 29.617 29.700 -0.045 0.000 0.746 42 E HN 0.479 nan 8.360 nan 0.000 0.452 43 E N 0.567 120.748 120.200 -0.032 0.000 2.077 43 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 43 E C 1.943 178.530 176.600 -0.021 0.000 0.989 43 E CA 0.708 57.093 56.400 -0.025 0.000 0.800 43 E CB 0.061 29.762 29.700 0.003 0.000 0.746 43 E HN 0.071 nan 8.360 nan 0.000 0.452 44 L N 1.400 122.642 121.223 0.033 0.000 2.046 44 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 44 L C 2.490 179.365 176.870 0.009 0.000 1.077 44 L CA 1.504 56.421 54.840 0.129 0.000 0.747 44 L CB -0.894 41.359 42.059 0.324 0.000 0.896 44 L HN 0.152 nan 8.230 nan 0.000 0.432 45 R N -0.334 119.909 120.500 -0.428 0.000 2.113 45 R HA -0.212 4.127 4.340 -0.001 0.000 0.244 45 R C 2.308 178.422 176.300 -0.310 0.000 1.142 45 R CA 1.721 57.283 56.100 -0.895 0.000 0.953 45 R CB -0.894 28.893 30.300 -0.855 0.000 0.860 45 R HN 0.341 nan 8.270 nan 0.000 0.438 46 L N 1.217 122.325 121.223 -0.193 0.000 2.137 46 L HA -0.260 4.079 4.340 -0.001 0.000 0.213 46 L C 1.691 178.487 176.870 -0.123 0.000 1.085 46 L CA 1.554 56.320 54.840 -0.122 0.000 0.760 46 L CB -0.431 41.572 42.059 -0.094 0.000 0.893 46 L HN 0.216 nan 8.230 nan 0.000 0.434 47 N N -1.637 116.968 118.700 -0.158 0.000 2.515 47 N HA -0.031 4.709 4.740 -0.001 0.000 0.185 47 N C -0.492 174.644 175.510 -0.624 0.000 1.109 47 N CA 0.573 53.398 53.050 -0.375 0.000 0.903 47 N CB 0.088 38.291 38.487 -0.473 0.000 0.969 47 N HN 0.316 nan 8.380 nan 0.000 0.450 48 Y N 0.721 121.009 120.300 -0.019 0.000 2.485 48 Y HA 0.315 4.864 4.550 -0.001 0.000 0.345 48 Y C 0.684 176.619 175.900 0.059 0.000 0.998 48 Y CA -1.100 57.033 58.100 0.056 0.000 1.059 48 Y CB 1.376 39.947 38.460 0.185 0.000 1.234 48 Y HN -0.211 nan 8.280 nan 0.000 0.461 49 E N 1.533 121.863 120.200 0.216 0.000 2.408 49 E HA -0.033 4.316 4.350 -0.001 0.000 0.259 49 E C 0.425 177.147 176.600 0.204 0.000 1.110 49 E CA -0.175 56.321 56.400 0.160 0.000 0.929 49 E CB 0.640 30.419 29.700 0.131 0.000 0.971 49 E HN 0.691 nan 8.360 nan 0.000 0.438 50 E N 0.634 120.915 120.200 0.135 0.000 2.333 50 E HA -0.141 4.209 4.350 -0.001 0.000 0.198 50 E C 1.931 178.615 176.600 0.142 0.000 1.007 50 E CA 0.902 57.376 56.400 0.123 0.000 0.845 50 E CB -0.114 29.632 29.700 0.076 0.000 0.766 50 E HN 0.483 nan 8.360 nan 0.000 0.507 51 S N 0.089 115.883 115.700 0.156 0.000 2.419 51 S HA -0.161 4.308 4.470 -0.001 0.000 0.235 51 S C 0.837 175.550 174.600 0.188 0.000 1.019 51 S CA 0.422 58.713 58.200 0.151 0.000 0.982 51 S CB -0.355 62.935 63.200 0.149 0.000 0.789 51 S HN 0.182 nan 8.310 nan 0.000 0.490 52 F N 2.760 122.785 119.950 0.124 0.000 2.361 52 F HA 0.628 5.154 4.527 -0.001 0.000 0.364 52 F C 0.761 176.618 175.800 0.094 0.000 1.120 52 F CA -1.000 