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 5sic_1_I DATA FIRST_RESID 7 DATA SEQUENCE YAPSALVLTV GKGVSATTAA PERAVTLTcA PGPSGTHPAA GSAcADLAAV DATA SEQUENCE GGDLNALTRG EDVGcPKVYD PVLLTVDGVW QGKRVSYERV FSNEcEMNAH DATA SEQUENCE GSSVFAF 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.845 175.900 -0.091 0.000 1.272 7 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 7 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 8 A N 4.470 127.039 122.820 -0.419 0.000 2.505 8 A HA 0.499 4.821 4.320 0.003 0.000 0.271 8 A C -2.535 174.759 177.584 -0.483 0.000 1.112 8 A CA -1.152 50.578 52.037 -0.512 0.000 0.781 8 A CB -0.325 18.423 19.000 -0.419 0.000 1.059 8 A HN 0.430 nan 8.150 nan 0.000 0.508 9 P HA 0.241 nan 4.420 nan 0.000 0.273 9 P C -0.555 176.587 177.300 -0.264 0.000 1.428 9 P CA 0.317 63.232 63.100 -0.308 0.000 0.995 9 P CB 0.783 32.336 31.700 -0.247 0.000 1.286 10 S N 2.267 117.835 115.700 -0.220 0.000 2.619 10 S HA 0.813 5.284 4.470 0.003 0.000 0.280 10 S C -1.449 173.084 174.600 -0.112 0.000 1.150 10 S CA -0.463 57.607 58.200 -0.217 0.000 0.978 10 S CB 0.609 63.590 63.200 -0.365 0.000 1.041 10 S HN 0.393 nan 8.310 nan 0.000 0.485 11 A N 4.624 127.409 122.820 -0.058 0.000 2.530 11 A HA 0.687 5.008 4.320 0.003 0.000 0.297 11 A C -1.825 175.774 177.584 0.024 0.000 1.059 11 A CA -0.523 51.505 52.037 -0.015 0.000 0.782 11 A CB 0.676 19.670 19.000 -0.010 0.000 1.301 11 A HN 0.719 nan 8.150 nan 0.000 0.394 12 L N 1.520 122.766 121.223 0.038 0.000 2.309 12 L HA 0.909 5.251 4.340 0.003 0.000 0.261 12 L C -0.464 176.438 176.870 0.054 0.000 1.021 12 L CA -1.342 53.539 54.840 0.069 0.000 0.823 12 L CB 2.379 44.498 42.059 0.102 0.000 1.366 12 L HN 0.725 nan 8.230 nan 0.000 0.423 13 V N -0.157 119.797 119.914 0.067 0.000 2.760 13 V HA 0.660 4.782 4.120 0.003 0.000 0.309 13 V C -1.053 175.089 176.094 0.081 0.000 1.077 13 V CA -0.716 61.614 62.300 0.050 0.000 0.910 13 V CB 1.896 33.747 31.823 0.046 0.000 1.008 13 V HN 0.457 nan 8.190 nan 0.000 0.424 14 L N 3.875 125.126 121.223 0.047 0.000 2.356 14 L HA 0.864 5.206 4.340 0.003 0.000 0.277 14 L C 0.432 177.488 176.870 0.311 0.000 0.996 14 L CA 0.058 54.988 54.840 0.150 0.000 0.822 14 L CB 2.225 44.247 42.059 -0.063 0.000 1.256 14 L HN 1.100 nan 8.230 nan 0.000 0.413 15 T N 0.079 114.830 114.554 0.328 0.000 2.930 15 T HA 0.873 5.224 4.350 0.003 0.000 0.290 15 T C -0.990 173.806 174.700 0.160 0.000 1.052 15 T CA -0.940 61.319 62.100 0.265 0.000 1.017 15 T CB 2.056 70.997 68.868 0.123 0.000 1.137 15 T HN 0.425 nan 8.240 nan 0.000 0.511 16 V N 0.400 120.324 119.914 0.018 0.000 2.737 16 V HA 0.784 4.906 4.120 0.003 0.000 0.298 16 V C -0.442 175.594 176.094 -0.097 0.000 1.163 16 V CA 0.356 62.578 62.300 -0.130 0.000 0.925 16 V CB 1.323 32.906 31.823 -0.399 0.000 1.037 16 V HN 1.555 nan 8.190 nan 0.000 0.433 17 G N 5.169 113.920 108.800 -0.082 0.000 2.660 17 G HA2 0.544 4.506 3.960 0.003 0.000 0.294 17 G HA3 0.544 4.506 3.960 0.003 0.000 0.294 17 G C -1.291 173.563 174.900 -0.077 0.000 1.369 17 G CA -0.959 44.099 45.100 -0.071 0.000 0.912 17 G HN 0.667 nan 8.290 nan 0.000 0.479 18 K N 0.033 120.386 120.400 -0.077 0.000 2.485 18 K HA 0.527 4.848 4.320 0.003 0.000 0.277 18 K C 0.547 177.101 176.600 -0.078 0.000 0.990 18 K CA 0.785 57.020 56.287 -0.087 0.000 0.994 18 K CB 0.785 33.235 32.500 -0.083 0.000 0.906 18 K HN 1.575 nan 8.250 nan 0.000 0.488 19 G N -0.545 108.201 108.800 -0.090 0.000 2.340 19 G HA2 -0.084 3.877 3.960 0.003 0.000 0.527 19 G HA3 -0.084 3.877 3.960 0.003 0.000 0.527 19 G C -0.343 174.513 174.900 -0.072 0.000 1.381 19 G CA -0.664 44.393 45.100 -0.071 0.000 1.001 19 G HN 0.267 nan 8.290 