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 2zbo_1_I DATA FIRST_RESID 25 DATA SEQUENCE ADINHGENVF TANCSACHAG GNNVIMPEKT LQKDALSTNQ MNSVGAITYQ DATA SEQUENCE VTNGKNAMPA FGGRLSDDDI EDVASFVLSQ SEKSWN 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.610 177.584 0.044 0.000 1.274 25 A CA 0.000 52.060 52.037 0.038 0.000 0.836 25 A CB 0.000 19.028 19.000 0.046 0.000 0.831 26 D N 1.479 121.918 120.400 0.066 0.000 2.485 26 D HA 0.380 5.020 4.640 0.000 0.000 0.221 26 D C 1.086 177.440 176.300 0.089 0.000 1.112 26 D CA -0.484 53.560 54.000 0.074 0.000 0.911 26 D CB 0.211 41.062 40.800 0.086 0.000 1.019 26 D HN 0.321 nan 8.370 nan 0.000 0.516 27 I N 2.828 123.440 120.570 0.071 0.000 2.208 27 I HA -0.246 3.924 4.170 0.000 0.000 0.245 27 I C 1.677 177.828 176.117 0.056 0.000 1.097 27 I CA 0.766 62.124 61.300 0.096 0.000 1.363 27 I CB -0.860 37.193 38.000 0.088 0.000 1.051 27 I HN 0.352 nan 8.210 nan 0.000 0.413 28 N N 0.292 119.011 118.700 0.032 0.000 2.084 28 N HA -0.220 4.520 4.740 0.000 0.000 0.190 28 N C 1.951 177.440 175.510 -0.034 0.000 1.030 28 N CA 1.366 54.408 53.050 -0.013 0.000 0.849 28 N CB -0.708 37.786 38.487 0.011 0.000 1.012 28 N HN 0.465 nan 8.380 nan 0.000 0.423 29 H N -0.091 118.943 119.070 -0.061 0.000 2.387 29 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 29 H C 1.951 177.225 175.328 -0.090 0.000 1.090 29 H CA 1.910 57.922 56.048 -0.061 0.000 1.332 29 H CB -0.625 29.119 29.762 -0.029 0.000 1.386 29 H HN 0.224 nan 8.280 nan 0.000 0.516 30 G N 0.096 108.801 108.800 -0.157 0.000 2.440 30 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 30 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 30 G C 1.675 176.289 174.900 -0.478 0.000 1.154 30 G CA 0.870 45.855 45.100 -0.192 0.000 0.767 30 G HN 0.599 nan 8.290 nan 0.000 0.552 31 E N 0.535 120.250 120.200 -0.809 0.000 2.077 31 E HA -0.174 4.176 4.350 0.000 0.000 0.193 31 E C 2.337 178.612 176.600 -0.542 0.000 0.989 31 E CA 1.208 56.816 56.400 -1.320 0.000 0.800 31 E CB -0.055 29.080 29.700 -0.941 0.000 0.746 31 E HN 0.324 nan 8.360 nan 0.000 0.452 32 N N 0.127 118.621 118.700 -0.345 0.000 2.188 32 N HA -0.132 4.608 4.740 0.000 0.000 0.184 32 N C 1.890 177.284 175.510 -0.194 0.000 1.018 32 N CA 1.133 54.062 53.050 -0.202 0.000 0.858 32 N CB -0.349 38.060 38.487 -0.131 0.000 0.989 32 N HN 0.070 nan 8.380 nan 0.000 0.426 33 V N 1.015 120.749 119.914 -0.300 0.000 2.343 33 V HA -0.208 3.912 4.120 0.000 0.000 0.247 33 V C 1.993 178.017 176.094 -0.116 0.000 1.051 33 V CA 1.286 63.450 62.300 -0.227 0.000 1.036 33 V CB -0.680 30.973 31.823 -0.282 0.000 0.654 33 V HN 0.157 nan 8.190 nan 0.000 0.451 34 F N 1.280 121.098 119.950 -0.218 0.000 2.102 34 F HA -0.225 4.302 4.527 0.000 0.000 0.298 34 F C 2.505 178.281 175.800 -0.040 0.000 1.105 34 F CA 2.309 60.261 58.000 -0.080 0.000 1.239 34 F CB -0.496 38.513 39.000 0.016 0.000 0.991 34 F HN 0.096 nan 8.300 nan 0.000 0.474 35 T N 0.261 114.891 114.554 0.127 0.000 2.720 35 T HA -0.202 