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 3hia_1_A DATA FIRST_RESID 49 DATA SEQUENCE PTTGWKQENG MWYFYNTDGS MATGWVQVNG SWYYLNSNGS MKVNQWFQVG DATA SEQUENCE GKWYYVNTSG ELAVNT 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 49 P HA 0.000 nan 4.420 nan 0.000 0.216 49 P C 0.000 177.204 177.300 -0.160 0.000 1.155 49 P CA 0.000 63.021 63.100 -0.132 0.000 0.800 49 P CB 0.000 31.617 31.700 -0.139 0.000 0.726 50 T N -0.771 113.653 114.554 -0.215 0.000 2.910 50 T HA 0.663 5.022 4.350 0.014 0.000 0.293 50 T C 0.614 175.135 174.700 -0.298 0.000 1.015 50 T CA 0.635 62.606 62.100 -0.216 0.000 1.094 50 T CB 1.133 69.890 68.868 -0.184 0.000 0.968 50 T HN 1.264 nan 8.240 nan 0.000 0.521 51 T N -1.045 113.388 114.554 -0.203 0.000 2.858 51 T HA 0.844 5.202 4.350 0.014 0.000 0.285 51 T C 0.672 175.234 174.700 -0.230 0.000 1.052 51 T CA -0.279 61.701 62.100 -0.200 0.000 1.009 51 T CB 1.126 69.899 68.868 -0.159 0.000 1.241 51 T HN 1.955 nan 8.240 nan 0.000 0.542 52 G N -0.469 108.027 108.800 -0.507 0.000 2.681 52 G HA2 -0.137 3.831 3.960 0.014 0.000 0.220 52 G HA3 -0.137 3.831 3.960 0.014 0.000 0.220 52 G C -0.868 173.697 174.900 -0.558 0.000 1.353 52 G CA -0.526 44.143 45.100 -0.719 0.000 0.872 52 G HN 0.965 nan 8.290 nan 0.000 0.557 53 W N 0.517 121.800 121.300 -0.029 0.000 2.322 53 W HA 0.548 5.215 4.660 0.011 0.000 0.328 53 W C 0.638 177.410 176.519 0.421 0.000 1.395 53 W CA 0.291 57.814 57.345 0.296 0.000 1.267 53 W CB 0.658 30.242 29.460 0.207 0.000 1.259 53 W HN 0.511 nan 8.180 nan 0.000 0.560 54 K N 2.395 123.270 120.400 0.792 0.000 2.482 54 K HA 0.196 4.524 4.320 0.014 0.000 0.251 54 K C -1.060 175.744 176.600 0.341 0.000 0.936 54 K CA -0.842 55.746 56.287 0.501 0.000 0.791 54 K CB 1.701 34.434 32.500 0.389 0.000 1.213 54 K HN 0.398 nan 8.250 nan 0.000 0.428 55 Q N 2.236 121.930 119.800 -0.177 0.000 2.296 55 Q HA 0.273 4.622 4.340 0.014 0.000 0.257 55 Q C -1.115 174.788 176.000 -0.161 0.000 0.942 55 Q CA -0.178 55.308 55.803 -0.529 0.000 0.939 55 Q CB 0.925 29.048 28.738 -1.025 0.000 1.198 55 Q HN 0.479 nan 8.270 nan 0.000 0.429 56 E N 3.569 123.773 120.200 0.007 0.000 2.265 56 E HA 0.223 4.582 4.350 0.014 0.000 0.262 56 E C -1.006 175.627 176.600 0.056 0.000 0.889 56 E CA -0.535 55.873 56.400 0.015 0.000 0.789 56 E CB 1.109 30.774 29.700 -0.058 0.000 1.221 56 E HN 0.651 nan 8.360 nan 0.000 0.414 57 N N 2.484 121.178 118.700 -0.010 0.000 2.740 57 N HA -0.230 4.518 4.740 0.014 0.000 0.248 57 N C 0.567 176.074 175.510 -0.004 0.000 1.062 57 N CA 1.191 54.241 53.050 0.000 0.000 0.704 57 N CB -0.953 37.549 38.487 0.025 0.000 0.968 57 N HN 1.033 nan 8.380 nan 0.000 0.547 