57.058 58.000 0.097 0.000 1.102 52 F CB 0.614 39.667 39.000 0.087 0.000 1.183 52 F HN 0.152 nan 8.300 nan 0.000 0.476 53 G N 5.239 113.840 108.800 -0.332 0.000 2.432 53 G HA2 0.303 4.262 3.960 -0.001 0.000 0.257 53 G HA3 0.303 4.262 3.960 -0.001 0.000 0.257 53 G C -1.447 173.128 174.900 -0.542 0.000 1.238 53 G CA -0.300 44.502 45.100 -0.496 0.000 0.838 53 G HN 0.603 nan 8.290 nan 0.000 0.547 54 F N 1.443 120.929 119.950 -0.772 0.000 2.434 54 F HA 0.423 4.950 4.527 -0.001 0.000 0.355 54 F C -0.690 174.796 175.800 -0.523 0.000 1.115 54 F CA -0.624 57.128 58.000 -0.413 0.000 1.010 54 F CB 1.665 40.575 39.000 -0.150 0.000 1.234 54 F HN 0.323 nan 8.300 nan 0.000 0.439 55 Y N 2.084 122.446 120.300 0.104 0.000 2.602 55 Y HA 0.568 5.117 4.550 -0.001 0.000 0.342 55 Y C -0.636 175.343 175.900 0.131 0.000 1.029 55 Y CA -1.848 56.295 58.100 0.073 0.000 1.080 55 Y CB 1.777 40.208 38.460 -0.050 0.000 1.284 55 Y HN 0.497 nan 8.280 nan 0.000 0.485 56 Y N -1.680 118.688 120.300 0.113 0.000 2.581 56 Y HA 0.893 5.443 4.550 -0.001 0.000 0.345 56 Y C -2.107 173.713 175.900 -0.134 0.000 1.036 56 Y CA -1.448 56.635 58.100 -0.029 0.000 1.042 56 Y CB 1.333 39.780 38.460 -0.021 0.000 1.289 56 Y HN 0.347 nan 8.280 nan 0.000 0.471 57 V N 2.415 122.146 119.914 -0.306 0.000 2.588 57 V HA 0.233 4.353 4.120 -0.001 0.000 0.304 57 V C -1.310 174.635 176.094 -0.249 0.000 1.042 57 V CA -0.739 61.263 62.300 -0.496 0.000 0.877 57 V CB 1.786 33.081 31.823 -0.880 0.000 0.996 57 V HN 0.890 nan 8.190 nan 0.000 0.425 58 D N 2.480 122.760 120.400 -0.200 0.000 2.316 58 D HA 0.283 4.923 4.640 -0.001 0.000 0.245 58 D C 1.070 177.306 176.300 -0.107 0.000 1.171 58 D CA -0.240 53.720 54.000 -0.067 0.000 0.856 58 D CB 1.792 42.578 40.800 -0.024 0.000 1.090 58 D HN 0.422 nan 8.370 nan 0.000 0.476 59 V N 1.789 121.617 119.914 -0.144 0.000 2.913 59 V HA -0.089 4.030 4.120 -0.001 0.000 0.260 59 V C 1.480 177.510 176.094 -0.108 0.000 1.098 59 V CA 1.106 63.276 62.300 -0.216 0.000 1.121 59 V CB -0.337 31.041 31.823 -0.741 0.000 0.714 59 V HN 0.450 nan 8.190 nan 0.000 0.487 60 E N 0.954 121.107 120.200 -0.079 0.000 2.112 60 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 60 E C 2.211 178.802 176.600 -0.015 0.000 0.979 60 E CA 1.477 57.857 56.400 -0.032 0.000 0.814 60 E CB -0.009 29.676 29.700 -0.026 0.000 0.762 60 E HN 0.835 nan 8.360 nan 0.000 0.460 61 E N 0.642 120.824 120.200 -0.030 0.000 2.122 61 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 61 E C 0.270 176.854 176.600 -0.027 0.000 0.977 61 E CA 0.543 56.924 56.400 -0.031 0.000 0.820 61 E CB 0.242 29.911 29.700 -0.051 0.000 0.770 61 E HN 0.027 nan 8.360 nan 0.000 0.462 62 E N 1.144 121.327 120.200 -0.029 0.000 2.698 62 E HA 0.084 4.433 4.350 -0.001 0.000 0.242 62 