4.148 4.350 0.000 0.000 0.268 35 T C 2.072 176.759 174.700 -0.023 0.000 1.037 35 T CA 1.488 63.637 62.100 0.081 0.000 1.144 35 T CB -0.705 68.195 68.868 0.054 0.000 0.864 35 T HN 0.377 nan 8.240 nan 0.000 0.444 36 A N 1.206 123.997 122.820 -0.049 0.000 2.016 36 A HA 0.052 4.372 4.320 0.000 0.000 0.217 36 A C 2.105 179.660 177.584 -0.047 0.000 1.162 36 A CA 0.864 52.878 52.037 -0.039 0.000 0.662 36 A CB -0.052 18.930 19.000 -0.030 0.000 0.812 36 A HN 0.434 nan 8.150 nan 0.000 0.450 37 N N -2.072 116.560 118.700 -0.112 0.000 2.297 37 N HA 0.053 4.793 4.740 0.000 0.000 0.208 37 N C 0.681 176.087 175.510 -0.173 0.000 1.176 37 N CA 0.904 53.903 53.050 -0.085 0.000 0.882 37 N CB 0.730 39.125 38.487 -0.153 0.000 1.134 37 N HN 0.477 nan 8.380 nan 0.000 0.489 38 C N -0.095 118.964 119.300 -0.402 0.000 3.449 38 C HA 0.154 4.614 4.460 0.000 0.000 0.404 38 C C 2.589 177.240 174.990 -0.565 0.000 1.383 38 C CA -0.142 58.543 59.018 -0.555 0.000 1.936 38 C CB -0.423 26.701 27.740 -1.026 0.000 2.738 38 C HN 0.404 nan 8.230 nan 0.000 0.663 39 S N 2.462 117.859 115.700 -0.504 0.000 2.447 39 S HA -0.022 4.448 4.470 0.000 0.000 0.233 39 S C 1.905 176.450 174.600 -0.090 0.000 1.006 39 S CA 1.264 59.342 58.200 -0.203 0.000 0.957 39 S CB -0.431 62.772 63.200 0.005 0.000 0.773 39 S HN 0.593 nan 8.310 nan 0.000 0.507 40 A N 0.575 123.333 122.820 -0.103 0.000 1.940 40 A HA -0.072 4.248 4.320 0.000 0.000 0.219 40 A C 2.290 179.812 177.584 -0.104 0.000 1.176 40 A CA 1.634 53.627 52.037 -0.073 0.000 0.631 40 A CB -1.184 17.783 19.000 -0.056 0.000 0.814 40 A HN 0.728 nan 8.150 nan 0.000 0.446 41 C N -2.757 116.437 119.300 -0.178 0.000 2.935 41 C HA 0.276 4.736 4.460 0.000 0.000 0.308 41 C C 1.400 176.176 174.990 -0.358 0.000 1.263 41 C CA -0.030 58.809 59.018 -0.299 0.000 1.738 41 C CB -0.734 26.743 27.740 -0.439 0.000 2.237 41 C HN 0.661 nan 8.230 nan 0.000 0.600 42 H N 0.454 119.474 119.070 -0.083 0.000 2.567 42 H HA 0.401 4.957 4.556 0.000 0.000 0.267 42 H C 0.822 176.163 175.328 0.021 0.000 1.148 42 H CA 0.101 56.123 56.048 -0.044 0.000 1.031 42 H CB -0.133 29.637 29.762 0.014 0.000 1.691 42 H HN 0.351 nan 8.280 nan 0.000 0.588 43 A N 0.468 123.348 122.820 0.099 0.000 2.565 43 A HA 0.327 4.647 4.320 0.000 0.000 0.237 43 A C 1.614 179.196 177.584 -0.004 0.000 1.053 43 A CA 1.102 53.214 52.037 0.125 0.000 0.755 43 A CB -0.340 18.705 19.000 0.076 0.000 0.980 43 A HN 0.654 nan 8.150 nan 0.000 0.506 44 G N 1.032 109.826 108.800 -0.009 0.000 2.175 44 G HA2 0.119 4.079 3.960 0.000 0.000 0.265 44 G HA3 0.119 4.079 3.960 0.000 0.000 0.265 44 G C 1.689 176.259 174.900 -0.550 0.000 0.979 44 G CA 1.108 46.147 45.100 -0.102 0.000 0.663 44 G HN 2.898 nan 8.290 nan 0.000 0.533 45 G N -1.479 106.651 108.800 -1.116 0.000 2.143 45 G HA2 -0.298 3.662 3.960 0.000 0.000 0.249 45 G HA3 -0.298 3.662 3.960 0.000 0.000 0.249 45 G C 0.418 174.903 174.900 -0.692 0.000 0.981 45 G CA 0.843 44.844 45.100 -1.832 0.000 0.665 45 G HN 0.963 nan 8.290 nan 