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 3iyd_1_E DATA FIRST_RESID 2 DATA SEQUENCE ARVTVQDAVE KIGNRFDLVL VAARRARQMQ VGGKDPLVPE ENDKTTVIAL DATA SEQUENCE REIEEGLINN QILDVRERQE QQEQEAAELQ AVTAIAEGRR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 R N -0.729 119.766 120.500 -0.009 0.000 2.939 3 R HA 0.686 5.027 4.340 0.001 0.000 0.254 3 R C -1.263 175.032 176.300 -0.008 0.000 1.123 3 R CA -0.776 55.318 56.100 -0.009 0.000 1.020 3 R CB 1.794 32.087 30.300 -0.011 0.000 1.206 3 R HN 0.368 nan 8.270 nan 0.000 0.491 4 V N 1.032 120.941 119.914 -0.008 0.000 2.546 4 V HA 0.048 4.168 4.120 0.001 0.000 0.284 4 V C 0.758 176.848 176.094 -0.008 0.000 1.050 4 V CA -0.030 62.266 62.300 -0.007 0.000 0.981 4 V CB 1.389 33.208 31.823 -0.006 0.000 0.990 4 V HN 0.986 nan 8.190 nan 0.000 0.474 5 T N 3.113 117.662 114.554 -0.007 0.000 3.290 5 T HA -0.165 4.186 4.350 0.001 0.000 0.422 5 T C 0.513 175.208 174.700 -0.009 0.000 0.771 5 T CA 1.438 63.533 62.100 -0.007 0.000 2.100 5 T CB -0.548 68.316 68.868 -0.006 0.000 1.676 5 T HN 0.964 nan 8.240 nan 0.000 0.613 6 V N 1.804 121.711 119.914 -0.011 0.000 3.090 6 V HA 0.267 4.388 4.120 0.001 0.000 0.237 6 V C 1.875 177.959 176.094 -0.015 0.000 1.209 6 V CA 1.438 63.729 62.300 -0.015 0.000 1.209 6 V CB 0.417 32.229 31.823 -0.017 0.000 0.971 6 V HN 0.615 nan 8.190 nan 0.000 0.477 7 Q N 0.190 119.983 119.800 -0.013 0.000 2.432 7 Q HA 0.003 4.344 4.340 0.001 0.000 0.205 7 Q C 1.478 177.473 176.000 -0.008 0.000 0.945 7 Q CA 1.309 57.105 55.803 -0.011 0.000 0.924 7 Q CB -0.095 28.637 28.738 -0.010 0.000 1.016 7 Q HN 0.687 nan 8.270 nan 0.000 0.503 8 D N -0.377 120.018 120.400 -0.007 0.000 2.289 8 D HA 0.044 4.684 4.640 0.001 0.000 0.207 8 D C 1.341 177.638 176.300 -0.004 0.000 0.966 8 D CA 0.776 54.773 54.000 -0.005 0.000 0.868 8 D CB 0.202 40.999 40.800 -0.004 0.000 0.943 8 D HN 0.205 nan 8.370 nan 0.000 0.514 9 A N -0.085 122.731 122.820 -0.006 0.000 2.081 9 A HA 0.066 4.386 4.320 0.001 0.000 0.214 9 A C 2.103 179.685 177.584 -0.005 0.000 1.158 9 A CA 1.105 53.138 52.037 -0.006 0.000 0.724 9 A CB -0.234 18.761 19.000 -0.009 0.000 0.826 9 A HN 0.235 nan 8.150 nan 0.000 0.463 10 V N -1.770 118.140 119.914 -0.007 0.000 3.506 10 V HA 0.026 4.147 4.120 0.001 0.000 0.263 10 V C 1.582 177.677 176.094 0.002 0.000 1.203 10 V CA 1.354 63.651 62.300 -0.005 0.000 1.133 10 V CB -0.550 31.265 31.823 -0.014 0.000 0.802 10 V HN 0.725 nan 8.190 nan 0.000 0.459 11 E N 1.001 121.201 120.200 0.001 0.000 2.307 11 E HA -0.028 4.322 4.350 0.001 0.000 0.195 11 E C 1.942 178.545 176.600 0.005 0.000 0.975 11 E CA 0.296 56.698 56.400 0.003 0.000 0.878 11 E CB -0.165 29.536 29.700 0.001 0.000 0.845 11 E HN 0.433 nan 8.360 nan 0.000 0.488 12 K N 1.396 121.798 120.400 0.004 0.000 2.097 12 K HA 0.095 4.416 4.320 0.001 0.000 0.205 12 K C 0.673 177.277 176.600 0.007 0.000 1.050 12 K CA 0.690 56.980 56.287 0.004 0.000 0.938 12 K CB 0.004 32.505 32.500 0.003 0.000 0.718 12 K HN 0.311 nan 8.250 nan 0.000 0.442 13 I N -0.767 119.809 120.570 0.009 0.000 2.603 13 I HA 0.355 4.526 4.170 