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_A 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 0.000 177.612 177.584 0.046 0.000 1.274 25 A CA 0.000 52.062 52.037 0.041 0.000 0.836 25 A CB 0.000 19.028 19.000 0.046 0.000 0.831 26 D N 1.746 122.186 120.400 0.068 0.000 2.467 26 D HA 0.377 5.017 4.640 -0.001 0.000 0.220 26 D C 0.941 177.297 176.300 0.093 0.000 1.103 26 D CA -0.465 53.581 54.000 0.077 0.000 0.886 26 D CB 0.313 41.167 40.800 0.089 0.000 1.025 26 D HN 0.324 nan 8.370 nan 0.000 0.514 27 I N 2.968 123.583 120.570 0.075 0.000 2.315 27 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 27 I C 2.103 178.258 176.117 0.063 0.000 1.117 27 I CA 0.637 61.996 61.300 0.099 0.000 1.404 27 I CB -0.847 37.209 38.000 0.093 0.000 1.071 27 I HN 0.559 nan 8.210 nan 0.000 0.419 28 N N 0.735 119.461 118.700 0.043 0.000 2.120 28 N HA -0.275 4.464 4.740 -0.001 0.000 0.188 28 N C 2.094 177.594 175.510 -0.017 0.000 1.024 28 N CA 1.592 54.645 53.050 0.005 0.000 0.852 28 N CB -0.120 38.383 38.487 0.026 0.000 1.003 28 N HN 0.397 nan 8.380 nan 0.000 0.424 29 H N -0.188 118.849 119.070 -0.055 0.000 2.357 29 H HA 0.062 4.617 4.556 -0.001 0.000 0.301 29 H C 1.981 177.253 175.328 -0.094 0.000 1.082 29 H CA 2.110 58.123 56.048 -0.059 0.000 1.342 29 H CB -0.753 28.993 29.762 -0.027 0.000 1.389 29 H HN 0.296 nan 8.280 nan 0.000 0.511 30 G N 0.165 108.851 108.800 -0.191 0.000 2.440 30 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.218 30 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.218 30 G C 1.671 176.246 174.900 -0.541 0.000 1.154 30 G CA 0.889 45.850 45.100 -0.233 0.000 0.767 30 G HN 0.604 nan 8.290 nan 0.000 0.552 31 E N 0.581 120.268 120.200 -0.855 0.000 2.058 31 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 31 E C 2.344 178.592 176.600 -0.587 0.000 0.997 31 E CA 1.298 56.876 56.400 -1.370 0.000 0.801 31 E CB -0.072 29.134 29.700 -0.822 0.000 0.746 31 E HN 0.332 nan 8.360 nan 0.000 0.450 32 N N 0.137 118.622 118.700 -0.358 0.000 2.120 32 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 32 N C 1.921 177.310 175.510 -0.203 0.000 1.024 32 N CA 1.216 54.142 53.050 -0.206 0.000 0.852 32 N CB -0.383 38.034 38.487 -0.117 0.000 1.003 32 N HN 0.076 nan 8.380 nan 0.000 0.424 33 V N 1.050 120.769 119.914 -0.325 0.000 2.332 33 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 33 V C 2.001 178.024 176.094 -0.119 0.000 1.055 33 V CA 1.335 63.493 62.300 -0.236 0.000 1.038 33 V CB -0.689 30.960 31.823 -0.290 0.000 0.651 33 V HN 0.155 nan 8.190 nan 0.000 0.450 34 F N 1.219 121.022 119.950 -0.246 0.000 2.102 34 F HA -0.218 4.308 4.527 -0.000 0.000 0.298 34 F C 2.526 178.296 175.800 -0.049 0.000 1.105 34 F CA 2.281 60.218 58.000 -0.104 0.000 1.239 34 F CB -0.468 38.514 39.000 -0.030 0.000 0.991 34 F HN 0.102 nan 8.300 nan 0.000 0.474 35 T N 0.328 114.948 114.554 0.110 0.000 2.684 35 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 35 T C 2.120 176.807 174.700 -0.022 0.000 1.036 35 T CA 1.551 63.689 62.100 0.064 