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 2iay_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXAYTTTVKL DGDTKTYTLS PTVKKYTLXD LGFVKGRSGA FSFERSLDPT DATA SEQUENCE SPYQAAFKLK XTVNADLTGF KXTTVTGNGV QRANIFKNDA HPEAVEQLRY DATA SEQUENCE ILANFIERDI LTTD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.939 174.900 0.064 0.000 0.946 0 G CA 0.000 45.133 45.100 0.055 0.000 0.502 3 Y N 2.521 122.824 120.300 0.005 0.000 2.319 3 Y HA 0.504 5.056 4.550 0.002 0.000 0.328 3 Y C 1.197 177.104 175.900 0.011 0.000 1.133 3 Y CA 1.115 59.223 58.100 0.013 0.000 1.265 3 Y CB 1.091 39.583 38.460 0.053 0.000 1.218 3 Y HN 0.418 nan 8.280 nan 0.000 0.508 4 T N -2.601 112.051 114.554 0.163 0.000 2.864 4 T HA 0.318 4.669 4.350 0.001 0.000 0.289 4 T C 0.590 175.418 174.700 0.213 0.000 1.082 4 T CA -0.760 61.405 62.100 0.108 0.000 1.009 4 T CB 1.550 70.419 68.868 0.001 0.000 1.234 4 T HN 0.450 nan 8.240 nan 0.000 0.526 5 T N 1.313 115.983 114.554 0.193 0.000 3.009 5 T HA 0.221 4.572 4.350 0.001 0.000 0.258 5 T C 0.937 175.859 174.700 0.370 0.000 1.063 5 T CA 1.162 63.409 62.100 0.245 0.000 1.139 5 T CB -0.211 68.734 68.868 0.128 0.000 0.890 5 T HN 1.024 nan 8.240 nan 0.000 0.471 6 T N -0.315 114.397 114.554 0.264 0.000 2.893 6 T HA 0.736 5.087 4.350 0.001 0.000 0.291 6 T C -1.076 173.679 174.700 0.091 0.000 1.028 6 T CA -0.738 61.522 62.100 0.267 0.000 0.995 6 T CB 2.177 71.129 68.868 0.140 0.000 1.051 6 T HN -0.138 nan 8.240 nan 0.000 0.470 7 V N 1.897 121.885 119.914 0.123 0.000 2.760 7 V HA 0.624 4.745 4.120 0.001 0.000 0.309 7 V C -0.560 175.605 176.094 0.118 0.000 1.077 7 V CA -0.967 61.322 62.300 -0.017 0.000 0.910 7 V CB 2.160 33.826 31.823 -0.262 0.000 1.008 7 V HN 1.070 nan 8.190 nan 0.000 0.424 8 K N 4.635 125.067 120.400 0.054 0.000 2.394 8 K HA 0.627 4.948 4.320 0.001 0.000 0.260 8 K C -0.773 175.857 176.600 0.049 0.000 0.967 8 K CA -0.625 55.695 56.287 0.055 0.000 0.855 8 K CB 1.105 33.606 32.500 0.000 0.000 1.101 8 K HN 0.628 nan 8.250 nan 0.000 0.433 9 L N 2.895 124.174 121.223 0.092 0.000 2.483 9 L HA 0.021 4.361 4.340 0.001 0.000 0.276 9 L C 0.242 177.161 176.870 0.082 0.000 1.213 9 L CA -0.190 54.717 54.840 0.112 0.000 0.843 9 L CB 0.210 42.410 42.059 0.235 0.000 1.107 9 L HN 0.611 nan 8.230 nan 0.000 0.487 10 D N 2.112 122.573 120.400 0.102 0.000 2.531 10 D HA 0.162 4.803 4.640 0.001 0.000 0.239 10 D C 1.089 177.486 176.300 0.161 0.000 1.144 10 D CA 1.422 55.476 54.000 0.091 0.000 0.869 10 D CB 0.906 41.749 40.800 0.071 0.000 1.160 10 D HN 