nan 0.000 0.626 20 V N 0.671 120.554 119.914 -0.052 0.000 3.578 20 V HA 0.520 4.642 4.120 0.003 0.000 0.290 20 V C 0.988 177.050 176.094 -0.054 0.000 1.376 20 V CA 1.598 63.871 62.300 -0.044 0.000 1.083 20 V CB 0.027 31.845 31.823 -0.008 0.000 0.911 20 V HN 1.694 nan 8.190 nan 0.000 0.433 21 S N -2.007 113.661 115.700 -0.054 0.000 2.537 21 S HA 0.698 5.170 4.470 0.003 0.000 0.271 21 S C 0.621 175.192 174.600 -0.049 0.000 1.148 21 S CA -0.070 58.097 58.200 -0.055 0.000 0.868 21 S CB 1.672 64.847 63.200 -0.042 0.000 1.115 21 S HN 0.369 nan 8.310 nan 0.000 0.461 22 A N 2.618 125.407 122.820 -0.051 0.000 1.906 22 A HA 0.002 4.324 4.320 0.003 0.000 0.236 22 A C 1.079 178.646 177.584 -0.028 0.000 1.793 22 A CA 2.391 54.404 52.037 -0.040 0.000 0.813 22 A CB -1.619 17.361 19.000 -0.033 0.000 0.841 22 A HN 1.578 nan 8.150 nan 0.000 0.491 23 T N -1.021 113.520 114.554 -0.022 0.000 3.050 23 T HA 0.579 4.931 4.350 0.003 0.000 0.310 23 T C -0.793 173.898 174.700 -0.016 0.000 0.978 23 T CA 0.273 62.362 62.100 -0.017 0.000 1.013 23 T CB 1.443 70.305 68.868 -0.010 0.000 1.000 23 T HN 0.790 nan 8.240 nan 0.000 0.447 24 T N -0.202 114.341 114.554 -0.018 0.000 5.409 24 T HA 0.426 4.777 4.350 0.003 0.000 0.193 24 T C -0.263 174.422 174.700 -0.024 0.000 0.805 24 T CA -0.326 61.763 62.100 -0.018 0.000 0.400 24 T CB -1.123 67.735 68.868 -0.017 0.000 0.473 24 T HN 1.253 nan 8.240 nan 0.000 0.197 25 A N 0.529 123.334 122.820 -0.025 0.000 1.922 25 A HA 0.753 5.075 4.320 0.003 0.000 0.272 25 A C 0.293 177.861 177.584 -0.026 0.000 1.356 25 A CA -0.144 51.874 52.037 -0.031 0.000 1.041 25 A CB -0.486 18.489 19.000 -0.041 0.000 1.197 25 A HN 1.638 nan 8.150 nan 0.000 0.533 26 A N 2.860 125.667 122.820 -0.021 0.000 2.577 26 A HA 0.539 4.861 4.320 0.003 0.000 0.233 26 A C -2.058 175.517 177.584 -0.015 0.000 1.076 26 A CA 0.036 52.065 52.037 -0.015 0.000 0.767 26 A CB -0.395 18.597 19.000 -0.013 0.000 1.017 26 A HN 0.595 nan 8.150 nan 0.000 0.511 27 P HA 0.287 nan 4.420 nan 0.000 0.301 27 P C -0.452 176.851 177.300 0.005 0.000 1.348 27 P CA -0.277 62.826 63.100 0.005 0.000 0.826 27 P CB 1.366 33.081 31.700 0.025 0.000 0.945 28 E N 2.989 123.184 120.200 -0.007 0.000 2.431 28 E HA 0.147 4.498 4.350 0.003 0.000 0.200 28 E C 0.047 176.654 176.600 0.011 0.000 0.995 28 E CA -0.099 56.297 56.400 -0.008 0.000 0.915 28 E CB 0.297 29.980 29.700 -0.030 0.000 0.930 28 E HN 0.187 nan 8.360 nan 0.000 0.496 29 R N 0.056 120.575 120.500 0.032 0.000 2.651 29 R HA 0.769 5.110 4.340 0.003 0.000 0.278 29 R C -1.785 174.661 176.300 0.244 0.000 1.010 29 R CA -0.073 56.096 56.100 0.115 0.000 0.896 29 R CB 2.555 32.906 30.300 0.085 0.000 1.211 29 R HN 0.187 nan 8.270 nan 0.000 0.456 30 A N 1.533 124.509 122.820 0.260 0.000 2.513 30 A HA 0.678 5.000 4.320 0.003 0.000 0.296 30 A C -1.298 176.318 177.584 0.054 0.000 1.052 30 A CA -0.626 51.525 52.037 0.190 0.000 0.714 30 A CB 1.219 20.282 19.000 0.105 0.000 1.279 30 A HN 0.651 nan 8.150 nan 0.000 0.397 31 V N -0.807 119.046 119.914 -0.102 0.000 3.160 31 V HA 1.002 5.123 4.120 0.003 0.000 0.310 31 V C -0.296 175.729 176.094 -0.114 0.000 1.181 31 V CA -0.119 62.069 62.300 -0.186 0.000 1.047 31 V CB 1.574 33.147 31.823 -0.416 0.000 1.068 31 V HN 1.776 nan 8.190 nan 0.000 0.441 32 T N 0.614 115.133 114.554 -0.058 0.000 2.876 32 T HA 0.823 5.174 4.350 0.003 0.000 0.289 32 T C -1.054 173.659 174.700 0.021 0.000 1.014 32 T CA -0.488 61.608 62.100 -0.007 0.000 0.986 32 T CB 1.504 70.373 68.868 0.002 0.000 1.021 32 T HN 1.718 nan 8.240 nan 0.000 0.458 33 L N 1.532 122.770 121.223 0.025 0.000 2.371 33 L HA 0.943 5.284 4.340 0.003 0.000 0.262 33 L C -1.305 175.557 176.870 -0.013 0.000 1.006 33 L CA -0.227 54.614 54.840 0.003 0.000 0.818 33 L CB 2.589 44.635 42.059 -0.022 0.000 1.354 33 L HN 0.936 nan 8.230 nan 0.000 0.415 34 T N 2.063 116.594 114.554 -0.037 0.000 3.237 34 T HA 0.251 4.602 4.350 0.003 0.000 0.319 34 T C 0.024 174.683 174.700 -0.069 0.000 1.037 34 T CA -0.485 61.584 62.100 -0.053 0.000 1.048 34 T CB 1.029 69.871 68.868 -0.044 0.000 1.081 34 T HN 0.744 nan 8.240 nan 0.000 0.455 35 c N 1.395 119.938 118.600 -0.095 0.000 2.780 35 c HA 0.633 5.205 4.570 0.003 0.000 0.267 35 c C 1.510 175.527 174.090 -0.121 0.000 1.266 35 c CA -0.419 55.851 56.329 -0.097 0.000 1.709 35 c CB -0.970 41.491 42.510 -0.081 0.000 1.975 35 c HN 0.954 nan 8.230 nan 0.000 0.582 36 A N 2.358 125.091 122.820 -0.145 0.000 2.271 36 A HA 0.623 4.945 4.320 0.003 0.000 0.317 36 A C -0.845 176.684 177.584 -0.091 0.000 1.245 36 A CA -0.819 51.129 52.037 -0.148 0.000 0.857 36 A CB 0.673 19.538 19.000 -0.226 0.000 1.175 36 A HN 0.305 nan 8.150 nan 0.000 0.512 37 P HA 0.081 nan 4.420 nan 0.000 0.217 37 P C 0.825 178.085 177.300 -0.067 0.000 1.154 37 P CA 1.327 64.385 63.100 -0.070 0.000 0.841 37 P CB 0.227 31.902 31.700 -0.041 0.000 0.790 38 G N -0.059 108.710 108.800 -0.051 0.000 2.537 38 G HA2 0.548 4.510 3.960 0.003 0.000 0.323 38 G HA3 0.548 4.510 3.960 0.003 0.000 0.323 38 G C -3.072 171.800 174.900 -0.047 0.000 1.207 38 G CA -1.781 43.292 45.100 -0.043 0.000 0.976 38 G HN -0.118 nan 8.290 nan 0.000 0.487 39 P HA 0.241 nan 4.420 nan 0.000 0.271 39 P C -0.251 177.028 177.300 -0.035 0.000 1.226 39 P CA 0.184 63.256 63.100 -0.046 0.000 0.765 39 P CB 1.142 32.815 31.700 -0.046 0.000 0.835 40 S N 1.696 117.375 115.700 -0.036 0.000 2.661 40 S HA 0.905 5.377 4.470 0.003 0.000 0.268 40 S C -0.352 174.240 174.600 -0.013 0.000 1.162 40 S CA -0.212 57.976 58.200 -0.019 0.000 0.817 40 S CB 1.484 64.675 63.200 -0.015 0.000 1.141 40 S HN 0.790 nan 8.310 nan 0.000 0.477 41 G N 0.209 109.011 108.800 0.003 0.000 2.331 41 G HA2 0.347 4.309 3.960 0.003 0.000 0.402 41 G HA3 0.347 4.309 3.960 0.003 0.000 0.402 41 G C -0.422 174.496 174.900 0.031 0.000 1.275 41 G CA -0.070 45.039 45.100 0.014 0.000 1.003 41 G HN 2.002 nan 8.290 nan 0.000 0.500 42 T N -1.956 112.614 114.554 0.027 0.000 2.997 42 T HA 0.623 4.974 4.350 0.003 0.000 0.311 42 T C -0.280 174.436 174.700 0.026 0.000 1.079 42 T CA 0.105 62.216 62.100 0.018 0.000 0.982 42 T CB 0.296 69.160 68.868 -0.005 0.000 1.032 42 T HN 1.205 nan 8.240 nan 0.000 0.581 43 H N 3.414 122.454 119.070 -0.050 0.000 3.278 43 H HA 0.319 4.871 4.556 -0.006 0.000 0.326 43 H C -2.478 172.840 175.328 -0.016 0.000 1.113 43 H CA -1.423 54.588 56.048 -0.061 0.000 1.553 43 H CB 1.946 31.658 29.762 -0.084 0.000 1.997 43 H HN 0.314 nan 8.280 nan 0.000 0.456 44 P HA 0.166 nan 4.420 nan 0.000 0.271 44 P C -0.506 176.897 177.300 0.172 0.000 1.535 44 P CA 0.617 63.777 63.100 0.100 0.000 0.820 44 P CB -0.038 31.692 31.700 0.050 0.000 1.606 45 A N -1.130 121.874 122.820 0.307 0.000 2.051 45 A HA 0.492 4.813 4.320 0.003 0.000 0.234 45 A C 1.052 178.643 177.584 0.012 0.000 2.211 45 A CA 0.146 52.313 52.037 0.217 0.000 1.967 45 A CB -0.683 18.460 19.000 0.238 0.000 0.646 45 A HN 0.154 nan 8.150 nan 0.000 0.933 46 A N 0.741 123.530 122.820 -0.052 0.000 1.824 46 A HA 0.284 4.606 4.320 0.003 0.000 0.215 46 A C 2.401 179.886 177.584 -0.166 0.000 1.209 46 A CA 2.387 54.305 52.037 -0.198 0.000 0.614 46 A CB -1.350 17.606 19.000 -0.073 0.000 0.852 46 A HN 1.870 nan 8.150 nan 0.000 0.447 47 G N -0.593 108.159 108.800 -0.080 0.000 2.596 47 G HA2 -0.288 3.674 3.960 0.003 0.000 0.223 47 G HA3 -0.288 3.674 3.960 0.003 0.000 0.223 47 G C 1.765 176.631 