0.000 1.148 35 T CB -0.823 68.070 68.868 0.041 0.000 0.863 35 T HN 0.372 nan 8.240 nan 0.000 0.436 36 A N 1.469 124.264 122.820 -0.042 0.000 2.014 36 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 36 A C 2.127 179.694 177.584 -0.029 0.000 1.163 36 A CA 1.166 53.186 52.037 -0.029 0.000 0.652 36 A CB -0.154 18.834 19.000 -0.020 0.000 0.808 36 A HN 0.490 nan 8.150 nan 0.000 0.449 37 N N -2.375 116.272 118.700 -0.088 0.000 2.266 37 N HA 0.052 4.792 4.740 -0.001 0.000 0.217 37 N C 0.730 176.145 175.510 -0.158 0.000 1.211 37 N CA 0.918 53.941 53.050 -0.045 0.000 0.881 37 N CB 0.714 39.158 38.487 -0.072 0.000 1.153 37 N HN 0.489 nan 8.380 nan 0.000 0.489 38 C N -0.004 119.047 119.300 -0.416 0.000 3.294 38 C HA 0.148 4.608 4.460 -0.001 0.000 0.441 38 C C 2.670 177.310 174.990 -0.584 0.000 1.364 38 C CA -0.071 58.580 59.018 -0.612 0.000 2.059 38 C CB -0.406 26.608 27.740 -1.209 0.000 2.925 38 C HN 0.411 nan 8.230 nan 0.000 0.633 39 S N 2.792 118.198 115.700 -0.489 0.000 2.399 39 S HA -0.096 4.374 4.470 -0.001 0.000 0.231 39 S C 1.966 176.519 174.600 -0.079 0.000 1.022 39 S CA 1.411 59.521 58.200 -0.150 0.000 0.983 39 S CB -0.551 62.677 63.200 0.046 0.000 0.803 39 S HN 0.620 nan 8.310 nan 0.000 0.480 40 A N 0.552 123.313 122.820 -0.098 0.000 1.948 40 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 40 A C 2.333 179.853 177.584 -0.107 0.000 1.177 40 A CA 1.790 53.783 52.037 -0.073 0.000 0.636 40 A CB -1.263 17.703 19.000 -0.056 0.000 0.815 40 A HN 0.739 nan 8.150 nan 0.000 0.449 41 C N -3.034 116.153 119.300 -0.187 0.000 2.935 41 C HA 0.290 4.750 4.460 -0.001 0.000 0.308 41 C C 1.449 176.214 174.990 -0.375 0.000 1.263 41 C CA -0.001 58.828 59.018 -0.315 0.000 1.738 41 C CB -0.709 26.749 27.740 -0.469 0.000 2.237 41 C HN 0.675 nan 8.230 nan 0.000 0.600 42 H N 0.272 119.291 119.070 -0.086 0.000 2.767 42 H HA 0.386 4.941 4.556 -0.001 0.000 0.260 42 H C 0.857 176.194 175.328 0.014 0.000 1.172 42 H CA 0.153 56.170 56.048 -0.051 0.000 1.048 42 H CB -0.081 29.688 29.762 0.011 0.000 1.697 42 H HN 0.343 nan 8.280 nan 0.000 0.606 43 A N 0.553 123.447 122.820 0.124 0.000 2.565 43 A HA 0.347 4.667 4.320 -0.001 0.000 0.237 43 A C 1.603 179.195 177.584 0.013 0.000 1.053 43 A CA 1.111 53.243 52.037 0.158 0.000 0.755 43 A CB -0.349 18.715 19.000 0.107 0.000 0.980 43 A HN 0.635 nan 8.150 nan 0.000 0.506 44 G N 1.008 109.815 108.800 0.012 0.000 2.168 44 G HA2 0.118 4.077 3.960 -0.001 0.000 0.263 44 G HA3 0.118 4.077 3.960 -0.001 0.000 0.263 44 G C 1.690 176.298 174.900 -0.486 0.000 0.977 44 G CA 1.092 46.152 45.100 -0.067 0.000 0.659 44 G HN 2.876 nan 8.290 nan 0.000 0.533 45 G N -1.548 106.577 108.800 -1.125 0.000 2.159 45 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.256 45 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.256 45 G C 0.387 174.911 174.900 -0.627 0.000 0.977 45 G CA 0.853 44.931 45.100 -1.703 0.000 0.652 45 G HN 0.940 nan 8.290 nan 0.000 0.531 46 N N 0.152 118.670 118.700 -0.303 0.000 2.495 46 N HA 0.498 5.238 4.740 -0.001 0.000 0.294 46 N C -0.336 175.187 175.510 0.023 0.000 1.276 46 N CA -0.412 52.569 53.050 -0.115 0.000 0.973 46 N CB 0.422 38.860 38.487 -0.082 0.000 1.143 46 N HN 0.229 nan 8.380 nan 0.000 0.589 47 N N 0.101 118.810 118.700 0.014 0.000 2.533 47 N HA 0.152 4.892 4.740 -0.001 0.000 0.289 47 N C 0.156 175.632 175.510 -0.057 0.000 1.103 47 N CA -0.209 52.845 53.050 0.007 0.000 0.877 47 N CB 1.115 39.656 38.487 0.090 0.000 1.419 47 N HN 0.098 nan 8.380 nan 0.000 0.517 48 V N 3.969 123.816 119.914 -0.113 0.000 2.515 48 V HA -0.099 4.021 4.120 -0.001 0.000 0.250 48 V C 1.969 178.025 176.094 -0.064 0.000 1.058 48 V CA 1.454 63.705 62.300 -0.082 0.000 1.064 48 V CB -0.245 31.521 31.823 -0.095 0.000 0.675 48 V HN 0.677 nan 8.190 nan 0.000 0.461 49 I N -1.491 119.035 120.570 -0.073 0.000 2.927 49 I HA 0.084 4.254 4.170 -0.001 0.000 0.268 49 I C 0.740 176.843 176.117 -0.022 0.000 1.153 49 I CA 0.720 61.993 61.300 -0.045 0.000 1.459 49 I CB 0.205 38.176 38.000 -0.049 0.000 1.149 49 I HN 0.214 nan 8.210 nan 0.000 0.443 50 M N 1.013 120.606 119.600 -0.012 0.000 2.066 50 M HA 0.289 4.769 4.480 -0.001 0.000 0.264 50 M C -2.093 174.213 176.300 0.011 0.000 0.886 50 M CA -1.797 53.507 55.300 0.006 0.000 0.810 50 M CB 0.562 33.175 32.600 0.023 0.000 1.451 50 M HN -0.235 nan 8.290 nan 0.000 0.373 51 P HA -0.155 nan 4.420 nan 0.000 0.217 51 P C 0.853 178.156 177.300 0.006 0.000 1.148 51 P CA 1.499 64.599 63.100 -0.001 0.000 0.828 51 P CB 0.332 32.028 31.700 -0.006 0.000 0.783 52 E N -0.563 119.643 120.200 0.010 0.000 2.274 52 E HA -0.076 4.274 4.350 -0.001 0.000 0.194 52 E C 0.440 177.051 176.600 0.019 0.000 0.996 52 E CA 0.632 57.040 56.400 0.012 0.000 0.840 52 E CB -0.145 29.562 29.700 0.012 0.000 0.772 52 E HN 0.213 nan 8.360 nan 0.000 0.491 53 K N 2.413 122.832 120.400 0.031 0.000 2.518 53 K HA 0.075 4.395 4.320 -0.001 0.000 0.244 53 K C 0.169 176.800 176.600 0.051 0.000 1.232 53 K CA 0.056 56.369 56.287 0.045 0.000 1.189 53 K CB 0.004 32.541 32.500 0.063 0.000 1.737 53 K HN 0.146 nan 8.250 nan 0.000 0.333 54 T N -2.608 111.957 114.554 0.019 0.000 2.732 54 T HA 0.283 4.632 4.350 -0.001 0.000 0.287 54 T C 1.162 175.840 174.700 -0.036 0.000 0.993 54 T CA -0.633 61.458 62.100 -0.016 0.000 0.966 54 T CB 0.748 69.591 68.868 -0.041 0.000 1.047 54 T HN 0.317 nan 8.240 nan 0.000 0.527 55 L N 0.384 121.540 121.223 -0.112 0.000 2.791 55 L HA 0.217 4.556 4.340 -0.001 0.000 0.239 55 L C 0.852 177.833 176.870 0.184 0.000 1.203 55 L CA -0.383 54.450 54.840 -0.011 0.000 1.002 55 L CB -0.332 41.681 42.059 -0.078 0.000 1.295 55 L HN 0.553 nan 8.230 nan 0.000 0.504 56 Q N 0.433 120.287 119.800 0.090 0.000 2.260 56 Q HA 0.180 4.519 4.340 -0.001 0.000 0.238 56 Q C 0.801 176.853 176.000 0.087 0.000 0.948 56 Q CA -0.195 55.692 55.803 0.140 0.000 0.895 56 Q CB 1.602 30.390 28.738 0.083 0.000 1.218 56 Q HN 0.150 nan 8.270 nan 0.000 0.470 57 K N 0.923 121.364 120.400 0.068 0.000 2.063 57 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 57 K C 1.321 177.935 176.600 