0.001 0.000 0.300 13 I C 0.049 176.177 176.117 0.018 0.000 1.017 13 I CA -0.961 60.347 61.300 0.013 0.000 1.098 13 I CB 2.026 40.035 38.000 0.015 0.000 1.279 13 I HN 0.159 nan 8.210 nan 0.000 0.437 14 G N 4.681 113.493 108.800 0.020 0.000 3.471 14 G HA2 0.213 4.174 3.960 0.001 0.000 0.254 14 G HA3 0.213 4.174 3.960 0.001 0.000 0.254 14 G C -0.639 174.282 174.900 0.036 0.000 1.199 14 G CA -0.091 45.024 45.100 0.024 0.000 1.683 14 G HN 0.742 nan 8.290 nan 0.000 0.625 15 N N -1.942 116.784 118.700 0.043 0.000 3.171 15 N HA 0.194 4.934 4.740 0.001 0.000 0.239 15 N C 0.023 175.575 175.510 0.070 0.000 1.275 15 N CA -1.053 52.040 53.050 0.072 0.000 0.920 15 N CB 1.153 39.687 38.487 0.077 0.000 1.554 15 N HN -0.009 nan 8.380 nan 0.000 0.504 16 R N -0.286 120.279 120.500 0.108 0.000 2.194 16 R HA 0.381 4.721 4.340 0.001 0.000 0.194 16 R C 0.503 176.796 176.300 -0.012 0.000 0.985 16 R CA 0.029 56.142 56.100 0.021 0.000 1.104 16 R CB -0.124 30.153 30.300 -0.038 0.000 1.092 16 R HN 0.437 nan 8.270 nan 0.000 0.555 17 F N 1.629 121.579 119.950 -0.000 0.000 2.333 17 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 17 F C 1.922 177.722 175.800 -0.000 0.000 1.083 17 F CA 1.349 59.349 58.000 -0.000 0.000 1.395 17 F CB -0.048 38.952 39.000 -0.000 0.000 1.056 17 F HN 0.210 nan 8.300 nan 0.000 0.529 18 D N 0.274 120.771 120.400 0.160 0.000 2.103 18 D HA -0.148 4.493 4.640 0.001 0.000 0.199 18 D C 2.286 178.615 176.300 0.048 0.000 0.978 18 D CA 0.728 54.782 54.000 0.090 0.000 0.829 18 D CB -0.236 40.605 40.800 0.069 0.000 0.981 18 D HN 0.115 nan 8.370 nan 0.000 0.464 19 L N 0.546 121.785 121.223 0.027 0.000 2.187 19 L HA -0.130 4.210 4.340 0.001 0.000 0.213 19 L C 1.953 178.819 176.870 -0.006 0.000 1.100 19 L CA 0.976 55.818 54.840 0.004 0.000 0.765 19 L CB -0.626 41.427 42.059 -0.011 0.000 0.904 19 L HN 0.017 nan 8.230 nan 0.000 0.437 20 V N 0.563 120.470 119.914 -0.011 0.000 2.214 20 V HA -0.356 3.764 4.120 0.001 0.000 0.245 20 V C 2.664 178.759 176.094 0.002 0.000 1.047 20 V CA 2.144 64.434 62.300 -0.018 0.000 0.998 20 V CB -0.610 31.200 31.823 -0.022 0.000 0.633 20 V HN 0.404 nan 8.190 nan 0.000 0.446 21 L N -0.224 121.011 121.223 0.021 0.000 2.265 21 L HA -0.132 4.209 4.340 0.001 0.000 0.215 21 L C 2.413 179.291 176.870 0.014 0.000 1.117 21 L CA 0.707 55.559 54.840 0.021 0.000 0.782 21 L CB -0.621 41.456 42.059 0.031 0.000 0.914 21 L HN 0.233 nan 8.230 nan 0.000 0.441 22 V N 0.184 120.105 119.914 0.013 0.000 2.392 22 V HA -0.243 3.878 4.120 0.001 0.000 0.249 22 V C 1.817 177.913 176.094 0.004 0.000 1.059 22 V CA 1.884 64.190 62.300 0.009 0.000 1.051 22 V CB -0.608 31.220 31.823 0.008 0.000 0.658 22 V HN 0.524 nan 8.190 nan 0.000 0.455 23 A N -2.115 120.706 122.820 0.000 0.000 2.676 23 A HA 0.792 5.113 4.320 0.001 0.000 0.297 23 A C 1.062 178.644 177.584 -0.003 0.000 1.132 23 A CA 0.651 52.687 52.037 -0.003 0.000 0.972 23 A CB 0.262 19.258 19.000 -0.007 0.000 1.197 23 A HN 0.407 nan 8.150 nan 0.000 0.524 24 A N 0.792 123.612 122.820 0.001 0.000 2.007 24 A HA 0.232 4.552 4.320 0.001 0.000 0.200 24 A