0.000 0.528 46 N N 0.075 118.579 118.700 -0.327 0.000 2.531 46 N HA 0.462 5.202 4.740 0.000 0.000 0.301 46 N C -0.298 175.230 175.510 0.031 0.000 1.310 46 N CA -0.415 52.561 53.050 -0.124 0.000 0.949 46 N CB 0.323 38.757 38.487 -0.089 0.000 1.111 46 N HN 0.208 nan 8.380 nan 0.000 0.565 47 N N 0.679 119.388 118.700 0.015 0.000 2.599 47 N HA 0.086 4.826 4.740 0.000 0.000 0.283 47 N C 0.022 175.498 175.510 -0.057 0.000 1.160 47 N CA -0.272 52.777 53.050 -0.003 0.000 0.869 47 N CB 0.994 39.528 38.487 0.078 0.000 1.448 47 N HN 0.288 nan 8.380 nan 0.000 0.535 48 V N 1.305 121.159 119.914 -0.099 0.000 3.380 48 V HA 0.108 4.228 4.120 0.000 0.000 0.268 48 V C 1.407 177.462 176.094 -0.065 0.000 1.168 48 V CA 0.649 62.907 62.300 -0.071 0.000 1.156 48 V CB -0.477 31.305 31.823 -0.068 0.000 0.785 48 V HN 0.503 nan 8.190 nan 0.000 0.487 49 I N -0.305 120.216 120.570 -0.082 0.000 2.810 49 I HA 0.326 4.496 4.170 0.000 0.000 0.262 49 I C 1.265 177.363 176.117 -0.031 0.000 1.131 49 I CA 1.119 62.384 61.300 -0.058 0.000 1.453 49 I CB -0.074 37.882 38.000 -0.073 0.000 1.161 49 I HN 0.412 nan 8.210 nan 0.000 0.444 50 M N 1.880 121.467 119.600 -0.020 0.000 1.998 50 M HA 0.311 4.791 4.480 0.000 0.000 0.289 50 M C -2.087 174.218 176.300 0.008 0.000 0.886 50 M CA -1.594 53.707 55.300 0.002 0.000 0.853 50 M CB 1.696 34.307 32.600 0.019 0.000 1.462 50 M HN -0.249 nan 8.290 nan 0.000 0.375 51 P HA -0.165 nan 4.420 nan 0.000 0.217 51 P C 0.295 177.599 177.300 0.007 0.000 1.148 51 P CA 1.509 64.608 63.100 -0.001 0.000 0.828 51 P CB 0.200 31.896 31.700 -0.006 0.000 0.783 52 E N -0.547 119.660 120.200 0.012 0.000 2.274 52 E HA -0.067 4.283 4.350 0.000 0.000 0.194 52 E C 0.555 177.169 176.600 0.023 0.000 0.996 52 E CA 0.585 56.994 56.400 0.014 0.000 0.840 52 E CB -0.156 29.552 29.700 0.013 0.000 0.772 52 E HN 0.256 nan 8.360 nan 0.000 0.491 53 K N 2.495 122.917 120.400 0.036 0.000 2.758 53 K HA 0.063 4.383 4.320 0.000 0.000 0.250 53 K C 0.192 176.834 176.600 0.069 0.000 1.268 53 K CA 0.051 56.371 56.287 0.054 0.000 1.228 53 K CB 0.151 32.693 32.500 0.070 0.000 1.715 53 K HN 0.151 nan 8.250 nan 0.000 0.334 54 T N -2.614 111.961 114.554 0.035 0.000 2.732 54 T HA 0.270 4.620 4.350 0.000 0.000 0.287 54 T C 1.119 175.810 174.700 -0.014 0.000 0.993 54 T CA -0.638 61.466 62.100 0.007 0.000 0.966 54 T CB 0.711 69.561 68.868 -0.030 0.000 1.047 54 T HN 0.290 nan 8.240 nan 0.000 0.527 55 L N 0.283 121.456 121.223 -0.083 0.000 2.791 55 L HA 0.228 4.568 4.340 0.000 0.000 0.239 55 L C 0.674 177.658 176.870 0.190 0.000 1.203 55 L CA -0.509 54.338 54.840 0.012 0.000 1.002 55 L CB -0.315 41.732 42.059 -0.020 0.000 1.295 55 L HN 0.525 nan 8.230 nan 0.000 0.504 56 Q N 0.630 120.485 119.800 0.091 0.000 2.306 56 Q HA 0.077 4.417 4.340 0.000 0.000 0.241 56 Q C 0.861 176.918 176.000 0.095 0.000 0.948 56 Q CA -0.065 55.823 55.803 0.141 0.000 0.886 56 Q CB 1.853 30.636 28.738 0.076 0.000 1.227 56 Q HN 0.061 nan 8.270 nan 0.000 0.457 57 K N 1.566 122.013 