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 2zwe_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXHEHG GGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHXD PVPTPRAAAR AAVDELQGAP LLPF 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 52.080 52.037 0.072 0.000 0.836 40 A CB 0.000 19.039 19.000 0.064 0.000 0.831 41 A N 0.969 123.871 122.820 0.137 0.000 2.346 41 A HA 0.712 5.032 4.320 -0.000 0.000 0.252 41 A C -2.094 175.596 177.584 0.177 0.000 1.089 41 A CA -0.839 51.321 52.037 0.205 0.000 0.797 41 A CB -0.945 18.223 19.000 0.280 0.000 1.047 41 A HN 0.631 nan 8.150 nan 0.000 0.494 42 P HA 0.157 nan 4.420 nan 0.000 0.271 42 P C -0.272 177.144 177.300 0.193 0.000 1.233 42 P CA -0.259 62.875 63.100 0.056 0.000 0.789 42 P CB 0.332 31.884 31.700 -0.246 0.000 0.951 43 E N 0.104 120.391 120.200 0.145 0.000 2.408 43 E HA 0.101 4.451 4.350 -0.000 0.000 0.259 43 E C 0.414 177.182 176.600 0.281 0.000 1.110 43 E CA 0.049 56.551 56.400 0.170 0.000 0.929 43 E CB 0.148 29.915 29.700 0.111 0.000 0.971 43 E HN 0.506 nan 8.360 nan 0.000 0.438 44 S N 1.001 116.814 115.700 0.188 0.000 2.589 44 S HA 0.471 4.941 4.470 -0.000 0.000 0.265 44 S C -0.047 174.680 174.600 0.213 0.000 1.342 44 S CA -0.515 57.760 58.200 0.125 0.000 1.005 44 S CB 0.120 63.309 63.200 -0.018 0.000 0.909 44 S HN 0.440 nan 8.310 nan 0.000 0.555 45 F N -1.909 118.076 119.950 0.058 0.000 2.668 45 F HA 0.816 5.342 4.527 -0.001 0.000 0.309 45 F C -1.517 174.300 175.800 0.028 0.000 1.117 45 F CA -1.053 56.966 58.000 0.032 0.000 0.951 45 F CB 1.626 40.636 39.000 0.017 0.000 1.323 45 F HN 0.570 nan 8.300 nan 0.000 0.451 46 D N 1.071 121.588 120.400 0.195 0.000 2.738 46 D HA 0.336 4.976 4.640 -0.000 0.000 0.218 46 D C -1.573 174.829 176.300 0.170 0.000 1.345 46 D CA -0.006 54.055 54.000 0.101 0.000 0.943 46 D CB 1.800 42.603 40.800 0.005 0.000 1.514 46 D HN 0.949 nan 8.370 nan 0.000 0.585 47 E N 0.464 120.785 120.200 0.201 0.000 2.445 47 E HA 0.593 4.942 4.350 -0.000 0.000 0.279 47 E C -1.403 175.291 176.600 0.156 0.000 1.018 47 E CA -1.048 55.448 56.400 0.161 0.000 0.816 47 E CB 1.265 31.064 29.700 0.165 0.000 1.356 47 E HN 0.023 nan 8.360 nan 0.000 0.462 48 V N 1.871 121.863 119.914 0.131 0.000 2.350 48 V HA 0.283 4.403 4.120 -0.000 0.000 0.276 48 V C -1.286 174.908 176.094 0.167 0.000 1.028 48 V CA -0.478 61.896 62.300 0.124 0.000 0.860 48 V CB 0.223 32.087 31.823 0.070 0.000 0.990 48 V HN 0.618 nan 8.190 nan 0.000 0.453 49 Y N 4.691 125.019 120.300 0.047 0.000 2.331 49 Y HA 0.433 4.983 4.550 -0.000 0.000 0.334 49 Y C 0.691 176.609 175.900 0.029 0.000 0.960 49 Y CA -1.276 56.844 58.100 0.033 0.000 1.130 49 Y CB 1.052 39.533 38.460 0.035 0.000 1.164 49 Y HN 0.730 nan 8.280 nan 0.000 0.458 50 K N 4.981 125.072 120.400 -0.514 0.000 3.156 50 K HA -0.242 4.077 4.320 -0.000 0.000 0.266 50 K C 0.885 177.404 176.600 -0.135 