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 2zwf_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXXXXX XGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHXD PVPTPRAAAR AAVDELQGAP LLP 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.646 177.584 0.103 0.000 1.274 40 A CA 0.000 52.081 52.037 0.073 0.000 0.836 40 A CB 0.000 19.037 19.000 0.061 0.000 0.831 41 A N 2.654 125.558 122.820 0.140 0.000 2.386 41 A HA 0.687 5.006 4.320 -0.002 0.000 0.246 41 A C -1.961 175.730 177.584 0.178 0.000 1.089 41 A CA -0.650 51.513 52.037 0.210 0.000 0.790 41 A CB -0.877 18.303 19.000 0.300 0.000 1.042 41 A HN 0.645 nan 8.150 nan 0.000 0.497 42 P HA 0.140 nan 4.420 nan 0.000 0.270 42 P C -0.259 177.163 177.300 0.203 0.000 1.227 42 P CA -0.200 62.938 63.100 0.063 0.000 0.788 42 P CB 0.319 31.868 31.700 -0.252 0.000 0.926 43 E N 0.152 120.441 120.200 0.147 0.000 2.408 43 E HA 0.096 4.445 4.350 -0.002 0.000 0.259 43 E C 0.416 177.183 176.600 0.277 0.000 1.110 43 E CA 0.049 56.551 56.400 0.170 0.000 0.929 43 E CB 0.096 29.861 29.700 0.108 0.000 0.971 43 E HN 0.504 nan 8.360 nan 0.000 0.438 44 S N 0.893 116.698 115.700 0.175 0.000 2.589 44 S HA 0.461 4.930 4.470 -0.002 0.000 0.265 44 S C -0.040 174.682 174.600 0.202 0.000 1.342 44 S CA -0.525 57.739 58.200 0.106 0.000 1.005 44 S CB 0.098 63.275 63.200 -0.040 0.000 0.909 44 S HN 0.442 nan 8.310 nan 0.000 0.555 45 F N -1.864 118.114 119.950 0.047 0.000 2.662 45 F HA 0.825 5.351 4.527 -0.002 0.000 0.312 45 F C -1.453 174.358 175.800 0.018 0.000 1.113 45 F CA -1.065 56.949 58.000 0.023 0.000 0.951 45 F CB 1.647 40.653 39.000 0.009 0.000 1.344 45 F HN 0.576 nan 8.300 nan 0.000 0.462 46 D N 0.981 121.492 120.400 0.185 0.000 2.738 46 D HA 0.352 4.991 4.640 -0.002 0.000 0.218 46 D C -1.591 174.807 176.300 0.163 0.000 1.345 46 D CA -0.023 54.034 54.000 0.095 0.000 0.943 46 D CB 1.857 42.654 40.800 -0.004 0.000 1.514 46 D HN 0.954 nan 8.370 nan 0.000 0.585 47 E N 0.507 120.823 120.200 0.194 0.000 2.445 47 E HA 0.587 4.936 4.350 -0.002 0.000 0.279 47 E C -1.429 175.261 176.600 0.150 0.000 1.018 47 E CA -1.055 55.437 56.400 0.154 0.000 0.816 47 E CB 1.246 31.042 29.700 0.159 0.000 1.356 47 E HN 0.035 nan 8.360 nan 0.000 0.462 48 V N 1.872 121.861 119.914 0.125 0.000 2.350 48 V HA 0.301 4.420 4.120 -0.002 0.000 0.276 48 V C -1.270 174.924 176.094 0.166 0.000 1.028 48 V CA -0.478 61.894 62.300 0.120 0.000 0.860 48 V CB 0.297 32.161 31.823 0.067 0.000 0.990 48 V HN 0.623 nan 8.190 nan 0.000 0.453 49 Y N 4.564 124.890 120.300 0.043 0.000 2.331 49 Y HA 0.429 4.978 4.550 -0.002 0.000 0.334 49 Y C 0.677 176.592 