0.796 nan 8.370 nan 0.000 0.484 11 G N 2.518 111.370 108.800 0.088 0.000 2.234 11 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 11 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 11 G C 0.424 175.279 174.900 -0.075 0.000 0.987 11 G CA 0.263 45.427 45.100 0.106 0.000 0.625 11 G HN 0.614 nan 8.290 nan 0.000 0.532 12 D N 0.339 120.536 120.400 -0.338 0.000 2.344 12 D HA 0.481 5.122 4.640 0.001 0.000 0.244 12 D C 2.017 178.081 176.300 -0.394 0.000 1.134 12 D CA 0.738 54.227 54.000 -0.851 0.000 0.930 12 D CB 1.103 41.398 40.800 -0.843 0.000 1.175 12 D HN 0.304 nan 8.370 nan 0.000 0.437 13 T N -0.956 113.376 114.554 -0.371 0.000 3.065 13 T HA 0.155 4.506 4.350 0.001 0.000 0.252 13 T C 0.746 175.335 174.700 -0.186 0.000 1.099 13 T CA 0.220 62.200 62.100 -0.199 0.000 1.063 13 T CB 0.249 69.035 68.868 -0.135 0.000 0.948 13 T HN 0.166 nan 8.240 nan 0.000 0.506 14 K N 2.300 122.558 120.400 -0.237 0.000 2.123 14 K HA 0.522 4.843 4.320 0.001 0.000 0.259 14 K C -0.248 176.212 176.600 -0.233 0.000 0.960 14 K CA -0.608 55.526 56.287 -0.254 0.000 0.872 14 K CB 1.668 33.964 32.500 -0.340 0.000 1.079 14 K HN 0.329 nan 8.250 nan 0.000 0.440 15 T N -0.880 113.529 114.554 -0.241 0.000 2.856 15 T HA 0.439 4.790 4.350 0.001 0.000 0.283 15 T C -0.873 173.686 174.700 -0.234 0.000 1.008 15 T CA -0.682 61.343 62.100 -0.126 0.000 0.997 15 T CB 0.442 69.285 68.868 -0.041 0.000 0.992 15 T HN 0.334 nan 8.240 nan 0.000 0.454 16 Y N 0.903 121.279 120.300 0.126 0.000 2.360 16 Y HA 0.556 5.107 4.550 0.001 0.000 0.337 16 Y C 0.873 176.922 175.900 0.248 0.000 1.039 16 Y CA -0.630 57.575 58.100 0.175 0.000 1.109 16 Y CB 2.309 40.917 38.460 0.247 0.000 1.201 16 Y HN 0.724 nan 8.280 nan 0.000 0.458 17 T N 4.392 119.090 114.554 0.240 0.000 2.829 17 T HA 0.321 4.671 4.350 0.001 0.000 0.280 17 T C -0.949 173.721 174.700 -0.050 0.000 0.999 17 T CA -0.674 61.519 62.100 0.155 0.000 0.983 17 T CB 1.091 70.002 68.868 0.071 0.000 0.968 17 T HN 0.376 nan 8.240 nan 0.000 0.446 18 L N 3.374 124.494 121.223 -0.172 0.000 2.410 18 L HA 0.371 4.712 4.340 0.001 0.000 0.273 18 L C 0.682 177.439 176.870 -0.189 0.000 1.152 18 L CA 0.267 54.874 54.840 -0.388 0.000 0.855 18 L CB 0.797 42.635 42.059 -0.369 0.000 1.129 18 L HN 0.671 nan 8.230 nan 0.000 0.463 19 S N 6.539 122.116 115.700 -0.206 0.000 2.537 19 S HA 0.222 4.693 4.470 0.001 0.000 0.286 19 S C -1.385 173.136 174.600 -0.131 0.000 1.299 19 S CA -0.786 57.328 58.200 -0.143 0.000 1.067 19 S CB 0.509 63.620 63.200 -0.148 0.000 0.864 19 S HN 