174.900 -0.057 0.000 1.120 47 G CA 1.841 46.907 45.100 -0.056 0.000 0.752 47 G HN 0.545 nan 8.290 nan 0.000 0.596 48 S N 0.996 116.658 115.700 -0.064 0.000 2.362 48 S HA 0.185 4.656 4.470 0.003 0.000 0.221 48 S C 2.810 177.361 174.600 -0.082 0.000 1.032 48 S CA 1.038 59.205 58.200 -0.054 0.000 0.973 48 S CB -0.509 62.673 63.200 -0.030 0.000 0.849 48 S HN 0.645 nan 8.310 nan 0.000 0.465 49 A N 1.558 124.288 122.820 -0.149 0.000 1.859 49 A HA -0.206 4.115 4.320 0.003 0.000 0.217 49 A C 2.461 179.984 177.584 -0.101 0.000 1.198 49 A CA 1.884 53.815 52.037 -0.177 0.000 0.629 49 A CB -1.632 17.147 19.000 -0.369 0.000 0.830 49 A HN 0.603 nan 8.150 nan 0.000 0.446 50 c N -1.018 117.527 118.600 -0.092 0.000 2.349 50 c HA -0.155 4.416 4.570 0.003 0.000 0.274 50 c C 3.297 177.405 174.090 0.029 0.000 1.178 50 c CA 1.326 57.654 56.329 -0.001 0.000 1.769 50 c CB -1.676 40.821 42.510 -0.021 0.000 2.047 50 c HN 0.744 nan 8.230 nan 0.000 0.448 51 A N 0.212 123.027 122.820 -0.008 0.000 1.940 51 A HA -0.294 4.028 4.320 0.003 0.000 0.221 51 A C 1.882 179.453 177.584 -0.021 0.000 1.190 51 A CA 2.514 54.546 52.037 -0.008 0.000 0.647 51 A CB -0.736 18.250 19.000 -0.023 0.000 0.821 51 A HN 0.694 nan 8.150 nan 0.000 0.457 52 D N -0.239 120.133 120.400 -0.047 0.000 2.088 52 D HA -0.120 4.521 4.640 0.003 0.000 0.196 52 D C 2.022 178.272 176.300 -0.083 0.000 0.983 52 D CA 1.826 55.780 54.000 -0.077 0.000 0.846 52 D CB -0.401 40.330 40.800 -0.115 0.000 0.992 52 D HN 0.366 nan 8.370 nan 0.000 0.448 53 L N 1.574 122.752 121.223 -0.075 0.000 2.010 53 L HA -0.255 4.086 4.340 0.003 0.000 0.219 53 L C 2.683 179.482 176.870 -0.119 0.000 1.077 53 L CA 2.113 56.880 54.840 -0.121 0.000 0.773 53 L CB -1.106 40.939 42.059 -0.024 0.000 0.892 53 L HN -0.035 nan 8.230 nan 0.000 0.436 54 A N 0.137 122.998 122.820 0.068 0.000 1.881 54 A HA -0.314 4.008 4.320 0.003 0.000 0.219 54 A C 2.569 180.138 177.584 -0.025 0.000 1.215 54 A CA 3.062 55.167 52.037 0.114 0.000 0.648 54 A CB -1.382 17.701 19.000 0.138 0.000 0.832 54 A HN 0.487 nan 8.150 nan 0.000 0.455 55 A N -0.950 121.849 122.820 -0.035 0.000 1.873 55 A HA -0.195 4.127 4.320 0.003 0.000 0.219 55 A C 2.052 179.580 177.584 -0.094 0.000 1.269 55 A CA 2.653 54.657 52.037 -0.054 0.000 0.671 55 A CB -1.384 17.583 19.000 -0.054 0.000 0.842 55 A HN 0.834 nan 8.150 nan 0.000 0.460 56 V N 0.163 119.997 119.914 -0.134 0.000 3.444 56 V HA 0.230 4.352 4.120 0.003 0.000 0.271 56 V C 1.526 177.461 176.094 -0.265 0.000 1.188 56 V CA 0.540 62.737 62.300 -0.171 0.000 1.168 56 V CB -1.816 29.902 31.823 -0.175 0.000 0.810 56 V HN 1.320 nan 8.190 nan 0.000 0.500 57 G N 1.088 109.701 108.800 -0.312 0.000 2.352 57 G HA2 -0.022 3.940 3.960 0.003 0.000 0.283 57 G HA3 -0.022 3.940 3.960 0.003 0.000 0.283 57 G C 1.018 175.362 174.900 -0.927 0.000 0.946 57 G CA 0.323 45.088 45.100 -0.558 0.000 1.317 57 G HN 1.559 nan 8.290 nan 0.000 0.478 58 G N 0.180 108.273 108.800 -1.178 0.000 2.244 58 G HA2 -0.291 3.670 3.960 0.003 0.000 0.274 58 G HA3 -0.291 3.670 3.960 0.003 0.000 0.274 58 G C 0.361 174.904 174.900 -0.595 0.000 1.002 58 G CA 1.006 45.382 45.100 -1.207 0.000 0.740 58 G HN 1.302 nan 8.290 nan 0.000 0.516 59 D N 0.801 120.945 120.400 -0.428 0.000 2.485 59 D HA 0.383 5.025 4.640 0.003 0.000 0.229 59 D C 0.971 177.108 176.300 -0.271 0.000 1.101 59 D CA -0.682 53.144 54.000 -0.290 0.000 0.906 59 D CB -0.015 40.650 40.800 -0.224 0.000 1.019 59 D HN 0.039 nan 8.370 nan 0.000 0.516 60 L N 3.613 124.620 121.223 -0.361 0.000 2.456 60 L HA 0.200 4.542 4.340 0.003 0.000 0.272 60 L C 1.488 178.169 176.870 -0.315 0.000 1.189 60 L CA 0.645 55.170 54.840 -0.524 0.000 0.846 60 L CB 