175.900 0.026 0.000 0.960 49 Y CA -1.323 56.795 58.100 0.030 0.000 1.130 49 Y CB 1.140 39.618 38.460 0.031 0.000 1.164 49 Y HN 0.725 nan 8.280 nan 0.000 0.458 50 K N 5.024 125.104 120.400 -0.533 0.000 3.156 50 K HA -0.246 4.073 4.320 -0.002 0.000 0.266 50 K C 0.892 177.406 176.600 -0.143 0.000 0.966 50 K CA 1.024 57.080 56.287 -0.386 0.000 0.719 50 K CB -1.657 30.541 32.500 -0.502 0.000 1.333 50 K HN 1.351 nan 8.250 nan 0.000 0.468 51 G N -0.303 108.451 108.800 -0.076 0.000 2.184 51 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.264 51 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.264 51 G C -0.002 174.907 174.900 0.015 0.000 0.975 51 G CA 0.802 45.889 45.100 -0.023 0.000 0.642 51 G HN 0.441 nan 8.290 nan 0.000 0.536 52 R N -0.655 119.874 120.500 0.047 0.000 2.740 52 R HA 0.604 4.943 4.340 -0.002 0.000 0.282 52 R C 0.097 176.465 176.300 0.112 0.000 0.969 52 R CA -1.037 55.110 56.100 0.080 0.000 0.918 52 R CB 1.465 31.823 30.300 0.098 0.000 1.175 52 R HN 0.185 nan 8.270 nan 0.000 0.464 53 R N 3.327 123.884 120.500 0.094 0.000 2.248 53 R HA 0.256 4.595 4.340 -0.002 0.000 0.328 53 R C -0.340 176.039 176.300 0.132 0.000 1.067 53 R CA -0.187 55.972 56.100 0.098 0.000 0.924 53 R CB 0.208 30.541 30.300 0.056 0.000 1.013 53 R HN 0.582 nan 8.270 nan 0.000 0.454 54 I N 0.909 121.585 120.570 0.177 0.000 2.404 54 I HA 0.455 4.624 4.170 -0.002 0.000 0.293 54 I C -0.924 175.292 176.117 0.164 0.000 0.992 54 I CA -0.954 60.482 61.300 0.226 0.000 1.149 54 I CB 2.099 40.285 38.000 0.311 0.000 1.315 54 I HN 0.545 nan 8.210 nan 0.000 0.446 55 Q N 3.644 123.437 119.800 -0.013 0.000 2.397 55 Q HA 0.784 5.123 4.340 -0.002 0.000 0.275 55 Q C -0.627 174.919 176.000 -0.756 0.000 1.090 55 Q CA -0.977 54.599 55.803 -0.379 0.000 0.809 55 Q CB 2.890 31.529 28.738 -0.165 0.000 1.362 55 Q HN 0.991 nan 8.270 nan 0.000 0.431 56 G N 1.156 109.117 108.800 -1.399 0.000 2.620 56 G HA2 0.787 4.746 3.960 -0.002 0.000 0.301 56 G HA3 0.787 4.746 3.960 -0.002 0.000 0.301 56 G C -1.485 173.022 174.900 -0.655 0.000 1.347 56 G CA -0.703 43.853 45.100 -0.906 0.000 0.971 56 G HN 0.593 nan 8.290 nan 0.000 0.488 57 R N 1.144 121.090 120.500 -0.923 0.000 2.629 57 R HA 0.577 4.916 4.340 -0.002 0.000 0.266 57 R C -3.230 172.444 176.300 -1.043 0.000 1.051 57 R CA -1.687 53.972 56.100 -0.735 0.000 0.895 57 R CB 2.371 32.474 30.300 -0.328 0.000 1.246 57 R HN 0.412 nan 8.270 nan 0.000 0.459 58 P HA 0.156 nan 4.420 nan 0.000 0.272 58 P C -0.789 176.429 177.300 -0.137 0.000 1.223 58 P CA -0.095 62.886 63.100 -0.199 0.000 0.784 58 P CB 1.409 33.132 31.700 0.039 0.000 0.923 72 Y N 0.785 