E C 0.282 176.937 176.600 0.090 0.000 1.243 62 E CA -0.078 56.318 56.400 -0.006 0.000 1.483 62 E CB 0.972 30.627 29.700 -0.075 0.000 1.495 62 E HN 0.021 nan 8.360 nan 0.000 0.440 63 K N 0.455 120.908 120.400 0.089 0.000 2.032 63 K HA -0.112 4.208 4.320 -0.001 0.000 0.209 63 K C 1.730 178.431 176.600 0.168 0.000 1.048 63 K CA 1.782 58.159 56.287 0.150 0.000 0.927 63 K CB 0.005 32.561 32.500 0.092 0.000 0.712 63 K HN 0.091 nan 8.250 nan 0.000 0.441 64 T N 1.149 115.756 114.554 0.089 0.000 2.777 64 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 64 T C 1.551 176.281 174.700 0.050 0.000 1.040 64 T CA 1.198 63.327 62.100 0.049 0.000 1.141 64 T CB -0.252 68.625 68.868 0.015 0.000 0.868 64 T HN 0.095 nan 8.240 nan 0.000 0.444 65 L N 0.853 122.119 121.223 0.071 0.000 2.012 65 L HA -0.000 4.339 4.340 -0.001 0.000 0.210 65 L C 2.015 179.053 176.870 0.279 0.000 1.073 65 L CA 1.692 56.584 54.840 0.086 0.000 0.748 65 L CB -1.000 41.056 42.059 -0.005 0.000 0.891 65 L HN 0.255 nan 8.230 nan 0.000 0.431 66 F N 0.280 120.361 119.950 0.218 0.000 2.102 66 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 66 F C 2.525 178.394 175.800 0.115 0.000 1.105 66 F CA 1.960 60.104 58.000 0.241 0.000 1.239 66 F CB -0.549 38.596 39.000 0.241 0.000 0.991 66 F HN 0.213 nan 8.300 nan 0.000 0.474 67 Q N -0.140 119.626 119.800 -0.056 0.000 2.234 67 Q HA -0.259 4.081 4.340 -0.001 0.000 0.206 67 Q C 2.328 178.209 176.000 -0.199 0.000 0.980 67 Q CA 1.674 57.368 55.803 -0.182 0.000 0.869 67 Q CB -0.283 28.429 28.738 -0.043 0.000 0.912 67 Q HN 0.416 nan 8.270 nan 0.000 0.436 68 R N -0.262 120.127 120.500 -0.185 0.000 2.105 68 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 68 R C 1.009 177.049 176.300 -0.434 0.000 1.135 68 R CA 1.446 57.350 56.100 -0.326 0.000 0.967 68 R CB -0.050 29.983 30.300 -0.445 0.000 0.861 68 R HN 0.194 nan 8.270 nan 0.000 0.442 69 F N 1.141 120.948 119.950 -0.239 0.000 2.765 69 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 69 F C 0.762 176.416 175.800 -0.243 0.000 1.111 69 F CA 0.535 58.401 58.000 -0.223 0.000 1.359 69 F CB 0.242 39.037 39.000 -0.342 0.000 1.097 69 F HN -0.007 nan 8.300 nan 0.000 0.577 70 S N 0.423 116.016 115.700 -0.179 0.000 3.348 70 S HA -0.277 4.192 4.470 -0.001 0.000 0.366 70 S C -0.011 174.478 174.600 -0.186 0.000 0.953 70 S CA -0.062 58.017 58.200 -0.200 0.000 1.255 70 S CB -2.682 60.454 63.200 -0.106 0.000 0.906 70 S HN 0.353 nan 8.310 nan 0.000 0.495 71 L N 0.540 121.560 121.223 -0.338 0.000 2.416 71 L HA 0.292 4.631 4.340 -0.001 0.000 0.272 71 L C 0.815 177.645 176.870 -0.066 0.000 1.161 71 L CA -0.188 54.539 54.840 -0.187 0.000 0.845 71 L CB 0.354 42.298 42.059 -0.193 0.000 1.119 71 L HN 0.183 nan 8.230 nan 0.000 0.464 72 K N 3.484 123.901 