0.243 41.533 42.059 -1.281 0.000 1.111 60 L HN 0.680 nan 8.230 nan 0.000 0.475 61 N N 0.707 119.327 118.700 -0.133 0.000 2.944 61 N HA -0.124 4.617 4.740 0.003 0.000 0.156 61 N C 0.270 175.781 175.510 0.002 0.000 1.461 61 N CA 0.804 53.855 53.050 0.002 0.000 1.846 61 N CB -0.354 38.137 38.487 0.006 0.000 1.137 61 N HN 0.659 nan 8.380 nan 0.000 0.759 62 A N 0.938 123.733 122.820 -0.042 0.000 2.985 62 A HA 0.528 4.850 4.320 0.003 0.000 0.303 62 A C -0.583 176.991 177.584 -0.016 0.000 1.048 62 A CA -0.090 51.931 52.037 -0.026 0.000 1.016 62 A CB 0.233 19.197 19.000 -0.061 0.000 1.118 62 A HN 0.080 nan 8.150 nan 0.000 0.529 63 L N 2.332 123.580 121.223 0.043 0.000 2.313 63 L HA 0.323 4.664 4.340 0.003 0.000 0.273 63 L C 0.841 177.797 176.870 0.144 0.000 1.028 63 L CA 0.011 54.883 54.840 0.053 0.000 0.871 63 L CB 0.509 42.572 42.059 0.008 0.000 1.242 63 L HN 0.483 nan 8.230 nan 0.000 0.434 64 T N 0.984 115.577 114.554 0.065 0.000 2.777 64 T HA -0.076 4.276 4.350 0.003 0.000 0.273 64 T C 1.272 175.997 174.700 0.041 0.000 1.016 64 T CA 0.257 62.389 62.100 0.053 0.000 1.156 64 T CB 0.605 69.479 68.868 0.010 0.000 1.019 64 T HN 0.665 nan 8.240 nan 0.000 0.503 65 R N 2.673 123.167 120.500 -0.009 0.000 0.912 65 R HA 0.109 4.450 4.340 0.003 0.000 0.066 65 R C 2.109 178.313 176.300 -0.159 0.000 0.470 65 R CA 1.387 57.321 56.100 -0.276 0.000 2.088 65 R CB -0.916 29.161 30.300 -0.372 0.000 0.483 65 R HN 0.813 nan 8.270 nan 0.000 0.789 66 G N -2.137 106.584 108.800 -0.132 0.000 2.850 66 G HA2 0.046 4.007 3.960 0.003 0.000 0.207 66 G HA3 0.046 4.007 3.960 0.003 0.000 0.207 66 G C 0.157 175.031 174.900 -0.044 0.000 1.174 66 G CA 0.677 45.730 45.100 -0.079 0.000 0.844 66 G HN 0.548 nan 8.290 nan 0.000 0.635 67 E N -0.373 119.807 120.200 -0.034 0.000 4.141 67 E HA -0.162 4.190 4.350 0.003 0.000 0.158 67 E C 0.139 176.731 176.600 -0.014 0.000 1.031 67 E CA 1.899 58.288 56.400 -0.018 0.000 2.664 67 E CB -1.470 28.221 29.700 -0.015 0.000 1.592 67 E HN 0.409 nan 8.360 nan 0.000 0.585 68 D N -0.153 120.237 120.400 -0.016 0.000 2.720 68 D HA 0.314 4.955 4.640 0.003 0.000 0.285 68 D C -0.793 175.499 176.300 -0.013 0.000 1.359 68 D CA 0.359 54.352 54.000 -0.011 0.000 0.818 68 D CB 1.169 41.964 40.800 -0.009 0.000 1.108 68 D HN 0.062 nan 8.370 nan 0.000 0.474 69 V N -0.526 119.378 119.914 -0.017 0.000 2.588 69 V HA 0.923 5.044 4.120 0.003 0.000 0.304 69 V C -0.110 175.976 176.094 -0.013 0.000 1.042 69 V CA -0.483 61.807 62.300 -0.016 0.000 0.877 69 V CB 1.691 33.501 31.823 -0.022 0.000 0.996 69 V HN 0.085 nan 8.190 nan 0.000 0.425 70 G N 4.354 113.150 108.800 -0.007 0.000 2.420 70 G HA2 0.630 4.592 3.960 0.003 0.000 0.331 70 G HA3 0.630 4.592 3.960 0.003 0.000 0.331 70 G C -0.751 174.150 174.900 0.001 0.000 1.168 70 G CA -0.523 44.577 45.100 -0.001 0.000 0.936 70 G HN 1.023 nan 8.290 nan 0.000 0.479 71 c N 0.550 119.155 118.600 0.008 0.000 2.630 71 c HA 0.692 5.263 4.570 0.003 0.000 0.346 71 c C -2.069 172.031 174.090 0.017 0.000 1.245 71 c CA -1.041 55.294 56.329 0.011 0.000 1.804 71 c CB 1.631 44.151 42.510 0.017 0.000 2.279 71 c HN 0.568 nan 8.230 nan 0.000 0.498 72 P HA 0.171 nan 4.420 nan 0.000 0.276 72 P C -0.411 176.910 177.300 0.034 0.000 1.230 72 P CA -0.041 63.072 63.100 0.020 0.000 0.776 72 P CB 0.339 32.048 31.700 0.014 0.000 0.888 73 K N 2.159 122.580 120.400 0.035 0.000 3.216 73 K HA 0.154 4.476 4.320 0.003 0.000 0.277 73 K C 0.177 176.816 176.600 0.065 0.000 1.246 73 K CA -0.145 56.172 56.287 0.050 0.000 1.227 73 K CB -0.726 31.799 32.500 0.040 0.000 1.487 73 K HN 0.333 nan 8.250 nan 0.000 0.341 74 V N -1.677 118.278 119.914 0.069 0.000 2.539 74 V HA 0.327 4.448 