120.400 0.078 0.000 2.044 57 K HA -0.225 4.095 4.320 0.000 0.000 0.210 57 K C 0.831 177.447 176.600 0.027 0.000 1.049 57 K CA 1.978 58.287 56.287 0.037 0.000 0.927 57 K CB 0.170 32.678 32.500 0.014 0.000 0.713 57 K HN 0.473 nan 8.250 nan 0.000 0.443 58 D N 0.055 120.471 120.400 0.026 0.000 2.117 58 D HA -0.137 4.503 4.640 0.000 0.000 0.197 58 D C 1.805 178.117 176.300 0.020 0.000 0.987 58 D CA 1.440 55.451 54.000 0.019 0.000 0.829 58 D CB -0.301 40.509 40.800 0.016 0.000 0.961 58 D HN 0.403 nan 8.370 nan 0.000 0.460 59 A N 0.649 123.484 122.820 0.025 0.000 1.873 59 A HA -0.108 4.212 4.320 0.000 0.000 0.215 59 A C 2.412 180.011 177.584 0.025 0.000 1.186 59 A CA 0.882 52.933 52.037 0.024 0.000 0.616 59 A CB -0.798 18.216 19.000 0.024 0.000 0.823 59 A HN 0.193 nan 8.150 nan 0.000 0.442 60 L N -0.322 120.919 121.223 0.030 0.000 2.012 60 L HA -0.191 4.149 4.340 0.000 0.000 0.210 60 L C 2.886 179.768 176.870 0.020 0.000 1.073 60 L CA 1.599 56.456 54.840 0.028 0.000 0.748 60 L CB -0.512 41.566 42.059 0.033 0.000 0.891 60 L HN 0.331 nan 8.230 nan 0.000 0.431 61 S N -0.942 114.768 115.700 0.016 0.000 2.368 61 S HA -0.179 4.291 4.470 0.000 0.000 0.225 61 S C 2.004 176.610 174.600 0.010 0.000 1.030 61 S CA 1.769 59.975 58.200 0.010 0.000 0.999 61 S CB -0.394 62.810 63.200 0.007 0.000 0.844 61 S HN 0.420 nan 8.310 nan 0.000 0.459 62 T N 2.795 117.356 114.554 0.012 0.000 2.737 62 T HA -0.081 4.269 4.350 0.000 0.000 0.269 62 T C 1.248 175.955 174.700 0.012 0.000 1.040 62 T CA 1.157 63.264 62.100 0.011 0.000 1.142 62 T CB -0.298 68.577 68.868 0.013 0.000 0.861 62 T HN 0.329 nan 8.240 nan 0.000 0.456 63 N N 1.067 119.777 118.700 0.016 0.000 2.276 63 N HA 0.052 4.792 4.740 0.000 0.000 0.212 63 N C -0.153 175.367 175.510 0.016 0.000 1.127 63 N CA 0.083 53.145 53.050 0.019 0.000 0.834 63 N CB 0.376 38.880 38.487 0.027 0.000 1.014 63 N HN 0.263 nan 8.380 nan 0.000 0.491 64 Q N -0.247 119.559 119.800 0.010 0.000 2.453 64 Q HA -0.178 4.162 4.340 0.000 0.000 0.294 64 Q C 0.248 176.254 176.000 0.010 0.000 1.295 64 Q CA 0.699 56.505 55.803 0.005 0.000 0.853 64 Q CB -1.230 27.506 28.738 -0.004 0.000 1.193 64 Q HN 0.401 nan 8.270 nan 0.000 0.461 65 M N -1.324 118.286 119.600 0.018 0.000 2.306 65 M HA 0.117 4.597 4.480 0.000 0.000 0.292 65 M C 0.630 176.943 176.300 0.023 0.000 1.018 65 M CA -0.048 55.268 55.300 0.027 0.000 1.007 65 M CB -0.029 32.593 32.600 0.036 0.000 1.510 65 M HN 0.064 nan 8.290 nan 0.000 0.537 66 N N 2.783 121.492 118.700 0.014 0.000 3.303 66 N HA 0.123 4.863 4.740 0.000 0.000 0.304 66 N C -0.937 174.575 175.510 0.003 0.000 1.302 66 N CA 0.097 53.152 53.050 0.008 0.000 1.213 66 N CB 0.152 38.641 38.487 0.004 0.000 1.481 66 N HN 0.232 nan 8.380 nan 0.000 0.546 67 S N -1.630 114.075 115.700 0.009 0.000 2.558 67 S HA 0.198 4.668 4.470 0.000 0.000 0.277 67 S C 0.713 175.326 174.600 0.021 0.000 1.143 67 S CA -0.773 57.432 58.200 0.009 0.000 0.865 67 S CB 0.581 63.785 63.200 0.007 0.000 1.102 67 S HN -0.150 