120.400 0.029 0.000 2.300 72 K HA 0.547 4.867 4.320 -0.001 0.000 0.264 72 K C 0.153 176.827 176.600 0.123 0.000 1.083 72 K CA -0.198 56.133 56.287 0.074 0.000 0.958 72 K CB 0.957 33.485 32.500 0.046 0.000 1.318 72 K HN 0.841 nan 8.250 nan 0.000 0.448 73 G N 0.470 109.385 108.800 0.192 0.000 2.712 73 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.686 73 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.686 73 G C -0.647 174.370 174.900 0.194 0.000 1.181 73 G CA -0.562 44.638 45.100 0.166 0.000 0.762 73 G HN 0.531 nan 8.290 nan 0.000 0.641 74 V N -0.567 119.424 119.914 0.129 0.000 2.815 74 V HA 0.990 5.110 4.120 -0.001 0.000 0.314 74 V C -1.744 174.398 176.094 0.081 0.000 1.064 74 V CA -1.649 60.711 62.300 0.099 0.000 0.952 74 V CB 1.949 33.780 31.823 0.014 0.000 1.020 74 V HN 0.994 nan 8.190 nan 0.000 0.439 75 P HA 0.430 nan 4.420 nan 0.000 0.276 75 P C -1.354 176.027 177.300 0.136 0.000 1.244 75 P CA -0.260 62.905 63.100 0.108 0.000 0.801 75 P CB 0.950 32.702 31.700 0.086 0.000 1.006 76 Q N 0.941 120.850 119.800 0.182 0.000 2.372 76 Q HA 0.558 4.897 4.340 -0.001 0.000 0.273 76 Q C -0.699 175.413 176.000 0.187 0.000 1.078 76 Q CA -0.859 55.041 55.803 0.161 0.000 0.806 76 Q CB 2.747 31.558 28.738 0.123 0.000 1.332 76 Q HN 0.490 nan 8.270 nan 0.000 0.435 77 I N 0.436 121.087 120.570 0.134 0.000 2.433 77 I HA 0.482 4.652 4.170 -0.001 0.000 0.292 77 I C -1.889 174.242 176.117 0.024 0.000 1.001 77 I CA -0.591 60.750 61.300 0.070 0.000 1.119 77 I CB 1.065 39.047 38.000 -0.030 0.000 1.289 77 I HN 0.395 nan 8.210 nan 0.000 0.438 78 L N 8.100 129.298 121.223 -0.042 0.000 2.334 78 L HA 0.561 4.900 4.340 -0.001 0.000 0.276 78 L C -1.094 175.554 176.870 -0.369 0.000 1.014 78 L CA -0.271 54.507 54.840 -0.104 0.000 0.815 78 L CB 1.624 43.543 42.059 -0.234 0.000 1.268 78 L HN 0.516 nan 8.230 nan 0.000 0.428 79 Y N 2.146 122.219 120.300 -0.378 0.000 2.393 79 Y HA 0.685 5.234 4.550 -0.001 0.000 0.341 79 Y C -0.623 174.924 175.900 -0.588 0.000 0.988 79 Y CA -0.424 57.499 58.100 -0.295 0.000 1.078 79 Y CB 1.618 40.019 38.460 -0.098 0.000 1.203 79 Y HN 0.308 nan 8.280 nan 0.000 0.453 80 F N 1.420 121.456 119.950 0.144 0.000 2.603 80 F HA 0.705 5.232 4.527 -0.001 0.000 0.317 80 F C -0.524 175.290 175.800 0.024 0.000 1.066 80 F CA -1.227 56.817 58.000 0.074 0.000 0.941 80 F CB 2.519 41.460 39.000 -0.098 0.000 1.291 80 F HN 0.221 nan 8.300 nan 0.000 0.472 81 K N 0.644 121.194 120.400 0.251 0.000 2.583 81 K HA 0.271 4.591 4.320 -0.001 0.000 0.260 81 K C -1.510 175.174 176.600 0.141 0.000 0.931 81 K CA -0.515 55.861 56.287 0.148 0.000 0.849 81 K CB 1.250 33.836 32.500 0.144 0.000 1.347 81 K HN 0.613 nan 8.250 nan 0.000 0.425 82 D N 2.538 122.996 120.400 0.096 0.000 2.882 82 D HA -0.211 4.429 