C 1.812 179.398 177.584 0.004 0.000 2.019 24 A CA 0.519 52.556 52.037 0.001 0.000 1.002 24 A CB -0.283 18.719 19.000 0.003 0.000 1.213 24 A HN 0.425 nan 8.150 nan 0.000 0.635 25 R N -0.485 120.019 120.500 0.007 0.000 2.328 25 R HA 0.066 4.406 4.340 0.001 0.000 0.207 25 R C 1.755 178.059 176.300 0.005 0.000 1.056 25 R CA 1.210 57.314 56.100 0.007 0.000 1.016 25 R CB -0.128 30.178 30.300 0.010 0.000 0.872 25 R HN 0.300 nan 8.270 nan 0.000 0.471 26 R N 0.871 121.374 120.500 0.004 0.000 2.167 26 R HA 0.191 4.532 4.340 0.001 0.000 0.201 26 R C 1.929 178.230 176.300 0.002 0.000 1.024 26 R CA 1.112 57.214 56.100 0.003 0.000 1.053 26 R CB -0.183 30.119 30.300 0.003 0.000 0.987 26 R HN 0.266 nan 8.270 nan 0.000 0.493 27 A N 2.484 125.305 122.820 0.001 0.000 1.858 27 A HA -0.199 4.121 4.320 0.001 0.000 0.216 27 A C 2.139 179.723 177.584 -0.000 0.000 1.190 27 A CA 1.709 53.746 52.037 -0.000 0.000 0.617 27 A CB -0.545 18.454 19.000 -0.002 0.000 0.827 27 A HN 0.485 nan 8.150 nan 0.000 0.443 28 R N -0.270 120.230 120.500 0.000 0.000 2.193 28 R HA -0.116 4.225 4.340 0.001 0.000 0.229 28 R C 2.013 178.314 176.300 0.001 0.000 1.110 28 R CA 1.591 57.691 56.100 0.001 0.000 0.988 28 R CB -0.449 29.852 30.300 0.001 0.000 0.871 28 R HN 0.665 nan 8.270 nan 0.000 0.458 29 Q N 0.754 120.555 119.800 0.002 0.000 2.269 29 Q HA -0.020 4.320 4.340 0.001 0.000 0.201 29 Q C 2.106 178.107 176.000 0.001 0.000 0.946 29 Q CA 0.792 56.596 55.803 0.002 0.000 0.877 29 Q CB 0.087 28.826 28.738 0.003 0.000 0.963 29 Q HN 0.489 nan 8.270 nan 0.000 0.472 30 M N -0.095 119.506 119.600 0.001 0.000 2.229 30 M HA -0.191 4.289 4.480 0.001 0.000 0.264 30 M C 1.571 177.871 176.300 0.000 0.000 1.063 30 M CA 1.521 56.822 55.300 0.001 0.000 1.114 30 M CB 0.214 32.814 32.600 0.000 0.000 1.387 30 M HN 0.219 nan 8.290 nan 0.000 0.420 31 Q N -0.456 119.345 119.800 0.000 0.000 2.137 31 Q HA -0.083 4.257 4.340 0.001 0.000 0.198 31 Q C 1.930 177.930 176.000 0.000 0.000 0.960 31 Q CA 1.664 57.467 55.803 0.000 0.000 0.847 31 Q CB -0.125 28.613 28.738 -0.000 0.000 0.915 31 Q HN 0.650 nan 8.270 nan 0.000 0.448 32 V N -2.861 117.053 119.914 0.001 0.000 3.380 32 V HA 0.142 4.262 4.120 0.001 0.000 0.268 32 V C 1.419 177.514 176.094 0.001 0.000 1.168 32 V CA 1.524 63.825 62.300 0.001 0.000 1.156 32 V CB -0.355 31.469 31.823 0.001 0.000 0.785 32 V HN 0.273 nan 8.190 nan 0.000 0.487 33 G N -1.469 107.332 108.800 0.001 0.000 3.192 33 G HA2 0.527 4.488 3.960 0.001 0.000 0.239 33 G HA3 0.527 4.488 3.960 0.001 0.000 0.239 33 G C 0.887 175.788 174.900 0.001 0.000 1.084 33 G CA 0.471 45.572 45.100 0.001 0.000 0.784 33 G HN 1.217 nan 8.290 nan 0.000 0.540 34 G N 0.686 109.487 108.800 0.000 0.000 3.076 34 G HA2 -0.234 3.726 3.960 0.001 0.000 0.256 34 G HA3 -0.234 3.726 3.960 0.001 0.000 0.256 34 G C 0.598 175.498 174.900 0.000 0.000 1.589 34 G CA 0.787 45.888 45.100 0.000 0.000 1.044 34 G HN 0.754 nan 8.290 nan 0.000 0.563 35 K N 0.008 120.408 120.400 0.000 0.000 2.398 35 K HA 0.036 4.357 4.320 0.001 0.000 0.176 35 K C 1.463 178.063 176.600 0.000 0.000 1.870 35 