nan 8.310 nan 0.000 0.454 68 V N 2.807 122.733 119.914 0.019 0.000 2.282 68 V HA -0.073 4.047 4.120 0.000 0.000 0.249 68 V C 2.816 178.940 176.094 0.050 0.000 1.057 68 V CA 2.693 65.012 62.300 0.032 0.000 1.032 68 V CB -1.557 30.282 31.823 0.027 0.000 0.645 68 V HN 1.072 nan 8.190 nan 0.000 0.447 69 G N -0.522 108.305 108.800 0.045 0.000 2.418 69 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 69 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 69 G C 1.758 176.709 174.900 0.086 0.000 1.158 69 G CA 1.110 46.247 45.100 0.062 0.000 0.771 69 G HN 0.635 nan 8.290 nan 0.000 0.545 70 A N 0.625 123.479 122.820 0.057 0.000 1.898 70 A HA 0.098 4.418 4.320 0.000 0.000 0.216 70 A C 2.410 180.065 177.584 0.118 0.000 1.181 70 A CA 1.235 53.312 52.037 0.066 0.000 0.620 70 A CB -0.310 18.708 19.000 0.031 0.000 0.819 70 A HN 0.379 nan 8.150 nan 0.000 0.442 71 I N 0.331 120.956 120.570 0.091 0.000 2.202 71 I HA -0.229 3.941 4.170 0.000 0.000 0.242 71 I C 2.896 179.078 176.117 0.109 0.000 1.091 71 I CA 1.801 63.156 61.300 0.091 0.000 1.368 71 I CB -0.746 37.294 38.000 0.066 0.000 1.058 71 I HN 0.537 nan 8.210 nan 0.000 0.410 72 T N -1.192 113.427 114.554 0.108 0.000 2.720 72 T HA -0.313 4.037 4.350 0.000 0.000 0.268 72 T C 1.931 176.710 174.700 0.131 0.000 1.037 72 T CA 1.441 63.604 62.100 0.104 0.000 1.144 72 T CB -0.965 67.960 68.868 0.094 0.000 0.864 72 T HN 0.390 nan 8.240 nan 0.000 0.444 73 Y N 1.790 122.118 120.300 0.047 0.000 2.181 73 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 73 Y C 2.956 178.895 175.900 0.064 0.000 1.146 73 Y CA 1.955 60.086 58.100 0.050 0.000 1.164 73 Y CB -0.343 38.141 38.460 0.040 0.000 0.982 73 Y HN 0.312 nan 8.280 nan 0.000 0.515 74 Q N -0.730 119.213 119.800 0.238 0.000 2.123 74 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 74 Q C 2.098 178.179 176.000 0.135 0.000 0.966 74 Q CA 1.798 57.706 55.803 0.176 0.000 0.845 74 Q CB -0.172 28.670 28.738 0.174 0.000 0.907 74 Q HN 0.390 nan 8.270 nan 0.000 0.439 75 V N 0.408 120.398 119.914 0.126 0.000 2.343 75 V HA -0.279 3.841 4.120 0.000 0.000 0.247 75 V C 2.207 178.418 176.094 0.196 0.000 1.051 75 V CA 2.207 64.599 62.300 0.152 0.000 1.036 75 V CB -0.859 30.985 31.823 0.035 0.000 0.654 75 V HN 0.492 nan 8.190 nan 0.000 0.451 76 T N 0.328 114.923 114.554 0.069 0.000 2.708 76 T HA -0.135 4.215 4.350 0.000 0.000 0.266 76 T C 1.636 176.315 174.700 -0.035 0.000 1.037 76 T CA 1.683 63.790 62.100 0.012 0.000 1.146 76 T CB -0.255 68.564 68.868 -0.081 0.000 0.865 76 T HN 0.449 nan 8.240 nan 0.000 0.435 77 N N 0.213 118.839 118.700 -0.122 0.000 2.282 77 N HA 0.251 4.991 4.740 0.000 0.000 0.185 77 N C 1.011 176.493 175.510 -0.046 0.000 1.099 77 N CA 0.621 53.581 53.050 -0.151 0.000 0.878 77 N CB 0.763 39.028 38.487 -0.370 0.000 0.993 77 N HN 0.515 nan 8.380 nan 0.000 0.481 78 G N 1.534 110.350 108.800 0.028 0.000 2.829 78 G HA2 -0.187 3.773 3.960 0.000 0.000 0.628 78 G HA3 -0.187 3.773 3.960 0.000 0.000 0.628 78 G C -0.725 174.218 174.900 0.071 0.000 1.412 78 G CA -0.402 44.732 45.100 0.058 0.000 0.864 78 G HN 0.331 nan 8.290 nan 0.000 0.544 79 K N 0.824 121.270 120.400 0.075 0.000 2.635 79 K HA 0.463 4.783 4.320 0.000 0.000 0.266 79 K C 0.539 177.174 176.600 0.058 0.000 1.033 79 K CA 0.574 56.907 56.287 0.076 0.000 0.919 79 K CB -0.037 32.524 32.500 0.101 0.000 1.289 79 K HN 1.228 nan 8.250 nan 0.000 0.463 80 N N 1.443 120.166 118.700 0.039 0.000 1.424 80 N HA -0.406 4.334 4.740 0.000 0.000 0.147 80 N C 0.781 176.301 175.510 0.016 0.000 0.709 80 N CA 1.780 54.846 53.050 0.026 0.000 1.052 80 N CB -1.215 37.290 38.487 0.030 0.000 1.281 80 N HN 0.568 nan 8.380 nan 0.000 0.478 81 A N 0.441 123.270 122.820 0.016 0.000 2.119 81 A HA 0.082 4.402 4.320 0.000 0.000 0.217 81 A C 1.035 178.624 177.584 0.007 0.000 1.153 81 A CA 0.811 52.850 52.037 0.003 0.000 0.692 81 A CB -0.317 18.680 19.000 -0.005 0.000 0.799 81 A HN 0.437 nan 8.150 nan 0.000 0.458 82 M N 2.129 121.754 119.600 0.041 0.000 2.184 82 M HA 0.257 4.737 4.480 0.000 0.000 0.351 82 M C -2.371 173.954 176.300 0.042 0.000 1.395 82 M CA -2.205 53.143 55.300 0.080 0.000 1.117 82 M CB 1.096 33.790 32.600 0.157 0.000 1.708 82 M HN -0.005 nan 8.290 nan 0.000 0.468 83 P HA 0.226 nan 4.420 nan 0.000 0.274 83 P C -1.396 175.778 177.300 -0.209 0.000 1.246 83 P CA -0.458 62.531 63.100 -0.184 0.000 0.795 83 P CB 0.518 31.998 31.700 -0.367 0.000 1.006 84 A N 0.868 123.554 122.820 -0.223 0.000 2.363 84 A HA 0.392 4.712 4.320 0.000 0.000 0.270 84 A C -0.032 177.378 177.584 -0.291 0.000 1.121 84 A CA -0.280 51.675 52.037 -0.136 0.000 0.800 84 A CB -0.682 18.262 19.000 -0.093 0.000 1.052 84 A HN 0.455 nan 8.150 nan 0.000 0.493 85 F N 1.634 121.572 119.950 -0.020 0.000 2.678 85 F HA 0.219 4.746 4.527 -0.000 0.000 0.305 85 F C 2.112 177.902 175.800 -0.016 0.000 1.090 85 F CA 0.447 58.438 58.000 -0.014 0.000 1.272 85 F CB 0.286 39.284 39.000 -0.004 0.000 1.060 85 F HN 0.702 nan 8.300 nan 0.000 0.576 86 G N 0.402 109.262 108.800 0.101 0.000 2.442 86 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 86 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 86 G C 1.956 176.878 174.900 0.037 0.000 1.141 86 G CA 1.045 46.175 45.100 0.051 0.000 0.763 86 G HN 0.484 nan 8.290 nan 0.000 0.554 87 G N -0.269 108.541 108.800 0.018 0.000 2.683 87 G HA2 0.096 4.056 3.960 0.000 0.000 0.213 87 G HA3 0.096 4.056 3.960 0.000 0.000 0.213 87 G C 1.734 176.649 174.900 0.025 0.000 1.142 87 G CA 0.748 45.854 45.100 0.009 0.000 0.793 87 G HN 0.462 nan 8.290 nan 0.000 0.534 88 R N -0.601 119.932 120.500 0.055 0.000 2.195 88 R HA 0.369 4.709 4.340 0.000 0.000 0.197 88 R C 0.459 176.822 176.300 0.105 0.000 0.990 88 R CA 0.273 56.420 56.100 0.079 0.000 1.048 88 R CB -0.161 30.203 30.300 0.107 0.000 0.997 88 R HN 0.212 nan 8.270 nan 0.000 0.502 89 L N 1.356 122.655 121.223 0.127 0.000 2.342 89 L HA 0.468 4.808 4.340 0.000 0.000 0.271 89 L C -0.070 176.848 176.870 0.080 0.000 1.008 89 L CA -1.153 53.750 