58 G N -1.219 107.545 108.800 -0.060 0.000 2.162 58 G HA2 -0.338 3.631 3.960 0.014 0.000 0.260 58 G HA3 -0.338 3.631 3.960 0.014 0.000 0.260 58 G C 0.078 174.912 174.900 -0.111 0.000 0.976 58 G CA 0.936 45.981 45.100 -0.091 0.000 0.655 58 G HN 0.457 nan 8.290 nan 0.000 0.533 59 M N -1.366 118.184 119.600 -0.083 0.000 2.602 59 M HA 0.602 5.090 4.480 0.014 0.000 0.312 59 M C -0.692 175.527 176.300 -0.134 0.000 1.181 59 M CA -0.863 54.380 55.300 -0.094 0.000 0.910 59 M CB 1.840 34.403 32.600 -0.062 0.000 1.723 59 M HN 0.139 nan 8.290 nan 0.000 0.459 60 W N 1.445 122.686 121.300 -0.098 0.000 2.361 60 W HA 0.491 5.158 4.660 0.013 0.000 0.309 60 W C -1.146 175.294 176.519 -0.132 0.000 1.122 60 W CA -0.077 57.277 57.345 0.016 0.000 1.208 60 W CB 0.773 30.219 29.460 -0.023 0.000 1.246 60 W HN 0.417 nan 8.180 nan 0.000 0.490 61 Y N 2.261 122.860 120.300 0.497 0.000 2.570 61 Y HA 0.526 5.081 4.550 0.008 0.000 0.345 61 Y C -0.831 175.260 175.900 0.318 0.000 1.014 61 Y CA -1.681 56.573 58.100 0.257 0.000 1.063 61 Y CB 1.494 39.953 38.460 -0.001 0.000 1.272 61 Y HN 0.207 nan 8.280 nan 0.000 0.477 62 F N 2.069 121.995 119.950 -0.039 0.000 2.467 62 F HA 0.558 5.093 4.527 0.012 0.000 0.336 62 F C -1.599 174.000 175.800 -0.335 0.000 1.123 62 F CA -1.199 56.604 58.000 -0.328 0.000 0.964 62 F CB 0.637 39.157 39.000 -0.800 0.000 1.136 62 F HN 0.361 nan 8.300 nan 0.000 0.447 63 Y N 4.712 124.578 120.300 -0.724 0.000 2.330 63 Y HA 0.341 4.900 4.550 0.015 0.000 0.336 63 Y C 0.463 176.010 175.900 -0.587 0.000 1.036 63 Y CA -0.813 57.015 58.100 -0.454 0.000 1.125 63 Y CB 0.842 39.119 38.460 -0.306 0.000 1.194 63 Y HN 0.504 nan 8.280 nan 0.000 0.469 64 N N 0.685 119.345 118.700 -0.067 0.000 2.424 64 N HA 0.046 4.794 4.740 0.014 0.000 0.257 64 N C 0.900 176.396 175.510 -0.023 0.000 1.250 64 N CA 0.194 53.244 53.050 0.001 0.000 0.946 64 N CB 0.865 39.387 38.487 0.059 0.000 1.175 64 N HN 0.660 nan 8.380 nan 0.000 0.477 65 T N -0.018 114.530 114.554 -0.010 0.000 2.788 65 T HA -0.171 4.187 4.350 0.014 0.000 0.268 65 T C 0.837 175.528 174.700 -0.014 0.000 1.044 65 T CA 1.452 63.540 62.100 -0.021 0.000 1.139 65 T CB -0.332 68.531 68.868 -0.007 0.000 0.867 65 T HN 0.650 nan 8.240 nan 0.000 0.454 66 D N 0.881 121.282 120.400 0.001 0.000 2.358 66 D HA 0.166 4.814 4.640 0.014 0.000 0.241 66 D C 1.471 177.777 176.300 0.009 0.000 1.094 66 D CA 0.653 54.655 54.000 0.003 0.000 0.907 66 D CB -1.020 39.784 40.800 0.008 0.000 0.893 66 D HN 0.469 nan 8.370 nan 0.000 0.528 67 G N -0.108 108.701 108.800 0.015 0.000 2.184 67 G HA2 -0.307 3.661 3.960 0.014 0.000 0.264 67 G HA3 -0.307 3.661 3.960 0.014 0.000 0.264 67 