K CA 1.190 57.477 56.287 0.000 0.000 1.038 35 K CB -0.059 32.441 32.500 -0.000 0.000 1.717 35 K HN 0.438 nan 8.250 nan 0.000 0.546 36 D N 0.935 121.335 120.400 0.000 0.000 2.178 36 D HA -0.083 4.557 4.640 0.001 0.000 0.202 36 D C -1.077 175.223 176.300 0.000 0.000 0.974 36 D CA 0.725 54.725 54.000 0.000 0.000 0.841 36 D CB -1.237 39.563 40.800 0.000 0.000 0.953 36 D HN 0.188 nan 8.370 nan 0.000 0.478 37 P HA -0.057 nan 4.420 nan 0.000 0.219 37 P C 0.819 178.119 177.300 0.001 0.000 1.146 37 P CA 0.318 63.418 63.100 0.001 0.000 0.808 37 P CB -0.029 31.672 31.700 0.001 0.000 0.779 38 L N 1.609 122.832 121.223 0.001 0.000 2.536 38 L HA 0.018 4.359 4.340 0.001 0.000 0.282 38 L C 1.325 178.195 176.870 0.000 0.000 1.147 38 L CA 0.523 55.363 54.840 0.000 0.000 0.936 38 L CB 0.056 42.115 42.059 0.000 0.000 1.279 38 L HN -0.104 nan 8.230 nan 0.000 0.461 39 V N 3.343 123.258 119.914 0.001 0.000 2.788 39 V HA 0.163 4.283 4.120 0.001 0.000 0.251 39 V C -1.046 175.048 176.094 0.000 0.000 1.068 39 V CA -0.401 61.899 62.300 0.000 0.000 1.090 39 V CB -1.677 30.146 31.823 0.001 0.000 0.710 39 V HN 0.565 nan 8.190 nan 0.000 0.467 40 P HA 0.185 nan 4.420 nan 0.000 0.269 40 P C 0.067 177.367 177.300 -0.000 0.000 1.217 40 P CA 0.073 63.173 63.100 0.000 0.000 0.783 40 P CB 0.269 31.969 31.700 0.000 0.000 0.898 41 E N 0.468 120.668 120.200 -0.000 0.000 2.435 41 E HA -0.009 4.342 4.350 0.001 0.000 0.256 41 E C 0.671 177.270 176.600 -0.000 0.000 1.245 41 E CA 0.310 56.710 56.400 -0.000 0.000 0.989 41 E CB 0.013 29.713 29.700 -0.000 0.000 0.983 41 E HN 0.334 nan 8.360 nan 0.000 0.480 42 E N 0.313 120.513 120.200 -0.001 0.000 2.494 42 E HA -0.040 4.311 4.350 0.001 0.000 0.193 42 E C 0.839 177.439 176.600 -0.001 0.000 1.074 42 E CA 0.045 56.444 56.400 -0.001 0.000 0.867 42 E CB -0.104 29.596 29.700 -0.001 0.000 0.924 42 E HN 0.318 nan 8.360 nan 0.000 0.502 43 N N 1.177 119.877 118.700 -0.001 0.000 2.080 43 N HA -0.118 4.622 4.740 0.001 0.000 0.189 43 N C -0.162 175.347 175.510 -0.001 0.000 1.036 43 N CA 0.918 53.967 53.050 -0.001 0.000 0.846 43 N CB 0.066 38.552 38.487 -0.001 0.000 1.015 43 N HN -0.046 nan 8.380 nan 0.000 0.423 44 D N 1.096 121.496 120.400 -0.001 0.000 2.545 44 D HA 0.119 4.759 4.640 0.001 0.000 0.227 44 D C -0.341 175.958 176.300 -0.002 0.000 1.150 44 D CA 0.470 54.469 54.000 -0.001 0.000 1.046 44 D CB -0.132 40.667 40.800 -0.001 0.000 1.098 44 D HN 0.278 nan 8.370 nan 0.000 0.502 45 K N 0.144 120.543 120.400 -0.002 0.000 2.527 45 K HA 0.305 4.625 4.320 0.001 0.000 0.260 45 K C -0.227 176.372 176.600 -0.003 0.000 0.937 45 K CA -0.632 55.653 56.287 -0.002 0.000 0.826 45 K CB 2.181 34.680 32.500 -0.002 0.000 1.359 45 K HN 0.076 nan 8.250 nan 0.000 0.434 46 T N 0.514 115.066 114.554 -0.003 0.000 2.680 46 T HA 0.141 4.492 4.350 0.001 0.000 0.314 46 T C -0.445 174.253 174.700 -0.003 0.000 1.045 46 T CA 0.265 62.363 62.100 -0.003 0.000 1.025 46 T CB 0.206 69.071 68.868 -0.004 0.000 1.000 46 T HN 0.664 nan 8.240 nan 0.000 0.535 47 T N 0.273 114.825 114.554 -0.003 0.000 2.881 47 T HA 0.619 4.969 4.350 