54.840 0.105 0.000 0.818 89 L CB 2.009 44.133 42.059 0.108 0.000 1.296 89 L HN 0.178 nan 8.230 nan 0.000 0.427 90 S N -0.525 115.218 115.700 0.072 0.000 2.624 90 S HA 0.109 4.579 4.470 0.000 0.000 0.263 90 S C 0.496 175.132 174.600 0.060 0.000 1.287 90 S CA -0.640 57.596 58.200 0.060 0.000 0.990 90 S CB 1.104 64.339 63.200 0.059 0.000 0.950 90 S HN 0.601 nan 8.310 nan 0.000 0.561 91 D N 0.858 121.287 120.400 0.049 0.000 2.144 91 D HA -0.099 4.541 4.640 0.000 0.000 0.199 91 D C 1.315 177.649 176.300 0.056 0.000 0.984 91 D CA 1.331 55.360 54.000 0.048 0.000 0.834 91 D CB -0.413 40.410 40.800 0.039 0.000 0.955 91 D HN 0.604 nan 8.370 nan 0.000 0.465 92 D N 0.775 121.210 120.400 0.059 0.000 2.117 92 D HA -0.123 4.517 4.640 0.000 0.000 0.197 92 D C 1.558 177.928 176.300 0.117 0.000 0.987 92 D CA 0.782 54.826 54.000 0.072 0.000 0.829 92 D CB -0.215 40.616 40.800 0.052 0.000 0.961 92 D HN 0.158 nan 8.370 nan 0.000 0.460 93 D N 0.374 120.853 120.400 0.132 0.000 2.123 93 D HA -0.097 4.543 4.640 0.000 0.000 0.196 93 D C 2.308 178.639 176.300 0.052 0.000 0.992 93 D CA 0.501 54.578 54.000 0.129 0.000 0.833 93 D CB -0.184 40.675 40.800 0.099 0.000 0.954 93 D HN 0.285 nan 8.370 nan 0.000 0.455 94 I N 0.485 121.085 120.570 0.050 0.000 2.233 94 I HA -0.215 3.955 4.170 0.000 0.000 0.243 94 I C 2.390 178.537 176.117 0.049 0.000 1.093 94 I CA 0.785 62.105 61.300 0.034 0.000 1.380 94 I CB -0.133 37.892 38.000 0.043 0.000 1.067 94 I HN -0.087 nan 8.210 nan 0.000 0.413 95 E N 1.542 121.778 120.200 0.060 0.000 2.097 95 E HA -0.271 4.079 4.350 0.000 0.000 0.196 95 E C 1.659 178.301 176.600 0.070 0.000 1.000 95 E CA 1.897 58.334 56.400 0.062 0.000 0.804 95 E CB -0.085 29.650 29.700 0.058 0.000 0.740 95 E HN 0.364 nan 8.360 nan 0.000 0.454 96 D N -0.483 119.968 120.400 0.084 0.000 2.117 96 D HA -0.115 4.525 4.640 0.000 0.000 0.198 96 D C 1.975 178.328 176.300 0.089 0.000 0.982 96 D CA 1.030 55.087 54.000 0.094 0.000 0.828 96 D CB -0.396 40.494 40.800 0.150 0.000 0.967 96 D HN 0.165 nan 8.370 nan 0.000 0.464 97 V N 0.891 120.845 119.914 0.067 0.000 2.427 97 V HA -0.174 3.946 4.120 0.000 0.000 0.248 97 V C 2.224 178.429 176.094 0.185 0.000 1.051 97 V CA 1.941 64.321 62.300 0.133 0.000 1.048 97 V CB -0.411 31.453 31.823 0.068 0.000 0.666 97 V HN 0.169 nan 8.190 nan 0.000 0.456 98 A N -0.629 122.256 122.820 0.109 0.000 1.908 98 A HA -0.195 4.125 4.320 0.000 0.000 0.218 98 A C 2.435 180.056 177.584 0.061 0.000 1.181 98 A CA 2.433 54.521 52.037 0.085 0.000 0.627 98 A CB -0.813 18.225 19.000 0.064 0.000 0.818 98 A HN 0.594 nan 8.150 nan 0.000 0.445 99 S N -1.070 114.669 115.700 0.066 0.000 2.383 99 S HA -0.099 4.371 4.470 0.000 0.000 0.227 99 S C 1.638 176.248 174.600 0.015 0.000 1.026 99 S CA 1.280 59.499 58.200 0.033 0.000 0.981 99 S CB -0.503 62.722 63.200 0.043 0.000 0.818 99 S HN 0.637 nan 8.310 nan 0.000 0.472 100 F N 2.854 122.754 119.950 -0.082 0.000 2.102 100 F HA -0.119 4.408 4.527 0.000 0.000 0.298 100 F C 2.128 177.771 