G C 0.416 175.401 174.900 0.141 0.000 0.975 67 G CA 0.557 45.683 45.100 0.044 0.000 0.642 67 G HN 0.849 nan 8.290 nan 0.000 0.536 68 S N -0.099 115.657 115.700 0.093 0.000 2.632 68 S HA 0.766 5.244 4.470 0.014 0.000 0.271 68 S C 0.476 175.087 174.600 0.019 0.000 1.260 68 S CA -0.644 57.596 58.200 0.066 0.000 1.010 68 S CB 1.362 64.577 63.200 0.026 0.000 0.965 68 S HN 0.351 nan 8.310 nan 0.000 0.534 69 M N 2.332 121.878 119.600 -0.091 0.000 2.180 69 M HA 0.402 4.890 4.480 0.014 0.000 0.358 69 M C 0.528 176.775 176.300 -0.089 0.000 1.233 69 M CA -0.486 54.672 55.300 -0.236 0.000 1.114 69 M CB 1.121 33.553 32.600 -0.280 0.000 1.594 69 M HN 0.913 nan 8.290 nan 0.000 0.467 70 A N 2.872 125.673 122.820 -0.033 0.000 2.386 70 A HA 0.546 4.875 4.320 0.014 0.000 0.248 70 A C 0.055 177.592 177.584 -0.079 0.000 1.082 70 A CA 0.053 52.078 52.037 -0.019 0.000 0.789 70 A CB 0.405 19.414 19.000 0.015 0.000 1.025 70 A HN 0.788 nan 8.150 nan 0.000 0.490 71 T N -0.285 114.205 114.554 -0.107 0.000 2.896 71 T HA 0.700 5.058 4.350 0.014 0.000 0.297 71 T C 0.360 174.912 174.700 -0.247 0.000 1.108 71 T CA 0.777 62.773 62.100 -0.174 0.000 1.004 71 T CB 1.507 70.296 68.868 -0.131 0.000 1.159 71 T HN 2.438 nan 8.240 nan 0.000 0.499 72 G N 1.065 109.572 108.800 -0.489 0.000 2.584 72 G HA2 -0.179 3.790 3.960 0.014 0.000 0.229 72 G HA3 -0.179 3.790 3.960 0.014 0.000 0.229 72 G C -0.794 173.768 174.900 -0.563 0.000 1.320 72 G CA -0.384 44.304 45.100 -0.686 0.000 0.891 72 G HN 0.785 nan 8.290 nan 0.000 0.573 73 W N -0.646 120.576 121.300 -0.130 0.000 2.193 73 W HA 0.460 5.133 4.660 0.021 0.000 0.338 73 W C 0.569 177.207 176.519 0.198 0.000 1.310 73 W CA -0.184 57.265 57.345 0.174 0.000 1.243 73 W CB 0.757 30.406 29.460 0.316 0.000 1.165 73 W HN 0.334 nan 8.180 nan 0.000 0.566 74 V N 3.221 123.484 119.914 0.582 0.000 2.588 74 V HA 0.277 4.406 4.120 0.014 0.000 0.304 74 V C -0.418 175.783 176.094 0.179 0.000 1.042 74 V CA -1.167 61.310 62.300 0.295 0.000 0.877 74 V CB 1.571 33.526 31.823 0.220 0.000 0.996 74 V HN 0.481 nan 8.190 nan 0.000 0.425 75 Q N 2.859 122.500 119.800 -0.265 0.000 2.333 75 Q HA 0.768 5.116 4.340 0.014 0.000 0.268 75 Q C -1.801 174.024 176.000 -0.292 0.000 1.007 75 Q CA -0.265 55.160 55.803 -0.632 0.000 0.810 75 Q CB 2.434 30.287 28.738 -1.475 0.000 1.264 75 Q HN 0.620 nan 8.270 nan 0.000 0.452 76 V N 4.581 124.415 119.914 -0.133 0.000 2.971 76 V HA 0.359 4.487 4.120 0.014 0.000 0.309 76 V C -0.740 175.327 176.094 -0.044 0.000 1.130 76 V CA -0.355 61.909 62.300 -0.060 0.000 0.964 76 V CB 2.066 33.915 31.823 0.044 0.000 1.029 76 V HN 1.080 nan 8.190 nan 0.000 0.427 77 N N 3.865 122.535 