0.000 0.966 50 K CA 0.988 57.050 56.287 -0.375 0.000 0.719 50 K CB -1.661 30.553 32.500 -0.477 0.000 1.333 50 K HN 1.349 nan 8.250 nan 0.000 0.468 51 G N -0.316 108.442 108.800 -0.071 0.000 2.184 51 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.264 51 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.264 51 G C -0.021 174.891 174.900 0.019 0.000 0.975 51 G CA 0.751 45.840 45.100 -0.019 0.000 0.642 51 G HN 0.425 nan 8.290 nan 0.000 0.536 52 R N -0.666 119.865 120.500 0.051 0.000 2.740 52 R HA 0.626 4.966 4.340 -0.000 0.000 0.282 52 R C 0.015 176.387 176.300 0.120 0.000 0.969 52 R CA -1.075 55.077 56.100 0.087 0.000 0.918 52 R CB 1.428 31.793 30.300 0.107 0.000 1.175 52 R HN 0.162 nan 8.270 nan 0.000 0.464 53 R N 3.068 123.629 120.500 0.102 0.000 2.267 53 R HA 0.260 4.600 4.340 -0.000 0.000 0.319 53 R C -0.364 176.021 176.300 0.141 0.000 1.067 53 R CA -0.129 56.035 56.100 0.106 0.000 0.936 53 R CB 0.219 30.558 30.300 0.064 0.000 1.006 53 R HN 0.603 nan 8.270 nan 0.000 0.452 54 I N 0.653 121.333 120.570 0.184 0.000 2.433 54 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 54 I C -0.921 175.297 176.117 0.169 0.000 1.001 54 I CA -0.935 60.505 61.300 0.233 0.000 1.119 54 I CB 2.186 40.373 38.000 0.313 0.000 1.289 54 I HN 0.538 nan 8.210 nan 0.000 0.438 55 Q N 3.565 123.360 119.800 -0.008 0.000 2.397 55 Q HA 0.784 5.124 4.340 -0.000 0.000 0.275 55 Q C -0.678 174.877 176.000 -0.742 0.000 1.090 55 Q CA -1.006 54.572 55.803 -0.375 0.000 0.809 55 Q CB 2.926 31.576 28.738 -0.147 0.000 1.362 55 Q HN 0.999 nan 8.270 nan 0.000 0.431 56 G N 1.140 109.121 108.800 -1.364 0.000 2.620 56 G HA2 0.789 4.749 3.960 -0.000 0.000 0.301 56 G HA3 0.789 4.749 3.960 -0.000 0.000 0.301 56 G C -1.524 172.996 174.900 -0.633 0.000 1.347 56 G CA -0.689 43.879 45.100 -0.886 0.000 0.971 56 G HN 0.594 nan 8.290 nan 0.000 0.488 57 R N 1.074 121.018 120.500 -0.927 0.000 2.629 57 R HA 0.554 4.894 4.340 -0.000 0.000 0.266 57 R C -3.267 172.447 176.300 -0.978 0.000 1.051 57 R CA -1.629 54.060 56.100 -0.684 0.000 0.895 57 R CB 2.339 32.459 30.300 -0.301 0.000 1.246 57 R HN 0.418 nan 8.270 nan 0.000 0.459 58 P HA 0.171 nan 4.420 nan 0.000 0.271 58 P C -0.807 176.424 177.300 -0.114 0.000 1.218 58 P CA -0.088 62.917 63.100 -0.158 0.000 0.780 58 P CB 1.474 33.208 31.700 0.057 0.000 0.901 67 E N 1.566 121.868 120.200 0.169 0.000 2.416 67 E HA 0.279 4.629 4.350 -0.000 0.000 0.273 67 E C -0.057 176.693 176.600 0.250 0.000 0.935 67 E CA -1.008 55.446 56.400 0.091 0.000 0.784 67 E CB 1.584 31.219 29.700 -0.108 0.000 1.301 67 E HN 0.211 nan 8.360 nan 0.000 0.454 68 H N 0.733 119.895 119.070 0.154 0.000 2.548 68 H HA 0.415 4.971 4.556 -0.000 0.000 0.366 68 H C 1.033 176.478 175.328 0.195 0.000 1.433 68 H CA 0.161 56.312 56.048 0.172 0.000 1.443 68 H CB -0.017 29.855 29.762 0.184 0.000 1.594 68 H HN 0.689 nan 8.280 nan 