121.162 120.300 0.129 0.000 2.513 72 Y HA 0.608 5.157 4.550 -0.002 0.000 0.340 72 Y C -1.262 174.638 175.900 -0.000 0.000 1.055 72 Y CA -0.786 57.362 58.100 0.081 0.000 1.020 72 Y CB 1.778 40.311 38.460 0.121 0.000 1.301 72 Y HN 0.071 nan 8.280 nan 0.000 0.453 73 E N 3.822 123.864 120.200 -0.265 0.000 2.199 73 E HA 0.655 5.004 4.350 -0.002 0.000 0.269 73 E C -1.554 174.853 176.600 -0.321 0.000 0.899 73 E CA -1.063 55.178 56.400 -0.265 0.000 0.772 73 E CB 2.872 32.427 29.700 -0.241 0.000 1.155 73 E HN 0.331 nan 8.360 nan 0.000 0.408 74 V N 3.239 122.929 119.914 -0.374 0.000 2.680 74 V HA 0.514 4.633 4.120 -0.002 0.000 0.309 74 V C -1.116 174.644 176.094 -0.556 0.000 1.052 74 V CA -0.746 61.398 62.300 -0.260 0.000 0.908 74 V CB 1.100 32.916 31.823 -0.010 0.000 1.001 74 V HN 0.520 nan 8.190 nan 0.000 0.431 75 F N 2.257 122.175 119.950 -0.055 0.000 2.551 75 F HA 0.726 5.252 4.527 -0.001 0.000 0.316 75 F C -0.201 175.606 175.800 0.012 0.000 1.089 75 F CA -0.997 56.988 58.000 -0.025 0.000 0.915 75 F CB 2.154 41.120 39.000 -0.057 0.000 1.186 75 F HN 0.122 nan 8.300 nan 0.000 0.456 76 V N 2.092 122.123 119.914 0.195 0.000 2.407 76 V HA 0.264 4.383 4.120 -0.002 0.000 0.291 76 V C -0.670 175.505 176.094 0.134 0.000 1.018 76 V CA -1.119 61.270 62.300 0.149 0.000 0.842 76 V CB 1.227 33.119 31.823 0.116 0.000 0.996 76 V HN 0.823 nan 8.190 nan 0.000 0.426 77 D N 4.488 124.955 120.400 0.112 0.000 2.702 77 D HA -0.218 4.421 4.640 -0.002 0.000 0.233 77 D C 1.376 177.722 176.300 0.077 0.000 1.164 77 D CA 1.717 55.764 54.000 0.078 0.000 0.638 77 D CB -0.930 39.909 40.800 0.066 0.000 1.041 77 D HN 1.411 nan 8.370 nan 0.000 0.422 78 G N -2.333 106.528 108.800 0.101 0.000 2.179 78 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 78 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 78 G C 0.362 175.384 174.900 0.203 0.000 0.977 78 G CA 0.264 45.407 45.100 0.072 0.000 0.641 78 G HN 0.586 nan 8.290 nan 0.000 0.533 79 V N 1.300 121.348 119.914 0.223 0.000 2.394 79 V HA 0.482 4.602 4.120 -0.002 0.000 0.282 79 V C 0.752 176.960 176.094 0.191 0.000 1.031 79 V CA -0.536 61.883 62.300 0.199 0.000 0.881 79 V CB 1.732 33.622 31.823 0.111 0.000 0.982 79 V HN 0.466 nan 8.190 nan 0.000 0.451 80 Q N 2.795 122.663 119.800 0.114 0.000 2.337 80 Q HA 0.294 4.633 4.340 -0.002 0.000 0.270 80 Q C -0.867 175.063 176.000 -0.117 0.000 1.002 80 Q CA -0.290 55.377 55.803 -0.227 0.000 0.888 80 Q CB 0.939 29.541 28.738 -0.228 0.000 1.222 80 Q HN 0.647 nan 8.270 nan 0.000 0.400 81 L N 4.945 126.064 121.223 -0.173 0.000 2.287 81 L HA 0.244 4.583 4.340 -0.002 0.000 0.287 81 L C -0.679 