175.800 -0.262 0.000 1.105 100 F CA 0.952 58.855 58.000 -0.161 0.000 1.239 100 F CB -0.704 38.218 39.000 -0.130 0.000 0.991 100 F HN -0.043 nan 8.300 nan 0.000 0.474 101 V N 1.070 120.827 119.914 -0.261 0.000 2.287 101 V HA -0.339 3.781 4.120 0.000 0.000 0.248 101 V C 2.569 178.441 176.094 -0.370 0.000 1.053 101 V CA 2.225 64.346 62.300 -0.298 0.000 1.027 101 V CB -0.810 31.064 31.823 0.085 0.000 0.646 101 V HN 0.412 nan 8.190 nan 0.000 0.447 102 L N -0.264 120.824 121.223 -0.225 0.000 2.093 102 L HA -0.157 4.183 4.340 0.000 0.000 0.208 102 L C 2.719 179.412 176.870 -0.295 0.000 1.085 102 L CA 1.754 56.478 54.840 -0.193 0.000 0.755 102 L CB -0.687 41.311 42.059 -0.101 0.000 0.904 102 L HN 0.411 nan 8.230 nan 0.000 0.435 103 S N -0.707 114.778 115.700 -0.359 0.000 2.359 103 S HA -0.216 4.254 4.470 0.000 0.000 0.224 103 S C 2.046 176.301 174.600 -0.576 0.000 1.035 103 S CA 1.268 59.240 58.200 -0.380 0.000 1.018 103 S CB -0.034 62.978 63.200 -0.312 0.000 0.876 103 S HN 0.383 nan 8.310 nan 0.000 0.448 104 Q N 0.681 119.878 119.800 -1.006 0.000 2.119 104 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 104 Q C 2.517 177.833 176.000 -1.141 0.000 0.972 104 Q CA 1.299 56.252 55.803 -1.416 0.000 0.847 104 Q CB -1.061 25.985 28.738 -2.820 0.000 0.903 104 Q HN 0.600 nan 8.270 nan 0.000 0.433 105 S N 0.671 115.903 115.700 -0.779 0.000 2.370 105 S HA -0.155 4.315 4.470 0.000 0.000 0.226 105 S C 1.612 176.097 174.600 -0.193 0.000 1.033 105 S CA 1.021 59.060 58.200 -0.268 0.000 1.011 105 S CB 0.099 63.254 63.200 -0.075 0.000 0.852 105 S HN 0.256 nan 8.310 nan 0.000 0.457 106 E N 0.863 120.924 120.200 -0.232 0.000 2.204 106 E HA -0.032 4.318 4.350 0.000 0.000 0.194 106 E C 1.546 178.056 176.600 -0.151 0.000 0.989 106 E CA 0.861 57.167 56.400 -0.157 0.000 0.824 106 E CB -0.129 29.482 29.700 -0.149 0.000 0.756 106 E HN 0.566 nan 8.360 nan 0.000 0.477 107 K N 0.047 120.314 120.400 -0.222 0.000 2.387 107 K HA 0.141 4.461 4.320 0.000 0.000 0.198 107 K C 0.240 176.770 176.600 -0.116 0.000 1.022 107 K CA 0.042 56.225 56.287 -0.174 0.000 1.128 107 K CB 0.494 32.859 32.500 -0.225 0.000 0.853 107 K HN -0.162 nan 8.250 nan 0.000 0.523 108 S N 0.123 115.773 115.700 -0.083 0.000 3.533 108 S HA -0.168 4.302 4.470 0.000 0.000 0.347 108 S C -0.624 174.080 174.600 0.172 0.000 1.101 108 S CA 0.920 59.156 58.200 0.060 0.000 1.009 108 S CB -1.553 61.677 63.200 0.051 0.000 0.916 108 S HN 0.667 nan 8.310 nan 0.000 0.496 109 W N -0.755 120.477 121.300 -0.115 0.000 4.141 109 W HA -0.245 4.415 4.660 -0.000 0.000 0.336 109 W C 0.349 176.825 176.519 -0.070 0.000 1.258 109 W CA 0.457 57.730 57.345 -0.120 0.000 0.747 109 W CB -2.110 27.288 29.460 -0.103 0.000 2.338 109 W HN 0.421 nan 8.180 nan 0.000 1.410 110 N N 0.000 118.727 118.700 0.046 0.000 1.763 110 N HA 0.000 4.740 4.740 0.000 0.000 0.220 110 N CA 0.000 53.069 53.050 0.032 0.000 0.885 110 N CB 0.000 38.497 38.487 0.016 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667