4.120 0.003 0.000 0.292 74 V C -0.539 175.640 176.094 0.142 0.000 1.045 74 V CA -1.039 61.312 62.300 0.086 0.000 0.945 74 V CB 1.086 32.936 31.823 0.044 0.000 0.993 74 V HN 0.333 nan 8.190 nan 0.000 0.464 75 Y N 3.190 123.495 120.300 0.009 0.000 2.593 75 Y HA 0.618 5.170 4.550 0.004 0.000 0.331 75 Y C -0.434 175.469 175.900 0.005 0.000 0.986 75 Y CA -0.807 57.299 58.100 0.010 0.000 1.262 75 Y CB 0.824 39.289 38.460 0.008 0.000 1.098 75 Y HN 0.890 nan 8.280 nan 0.000 0.506 76 D N 8.560 128.769 120.400 -0.318 0.000 2.400 76 D HA 0.277 4.918 4.640 0.003 0.000 0.272 76 D C -2.888 173.202 176.300 -0.350 0.000 1.220 76 D CA -2.032 51.776 54.000 -0.320 0.000 0.897 76 D CB 1.326 42.037 40.800 -0.148 0.000 1.134 76 D HN 0.232 nan 8.370 nan 0.000 0.507 77 P HA 0.028 nan 4.420 nan 0.000 0.265 77 P C -0.373 176.822 177.300 -0.175 0.000 1.193 77 P CA -0.255 62.629 63.100 -0.360 0.000 0.765 77 P CB 1.351 32.807 31.700 -0.406 0.000 0.823 78 V N 4.882 124.752 119.914 -0.073 0.000 2.656 78 V HA 0.430 4.552 4.120 0.003 0.000 0.307 78 V C -0.253 175.836 176.094 -0.009 0.000 1.051 78 V CA -0.989 61.284 62.300 -0.044 0.000 0.893 78 V CB 2.113 33.910 31.823 -0.044 0.000 0.999 78 V HN 0.421 nan 8.190 nan 0.000 0.426 79 L N 6.236 127.428 121.223 -0.052 0.000 2.313 79 L HA 0.725 5.067 4.340 0.003 0.000 0.283 79 L C -1.101 175.730 176.870 -0.066 0.000 1.013 79 L CA -0.558 54.239 54.840 -0.072 0.000 0.816 79 L CB 1.575 43.579 42.059 -0.090 0.000 1.236 79 L HN 0.667 nan 8.230 nan 0.000 0.419 80 L N 5.202 126.380 121.223 -0.076 0.000 2.287 80 L HA 0.664 5.005 4.340 0.003 0.000 0.287 80 L C -0.215 176.606 176.870 -0.083 0.000 1.022 80 L CA 0.265 55.068 54.840 -0.062 0.000 0.814 80 L CB 1.641 43.681 42.059 -0.031 0.000 1.217 80 L HN 0.766 nan 8.230 nan 0.000 0.420 81 T N 2.452 117.017 114.554 0.018 0.000 2.855 81 T HA 0.837 5.189 4.350 0.003 0.000 0.281 81 T C -0.733 174.066 174.700 0.166 0.000 1.007 81 T CA -0.681 61.446 62.100 0.045 0.000 1.009 81 T CB 1.602 70.489 68.868 0.031 0.000 0.983 81 T HN 0.448 nan 8.240 nan 0.000 0.455 82 V N 2.878 122.922 119.914 0.216 0.000 2.623 82 V HA 0.554 4.676 4.120 0.003 0.000 0.304 82 V C -1.219 174.992 176.094 0.194 0.000 1.054 82 V CA -0.836 61.620 62.300 0.259 0.000 0.882 82 V CB 1.924 33.975 31.823 0.379 0.000 1.002 82 V HN 1.046 nan 8.190 nan 0.000 0.424 83 D N 2.966 123.453 120.400 0.146 0.000 2.896 83 D HA 0.749 5.391 4.640 0.003 0.000 0.241 83 D C 0.191 176.549 176.300 0.097 0.000 1.188 83 D CA 0.036 54.103 54.000 0.112 0.000 0.879 83 D CB 2.950 43.800 40.800 0.085 0.000 1.553 83 D HN 0.920 nan 8.370 nan 0.000 0.515 84 G N 0.036 108.891 108.800 0.092 0.000 2.441 84 G HA2 0.355 4.317 3.960 0.003 0.000 0.222 84 G HA3 0.355 4.317 3.960 0.003 0.000 0.222 84 G C -1.484 173.466 174.900 0.083 0.000 1.254 84 G CA -0.023 45.124 45.100 0.077 0.000 0.959 84 G HN 0.689 nan 8.290 nan 0.000 0.474 85 V N -3.998 115.961 119.914 0.074 0.000 3.007 85 V HA 0.929 5.051 4.120 0.003 0.000 0.311 85 V C -1.500 174.653 176.094 0.098 0.000 1.120 85 V CA -1.007 61.337 62.300 0.073 0.000 0.980 85 V CB 2.219 34.054 31.823 0.021 0.000 1.033 85 V HN 1.362 nan 8.190 nan 0.000 0.429 86 W N 3.257 124.538 121.300 -0.032 0.000 3.036 86 W HA 0.593 5.256 4.660 0.005 0.000 0.337 86 W C -0.085 176.400 176.519 -0.058 0.000 1.055 86 W CA -0.168 57.150 57.345 -0.046 0.000 1.248 86 W CB 1.875 31.312 29.460 -0.039 0.000 1.335 86 W HN 0.884 nan 8.180 nan 0.000 0.446 87 Q N 3.756 123.306 119.800 -0.417 0.000 2.460 87 Q HA -0.155 4.187 4.340 0.003 0.000 0.311 87 Q C 0.870 176.822 176.000 -0.081 0.000 1.396 87 Q CA 1.612 57.286 55.803 -0.215 0.000 0.838 87 Q CB -1.393 27.477 28.738 