0.001 0.000 0.291 47 T C -1.003 173.696 174.700 -0.003 0.000 0.990 47 T CA -0.822 61.276 62.100 -0.003 0.000 0.976 47 T CB 1.154 70.020 68.868 -0.003 0.000 0.970 47 T HN 0.331 nan 8.240 nan 0.000 0.438 48 V N 5.137 125.049 119.914 -0.003 0.000 2.350 48 V HA 0.416 4.537 4.120 0.001 0.000 0.285 48 V C 0.282 176.375 176.094 -0.002 0.000 1.014 48 V CA -1.036 61.263 62.300 -0.003 0.000 0.831 48 V CB 1.349 33.170 31.823 -0.003 0.000 1.000 48 V HN 1.023 nan 8.190 nan 0.000 0.433 49 I N 5.357 125.926 120.570 -0.002 0.000 2.363 49 I HA 0.634 4.805 4.170 0.001 0.000 0.292 49 I C 0.205 176.320 176.117 -0.002 0.000 1.075 49 I CA 0.316 61.614 61.300 -0.002 0.000 1.333 49 I CB 0.261 38.260 38.000 -0.002 0.000 1.415 49 I HN 0.782 nan 8.210 nan 0.000 0.502 50 A N 6.079 128.898 122.820 -0.002 0.000 2.530 50 A HA 0.494 4.815 4.320 0.001 0.000 0.297 50 A C -0.174 177.409 177.584 -0.001 0.000 1.059 50 A CA -0.556 51.480 52.037 -0.002 0.000 0.782 50 A CB 0.657 19.656 19.000 -0.002 0.000 1.301 50 A HN 0.751 nan 8.150 nan 0.000 0.394 51 L N 1.025 122.247 121.223 -0.001 0.000 3.843 51 L HA -0.221 4.119 4.340 0.001 0.000 0.411 51 L C 0.824 177.693 176.870 -0.001 0.000 1.205 51 L CA 1.385 56.224 54.840 -0.001 0.000 0.945 51 L CB -1.747 40.311 42.059 -0.001 0.000 1.929 51 L HN 1.082 nan 8.230 nan 0.000 0.934 52 R N -1.551 118.948 120.500 -0.001 0.000 3.336 52 R HA -0.161 4.180 4.340 0.001 0.000 0.260 52 R C 0.503 176.802 176.300 -0.001 0.000 1.032 52 R CA 1.513 57.613 56.100 -0.001 0.000 0.693 52 R CB -1.690 28.610 30.300 -0.001 0.000 1.134 52 R HN 0.883 nan 8.270 nan 0.000 0.433 53 E N -1.405 118.794 120.200 -0.001 0.000 2.415 53 E HA 0.576 4.926 4.350 0.001 0.000 0.271 53 E C -1.043 175.556 176.600 -0.001 0.000 1.094 53 E CA -1.203 55.196 56.400 -0.001 0.000 0.881 53 E CB 1.438 31.137 29.700 -0.001 0.000 1.581 53 E HN 0.061 nan 8.360 nan 0.000 0.460 54 I N 0.453 121.023 120.570 -0.001 0.000 2.582 54 I HA 0.480 4.650 4.170 0.001 0.000 0.292 54 I C -1.401 174.715 176.117 -0.002 0.000 1.066 54 I CA -0.316 60.983 61.300 -0.002 0.000 1.053 54 I CB 1.903 39.902 38.000 -0.002 0.000 1.241 54 I HN 0.707 nan 8.210 nan 0.000 0.421 55 E N 4.021 124.220 120.200 -0.002 0.000 2.419 55 E HA 0.517 4.867 4.350 0.001 0.000 0.222 55 E C -0.269 176.329 176.600 -0.002 0.000 0.826 55 E CA -0.348 56.051 56.400 -0.002 0.000 0.903 55 E CB 0.386 30.085 29.700 -0.002 0.000 1.838 55 E HN 0.565 nan 8.360 nan 0.000 0.403 56 E N -1.075 119.124 120.200 -0.002 0.000 3.303 56 E HA -0.293 4.057 4.350 0.001 0.000 0.309 56 E C 0.613 177.212 176.600 -0.002 0.000 1.470 56 E CA 1.967 58.366 56.400 -0.002 0.000 1.869 56 E CB -1.431 28.268 29.700 -0.003 0.000 1.914 56 E HN 0.746 nan 8.360 nan 0.000 0.498 57 G N -1.704 107.095 108.800 -0.003 0.000 4.073 57 G HA2 0.246 4.206 3.960 0.001 0.000 0.183 57 G HA3 0.246 4.206 3.960 0.001 0.000 0.183 57 G C 0.429 175.327 174.900 -0.003 0.000 0.873 57 G CA 0.482 45.580 45.100 -0.003 0.000 0.937 57 G HN 0.479 nan 8.290 nan 0.000 0.344 58 L N -0.533 120.688 121.223 -0.004 0.000 7.212 58 L HA -0.150 4.190 4.340 