118.700 -0.051 0.000 2.681 77 N HA -0.225 4.523 4.740 0.014 0.000 0.250 77 N C 1.070 176.539 175.510 -0.067 0.000 1.133 77 N CA 1.917 54.943 53.050 -0.040 0.000 0.732 77 N CB -1.406 37.076 38.487 -0.008 0.000 1.107 77 N HN 1.944 nan 8.380 nan 0.000 0.559 78 G N -1.969 106.753 108.800 -0.130 0.000 2.241 78 G HA2 -0.321 3.647 3.960 0.014 0.000 0.244 78 G HA3 -0.321 3.647 3.960 0.014 0.000 0.244 78 G C 0.105 174.889 174.900 -0.194 0.000 0.998 78 G CA 0.517 45.528 45.100 -0.148 0.000 0.621 78 G HN 0.572 nan 8.290 nan 0.000 0.519 79 S N -0.072 115.510 115.700 -0.197 0.000 2.586 79 S HA 0.636 5.115 4.470 0.014 0.000 0.274 79 S C -0.373 173.959 174.600 -0.447 0.000 1.281 79 S CA -0.340 57.702 58.200 -0.264 0.000 1.035 79 S CB 1.039 64.077 63.200 -0.271 0.000 0.962 79 S HN 0.362 nan 8.310 nan 0.000 0.512 80 W N 1.177 122.268 121.300 -0.349 0.000 2.512 80 W HA 0.629 5.297 4.660 0.013 0.000 0.335 80 W C -0.870 175.359 176.519 -0.484 0.000 1.088 80 W CA -0.432 56.789 57.345 -0.206 0.000 1.236 80 W CB 0.760 30.220 29.460 -0.001 0.000 1.307 80 W HN 0.581 nan 8.180 nan 0.000 0.567 81 Y N 0.888 121.535 120.300 0.578 0.000 2.562 81 Y HA 0.377 4.935 4.550 0.013 0.000 0.345 81 Y C -1.283 174.846 175.900 0.381 0.000 1.045 81 Y CA -1.664 56.662 58.100 0.378 0.000 1.028 81 Y CB 1.641 40.223 38.460 0.203 0.000 1.297 81 Y HN 0.331 nan 8.280 nan 0.000 0.463 82 Y N 3.129 123.495 120.300 0.110 0.000 2.331 82 Y HA 0.691 5.246 4.550 0.009 0.000 0.334 82 Y C -1.550 174.197 175.900 -0.257 0.000 0.960 82 Y CA -1.047 56.868 58.100 -0.308 0.000 1.130 82 Y CB 0.981 38.944 38.460 -0.828 0.000 1.164 82 Y HN 0.530 nan 8.280 nan 0.000 0.458 83 L N 6.391 127.264 121.223 -0.583 0.000 2.282 83 L HA 0.410 4.758 4.340 0.014 0.000 0.288 83 L C 0.047 176.596 176.870 -0.536 0.000 1.033 83 L CA -0.940 53.666 54.840 -0.391 0.000 0.807 83 L CB 0.857 42.774 42.059 -0.237 0.000 1.209 83 L HN 0.698 nan 8.230 nan 0.000 0.423 84 N N 0.894 119.448 118.700 -0.245 0.000 2.237 84 N HA -0.044 4.705 4.740 0.014 0.000 0.222 84 N C 1.082 176.511 175.510 -0.134 0.000 1.311 84 N CA 0.075 53.052 53.050 -0.122 0.000 0.880 84 N CB 0.606 39.051 38.487 -0.070 0.000 1.106 84 N HN 0.586 nan 8.380 nan 0.000 0.435 85 S N 0.452 116.112 115.700 -0.066 0.000 2.400 85 S HA -0.179 4.300 4.470 0.014 0.000 0.232 85 S C 1.252 175.833 174.600 -0.032 0.000 1.025 85 S CA 1.274 59.443 58.200 -0.052 0.000 0.993 85 S CB -0.330 62.858 63.200 -0.018 0.000 0.808 85 S HN 0.698 nan 8.310 nan 0.000 0.478 86 N N 0.777 119.472 118.700 -0.008 0.000 2.370 86 N HA 0.190 4.938 4.740 0.014 0.000 0.198 86 N C 0.969 176.535 175.510 0.093 0.000 1.156 86 N CA 0.764 