0.000 0.608 69 G N -0.289 108.279 108.800 -0.386 0.000 2.982 69 G HA2 0.095 4.055 3.960 -0.000 0.000 0.193 69 G HA3 0.095 4.055 3.960 -0.000 0.000 0.193 69 G C 0.562 174.913 174.900 -0.915 0.000 1.431 69 G CA 1.170 45.968 45.100 -0.502 0.000 0.787 69 G HN 1.566 nan 8.290 nan 0.000 0.720 70 G N -1.963 106.352 108.800 -0.809 0.000 3.445 70 G HA2 0.362 4.322 3.960 -0.000 0.000 0.680 70 G HA3 0.362 4.322 3.960 -0.000 0.000 0.680 70 G C 0.534 175.434 174.900 0.001 0.000 0.972 70 G CA 0.192 45.178 45.100 -0.190 0.000 0.798 70 G HN 1.522 nan 8.290 nan 0.000 0.461 71 G N 0.633 109.514 108.800 0.135 0.000 3.518 71 G HA2 0.491 4.451 3.960 -0.000 0.000 0.273 71 G HA3 0.491 4.451 3.960 -0.000 0.000 0.273 71 G C -0.021 175.034 174.900 0.258 0.000 1.199 71 G CA 0.180 45.369 45.100 0.149 0.000 0.899 71 G HN 1.194 nan 8.290 nan 0.000 0.533 72 Y N -0.119 120.262 120.300 0.135 0.000 2.479 72 Y HA 0.473 5.023 4.550 -0.000 0.000 0.338 72 Y C -0.974 174.936 175.900 0.017 0.000 1.055 72 Y CA -1.066 57.093 58.100 0.099 0.000 1.023 72 Y CB 1.791 40.340 38.460 0.148 0.000 1.287 72 Y HN 0.114 nan 8.280 nan 0.000 0.447 73 E N 3.876 123.895 120.200 -0.300 0.000 2.212 73 E HA 0.669 5.019 4.350 -0.000 0.000 0.268 73 E C -1.537 174.863 176.600 -0.333 0.000 0.902 73 E CA -1.060 55.181 56.400 -0.265 0.000 0.779 73 E CB 2.855 32.420 29.700 -0.225 0.000 1.172 73 E HN 0.334 nan 8.360 nan 0.000 0.409 74 V N 3.175 122.866 119.914 -0.372 0.000 2.680 74 V HA 0.524 4.644 4.120 -0.000 0.000 0.309 74 V C -1.108 174.669 176.094 -0.530 0.000 1.052 74 V CA -0.730 61.414 62.300 -0.260 0.000 0.908 74 V CB 1.132 32.947 31.823 -0.014 0.000 1.001 74 V HN 0.517 nan 8.190 nan 0.000 0.431 75 F N 2.063 121.997 119.950 -0.027 0.000 2.563 75 F HA 0.730 5.257 4.527 0.000 0.000 0.316 75 F C -0.226 175.596 175.800 0.038 0.000 1.076 75 F CA -0.997 57.011 58.000 0.014 0.000 0.921 75 F CB 2.169 41.159 39.000 -0.017 0.000 1.209 75 F HN 0.118 nan 8.300 nan 0.000 0.462 76 V N 1.978 122.030 119.914 0.229 0.000 2.407 76 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 76 V C -0.747 175.440 176.094 0.156 0.000 1.018 76 V CA -1.148 61.255 62.300 0.172 0.000 0.842 76 V CB 1.206 33.111 31.823 0.137 0.000 0.996 76 V HN 0.826 nan 8.190 nan 0.000 0.426 77 D N 4.445 124.922 120.400 0.128 0.000 2.692 77 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 77 D C 1.370 177.726 176.300 0.094 0.000 1.172 77 D CA 1.653 55.708 54.000 0.092 0.000 0.636 77 D CB -0.931 39.915 40.800 0.077 0.000 1.028 77 D HN 1.420 nan 8.370 nan 0.000 0.419 78 G N -2.190 106.682 108.800 0.119 0.000 2.184 78 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.264 78 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.264 78 G C 0.347 175.386 174.900 0.230 0.000 0.975 78 G CA 0.304 45.458 45.100 0.090 0.000 0.642 78 G HN 0.596 nan 8.290 nan 0.000 0.536 79 V N 1.065 121.142 