0.025 0.000 1.048 57 K CA 1.864 58.171 56.287 0.033 0.000 0.928 57 K CB 0.023 32.531 32.500 0.013 0.000 0.713 57 K HN 0.649 nan 8.250 nan 0.000 0.442 58 D N 1.098 121.513 120.400 0.024 0.000 2.097 58 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 58 D C 1.809 178.120 176.300 0.018 0.000 0.989 58 D CA 1.722 55.733 54.000 0.017 0.000 0.827 58 D CB -0.411 40.398 40.800 0.015 0.000 0.966 58 D HN 0.144 nan 8.370 nan 0.000 0.456 59 A N 0.665 123.498 122.820 0.021 0.000 1.898 59 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 59 A C 2.668 180.265 177.584 0.022 0.000 1.181 59 A CA 1.094 53.143 52.037 0.020 0.000 0.620 59 A CB -0.879 18.133 19.000 0.019 0.000 0.819 59 A HN 0.282 nan 8.150 nan 0.000 0.442 60 L N -0.335 120.904 121.223 0.026 0.000 2.012 60 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 60 L C 2.903 179.784 176.870 0.018 0.000 1.073 60 L CA 1.662 56.517 54.840 0.025 0.000 0.748 60 L CB -0.539 41.539 42.059 0.031 0.000 0.891 60 L HN 0.332 nan 8.230 nan 0.000 0.431 61 S N -0.908 114.801 115.700 0.015 0.000 2.368 61 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 61 S C 1.976 176.581 174.600 0.008 0.000 1.030 61 S CA 1.850 60.056 58.200 0.009 0.000 0.999 61 S CB -0.402 62.802 63.200 0.006 0.000 0.844 61 S HN 0.445 nan 8.310 nan 0.000 0.459 62 T N 2.590 117.151 114.554 0.010 0.000 2.803 62 T HA -0.047 4.302 4.350 -0.001 0.000 0.269 62 T C 1.264 175.971 174.700 0.011 0.000 1.052 62 T CA 0.992 63.098 62.100 0.010 0.000 1.136 62 T CB -0.255 68.620 68.868 0.011 0.000 0.864 62 T HN 0.358 nan 8.240 nan 0.000 0.467 63 N N 1.073 119.782 118.700 0.014 0.000 2.268 63 N HA 0.038 4.778 4.740 -0.001 0.000 0.204 63 N C -0.163 175.355 175.510 0.014 0.000 1.124 63 N CA 0.080 53.140 53.050 0.017 0.000 0.838 63 N CB 0.386 38.888 38.487 0.025 0.000 0.994 63 N HN 0.247 nan 8.380 nan 0.000 0.489 64 Q N -0.280 119.525 119.800 0.008 0.000 2.475 64 Q HA -0.176 4.164 4.340 -0.001 0.000 0.280 64 Q C 0.321 176.325 176.000 0.007 0.000 1.234 64 Q CA 0.723 56.527 55.803 0.002 0.000 0.873 64 Q CB -1.281 27.452 28.738 -0.008 0.000 1.256 64 Q HN 0.416 nan 8.270 nan 0.000 0.475 65 M N -1.337 118.272 119.600 0.016 0.000 2.313 65 M HA 0.117 4.597 4.480 -0.001 0.000 0.273 65 M C 0.652 176.965 176.300 0.022 0.000 1.049 65 M CA -0.023 55.292 55.300 0.025 0.000 1.004 65 M CB -0.059 32.561 32.600 0.034 0.000 1.461 65 M HN 0.063 nan 8.290 nan 0.000 0.514 66 N N 2.756 121.464 118.700 0.014 0.000 3.303 66 N HA 0.112 4.851 4.740 -0.001 0.000 0.304 66 N C -0.917 174.596 175.510 0.004 0.000 1.302 66 N CA 0.060 53.116 53.050 0.009 0.000 1.213 66 N CB 0.155 38.644 38.487 0.004 0.000 1.481 66 N HN 0.235 nan 8.380 nan 0.000 0.546 67 S N -1.884 113.822 115.700 0.010 0.000 2.552 67 S HA 0.224 4.694 4.470 -0.001 0.000 0.272 67 S C 0.649 175.261 174.600 0.021 0.000 1.150 67 S CA -0.803 57.403 58.200 0.010 0.000 0.849 67 S CB 0.706 63.910 63.200 0.007 0.000 1.113 67 S HN -0.154 nan 8.310 nan 0.000 0.458 68 V N 2.441 122.367 119.914 0.020 0.000 2.332 68 V HA -0.032 4.087 4.120 -0.001 0.000 0.248 68 V C 2.746 178.869 176.094 0.049 0.000 1.055 68 V CA 2.694 65.013 62.300 0.032 0.000 1.038 68 V CB -1.430 30.409 31.823 0.027 0.000 0.651 68 V HN 1.069 nan 8.190 nan 0.000 0.450 69 G N -0.518 108.308 108.800 0.044 0.000 2.418 69 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 69 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 69 G C 1.753 176.703 174.900 0.083 0.000 1.158 69 G CA 1.036 46.172 45.100 0.060 0.000 0.771 69 G HN 0.614 nan 8.290 nan 0.000 0.545 70 A N 0.559 123.413 122.820 0.056 0.000 1.930 70 A HA 0.128 4.447 4.320 -0.001 0.000 0.217 70 A C 2.393 180.046 177.584 0.114 0.000 1.175 70 A CA 1.140 53.217 52.037 0.067 0.000 0.627 70 A CB -0.287 18.731 19.000 0.029 0.000 0.815 70 A HN 0.375 nan 8.150 nan 0.000 0.443 71 I N 0.372 120.995 120.570 0.088 0.000 2.252 71 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 71 I C 2.867 179.046 176.117 0.103 0.000 1.102 71 I CA 1.743 63.095 61.300 0.088 0.000 1.385 71 I CB -0.625 37.414 38.000 0.065 0.000 1.064 71 I HN 0.530 nan 8.210 nan 0.000 0.414 72 T N -1.218 113.400 114.554 0.106 0.000 2.720 72 T HA -0.309 4.041 4.350 -0.001 0.000 0.268 72 T C 1.926 176.703 174.700 0.128 0.000 1.037 72 T CA 1.403 63.564 62.100 0.102 0.000 1.144 72 T CB -0.948 67.976 68.868 0.093 0.000 0.864 72 T HN 0.395 nan 8.240 nan 0.000 0.444 73 Y N 1.848 122.175 120.300 0.044 0.000 2.145 73 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 73 Y C 2.958 178.894 175.900 0.061 0.000 1.145 73 Y CA 1.992 60.121 58.100 0.048 0.000 1.148 73 Y CB -0.383 38.100 38.460 0.038 0.000 0.981 73 Y HN 0.304 nan 8.280 nan 0.000 0.507 74 Q N -0.662 119.280 119.800 0.237 0.000 2.119 74 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 74 Q C 2.097 178.169 176.000 0.120 0.000 0.972 74 Q CA 1.927 57.832 55.803 0.171 0.000 0.847 74 Q CB -0.206 28.634 28.738 0.171 0.000 0.903 74 Q HN 0.402 nan 8.270 nan 0.000 0.433 75 V N 0.298 120.274 119.914 0.104 0.000 2.343 75 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 75 V C 2.189 178.386 176.094 0.171 0.000 1.051 75 V CA 2.174 64.541 62.300 0.112 0.000 1.036 75 V CB -0.774 31.051 31.823 0.004 0.000 0.654 75 V HN 0.489 nan 8.190 nan 0.000 0.451 76 T N 0.263 114.853 114.554 0.059 0.000 2.737 76 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 76 T C 1.619 176.297 174.700 -0.036 0.000 1.038 76 T CA 1.572 63.680 62.100 0.012 0.000 1.144 76 T CB -0.231 68.596 68.868 -0.068 0.000 0.866 76 T HN 0.439 nan 8.240 nan 0.000 0.434 77 N N 0.150 118.774 118.700 -0.126 0.000 2.282 77 N HA 0.252 4.992 4.740 -0.001 0.000 0.185 77 N C 0.988 176.468 175.510 -0.049 0.000 1.099 77 N CA 0.576 53.530 53.050 -0.160 0.000 0.878 77 N CB 0.791 39.041 38.487 -0.395 0.000 0.993 77 N HN 0.502 nan 8.380 nan 0.000 0.481 78 G N 1.611 110.431 108.800 0.033 0.000 2.860 78 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.553 78 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.553 78 G C -0.680 174.267 174.900 0.078 0.000 1.439 78 G CA -0.314 44.829 45.100 0.073 0.000 0.879 78 G HN 0.378 nan 8.290 nan 0.000 0.545 79 K N 0.877 121.330 120.400 0.088 0.000 2.587 79 K HA 0.493 4.812 4.320 -0.001 0.000 0.256 79 K C 0.745 177.387 176.600 0.069 0.000 0.974 79 K CA 0.369 56.709 56.287 0.088 0.000 0.855 79 K CB 0.584 33.152 32.500 0.112 0.000 1.292 79 K HN 1.048 nan 8.250 nan 0.000 0.444 80 N N 1.746 120.478 118.700 0.052 0.000 1.194 80 N HA -0.339 4.401 4.740 -0.001 0.000 0.131 80 N C 0.645 176.173 175.510 0.029 0.000 0.688 80 N CA 2.449 55.522 53.050 0.038 0.000 0.927 80 N CB -1.479 37.032 38.487 0.040 0.000 1.224 80 N HN 0.715 nan 8.380 nan 0.000 0.529 81 A N 0.591 123.428 122.820 0.027 0.000 2.238 81 A HA 0.201 4.520 4.320 -0.001 0.000 0.208 81 A C 1.068 178.666 177.584 0.024 0.000 1.177 81 A CA 0.347 52.393 52.037 0.015 0.000 0.804 81 A CB -0.282 18.721 19.000 0.005 0.000 0.823 81 A HN 0.468 nan 8.150 nan 0.000 0.482 82 M N 2.206 121.839 119.600 0.056 0.000 2.146 82 M HA 0.309 4.789 4.480 -0.001 0.000 0.352 82 M C -2.453 173.894 176.300 0.078 0.000 1.343 82 M CA -2.259 53.099 55.300 0.097 0.000 1.115 82 M CB 1.167 33.866 32.600 0.164 0.000 1.657 82 M HN -0.046 nan 8.290 nan 0.000 0.471 83 P HA 0.222 nan 4.420 nan 0.000 0.273 83 P C -1.337 175.899 177.300 -0.107 0.000 1.250 83 P CA -0.399 62.639 63.100 -0.104 0.000 0.793 83 P CB 0.408 31.949 31.700 -0.265 0.000 1.011 84 A N 0.396 123.106 122.820 -0.183 0.000 2.316 84 A HA 0.507 4.826 4.320 -0.001 0.000 0.284 84 A C -0.178 177.218 177.584 -0.314 0.000 1.115 84 A CA -0.277 51.700 52.037 -0.102 0.000 0.812 84 A CB -0.326 18.631 19.000 -0.071 0.000 1.064 84 A HN 0.460 nan 8.150 nan 0.000 0.489 85 F N 0.790 120.727 119.950 -0.022 0.000 2.746 85 F HA 0.228 4.755 4.527 -0.000 0.000 0.320 85 F C 2.122 177.913 175.800 -0.016 0.000 1.097 85 F CA 0.310 58.301 58.000 -0.015 0.000 1.195 85 F CB 0.224 39.220 39.000 -0.006 0.000 1.056 85 F HN 0.695 nan 8.300 nan 0.000 0.562 86 G N 0.486 109.347 108.800 0.102 0.000 2.469 86 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.220 86 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.220 86 G C 1.967 176.887 174.900 0.034 0.000 1.136 86 G CA 1.090 46.221 45.100 0.051 0.000 0.759 86 G HN 0.478 nan 8.290 nan 0.000 0.562 87 G N -0.695 108.111 108.800 0.009 0.000 2.623 87 G HA2 0.027 3.986 3.960 -0.001 0.000 0.214 87 G HA3 0.027 3.986 3.960 -0.001 0.000 0.214 87 G C 1.715 176.624 174.900 0.016 0.000 1.138 87 G CA 0.503 45.603 45.100 0.001 0.000 0.794 87 G HN 0.440 nan 8.290 nan 0.000 0.535 88 R N -1.196 119.328 120.500 0.040 0.000 2.195 88 R HA 0.385 4.725 4.340 -0.001 0.000 0.197 88 R C 0.104 176.461 176.300 0.094 0.000 0.990 88 R CA 0.049 56.186 56.100 0.062 0.000 1.048 88 R CB 0.104 30.452 30.300 0.080 0.000 0.997 88 R HN 0.206 nan 8.270 nan 0.000 0.502 89 L N 0.933 122.226 121.223 0.115 0.000 2.354 89 L HA 0.364 4.704 4.340 -0.001 0.000 0.269 89 L C 0.060 176.979 176.870 0.081 0.000 1.005 89 L CA -0.954 53.950 54.840 0.106 0.000 0.819 89 L CB 1.996 44.127 42.059 0.121 0.000 1.311 