53.838 53.050 0.040 0.000 0.839 86 N CB -0.364 38.162 38.487 0.064 0.000 0.989 86 N HN 0.362 nan 8.380 nan 0.000 0.468 87 G N -0.471 108.334 108.800 0.007 0.000 2.205 87 G HA2 -0.318 3.650 3.960 0.014 0.000 0.261 87 G HA3 -0.318 3.650 3.960 0.014 0.000 0.261 87 G C 0.071 174.885 174.900 -0.144 0.000 0.980 87 G CA 0.478 45.584 45.100 0.010 0.000 0.632 87 G HN 0.867 nan 8.290 nan 0.000 0.533 88 S N -0.055 115.486 115.700 -0.265 0.000 2.548 88 S HA 0.622 5.100 4.470 0.014 0.000 0.277 88 S C 0.439 174.853 174.600 -0.309 0.000 1.315 88 S CA 0.077 57.923 58.200 -0.591 0.000 1.050 88 S CB 1.600 64.584 63.200 -0.361 0.000 0.918 88 S HN 0.782 nan 8.310 nan 0.000 0.497 89 M N 2.992 122.444 119.600 -0.248 0.000 2.184 89 M HA 0.209 4.697 4.480 0.014 0.000 0.351 89 M C -0.200 176.053 176.300 -0.079 0.000 1.395 89 M CA -0.170 55.089 55.300 -0.068 0.000 1.117 89 M CB 0.249 32.889 32.600 0.067 0.000 1.708 89 M HN 0.641 nan 8.290 nan 0.000 0.468 90 K N 4.225 124.559 120.400 -0.111 0.000 2.447 90 K HA 0.263 4.591 4.320 0.014 0.000 0.281 90 K C -0.711 175.828 176.600 -0.102 0.000 1.031 90 K CA -0.169 56.008 56.287 -0.184 0.000 1.019 90 K CB 0.354 32.576 32.500 -0.463 0.000 0.918 90 K HN 0.606 nan 8.250 nan 0.000 0.476 91 V N 0.331 120.195 119.914 -0.085 0.000 2.925 91 V HA 0.392 4.520 4.120 0.014 0.000 0.311 91 V C -0.190 175.851 176.094 -0.089 0.000 1.104 91 V CA -1.108 61.159 62.300 -0.055 0.000 0.954 91 V CB 1.778 33.605 31.823 0.007 0.000 1.022 91 V HN 0.915 nan 8.190 nan 0.000 0.427 92 N N 1.779 120.392 118.700 -0.144 0.000 2.714 92 N HA -0.207 4.541 4.740 0.014 0.000 0.253 92 N C -0.334 175.099 175.510 -0.130 0.000 1.024 92 N CA 1.746 54.712 53.050 -0.140 0.000 0.726 92 N CB -0.751 37.740 38.487 0.005 0.000 0.908 92 N HN 1.288 nan 8.380 nan 0.000 0.542 93 Q N -1.578 118.040 119.800 -0.303 0.000 2.522 93 Q HA 0.439 4.787 4.340 0.014 0.000 0.285 93 Q C -1.281 174.737 176.000 0.030 0.000 0.982 93 Q CA -0.978 54.816 55.803 -0.014 0.000 0.805 93 Q CB 0.605 29.408 28.738 0.109 0.000 1.457 93 Q HN 0.215 nan 8.270 nan 0.000 0.394 94 W N 2.145 123.653 121.300 0.347 0.000 2.351 94 W HA 0.573 5.240 4.660 0.011 0.000 0.311 94 W C -0.595 176.300 176.519 0.627 0.000 1.168 94 W CA -0.169 57.462 57.345 0.476 0.000 1.200 94 W CB 0.979 30.654 29.460 0.359 0.000 1.221 94 W HN 0.540 nan 8.180 nan 0.000 0.519 95 F N 0.713 121.014 119.950 0.586 0.000 2.599 95 F HA 0.535 5.071 4.527 0.015 0.000 0.311 95 F C -0.893 174.881 175.800 -0.043 0.000 1.076 95 F CA -1.943 56.195 58.000 0.231 0.000 0.937 95 F CB 1.348 40.312 39.000 -0.061 0.000 1.282 95 F HN 0.310 nan 8.300 nan 0.000 0.460 96 Q N 2.132 121.613 119.800 -0.531 0.000 2.256 96 Q HA 0.762 5.111 4.340 0.014 0.000 0.257 96 Q C -2.010 173.787 176.000 -0.340 0.000 0.936 96 Q CA -0.831 54.489 55.803 -0.806 0.000 0.903 96 Q CB 2.058 29.947 28.738 -1.415 0.000 1.263 96 Q HN 0.808 nan 8.270 nan 0.000 0.440 97 V N 2.879 122.672 119.914 -0.203 0.000 2.668 97 V HA 0.456 4.585 4.120 0.014 0.000 0.304 97 V C 0.342 176.446 176.094 0.017 0.000 1.071 97 V CA 0.014 62.264 62.300 -0.082 0.000 0.894 97 V CB 1.721 33.480 31.823 -0.106 0.000 1.008 97 V HN 1.047 nan 8.190 nan 0.000 0.425 98 G N 3.402 112.207 108.800 0.009 0.000 2.305 98 G HA2 0.076 4.044 3.960 0.014 0.000 0.287 98 G HA3 0.076 4.044 3.960 0.014 0.000 0.287 98 G C 1.212 176.113 174.900 0.000 0.000 1.036 98 G CA 0.971 46.086 45.100 0.025 0.000 0.887 98 G HN 2.495 nan 8.290 nan 0.000 0.505 99 G N -1.820 106.945 108.800 -0.059 0.000 2.162 99 G HA2 -0.250 3.719 3.960 0.014 0.000 0.260 99 G HA3 -0.250 3.719 3.960 0.014 0.000 0.260 99 G C 0.333 175.182 174.900 -0.084 0.000 0.976 99 G CA 1.148 46.205 45.100 -0.071 0.000 0.655 99 G HN 0.989 nan 8.290 nan 0.000 0.533 100 K N -0.889 119.454 120.400 -0.096 0.000 2.318 100 K HA 0.534 4.862 4.320 0.014 0.000 0.249 100 K C -0.742 175.731 176.600 -0.211 0.000 0.942 100 K CA -0.863 55.369 56.287 -0.091 0.000 0.808 100 K CB 1.493 33.970 32.500 -0.038 0.000 1.189 100 K HN 0.143 nan 8.250 nan 0.000 0.428 101 W N 1.349 122.599 121.300 -0.084 0.000 2.365 101 W HA 0.343 5.010 4.660 0.012 0.000 0.316 101 W C -0.213 176.230 176.519 -0.126 0.000 1.164 101 W CA -0.115 57.241 57.345 0.017 0.000 1.204 101 W CB 0.628 30.129 29.460 0.068 0.000 1.213 101 W HN 0.402 nan 8.180 nan 0.000 0.539 102 Y N 1.210 121.584 120.300 0.123 0.000 2.605 102 Y HA 0.448 5.006 4.550 0.014 0.000 0.343 102 Y C -1.029 174.792 175.900 -0.132 0.000 1.036 102 Y CA -1.794 56.232 58.100 -0.123 0.000 1.065 102 Y CB 1.661 39.777 38.460 -0.572 0.000 1.288 102 Y HN 0.328 nan 8.280 nan 0.000 0.481 103 Y N 1.757 121.891 120.300 -0.277 0.000 2.391 103 Y HA 0.679 5.238 4.550 0.016 0.000 0.341 103 Y C -1.325 174.508 175.900 -0.111 0.000 0.965 103 Y CA -1.298 56.488 58.100 -0.524 0.000 1.067 103 Y CB 1.430 39.040 38.460 -1.415 0.000 1.199 103 Y HN 0.412 nan 8.280 nan 0.000 0.450 104 V N 3.763 123.280 119.914 -0.662 0.000 2.495 104 V HA 0.570 4.698 4.120 0.014 0.000 0.298 104 V C -0.446 175.198 176.094 -0.750 0.000 1.031 104 V CA -0.958 61.115 62.300 -0.377 0.000 0.871 104 V CB 1.087 32.883 31.823 -0.044 0.000 0.988 104 V HN 0.902 nan 8.190 nan 0.000 0.432 105 N N 2.540 121.126 118.700 -0.191 0.000 2.285 105 N HA 0.118 4.867 4.740 0.014 0.000 0.262 105 N C 1.230 176.729 175.510 -0.018 0.000 