176.184 176.870 -0.011 0.000 1.022 81 L CA -0.365 54.452 54.840 -0.038 0.000 0.814 81 L CB 1.269 43.320 42.059 -0.013 0.000 1.217 81 L HN 0.672 nan 8.230 nan 0.000 0.420 82 H N 5.085 124.151 119.070 -0.008 0.000 3.004 82 H HA 0.391 4.946 4.556 -0.001 0.000 0.316 82 H C -0.962 174.403 175.328 0.061 0.000 1.014 82 H CA 0.519 56.585 56.048 0.029 0.000 1.454 82 H CB 0.797 30.596 29.762 0.062 0.000 1.472 82 H HN 0.609 nan 8.280 nan 0.000 0.571 83 V N 3.203 122.836 119.914 -0.468 0.000 3.040 83 V HA 0.647 4.766 4.120 -0.002 0.000 0.312 83 V C -0.583 175.349 176.094 -0.271 0.000 1.115 83 V CA -1.090 61.087 62.300 -0.205 0.000 0.998 83 V CB 2.588 34.453 31.823 0.070 0.000 1.042 83 V HN 0.755 nan 8.190 nan 0.000 0.433 84 M N 2.426 121.977 119.600 -0.082 0.000 2.484 84 M HA 0.567 5.046 4.480 -0.002 0.000 0.289 84 M C -0.836 175.219 176.300 -0.409 0.000 1.206 84 M CA -0.540 54.656 55.300 -0.173 0.000 0.892 84 M CB 3.064 35.581 32.600 -0.139 0.000 1.712 84 M HN 0.874 nan 8.290 nan 0.000 0.462 85 R N 2.041 122.084 120.500 -0.763 0.000 2.346 85 R HA 0.429 4.768 4.340 -0.002 0.000 0.311 85 R C -0.953 174.975 176.300 -0.619 0.000 0.983 85 R CA -0.513 54.837 56.100 -1.251 0.000 0.880 85 R CB 0.883 30.287 30.300 -1.493 0.000 1.100 85 R HN 0.678 nan 8.270 nan 0.000 0.453 86 N N 1.980 120.365 118.700 -0.524 0.000 2.493 86 N HA 0.084 4.823 4.740 -0.002 0.000 0.275 86 N C 0.771 176.132 175.510 -0.248 0.000 1.186 86 N CA 0.237 53.114 53.050 -0.289 0.000 0.978 86 N CB 1.442 39.804 38.487 -0.209 0.000 1.184 86 N HN 0.709 nan 8.380 nan 0.000 0.487 87 A N 1.082 123.807 122.820 -0.158 0.000 1.940 87 A HA -0.248 4.071 4.320 -0.002 0.000 0.221 87 A C 1.272 178.791 177.584 -0.110 0.000 1.190 87 A CA 2.237 54.203 52.037 -0.119 0.000 0.647 87 A CB -0.567 18.386 19.000 -0.078 0.000 0.821 87 A HN 0.814 nan 8.150 nan 0.000 0.457 88 D N -2.261 118.076 120.400 -0.105 0.000 2.336 88 D HA 0.286 4.925 4.640 -0.002 0.000 0.229 88 D C 1.154 177.402 176.300 -0.086 0.000 1.061 88 D CA 1.053 55.006 54.000 -0.078 0.000 0.875 88 D CB -0.610 40.154 40.800 -0.060 0.000 0.904 88 D HN 0.911 nan 8.370 nan 0.000 0.525 89 G N -0.007 108.707 108.800 -0.143 0.000 2.217 89 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.246 89 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.246 89 G C 0.524 175.332 174.900 -0.153 0.000 0.990 89 G CA 0.440 45.460 45.100 -0.132 0.000 0.627 89 G HN 0.823 nan 8.290 nan 0.000 0.522 90 S N -0.917 114.687 115.700 -0.159 0.000 2.634 90 S HA 0.691 5.160 4.470 -0.002 0.000 0.261 90 S C -0.191 174.211 174.600 -0.330 0.000 1.271 90 S CA 0.059 58.210 58.200 -0.081 0.000 