0.001 0.000 0.055 58 L C 0.983 177.851 176.870 -0.004 0.000 1.466 58 L CA 2.086 56.924 54.840 -0.004 0.000 1.613 58 L CB -1.497 40.559 42.059 -0.005 0.000 2.769 58 L HN 0.686 nan 8.230 nan 0.000 1.110 59 I N -2.282 118.284 120.570 -0.005 0.000 3.507 59 I HA 0.183 4.354 4.170 0.001 0.000 0.316 59 I C 0.221 176.335 176.117 -0.006 0.000 1.294 59 I CA 0.322 61.619 61.300 -0.005 0.000 1.139 59 I CB 1.217 39.214 38.000 -0.005 0.000 1.154 59 I HN 0.854 nan 8.210 nan 0.000 0.404 60 N N 0.778 119.474 118.700 -0.006 0.000 2.863 60 N HA -0.191 4.550 4.740 0.001 0.000 0.245 60 N C -0.344 175.162 175.510 -0.006 0.000 1.001 60 N CA 1.063 54.108 53.050 -0.007 0.000 0.901 60 N CB -0.973 37.508 38.487 -0.010 0.000 1.124 60 N HN 0.435 nan 8.380 nan 0.000 0.582 61 N N 0.033 118.731 118.700 -0.004 0.000 2.197 61 N HA 0.074 4.814 4.740 0.001 0.000 0.228 61 N C 1.101 176.609 175.510 -0.002 0.000 1.212 61 N CA 0.179 53.227 53.050 -0.003 0.000 0.883 61 N CB 0.632 39.117 38.487 -0.003 0.000 1.107 61 N HN 0.314 nan 8.380 nan 0.000 0.519 62 Q N 0.383 120.182 119.800 -0.002 0.000 2.396 62 Q HA 0.221 4.561 4.340 0.001 0.000 0.220 62 Q C 0.271 176.271 176.000 0.000 0.000 0.900 62 Q CA 0.101 55.904 55.803 -0.001 0.000 0.925 62 Q CB 0.468 29.206 28.738 -0.000 0.000 1.065 62 Q HN 0.218 nan 8.270 nan 0.000 0.535 63 I N 2.515 123.085 120.570 -0.000 0.000 2.680 63 I HA -0.084 4.087 4.170 0.001 0.000 0.286 63 I C -0.346 175.772 176.117 0.001 0.000 1.144 63 I CA 0.969 62.269 61.300 0.001 0.000 1.370 63 I CB -0.397 37.603 38.000 0.000 0.000 1.420 63 I HN 0.477 nan 8.210 nan 0.000 0.540 64 L N 5.549 126.773 121.223 0.002 0.000 2.186 64 L HA 0.218 4.558 4.340 0.001 0.000 0.182 64 L C -0.263 176.609 176.870 0.003 0.000 1.190 64 L CA -0.147 54.695 54.840 0.002 0.000 1.051 64 L CB 0.092 42.152 42.059 0.001 0.000 2.162 64 L HN 0.316 nan 8.230 nan 0.000 0.494 65 D N 2.482 122.884 120.400 0.003 0.000 2.499 65 D HA 0.354 4.994 4.640 0.001 0.000 0.225 65 D C -0.132 176.170 176.300 0.004 0.000 1.124 65 D CA 0.168 54.169 54.000 0.003 0.000 0.938 65 D CB 1.246 42.047 40.800 0.003 0.000 1.014 65 D HN -0.031 nan 8.370 nan 0.000 0.517 66 V N 0.097 120.014 119.914 0.005 0.000 2.973 66 V HA 0.826 4.947 4.120 0.001 0.000 0.314 66 V C 0.185 176.283 176.094 0.006 0.000 1.066 66 V CA -0.688 61.615 62.300 0.006 0.000 1.021 66 V CB 2.049 33.877 31.823 0.008 0.000 1.076 66 V HN 0.228 nan 8.190 nan 0.000 0.462 67 R N -0.069 120.435 120.500 0.007 0.000 2.752 67 R HA 0.499 4.839 4.340 0.001 0.000 0.271 67 R C 0.387 176.691 176.300 0.007 0.000 1.026 67 R CA -0.381 55.723 56.100 0.006 0.000 0.901 67 R CB 1.513 31.816 30.300 0.005 0.000 1.243 67 R HN 0.812 nan 8.270 nan 0.000 0.463 68 E N 1.375 121.578 120.200 0.006 0.000 2.040 68 E HA 0.095 4.445 4.350 0.001 0.000 0.205 68 E C -0.212 176.392 176.600 0.006 0.000 0.936 68 E CA 0.541 56.945 56.400 0.006 0.000 0.900 68 E CB -0.275 29.428 29.700 0.005 0.000 0.889 68 E HN 0.557 nan 8.360 nan 0.000 0.503 69 R N 1.252 121.754 120.500 0.004 0.000 2.308 69 R HA 0.312 4.653 4.340 0.001 0.000 0.305 69 R C 0.062 