89 L HN 0.068 nan 8.230 nan 0.000 0.423 90 S N -0.713 115.033 115.700 0.077 0.000 2.614 90 S HA 0.110 4.579 4.470 -0.001 0.000 0.265 90 S C 0.488 175.126 174.600 0.063 0.000 1.303 90 S CA -0.587 57.650 58.200 0.063 0.000 1.000 90 S CB 1.112 64.347 63.200 0.059 0.000 0.935 90 S HN 0.615 nan 8.310 nan 0.000 0.551 91 D N 0.979 121.409 120.400 0.051 0.000 2.123 91 D HA -0.101 4.539 4.640 -0.001 0.000 0.196 91 D C 1.298 177.633 176.300 0.058 0.000 0.992 91 D CA 1.488 55.517 54.000 0.049 0.000 0.833 91 D CB -0.430 40.394 40.800 0.040 0.000 0.954 91 D HN 0.622 nan 8.370 nan 0.000 0.455 92 D N 0.578 121.014 120.400 0.060 0.000 2.117 92 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 92 D C 1.562 177.930 176.300 0.114 0.000 0.987 92 D CA 0.776 54.820 54.000 0.072 0.000 0.829 92 D CB -0.307 40.524 40.800 0.052 0.000 0.961 92 D HN 0.137 nan 8.370 nan 0.000 0.460 93 D N 0.277 120.758 120.400 0.136 0.000 2.133 93 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 93 D C 2.248 178.589 176.300 0.069 0.000 0.997 93 D CA 0.622 54.710 54.000 0.147 0.000 0.840 93 D CB -0.245 40.630 40.800 0.125 0.000 0.947 93 D HN 0.299 nan 8.370 nan 0.000 0.452 94 I N 0.349 120.957 120.570 0.063 0.000 2.286 94 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 94 I C 2.399 178.549 176.117 0.056 0.000 1.104 94 I CA 0.743 62.070 61.300 0.046 0.000 1.397 94 I CB -0.130 37.900 38.000 0.050 0.000 1.072 94 I HN -0.075 nan 8.210 nan 0.000 0.417 95 E N 1.654 121.893 120.200 0.064 0.000 2.058 95 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 95 E C 1.663 178.305 176.600 0.071 0.000 0.997 95 E CA 1.981 58.419 56.400 0.064 0.000 0.801 95 E CB -0.083 29.652 29.700 0.059 0.000 0.746 95 E HN 0.353 nan 8.360 nan 0.000 0.450 96 D N -0.244 120.207 120.400 0.085 0.000 2.117 96 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 96 D C 2.016 178.370 176.300 0.091 0.000 0.987 96 D CA 1.242 55.298 54.000 0.093 0.000 0.829 96 D CB -0.535 40.348 40.800 0.138 0.000 0.961 96 D HN 0.174 nan 8.370 nan 0.000 0.460 97 V N 0.844 120.800 119.914 0.070 0.000 2.427 97 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 97 V C 2.215 178.423 176.094 0.190 0.000 1.051 97 V CA 1.950 64.331 62.300 0.134 0.000 1.048 97 V CB -0.433 31.437 31.823 0.079 0.000 0.666 97 V HN 0.183 nan 8.190 nan 0.000 0.456 98 A N -0.828 122.061 122.820 0.114 0.000 1.902 98 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 98 A C 2.444 180.067 177.584 0.065 0.000 1.181 98 A CA 2.323 54.414 52.037 0.090 0.000 0.623 98 A CB -0.753 18.287 19.000 0.067 0.000 0.818 98 A HN 0.578 nan 8.150 nan 0.000 0.443 99 S N -1.066 114.674 115.700 0.068 0.000 2.383 99 S HA -0.105 4.365 4.470 -0.001 0.000 0.227 99 S C 1.646 176.253 174.600 0.012 0.000 1.026 99 S CA 1.304 59.524 58.200 0.033 0.000 0.981 99 S CB -0.517 62.709 63.200 0.044 0.000 0.818 99 S HN 0.630 nan 8.310 nan 0.000 0.472 100 F N 2.799 122.698 119.950 -0.085 0.000 2.095 100 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 100 F C 2.155 177.795 175.800 -0.266 0.000 1.104 100 F CA 1.085 58.986 58.000 -0.165 0.000 1.232 100 F CB -0.714 38.207 39.000 -0.132 0.000 0.987 100 F HN -0.042 nan 8.300 nan 0.000 0.475 101 V N 0.947 120.730 119.914 -0.218 0.000 2.287 101 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 101 V C 2.546 178.437 176.094 -0.339 0.000 1.053 101 V CA 2.201 64.345 62.300 -0.260 0.000 1.027 101 V CB -0.763 31.120 31.823 0.100 0.000 0.646 101 V HN 0.413 nan 8.190 nan 0.000 0.447 102 L N -0.401 120.695 121.223 -0.211 0.000 2.093 102 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 102 L C 2.704 179.402 176.870 -0.286 0.000 1.085 102 L CA 1.681 56.411 54.840 -0.183 0.000 0.755 102 L CB -0.643 41.359 42.059 -0.095 0.000 0.904 102 L HN 0.396 nan 8.230 nan 0.000 0.435 103 S N -0.685 114.805 115.700 -0.351 0.000 2.368 103 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 103 S C 2.030 176.284 174.600 -0.577 0.000 1.030 103 S CA 1.230 59.201 58.200 -0.381 0.000 0.999 103 S CB -0.024 62.985 63.200 -0.318 0.000 0.844 103 S HN 0.387 nan 8.310 nan 0.000 0.459 104 Q N 0.616 119.821 119.800 -0.991 0.000 2.119 104 Q HA -0.027 4.312 4.340 -0.001 0.000 0.201 104 Q C 2.504 177.824 176.000 -1.133 0.000 0.972 104 Q CA 1.305 56.272 55.803 -1.393 0.000 0.847 104 Q CB -0.980 26.126 28.738 -2.720 0.000 0.903 104 Q HN 0.600 nan 8.270 nan 0.000 0.433 105 S N 0.646 115.885 115.700 -0.768 0.000 2.383 105 S HA -0.153 4.317 4.470 -0.001 0.000 0.229 105 S C 1.675 176.155 174.600 -0.200 0.000 1.030 105 S CA 0.945 58.985 58.200 -0.266 0.000 1.002 105 S CB 0.090 63.248 63.200 -0.070 0.000 0.829 105 S HN 0.242 nan 8.310 nan 0.000 0.467 106 E N 0.994 121.050 120.200 -0.241 0.000 2.204 106 E HA -0.064 4.286 4.350 -0.001 0.000 0.195 106 E C 1.346 177.854 176.600 -0.153 0.000 0.990 106 E CA 0.937 57.239 56.400 -0.164 0.000 0.821 106 E CB -0.112 29.493 29.700 -0.159 0.000 0.750 106 E HN 0.629 nan 8.360 nan 0.000 0.477 107 K N 0.059 120.327 120.400 -0.220 0.000 2.437 107 K HA 0.188 4.507 4.320 -0.001 0.000 0.205 107 K C 0.266 176.796 176.600 -0.116 0.000 1.026 107 K CA 0.023 56.210 56.287 -0.167 0.000 1.153 107 K CB 0.581 32.959 32.500 -0.202 0.000 0.863 107 K HN -0.179 nan 8.250 nan 0.000 0.502 108 S N 0.260 115.913 115.700 -0.079 0.000 3.473 108 S HA -0.172 4.297 4.470 -0.001 0.000 0.339 108 S C -0.474 174.237 174.600 0.186 0.000 1.148 108 S CA 0.987 59.225 58.200 0.063 0.000 0.969 108 S CB -1.602 61.628 63.200 0.049 0.000 0.936 108 S HN 0.706 nan 8.310 nan 0.000 0.530 109 W N -0.610 120.621 121.300 -0.114 0.000 4.233 109 W HA -0.256 4.404 4.660 -0.001 0.000 0.328 109 W C 0.388 176.864 176.519 -0.073 0.000 1.212 109 W CA 0.473 57.746 57.345 -0.120 0.000 0.752 109 W CB -2.277 27.122 29.460 -0.102 0.000 2.277 109 W HN 0.412 nan 8.180 nan 0.000 1.465 110 N N 0.000 118.733 118.700 0.055 0.000 1.763 110 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 110 N CA 0.000 53.074 53.050 0.039 0.000 0.885 110 N CB 0.000 38.494 38.487 0.012 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667