4.640 -0.001 0.000 0.229 82 D C 0.675 177.048 176.300 0.122 0.000 1.167 82 D CA 2.141 56.195 54.000 0.091 0.000 0.759 82 D CB -1.255 39.596 40.800 0.087 0.000 1.088 82 D HN 1.100 nan 8.370 nan 0.000 0.425 83 G N -0.559 108.331 108.800 0.150 0.000 2.179 83 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 83 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 83 G C 0.087 175.190 174.900 0.337 0.000 0.977 83 G CA 0.628 45.875 45.100 0.245 0.000 0.641 83 G HN 0.510 nan 8.290 nan 0.000 0.533 84 E N -0.639 119.738 120.200 0.295 0.000 2.277 84 E HA 0.478 4.827 4.350 -0.001 0.000 0.274 84 E C -0.617 176.265 176.600 0.469 0.000 1.022 84 E CA -0.869 55.725 56.400 0.323 0.000 0.853 84 E CB 1.257 31.073 29.700 0.193 0.000 1.086 84 E HN 0.378 nan 8.360 nan 0.000 0.397 85 Y N 2.897 123.370 120.300 0.288 0.000 2.434 85 Y HA 0.158 4.707 4.550 -0.001 0.000 0.341 85 Y C 0.574 176.474 175.900 0.000 0.000 0.965 85 Y CA -0.794 57.390 58.100 0.139 0.000 1.205 85 Y CB 0.545 39.223 38.460 0.363 0.000 1.121 85 Y HN 0.378 nan 8.280 nan 0.000 0.507 86 K N 4.444 124.836 120.400 -0.014 0.000 2.314 86 K HA 0.316 4.635 4.320 -0.001 0.000 0.198 86 K C 0.600 177.065 176.600 -0.225 0.000 1.045 86 K CA 0.828 57.059 56.287 -0.093 0.000 0.988 86 K CB 0.480 32.976 32.500 -0.007 0.000 0.783 86 K HN 0.976 nan 8.250 nan 0.000 0.484 87 G N 1.147 109.761 108.800 -0.310 0.000 2.357 87 G HA2 0.042 4.002 3.960 -0.001 0.000 0.289 87 G HA3 0.042 4.002 3.960 -0.001 0.000 0.289 87 G C -1.626 173.310 174.900 0.060 0.000 1.302 87 G CA -0.492 44.440 45.100 -0.280 0.000 0.936 87 G HN 0.089 nan 8.290 nan 0.000 0.513 91 G N 0.960 109.809 108.800 0.081 0.000 2.645 91 G HA2 0.192 4.152 3.960 -0.001 0.000 0.239 91 G HA3 0.192 4.152 3.960 -0.001 0.000 0.239 91 G C -0.227 174.713 174.900 0.066 0.000 1.331 91 G CA 0.519 45.660 45.100 0.069 0.000 0.890 91 G HN 1.799 nan 8.290 nan 0.000 0.572 92 D N 0.174 120.608 120.400 0.057 0.000 2.493 92 D HA 0.389 5.028 4.640 -0.001 0.000 0.240 92 D C 0.834 177.168 176.300 0.056 0.000 1.142 92 D CA 0.944 54.976 54.000 0.053 0.000 0.872 92 D CB 0.873 41.700 40.800 0.045 0.000 1.173 92 D HN 1.404 nan 8.370 nan 0.000 0.467 93 V N 0.681 120.632 119.914 0.061 0.000 2.769 93 V HA 0.662 4.781 4.120 -0.001 0.000 0.312 93 V C -0.094 176.036 176.094 0.059 0.000 1.061 93 V CA -0.993 61.346 62.300 0.065 0.000 0.931 93 V CB 1.898 33.773 31.823 0.087 0.000 1.010 93 V HN 0.365 nan 8.190 nan 0.000 0.433 94 E N 1.898 122.129 120.200 0.053 0.000 2.283 94 E HA 0.294 4.643 4.350 -0.001 0.000 0.267 94 E C 0.733 177.369 176.600 0.060 0.000 1.045 94 E CA 0.136 56.565 56.400 0.049 0.000 0.884 94 E CB 1.265 30.987 29.700 0.037 0.000 1.106 94 E HN 0.929 nan 8.360 nan 0.000 0.408 95 D N 1.626 122.062 120.400 0.061 