176.364 176.300 0.004 0.000 1.053 69 R CA -0.019 56.083 56.100 0.004 0.000 0.957 69 R CB 1.201 31.503 30.300 0.003 0.000 1.022 69 R HN 0.042 nan 8.270 nan 0.000 0.461 70 Q N 0.556 120.358 119.800 0.004 0.000 2.423 70 Q HA 0.208 4.548 4.340 0.001 0.000 0.201 70 Q C -0.777 175.225 176.000 0.004 0.000 0.842 70 Q CA -0.441 55.364 55.803 0.004 0.000 0.507 70 Q CB 0.261 29.002 28.738 0.004 0.000 3.343 70 Q HN 0.670 nan 8.270 nan 0.000 0.254 71 E N 1.325 121.528 120.200 0.004 0.000 2.250 71 E HA 0.087 4.437 4.350 0.001 0.000 0.269 71 E C 0.034 176.637 176.600 0.004 0.000 1.018 71 E CA -0.183 56.219 56.400 0.004 0.000 0.873 71 E CB 0.932 30.634 29.700 0.004 0.000 1.134 71 E HN 0.452 nan 8.360 nan 0.000 0.403 72 Q N 2.509 122.311 119.800 0.003 0.000 1.073 72 Q HA -0.201 4.139 4.340 0.001 0.000 0.759 72 Q C 1.061 177.064 176.000 0.004 0.000 0.907 72 Q CA 1.317 57.122 55.803 0.003 0.000 0.889 72 Q CB -0.238 28.502 28.738 0.003 0.000 0.934 72 Q HN 0.741 nan 8.270 nan 0.000 0.276 73 Q N -1.674 118.128 119.800 0.004 0.000 1.580 73 Q HA 0.041 4.381 4.340 0.001 0.000 0.161 73 Q C 1.271 177.274 176.000 0.005 0.000 0.694 73 Q CA 0.391 56.197 55.803 0.005 0.000 0.719 73 Q CB 0.618 29.360 28.738 0.006 0.000 1.184 73 Q HN 0.548 nan 8.270 nan 0.000 0.367 74 E N 0.118 120.320 120.200 0.004 0.000 2.340 74 E HA -0.024 4.326 4.350 0.001 0.000 0.194 74 E C 1.648 178.249 176.600 0.003 0.000 0.996 74 E CA 0.287 56.690 56.400 0.003 0.000 0.869 74 E CB 0.471 30.173 29.700 0.003 0.000 0.835 74 E HN 0.176 nan 8.360 nan 0.000 0.493 75 Q N 1.281 121.083 119.800 0.003 0.000 2.389 75 Q HA -0.134 4.206 4.340 0.001 0.000 0.204 75 Q C 1.595 177.597 176.000 0.003 0.000 0.944 75 Q CA 1.063 56.867 55.803 0.003 0.000 0.908 75 Q CB 0.173 28.912 28.738 0.003 0.000 1.002 75 Q HN 0.506 nan 8.270 nan 0.000 0.493 76 E N -0.415 119.787 120.200 0.004 0.000 2.130 76 E HA -0.166 4.185 4.350 0.001 0.000 0.196 76 E C 0.929 177.531 176.600 0.003 0.000 0.998 76 E CA 1.479 57.882 56.400 0.004 0.000 0.806 76 E CB -0.132 29.570 29.700 0.005 0.000 0.738 76 E HN 0.235 nan 8.360 nan 0.000 0.459 77 A N -0.286 122.536 122.820 0.003 0.000 2.606 77 A HA 0.698 5.018 4.320 0.001 0.000 0.290 77 A C 1.391 178.977 177.584 0.003 0.000 1.174 77 A CA 0.208 52.247 52.037 0.003 0.000 0.958 77 A CB 0.540 19.541 19.000 0.003 0.000 1.194 77 A HN 0.326 nan 8.150 nan 0.000 0.526 78 A N -0.346 122.476 122.820 0.002 0.000 1.938 78 A HA 0.227 4.548 4.320 0.001 0.000 0.207 78 A C 1.587 179.172 177.584 0.002 0.000 1.292 78 A CA 0.674 52.712 52.037 0.002 0.000 0.700 78 A CB -0.011 18.990 19.000 0.002 0.000 0.947 78 A HN 0.219 nan 8.150 nan 0.000 0.476 79 E N 0.172 120.373 120.200 0.002 0.000 2.447 79 E HA 0.056 4.407 4.350 0.001 0.000 0.195 79 E C 1.712 178.313 176.600 0.002 0.000 1.028 79 E CA -0.129 56.272 56.400 0.002 0.000 0.876 79 E CB 0.113 29.814 29.700 0.002 0.000 0.885 79 E HN 0.453 nan 8.360 nan 0.000 0.500 80 L N 0.949 122.173 121.223 0.002 0.000 2.005 80 L HA -0.123 4.217 4.340 0.001 0.000 0.207 80 L C 1.580 178.451 176.870 0.002 0.000 1.072 80 L CA 1.817 56.658 