0.220 0.000 1.140 87 Q HN 1.378 nan 8.270 nan 0.000 0.415 88 G N 0.719 109.419 108.800 -0.167 0.000 2.449 88 G HA2 -0.359 3.603 3.960 0.003 0.000 0.304 88 G HA3 -0.359 3.603 3.960 0.003 0.000 0.304 88 G C 0.081 174.988 174.900 0.011 0.000 0.962 88 G CA 1.265 46.315 45.100 -0.084 0.000 0.943 88 G HN 0.550 nan 8.290 nan 0.000 0.514 89 K N -0.177 120.263 120.400 0.067 0.000 2.244 89 K HA 0.566 4.887 4.320 0.003 0.000 0.260 89 K C 0.979 177.642 176.600 0.104 0.000 0.951 89 K CA -1.076 55.271 56.287 0.100 0.000 0.826 89 K CB 0.926 33.511 32.500 0.142 0.000 1.108 89 K HN 0.213 nan 8.250 nan 0.000 0.433 90 R N 1.582 122.129 120.500 0.079 0.000 2.774 90 R HA 0.325 4.667 4.340 0.003 0.000 0.269 90 R C -0.628 175.726 176.300 0.091 0.000 1.068 90 R CA -0.392 55.753 56.100 0.076 0.000 1.180 90 R CB 0.804 31.140 30.300 0.060 0.000 1.077 90 R HN 0.360 nan 8.270 nan 0.000 0.513 91 V N 0.088 120.059 119.914 0.094 0.000 3.048 91 V HA 0.264 4.386 4.120 0.003 0.000 0.303 91 V C -0.796 175.365 176.094 0.111 0.000 1.214 91 V CA -0.649 61.716 62.300 0.108 0.000 0.984 91 V CB 2.252 34.151 31.823 0.126 0.000 1.054 91 V HN 0.984 nan 8.190 nan 0.000 0.430 92 S N 2.182 117.961 115.700 0.131 0.000 2.645 92 S HA 0.271 4.742 4.470 0.003 0.000 0.168 92 S C -1.110 173.583 174.600 0.154 0.000 0.988 92 S CA -0.469 57.802 58.200 0.119 0.000 1.132 92 S CB -0.167 63.079 63.200 0.078 0.000 1.691 92 S HN 0.940 nan 8.310 nan 0.000 0.457 93 Y N 1.963 122.290 120.300 0.045 0.000 2.376 93 Y HA 0.751 5.302 4.550 0.001 0.000 0.325 93 Y C -0.202 175.715 175.900 0.029 0.000 1.199 93 Y CA -0.370 57.752 58.100 0.036 0.000 1.206 93 Y CB 1.092 39.585 38.460 0.056 0.000 1.229 93 Y HN 0.607 nan 8.280 nan 0.000 0.480 94 E N 6.533 126.345 120.200 -0.648 0.000 2.347 94 E HA 0.362 4.714 4.350 0.003 0.000 0.285 94 E C -1.992 174.132 176.600 -0.794 0.000 0.925 94 E CA -0.868 55.193 56.400 -0.565 0.000 0.779 94 E CB 1.743 31.292 29.700 -0.252 0.000 1.233 94 E HN 0.898 nan 8.360 nan 0.000 0.414 95 R N 2.306 122.394 120.500 -0.686 0.000 2.739 95 R HA 0.518 4.860 4.340 0.003 0.000 0.271 95 R C -1.421 174.539 176.300 -0.567 0.000 1.010 95 R CA -0.638 55.053 56.100 -0.682 0.000 0.897 95 R CB 2.194 31.982 30.300 -0.853 0.000 1.236 95 R HN 0.382 nan 8.270 nan 0.000 0.466 96 V N 0.248 119.813 119.914 -0.583 0.000 2.444 96 V HA 0.634 4.756 4.120 0.003 0.000 0.294 96 V C -1.110 174.717 176.094 -0.446 0.000 1.022 96 V CA -0.773 61.304 62.300 -0.372 0.000 0.850 96 V CB 1.037 32.748 31.823 -0.187 0.000 0.992 96 V HN 0.487 nan 8.190 nan 0.000 0.426 97 F N 3.022 122.934 119.950 -0.063 0.000 2.443 97 F HA 0.573 5.102 4.527 0.003 0.000 0.335 97 F C 1.788 177.587 175.800 -0.001 0.000 1.104 97 F CA -0.329 57.670 58.000 -0.002 0.000 1.013 97 F CB 2.015 41.026 39.000 0.018 0.000 1.136 97 F HN 0.697 nan 8.300 nan 0.000 0.470 98 S N 1.131 116.974 115.700 0.238 0.000 2.423 98 S HA -0.205 4.267 4.470 0.003 0.000 0.238 98 S C 0.367 175.022 174.600 0.092 0.000 1.028 98 S CA 1.605 59.949 58.200 0.241 0.000 1.000 98 S CB -0.970 62.412 63.200 0.304 0.000 0.797 98 S HN 0.857 nan 8.310 nan 0.000 0.487 99 N N -0.601 118.159 118.700 0.099 0.000 3.277 99 N HA 0.268 5.009 4.740 0.003 0.000 0.278 99 N C -0.127 175.389 175.510 0.010 0.000 1.544 99 N CA -0.636 52.424 53.050 0.016 0.000 0.869 99 N CB 0.534 39.032 38.487 0.020 0.000 1.584 99 N HN 0.024 nan 8.380 nan 0.000 0.564 100 E N -1.003 119.173 120.200 -0.040 0.000 2.435 100 E HA 0.003 4.355 4.350 0.003 0.000 0.195 100 E C 0.910 177.456 176.600 -0.091 0.000 1.029 100 E CA 0.348 56.696 56.400 -0.087 0.000 0.865 100 E CB 0.033 29.673 29.700 -0.100 0.000 0.833 100 E HN 0.569 nan 8.360 nan 0.000 