0.000 2.178 95 D HA -0.239 4.400 4.640 -0.001 0.000 0.201 95 D C 0.848 177.191 176.300 0.071 0.000 0.980 95 D CA 1.095 55.142 54.000 0.077 0.000 0.842 95 D CB 0.043 40.885 40.800 0.071 0.000 0.948 95 D HN 0.442 nan 8.370 nan 0.000 0.472 96 D N 0.799 121.229 120.400 0.049 0.000 2.183 96 D HA -0.114 4.525 4.640 -0.001 0.000 0.203 96 D C 1.720 178.036 176.300 0.027 0.000 0.969 96 D CA 0.613 54.635 54.000 0.037 0.000 0.842 96 D CB 0.318 41.132 40.800 0.024 0.000 0.957 96 D HN 0.428 nan 8.370 nan 0.000 0.484 97 E N 0.171 120.388 120.200 0.028 0.000 2.051 97 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 97 E C 2.386 178.994 176.600 0.012 0.000 0.991 97 E CA 0.838 57.245 56.400 0.013 0.000 0.799 97 E CB 0.042 29.758 29.700 0.027 0.000 0.748 97 E HN 0.131 nan 8.360 nan 0.000 0.449 98 V N 1.740 121.695 119.914 0.069 0.000 2.237 98 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 98 V C 2.209 178.332 176.094 0.049 0.000 1.046 98 V CA 2.030 64.401 62.300 0.118 0.000 1.007 98 V CB -0.665 31.263 31.823 0.175 0.000 0.638 98 V HN 0.220 nan 8.190 nan 0.000 0.445 99 E N -0.218 120.025 120.200 0.072 0.000 2.065 99 E HA -0.263 4.087 4.350 -0.001 0.000 0.201 99 E C 1.551 178.154 176.600 0.005 0.000 1.016 99 E CA 1.470 57.918 56.400 0.079 0.000 0.818 99 E CB -0.121 29.647 29.700 0.114 0.000 0.749 99 E HN 0.527 nan 8.360 nan 0.000 0.453 103 A N 0.975 123.728 122.820 -0.111 0.000 1.902 103 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 103 A C 1.701 179.262 177.584 -0.039 0.000 1.181 103 A CA 2.414 54.425 52.037 -0.042 0.000 0.623 103 A CB -0.471 18.521 19.000 -0.012 0.000 0.818 103 A HN 0.452 nan 8.150 nan 0.000 0.443 104 D N -0.303 120.056 120.400 -0.069 0.000 2.117 104 D HA -0.082 4.558 4.640 -0.001 0.000 0.198 104 D C 2.085 178.366 176.300 -0.032 0.000 0.982 104 D CA 1.326 55.291 54.000 -0.058 0.000 0.828 104 D CB -0.447 40.297 40.800 -0.093 0.000 0.967 104 D HN 0.220 nan 8.370 nan 0.000 0.464 105 V N 1.140 121.036 119.914 -0.030 0.000 2.343 105 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 105 V C 2.496 178.648 176.094 0.096 0.000 1.051 105 V CA 1.125 63.459 62.300 0.055 0.000 1.036 105 V CB -0.364 31.556 31.823 0.160 0.000 0.654 105 V HN 0.210 nan 8.190 nan 0.000 0.451 106 L N 0.031 121.303 121.223 0.082 0.000 2.552 106 L HA 0.014 4.354 4.340 -0.001 0.000 0.227 106 L C 1.446 178.359 176.870 0.071 0.000 1.146 106 L CA 0.317 55.218 54.840 0.102 0.000 0.858 106 L CB -0.283 41.827 42.059 0.085 0.000 0.969 106 L HN 0.596 nan 8.230 nan 0.000 0.451 107 E N 0.000 120.227 120.200 0.045 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 107 E CA 0.000 56.420 56.400 0.034 0.000 0.976 107 E CB 0.000 29.710 29.700 0.018 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440