0.985 90 S CB 1.193 64.368 63.200 -0.042 0.000 0.968 90 S HN 0.631 nan 8.310 nan 0.000 0.568 91 W N -0.016 121.216 121.300 -0.113 0.000 2.882 91 W HA 0.751 5.410 4.660 -0.001 0.000 0.345 91 W C -0.254 176.181 176.519 -0.141 0.000 1.125 91 W CA -0.938 56.326 57.345 -0.136 0.000 1.167 91 W CB 1.425 30.791 29.460 -0.155 0.000 1.431 91 W HN 0.832 nan 8.180 nan 0.000 0.543 92 I N -0.342 120.249 120.570 0.035 0.000 3.174 92 I HA 0.853 5.022 4.170 -0.002 0.000 0.313 92 I C -0.301 175.770 176.117 -0.078 0.000 1.155 92 I CA -1.098 60.160 61.300 -0.070 0.000 0.977 92 I CB 1.946 39.798 38.000 -0.247 0.000 1.248 92 I HN 0.359 nan 8.210 nan 0.000 0.453 93 S N 1.205 116.863 115.700 -0.070 0.000 2.715 93 S HA 0.418 4.887 4.470 -0.002 0.000 0.307 93 S C 0.423 175.066 174.600 0.072 0.000 1.119 93 S CA -0.268 57.925 58.200 -0.012 0.000 0.937 93 S CB 1.895 65.116 63.200 0.036 0.000 1.150 93 S HN 0.706 nan 8.310 nan 0.000 0.521 94 V N 1.139 121.186 119.914 0.221 0.000 2.759 94 V HA -0.048 4.071 4.120 -0.002 0.000 0.256 94 V C 1.698 177.915 176.094 0.204 0.000 1.080 94 V CA 2.030 64.534 62.300 0.339 0.000 1.101 94 V CB -0.347 31.647 31.823 0.286 0.000 0.698 94 V HN 0.907 nan 8.190 nan 0.000 0.477 95 V N -2.724 117.269 119.914 0.132 0.000 3.596 95 V HA 0.421 4.540 4.120 -0.002 0.000 0.289 95 V C 0.932 177.079 176.094 0.087 0.000 1.336 95 V CA 0.878 63.237 62.300 0.099 0.000 1.137 95 V CB 0.327 32.196 31.823 0.076 0.000 0.966 95 V HN 0.362 nan 8.190 nan 0.000 0.428 96 S N 0.158 115.914 115.700 0.092 0.000 2.598 96 S HA 0.323 4.792 4.470 -0.002 0.000 0.209 96 S C -0.176 174.467 174.600 0.072 0.000 1.029 96 S CA -0.513 57.728 58.200 0.069 0.000 1.172 96 S CB -0.321 62.902 63.200 0.038 0.000 1.427 96 S HN 0.748 nan 8.310 nan 0.000 0.418 100 P HA 0.243 nan 4.420 nan 0.000 0.268 100 P C -0.244 177.057 177.300 0.003 0.000 1.204 100 P CA -0.330 62.764 63.100 -0.011 0.000 0.768 100 P CB 0.979 32.666 31.700 -0.022 0.000 0.842 101 V N 0.493 120.420 119.914 0.023 0.000 2.914 101 V HA 0.517 4.636 4.120 -0.002 0.000 0.314 101 V C -1.970 174.158 176.094 0.056 0.000 1.084 101 V CA -2.253 60.058 62.300 0.018 0.000 0.963 101 V CB 1.950 33.769 31.823 -0.006 0.000 1.025 101 V HN 0.238 nan 8.190 nan 0.000 0.432 102 P HA 0.036 nan 4.420 nan 0.000 0.223 102 P C 0.562 177.935 177.300 0.122 0.000 1.151 102 P CA 1.547 64.681 63.100 0.057 0.000 0.787 102 P CB 0.073 31.773 31.700 -0.001 0.000 0.788 103 T N -6.313 108.235 114.554 -0.009 0.000 2.841 103 T HA 0.449 4.798 4.350 -0.002 0.000 0.296 103 T C -2.640 171.698 174.700 -0.604 0.000 1.166 103 T CA -1.971 59.966 62.100 -0.272 0.000 1.007 