119.914 0.271 0.000 2.398 79 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 79 V C 0.728 176.998 176.094 0.294 0.000 1.026 79 V CA -0.615 61.843 62.300 0.263 0.000 0.868 79 V CB 1.763 33.687 31.823 0.168 0.000 0.982 79 V HN 0.452 nan 8.190 nan 0.000 0.443 80 Q N 2.721 122.686 119.800 0.275 0.000 2.311 80 Q HA 0.277 4.617 4.340 -0.000 0.000 0.272 80 Q C -0.854 175.214 176.000 0.115 0.000 1.012 80 Q CA -0.292 55.519 55.803 0.013 0.000 0.891 80 Q CB 0.934 29.797 28.738 0.208 0.000 1.201 80 Q HN 0.638 nan 8.270 nan 0.000 0.391 81 L N 5.018 126.188 121.223 -0.088 0.000 2.280 81 L HA 0.232 4.572 4.340 -0.000 0.000 0.287 81 L C -0.657 176.081 176.870 -0.220 0.000 1.023 81 L CA -0.324 54.477 54.840 -0.066 0.000 0.819 81 L CB 1.191 43.232 42.059 -0.029 0.000 1.212 81 L HN 0.653 nan 8.230 nan 0.000 0.420 82 H N 4.940 123.746 119.070 -0.440 0.000 3.004 82 H HA 0.358 4.915 4.556 0.000 0.000 0.316 82 H C -0.866 174.356 175.328 -0.177 0.000 1.014 82 H CA 0.676 56.425 56.048 -0.499 0.000 1.454 82 H CB 0.716 30.139 29.762 -0.566 0.000 1.472 82 H HN 0.605 nan 8.280 nan 0.000 0.571 83 V N 3.227 122.810 119.914 -0.552 0.000 3.040 83 V HA 0.650 4.770 4.120 -0.000 0.000 0.312 83 V C -0.514 175.433 176.094 -0.245 0.000 1.115 83 V CA -1.081 61.106 62.300 -0.189 0.000 0.998 83 V CB 2.680 34.540 31.823 0.060 0.000 1.042 83 V HN 0.722 nan 8.190 nan 0.000 0.433 84 M N 2.376 121.916 119.600 -0.100 0.000 2.484 84 M HA 0.577 5.057 4.480 -0.000 0.000 0.289 84 M C -0.854 175.203 176.300 -0.406 0.000 1.206 84 M CA -0.546 54.607 55.300 -0.245 0.000 0.892 84 M CB 3.147 35.523 32.600 -0.374 0.000 1.712 84 M HN 0.869 nan 8.290 nan 0.000 0.462 85 R N 1.874 121.954 120.500 -0.700 0.000 2.407 85 R HA 0.454 4.794 4.340 -0.000 0.000 0.303 85 R C -1.040 174.900 176.300 -0.600 0.000 0.981 85 R CA -0.515 54.873 56.100 -1.186 0.000 0.905 85 R CB 0.957 30.396 30.300 -1.435 0.000 1.099 85 R HN 0.683 nan 8.270 nan 0.000 0.459 86 N N 1.914 120.302 118.700 -0.519 0.000 2.495 86 N HA 0.124 4.864 4.740 -0.000 0.000 0.280 86 N C 0.642 176.005 175.510 -0.246 0.000 1.168 86 N CA 0.110 52.984 53.050 -0.293 0.000 0.978 86 N CB 1.547 39.901 38.487 -0.221 0.000 1.191 86 N HN 0.704 nan 8.380 nan 0.000 0.497 87 A N 0.743 123.469 122.820 -0.157 0.000 1.986 87 A HA -0.226 4.093 4.320 -0.000 0.000 0.220 87 A C 1.246 178.765 177.584 -0.108 0.000 1.171 87 A CA 2.044 54.012 52.037 -0.116 0.000 0.640 87 A CB -0.495 18.458 19.000 -0.077 0.000 0.811 87 A HN 0.795 nan 8.150 nan 0.000 0.451 88 D N -2.440 117.895 120.400 -0.108 0.000 2.336 88 D HA 0.284 4.924 4.640 -0.000 0.000 0.229 88 D C 1.161 177.407 176.300 -0.089 0.000 1.061 88 D CA 1.037 54.988 54.000 -0.081 0.000 0.875 88 D CB -0.488 40.274 40.800 -0.064 0.000 0.904 88 D HN 0.819 nan 8.370 nan 0.000 0.525 89 G N -0.683 108.029 108.800 -0.146 0.000 2.213 89 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 