54.840 0.002 0.000 0.744 80 L CB -0.443 41.617 42.059 0.002 0.000 0.895 80 L HN 0.101 nan 8.230 nan 0.000 0.433 81 Q N -0.781 119.020 119.800 0.002 0.000 2.482 81 Q HA 0.026 4.366 4.340 0.001 0.000 0.209 81 Q C 1.827 177.827 176.000 0.001 0.000 0.961 81 Q CA 0.610 56.414 55.803 0.001 0.000 0.945 81 Q CB 0.175 28.914 28.738 0.002 0.000 1.012 81 Q HN 0.604 nan 8.270 nan 0.000 0.515 82 A N 0.190 123.010 122.820 0.001 0.000 1.887 82 A HA -0.032 4.288 4.320 0.001 0.000 0.212 82 A C 2.047 179.632 177.584 0.001 0.000 1.198 82 A CA 0.602 52.639 52.037 0.001 0.000 0.628 82 A CB -0.587 18.414 19.000 0.001 0.000 0.847 82 A HN 0.255 nan 8.150 nan 0.000 0.449 83 V N 0.257 120.171 119.914 0.001 0.000 2.427 83 V HA -0.008 4.113 4.120 0.001 0.000 0.248 83 V C 0.517 176.611 176.094 0.001 0.000 1.051 83 V CA 2.207 64.507 62.300 0.001 0.000 1.048 83 V CB -0.286 31.538 31.823 0.001 0.000 0.666 83 V HN 0.475 nan 8.190 nan 0.000 0.456 84 T N 0.021 114.576 114.554 0.001 0.000 2.840 84 T HA 0.689 5.039 4.350 0.001 0.000 0.287 84 T C 0.483 175.184 174.700 0.001 0.000 0.991 84 T CA 0.137 62.237 62.100 0.001 0.000 0.964 84 T CB 1.626 70.495 68.868 0.001 0.000 0.954 84 T HN 0.265 nan 8.240 nan 0.000 0.438 85 A N 3.996 126.817 122.820 0.001 0.000 1.911 85 A HA 0.543 4.863 4.320 0.001 0.000 0.212 85 A C 1.030 178.614 177.584 0.001 0.000 1.189 85 A CA 0.422 52.459 52.037 0.001 0.000 0.639 85 A CB -0.806 18.195 19.000 0.001 0.000 0.839 85 A HN 1.290 nan 8.150 nan 0.000 0.449 86 I N -5.202 115.368 120.570 0.001 0.000 9.017 86 I HA -0.043 4.128 4.170 0.001 0.000 0.126 86 I C -0.609 175.508 176.117 0.001 0.000 1.835 86 I CA 0.249 61.550 61.300 0.001 0.000 2.084 86 I CB -1.107 36.894 38.000 0.001 0.000 3.884 86 I HN 1.419 nan 8.210 nan 0.000 0.183 87 A N 3.754 126.575 122.820 0.000 0.000 4.056 87 A HA 0.844 5.165 4.320 0.001 0.000 0.277 87 A C -1.036 176.548 177.584 0.000 0.000 1.037 87 A CA 0.331 52.368 52.037 0.000 0.000 0.572 87 A CB 1.059 20.059 19.000 0.000 0.000 1.685 87 A HN 1.178 nan 8.150 nan 0.000 0.799 88 E N -0.093 120.107 120.200 0.000 0.000 2.313 88 E HA 0.516 4.867 4.350 0.001 0.000 0.280 88 E C -0.841 175.759 176.600 0.000 0.000 0.898 88 E CA 0.149 56.549 56.400 0.000 0.000 0.803 88 E CB 1.435 31.135 29.700 0.000 0.000 1.286 88 E HN 1.352 nan 8.360 nan 0.000 0.401 89 G N 3.027 111.827 108.800 0.000 0.000 2.537 89 G HA2 0.777 4.737 3.960 0.001 0.000 0.308 89 G HA3 0.777 4.737 3.960 0.001 0.000 0.308 89 G C -0.727 174.173 174.900 0.000 0.000 1.237 89 G CA -0.622 44.478 45.100 0.000 0.000 0.968 89 G HN 0.387 nan 8.290 nan 0.000 0.481 90 R N -0.580 119.920 120.500 0.000 0.000 2.867 90 R HA 0.514 4.854 4.340 0.001 0.000 0.268 90 R C 0.017 176.317 176.300 0.000 0.000 1.014 90 R CA -0.944 55.156 56.100 -0.000 0.000 0.946 90 R CB 2.642 32.942 30.300 -0.000 0.000 1.208 90 R HN 0.586 nan 8.270 nan 0.000 0.477 91 R N 0.000 120.500 120.500 -0.000 0.000 2.786 91 R HA 0.000 4.340 4.340 0.001 0.000 0.208 91 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 91 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535