103 T CB 1.968 70.656 68.868 -0.301 0.000 1.253 103 T HN -0.343 nan 8.240 nan 0.000 0.511 104 P HA 0.037 nan 4.420 nan 0.000 0.219 104 P C 1.502 178.501 177.300 -0.502 0.000 1.150 104 P CA 0.687 63.214 63.100 -0.955 0.000 0.814 104 P CB 0.083 31.006 31.700 -1.296 0.000 0.787 105 R N 0.252 120.295 120.500 -0.762 0.000 2.096 105 R HA -0.079 4.260 4.340 -0.002 0.000 0.235 105 R C 2.087 178.041 176.300 -0.577 0.000 1.127 105 R CA 1.555 56.991 56.100 -1.107 0.000 0.968 105 R CB -0.790 28.683 30.300 -1.378 0.000 0.861 105 R HN 0.047 nan 8.270 nan 0.000 0.440 106 A N 0.663 123.229 122.820 -0.423 0.000 1.933 106 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 106 A C 2.331 179.792 177.584 -0.205 0.000 1.175 106 A CA 1.607 53.474 52.037 -0.283 0.000 0.628 106 A CB -0.697 18.191 19.000 -0.188 0.000 0.814 106 A HN 0.535 nan 8.150 nan 0.000 0.444 107 A N -0.168 122.549 122.820 -0.172 0.000 1.930 107 A HA 0.200 4.519 4.320 -0.002 0.000 0.217 107 A C 2.491 180.032 177.584 -0.072 0.000 1.175 107 A CA 1.929 53.917 52.037 -0.081 0.000 0.627 107 A CB -0.959 18.024 19.000 -0.027 0.000 0.815 107 A HN 1.016 nan 8.150 nan 0.000 0.443 108 A N 0.016 122.787 122.820 -0.083 0.000 1.902 108 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 108 A C 2.246 179.780 177.584 -0.083 0.000 1.181 108 A CA 1.548 53.578 52.037 -0.011 0.000 0.623 108 A CB -0.482 18.595 19.000 0.128 0.000 0.818 108 A HN 0.554 nan 8.150 nan 0.000 0.443 109 R N -0.559 119.771 120.500 -0.282 0.000 2.081 109 R HA -0.080 4.259 4.340 -0.002 0.000 0.235 109 R C 2.442 178.648 176.300 -0.155 0.000 1.131 109 R CA 1.185 56.971 56.100 -0.524 0.000 0.960 109 R CB -0.487 29.257 30.300 -0.926 0.000 0.856 109 R HN 0.511 nan 8.270 nan 0.000 0.436 110 A N 1.250 124.007 122.820 -0.105 0.000 1.972 110 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 110 A C 2.339 179.944 177.584 0.035 0.000 1.169 110 A CA 1.617 53.647 52.037 -0.011 0.000 0.635 110 A CB -0.466 18.524 19.000 -0.018 0.000 0.810 110 A HN 0.398 nan 8.150 nan 0.000 0.446 111 A N -0.595 122.244 122.820 0.031 0.000 1.897 111 A HA 0.057 4.377 4.320 -0.002 0.000 0.215 111 A C 2.189 179.828 177.584 0.091 0.000 1.181 111 A CA 1.551 53.624 52.037 0.060 0.000 0.620 111 A CB -0.868 18.167 19.000 0.058 0.000 0.821 111 A HN 0.354 nan 8.150 nan 0.000 0.443 112 V N 0.904 120.897 119.914 0.131 0.000 2.332 112 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 112 V C 2.162 178.357 176.094 0.169 0.000 1.055 112 V CA 2.376 64.788 62.300 0.187 0.000 1.038 112 V CB -0.844 31.188 31.823 0.348 0.000 0.651 112 V HN 0.503 nan 8.190 nan 0.000 0.450 113 D N -0.470 