0.510 101 c N 0.848 119.420 118.600 -0.047 0.000 2.475 101 c HA -0.004 4.567 4.570 0.003 0.000 0.279 101 c C 2.321 176.387 174.090 -0.041 0.000 1.322 101 c CA 0.414 56.720 56.329 -0.039 0.000 1.734 101 c CB -0.546 41.954 42.510 -0.015 0.000 2.005 101 c HN 0.408 nan 8.230 nan 0.000 0.495 102 E N 0.680 120.876 120.200 -0.007 0.000 2.035 102 E HA -0.303 4.049 4.350 0.003 0.000 0.204 102 E C 2.071 178.637 176.600 -0.056 0.000 1.025 102 E CA 1.937 58.365 56.400 0.046 0.000 0.835 102 E CB -0.927 28.893 29.700 0.200 0.000 0.764 102 E HN 0.777 nan 8.360 nan 0.000 0.457 103 M N 0.707 120.094 119.600 -0.354 0.000 2.106 103 M HA -0.240 4.242 4.480 0.003 0.000 0.259 103 M C 1.594 177.730 176.300 -0.273 0.000 1.068 103 M CA 1.817 56.540 55.300 -0.961 0.000 1.100 103 M CB -0.218 31.688 32.600 -1.157 0.000 1.351 103 M HN 0.080 nan 8.290 nan 0.000 0.404 104 N N -0.156 118.457 118.700 -0.146 0.000 2.309 104 N HA -0.037 4.705 4.740 0.003 0.000 0.182 104 N C 1.261 176.775 175.510 0.007 0.000 1.018 104 N CA 0.850 53.891 53.050 -0.015 0.000 0.876 104 N CB -0.124 38.345 38.487 -0.030 0.000 0.972 104 N HN 0.417 nan 8.380 nan 0.000 0.434 105 A N -0.144 122.653 122.820 -0.038 0.000 2.251 105 A HA 0.001 4.323 4.320 0.003 0.000 0.209 105 A C 1.396 178.900 177.584 -0.133 0.000 1.187 105 A CA 0.253 52.246 52.037 -0.073 0.000 0.823 105 A CB -0.257 18.686 19.000 -0.095 0.000 0.846 105 A HN 0.303 nan 8.150 nan 0.000 0.486 106 H N -0.156 118.941 119.070 0.045 0.000 2.276 106 H HA -0.032 4.525 4.556 0.002 0.000 0.307 106 H C 2.202 177.550 175.328 0.033 0.000 1.061 106 H CA 1.996 58.119 56.048 0.125 0.000 1.336 106 H CB -0.266 29.691 29.762 0.326 0.000 1.396 106 H HN 0.447 nan 8.280 nan 0.000 0.503 107 G N -1.303 107.518 108.800 0.034 0.000 2.618 107 G HA2 0.057 4.019 3.960 0.003 0.000 0.222 107 G HA3 0.057 4.019 3.960 0.003 0.000 0.222 107 G C 1.358 176.216 174.900 -0.071 0.000 1.520 107 G CA 1.554 46.574 45.100 -0.133 0.000 0.930 107 G HN 0.557 nan 8.290 nan 0.000 0.547 108 S N -3.037 112.616 115.700 -0.078 0.000 4.199 108 S HA 0.018 4.489 4.470 0.003 0.000 0.180 108 S C 1.360 175.956 174.600 -0.005 0.000 1.034 108 S CA 1.166 59.346 58.200 -0.035 0.000 1.276 108 S CB -0.478 62.698 63.200 -0.040 0.000 1.471 108 S HN 0.974 nan 8.310 nan 0.000 0.439 109 S N 0.782 116.468 115.700 -0.023 0.000 2.661 109 S HA 0.371 4.843 4.470 0.003 0.000 0.275 109 S C 1.312 175.977 174.600 0.109 0.000 1.075 109 S CA 0.589 58.822 58.200 0.055 0.000 1.251 109 S CB 0.284 63.504 63.200 0.032 0.000 1.167 109 S HN 0.388 nan 8.310 nan 0.000 0.648 110 V N 1.534 121.405 119.914 -0.071 0.000 2.252 110 V HA -0.077 4.045 4.120 0.003 0.000 0.249 110 V C 0.597 176.933 176.094 0.403 0.000 1.056 110 V CA 1.514 63.785 62.300 -0.048 0.000 1.022 110 V CB -0.902 30.628 31.823 -0.489 0.000 0.641 110 V HN 0.621 nan 8.190 nan 0.000 0.445 111 F N 0.474 120.588 119.950 0.272 0.000 2.309 111 F HA 0.747 5.273 4.527 -0.000 0.000 0.366 111 F C 0.412 176.310 175.800 0.163 0.000 1.104 111 F CA -1.334 56.814 58.000 0.246 0.000 1.179 111 F CB -0.042 39.019 39.000 0.102 0.000 1.437 111 F HN 0.016 nan 8.300 nan 0.000 0.528 112 A N 3.200 126.234 122.820 0.356 0.000 2.579 112 A HA 0.588 4.910 4.320 0.003 0.000 0.254 112 A C -0.773 176.971 177.584 0.266 0.000 0.873 112 A CA -0.258 51.925 52.037 0.244 0.000 1.106 112 A CB -0.034 19.110 19.000 0.239 0.000 1.222 112 A HN 0.599 nan 8.150 nan 0.000 0.470 113 F N 0.000 119.984 119.950 0.057 0.000 2.286 113 F HA 0.000 4.536 4.527 0.014 0.000 0.279 113 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 113 F CB 0.000 38.916 39.000 -0.140 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574