1.299 105 N CA 0.367 53.429 53.050 0.021 0.000 0.930 105 N CB -0.228 38.361 38.487 0.171 0.000 1.157 105 N HN 0.851 nan 8.380 nan 0.000 0.532 106 T N -4.269 110.317 114.554 0.053 0.000 3.025 106 T HA -0.056 4.302 4.350 0.014 0.000 0.270 106 T C 1.226 175.962 174.700 0.059 0.000 1.126 106 T CA 1.024 63.154 62.100 0.050 0.000 1.105 106 T CB -0.569 68.340 68.868 0.068 0.000 0.884 106 T HN 0.418 nan 8.240 nan 0.000 0.522 107 S N 0.226 115.964 115.700 0.063 0.000 2.575 107 S HA 0.445 4.924 4.470 0.014 0.000 0.215 107 S C 1.795 176.451 174.600 0.093 0.000 0.966 107 S CA 0.249 58.488 58.200 0.066 0.000 0.911 107 S CB -0.134 63.099 63.200 0.056 0.000 0.780 107 S HN 0.932 nan 8.310 nan 0.000 0.514 108 G N 2.547 111.406 108.800 0.098 0.000 2.176 108 G HA2 -0.253 3.716 3.960 0.014 0.000 0.253 108 G HA3 -0.253 3.716 3.960 0.014 0.000 0.253 108 G C -0.159 174.871 174.900 0.217 0.000 0.979 108 G CA 0.225 45.422 45.100 0.163 0.000 0.641 108 G HN 0.645 nan 8.290 nan 0.000 0.530 109 E N 0.632 120.889 120.200 0.095 0.000 2.227 109 E HA 0.568 4.926 4.350 0.014 0.000 0.282 109 E C 0.145 176.742 176.600 -0.005 0.000 1.015 109 E CA -1.109 55.225 56.400 -0.109 0.000 0.823 109 E CB 1.927 31.532 29.700 -0.158 0.000 1.081 109 E HN 0.423 nan 8.360 nan 0.000 0.396 110 L N 2.957 124.204 121.223 0.041 0.000 2.462 110 L HA 0.214 4.562 4.340 0.014 0.000 0.272 110 L C -0.315 176.634 176.870 0.130 0.000 1.166 110 L CA 0.264 55.210 54.840 0.177 0.000 0.880 110 L CB 0.442 42.688 42.059 0.312 0.000 1.142 110 L HN 0.707 nan 8.230 nan 0.000 0.473 111 A N 5.848 128.755 122.820 0.145 0.000 2.409 111 A HA 0.569 4.897 4.320 0.014 0.000 0.262 111 A C -0.427 177.199 177.584 0.070 0.000 1.113 111 A CA 0.095 52.196 52.037 0.106 0.000 0.790 111 A CB 0.105 19.172 19.000 0.112 0.000 1.046 111 A HN 1.138 nan 8.150 nan 0.000 0.496 112 V N 0.484 120.429 119.914 0.051 0.000 2.789 112 V HA 0.595 4.724 4.120 0.014 0.000 0.311 112 V C -0.116 175.990 176.094 0.021 0.000 1.073 112 V CA -1.231 61.090 62.300 0.034 0.000 0.921 112 V CB 1.577 33.430 31.823 0.050 0.000 1.009 112 V HN 0.886 nan 8.190 nan 0.000 0.426 113 N N 1.725 120.431 118.700 0.011 0.000 2.667 113 N HA -0.150 4.599 4.740 0.014 0.000 0.263 113 N C 0.193 175.707 175.510 0.006 0.000 1.038 113 N CA 1.548 54.602 53.050 0.007 0.000 0.749 113 N CB -0.892 37.599 38.487 0.008 0.000 0.892 113 N HN 1.338 nan 8.380 nan 0.000 0.546 114 T N 0.000 114.557 114.554 0.005 0.000 3.816 114 T HA 0.000 4.358 4.350 0.014 0.000 0.228 114 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 114 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 114 T HN 0.000 nan 8.240 nan 0.000 0.658