120.048 120.400 0.197 0.000 2.123 113 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 113 D C 2.261 178.611 176.300 0.083 0.000 0.992 113 D CA 1.187 55.269 54.000 0.138 0.000 0.833 113 D CB -0.249 40.632 40.800 0.135 0.000 0.954 113 D HN 0.413 nan 8.370 nan 0.000 0.455 114 E N 0.539 120.785 120.200 0.076 0.000 2.106 114 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 114 E C 2.262 178.894 176.600 0.053 0.000 0.984 114 E CA 0.331 56.766 56.400 0.058 0.000 0.806 114 E CB -0.111 29.623 29.700 0.056 0.000 0.750 114 E HN 0.303 nan 8.360 nan 0.000 0.458 115 L N 0.263 121.522 121.223 0.061 0.000 2.291 115 L HA -0.048 4.291 4.340 -0.002 0.000 0.214 115 L C 0.903 177.799 176.870 0.043 0.000 1.120 115 L CA 0.471 55.343 54.840 0.053 0.000 0.799 115 L CB -0.166 41.930 42.059 0.061 0.000 0.925 115 L HN 0.119 nan 8.230 nan 0.000 0.446 116 Q N -0.255 119.569 119.800 0.041 0.000 2.434 116 Q HA -0.294 4.045 4.340 -0.002 0.000 0.299 116 Q C 1.079 177.093 176.000 0.023 0.000 1.286 116 Q CA 0.274 56.094 55.803 0.028 0.000 0.872 116 Q CB -1.803 26.949 28.738 0.024 0.000 1.193 116 Q HN 0.714 nan 8.270 nan 0.000 0.466 117 G N -2.025 106.791 108.800 0.028 0.000 2.217 117 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.246 117 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.246 117 G C 0.279 175.197 174.900 0.029 0.000 0.990 117 G CA 0.067 45.182 45.100 0.025 0.000 0.627 117 G HN 1.147 nan 8.290 nan 0.000 0.522 118 A N 1.304 124.143 122.820 0.032 0.000 2.488 118 A HA 0.607 4.926 4.320 -0.002 0.000 0.249 118 A C -1.344 176.263 177.584 0.039 0.000 1.083 118 A CA -0.360 51.696 52.037 0.032 0.000 0.768 118 A CB 0.027 19.046 19.000 0.033 0.000 1.017 118 A HN 0.220 nan 8.150 nan 0.000 0.496 119 P HA 0.167 nan 4.420 nan 0.000 0.268 119 P C -0.321 177.005 177.300 0.044 0.000 1.205 119 P CA -0.275 62.849 63.100 0.040 0.000 0.771 119 P CB 0.349 32.070 31.700 0.034 0.000 0.858 120 L N 3.985 125.239 121.223 0.052 0.000 2.417 120 L HA 0.175 4.514 4.340 -0.002 0.000 0.268 120 L C -0.430 176.469 176.870 0.048 0.000 1.158 120 L CA -0.054 54.818 54.840 0.053 0.000 0.819 120 L CB -0.025 42.072 42.059 0.062 0.000 1.112 120 L HN 0.162 nan 8.230 nan 0.000 0.458 121 L N 5.819 127.068 121.223 0.043 0.000 2.312 121 L HA 0.505 4.844 4.340 -0.002 0.000 0.281 121 L C -1.569 175.326 176.870 0.041 0.000 1.070 121 L CA -1.544 53.319 54.840 0.038 0.000 0.805 121 L CB -0.014 42.063 42.059 0.030 0.000 1.174 121 L HN 0.605 nan 8.230 nan 0.000 0.434 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.126 63.100 0.043 0.000 0.800 122 P CB 0.000 31.726 31.700 0.043 0.000 0.726