89 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 89 G C 0.535 175.342 174.900 -0.155 0.000 0.991 89 G CA 0.205 45.227 45.100 -0.131 0.000 0.629 89 G HN 0.447 nan 8.290 nan 0.000 0.517 90 S N -0.546 115.055 115.700 -0.164 0.000 2.634 90 S HA 0.661 5.130 4.470 -0.000 0.000 0.261 90 S C -0.329 174.076 174.600 -0.325 0.000 1.271 90 S CA 0.220 58.371 58.200 -0.083 0.000 0.985 90 S CB 0.650 63.817 63.200 -0.055 0.000 0.968 90 S HN 0.398 nan 8.310 nan 0.000 0.568 91 W N 0.683 121.908 121.300 -0.125 0.000 2.950 91 W HA 0.719 5.379 4.660 -0.000 0.000 0.340 91 W C -0.309 176.110 176.519 -0.167 0.000 1.139 91 W CA -0.718 56.537 57.345 -0.150 0.000 1.188 91 W CB 0.795 30.160 29.460 -0.159 0.000 1.426 91 W HN 0.510 nan 8.180 nan 0.000 0.531 92 I N -0.245 120.326 120.570 0.002 0.000 3.174 92 I HA 0.869 5.038 4.170 -0.000 0.000 0.313 92 I C -0.280 175.773 176.117 -0.105 0.000 1.155 92 I CA -1.117 60.111 61.300 -0.119 0.000 0.977 92 I CB 1.976 39.768 38.000 -0.345 0.000 1.248 92 I HN 0.367 nan 8.210 nan 0.000 0.453 93 S N 1.106 116.749 115.700 -0.095 0.000 2.745 93 S HA 0.418 4.888 4.470 -0.000 0.000 0.306 93 S C 0.314 174.960 174.600 0.076 0.000 1.137 93 S CA -0.299 57.886 58.200 -0.024 0.000 0.900 93 S CB 1.878 65.084 63.200 0.010 0.000 1.176 93 S HN 0.699 nan 8.310 nan 0.000 0.520 94 V N 1.121 121.135 119.914 0.167 0.000 2.913 94 V HA -0.023 4.097 4.120 -0.000 0.000 0.260 94 V C 1.652 177.829 176.094 0.138 0.000 1.098 94 V CA 1.892 64.331 62.300 0.233 0.000 1.121 94 V CB -0.289 31.618 31.823 0.141 0.000 0.714 94 V HN 0.920 nan 8.190 nan 0.000 0.487 95 V N -0.958 119.011 119.914 0.092 0.000 3.647 95 V HA 0.378 4.497 4.120 -0.000 0.000 0.279 95 V C 0.758 176.890 176.094 0.063 0.000 1.314 95 V CA 0.753 63.095 62.300 0.071 0.000 1.125 95 V CB -0.071 31.787 31.823 0.059 0.000 0.907 95 V HN 0.662 nan 8.190 nan 0.000 0.434 96 S N -0.705 115.033 115.700 0.064 0.000 2.539 96 S HA 0.380 4.849 4.470 -0.000 0.000 0.185 96 S C -0.185 174.439 174.600 0.039 0.000 1.181 96 S CA -0.563 57.663 58.200 0.043 0.000 1.216 96 S CB -0.305 62.904 63.200 0.016 0.000 1.476 96 S HN 0.601 nan 8.310 nan 0.000 0.395 100 P HA 0.265 nan 4.420 nan 0.000 0.271 100 P C -0.319 176.973 177.300 -0.014 0.000 1.216 100 P CA -0.410 62.670 63.100 -0.034 0.000 0.771 100 P CB 1.044 32.718 31.700 -0.044 0.000 0.864 101 V N 0.691 120.610 119.914 0.009 0.000 3.001 101 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 101 V C -2.023 174.102 176.094 0.051 0.000 1.099 101 V CA -2.307 59.998 62.300 0.009 0.000 0.989 101 V CB 1.961 33.774 31.823 -0.017 0.000 1.040 101 V HN 0.255 nan 8.190 nan 0.000 0.434 102 P HA 0.037 nan 4.420 nan 0.000 0.223 102 P C 0.567 177.937 177.300 0.116 0.000 1.151 102 P CA 1.577 64.709 63.100 0.052 0.000 0.787 102 P CB 0.033 31.731 31.700 -0.004 0.000 0.788 103 T N -6.317 108.226 114.554 -0.018 0.000 2.864 103 T HA 0.441 4.791 4.350 -0.000 0.000 0.299 103 T C -2.627 171.699 174.700 -0.623 0.000 1.166 103 T CA -1.990 59.937 62.100 -0.289 0.000 1.007 103 T CB 2.024 70.712 68.868 -0.301 0.000 1.219 103 T HN -0.328 nan 8.240 nan 0.000 0.506 104 P HA 0.007 nan 4.420 nan 0.000 0.219 104 P C 1.457 178.463 177.300 -0.489 0.000 1.150 104 P CA 0.722 63.257 63.100 -0.941 0.000 0.814 104 P CB 0.096 31.024 31.700 -1.287 0.000 0.787 105 R N 0.308 120.359 120.500 -0.749 0.000 2.096 105 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 105 R C 2.121 178.081 176.300 -0.567 0.000 1.127 105 R CA 1.488 56.949 56.100 -1.066 0.000 0.968 105 R CB -0.771 28.691 30.300 -1.397 0.000 0.861 105 R HN 0.040 nan 8.270 nan 0.000 0.440 106 A N 0.665 123.232 122.820 -0.422 0.000 1.933 106 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 106 A C 2.314 179.771 177.584 -0.211 0.000 1.175 106 A CA 1.581 53.447 52.037 -0.285 0.000 0.628 106 A CB -0.645 18.240 19.000 -0.192 0.000 0.814 106 A HN 0.533 nan 8.150 nan 0.000 0.444 107 A N -0.239 122.474 122.820 -0.179 0.000 1.930 107 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 107 A C 2.467 180.003 177.584 -0.080 0.000 1.175 107 A CA 1.802 53.785 52.037 -0.090 0.000 0.627 107 A CB -0.880 18.098 19.000 -0.038 0.000 0.815 107 A HN 0.973 nan 8.150 nan 0.000 0.443 108 A N 0.083 122.848 122.820 -0.092 0.000 1.902 108 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 108 A C 2.247 179.776 177.584 -0.092 0.000 1.181 108 A CA 1.469 53.497 52.037 -0.016 0.000 0.623 108 A CB -0.459 18.623 19.000 0.136 0.000 0.818 108 A HN 0.546 nan 8.150 nan 0.000 0.443 109 R N -0.502 119.819 120.500 -0.298 0.000 2.081 109 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 109 R C 2.458 178.653 176.300 -0.175 0.000 1.131 109 R CA 1.208 56.974 56.100 -0.557 0.000 0.960 109 R CB -0.505 29.219 30.300 -0.959 0.000 0.856 109 R HN 0.501 nan 8.270 nan 0.000 0.436 110 A N 1.337 124.087 122.820 -0.117 0.000 1.972 110 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 110 A C 2.359 179.958 177.584 0.026 0.000 1.169 110 A CA 1.644 53.669 52.037 -0.020 0.000 0.635 110 A CB -0.507 18.476 19.000 -0.028 0.000 0.810 110 A HN 0.403 nan 8.150 nan 0.000 0.446 111 A N -0.582 122.251 122.820 0.021 0.000 1.898 111 A HA 0.035 4.354 4.320 -0.000 0.000 0.216 111 A C 2.203 179.838 177.584 0.086 0.000 1.181 111 A CA 1.616 53.684 52.037 0.052 0.000 0.620 111 A CB -0.897 18.133 19.000 0.049 0.000 0.819 111 A HN 0.363 nan 8.150 nan 0.000 0.442 112 V N 0.914 120.903 119.914 0.125 0.000 2.332 112 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 112 V C 2.156 178.350 176.094 0.166 0.000 1.055 112 V CA 2.388 64.799 62.300 0.185 0.000 1.038 112 V CB -0.829 31.201 31.823 0.344 0.000 0.651 112 V HN 0.518 nan 8.190 nan 0.000 0.450 113 D N -0.549 119.964 120.400 0.189 0.000 2.144 113 D HA -0.164 4.475 4.640 -0.000 0.000 0.199 113 D C 2.243 178.591 176.300 0.081 0.000 0.984 113 D CA 1.074 55.154 54.000 0.134 0.000 0.834 113 D CB -0.255 40.624 40.800 0.131 0.000 0.955 113 D HN 0.412 nan 8.370 nan 0.000 0.465 114 E N 0.593 120.836 120.200 0.072 0.000 2.106 114 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 114 E C 2.256 178.887 176.600 0.051 0.000 0.984 114 E CA 0.345 56.778 56.400 0.054 0.000 0.806 114 E CB -0.098 29.632 29.700 0.050 0.000 0.750 114 E HN 0.306 nan 8.360 nan 0.000 0.458 115 L N 0.197 121.456 121.223 0.061 0.000 2.313 115 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 115 L C 0.866 177.764 176.870 0.046 0.000 1.119 115 L CA 0.462 55.336 54.840 0.055 0.000 0.809 115 L CB -0.145 41.954 42.059 0.066 0.000 0.933 115 L HN 0.123 nan 8.230 nan 0.000 0.449 116 Q N -0.248 119.578 119.800 0.044 0.000 2.434 116 Q HA -0.290 4.050 4.340 -0.000 0.000 0.299 116 Q C 1.062 177.078 176.000 0.027 0.000 1.286 116 Q CA 0.269 56.090 55.803 0.031 0.000 0.872 116 Q CB -1.799 26.954 28.738 0.026 0.000 1.193 116 Q HN 0.709 nan 8.270 nan 0.000 0.466 117 G N -2.051 106.768 108.800 0.033 0.000 2.199 117 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 117 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 117 G C 0.277 175.198 174.900 0.035 0.000 0.982 117 G CA 0.084 45.202 45.100 0.030 0.000 0.632 117 G HN 1.150 nan 8.290 nan 0.000 0.529 118 A N 1.235 124.078 122.820 0.038 0.000 2.488 118 A HA 0.619 4.939 4.320 -0.000 0.000 0.249 118 A C -1.358 176.254 177.584 0.047 0.000 1.083 118 A CA -0.470 51.590 52.037 0.039 0.000 0.768 118 A CB 0.057 19.080 19.000 0.038 0.000 1.017 118 A HN 0.208 nan 8.150 nan 0.000 0.496 119 P HA 0.134 nan 4.420 nan 0.000 0.265 119 P C -0.325 177.011 177.300 0.059 0.000 1.193 119 P CA -0.220 62.911 63.100 0.052 0.000 0.765 119 P CB 0.300 32.026 31.700 0.044 0.000 0.823 120 L N 4.001 125.268 121.223 0.073 0.000 2.426 120 L HA 0.153 4.493 4.340 -0.000 0.000 0.271 120 L C -0.212 176.707 176.870 0.082 0.000 1.169 120 L CA 0.153 55.043 54.840 0.084 0.000 0.836 120 L CB -0.114 42.007 42.059 0.103 0.000 1.112 120 L HN 0.231 nan 8.230 nan 0.000 0.465 121 L N 5.606 126.879 121.223 0.082 0.000 2.312 121 L HA 0.397 4.736 4.340 -0.000 0.000 0.281 121 L C -1.854 175.083 176.870 0.112 0.000 1.070 121 L CA -2.033 52.853 54.840 0.076 0.000 0.805 121 L CB 0.682 42.775 42.059 0.057 0.000 1.174 121 L HN 0.521 nan 8.230 nan 0.000 0.434 122 P HA -0.036 nan 4.420 nan 0.000 0.265 122 P C -0.481 176.886 177.300 0.112 0.000 1.187 122 P CA 0.082 63.237 63.100 0.093 0.000 0.766 122 P CB 0.239 31.932 31.700 -0.012 0.000 0.820 123 F N 0.000 119.966 119.950 0.027 0.000 2.286 123 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 123 F CA 0.000 58.002 58.000 0.004 0.000 1.383 123 F CB 0.000 39.019 39.000 0.032 0.000 1.145 123 F HN 0.000 nan 8.300 nan 0.000 0.574