0.682 nan 8.310 nan 0.000 0.494 20 P HA 0.029 nan 4.420 nan 0.000 0.237 20 P C 0.631 177.877 177.300 -0.091 0.000 1.178 20 P CA 0.734 63.786 63.100 -0.079 0.000 0.766 20 P CB -0.314 31.355 31.700 -0.053 0.000 0.876 21 T N -4.041 110.450 114.554 -0.104 0.000 3.228 21 T HA 0.205 4.556 4.350 0.001 0.000 0.278 21 T C 0.391 175.005 174.700 -0.143 0.000 1.014 21 T CA -0.516 61.520 62.100 -0.106 0.000 0.904 21 T CB -0.696 68.123 68.868 -0.082 0.000 1.110 21 T HN -0.146 nan 8.240 nan 0.000 0.541 22 V N 2.088 121.890 119.914 -0.186 0.000 2.788 22 V HA 0.272 4.392 4.120 0.001 0.000 0.307 22 V C -0.270 175.661 176.094 -0.271 0.000 1.069 22 V CA 0.225 62.370 62.300 -0.257 0.000 1.173 22 V CB 0.295 31.919 31.823 -0.332 0.000 0.925 22 V HN 0.503 nan 8.190 nan 0.000 0.492 23 K N 5.351 125.574 120.400 -0.294 0.000 2.270 23 K HA 0.338 4.659 4.320 0.001 0.000 0.255 23 K C 0.693 177.058 176.600 -0.390 0.000 0.936 23 K CA -0.663 55.453 56.287 -0.285 0.000 0.809 23 K CB 1.932 34.325 32.500 -0.180 0.000 1.131 23 K HN 0.668 nan 8.250 nan 0.000 0.427 24 K N 1.570 121.709 120.400 -0.434 0.000 2.034 24 K HA -0.233 4.088 4.320 0.001 0.000 0.214 24 K C 0.995 177.440 176.600 -0.257 0.000 1.051 24 K CA 2.038 58.050 56.287 -0.458 0.000 0.931 24 K CB -0.077 32.198 32.500 -0.375 0.000 0.715 24 K HN 0.564 nan 8.250 nan 0.000 0.446 25 Y N 1.120 121.363 120.300 -0.094 0.000 2.314 25 Y HA -0.083 4.468 4.550 0.001 0.000 0.293 25 Y C 2.584 178.443 175.900 -0.069 0.000 1.129 25 Y CA 1.307 59.382 58.100 -0.042 0.000 1.201 25 Y CB -0.795 37.652 38.460 -0.022 0.000 0.999 25 Y HN 0.158 nan 8.280 nan 0.000 0.541 26 T N 0.691 115.242 114.554 -0.004 0.000 2.777 26 T HA -0.063 4.288 4.350 0.001 0.000 0.266 26 T C 1.209 175.826 174.700 -0.137 0.000 1.040 26 T CA 0.438 62.498 62.100 -0.066 0.000 1.141 26 T CB -0.615 68.181 68.868 -0.120 0.000 0.868 26 T HN 0.016 nan 8.240 nan 0.000 0.444 30 L N 0.529 121.862 121.223 0.184 0.000 2.592 30 L HA 0.476 4.817 4.340 0.001 0.000 0.227 30 L C 1.516 178.625 176.870 0.397 0.000 1.127 30 L CA 1.578 56.576 54.840 0.263 0.000 0.884 30 L CB -0.235 41.942 42.059 0.197 0.000 1.065 30 L HN 0.492 nan 8.230 nan 0.000 0.457 31 G N -0.785 108.242 108.800 0.379 0.000 2.163 31 G HA2 -0.260 3.701 3.960 0.001 0.000 0.213 31 G HA3 -0.260 3.701 3.960 0.001 0.000 0.213 31 G C 0.119 175.265 174.900 0.410 0.000 0.991 31 G CA -0.550 44.777 45.100 0.378 0.000 0.653 31 G HN 0.157 nan 8.290 nan 0.000 0.518 32 F N 0.763 120.907 119.950 0.324 0.000 2.459 32 F HA 0.506 5.034 4.527 0.001 0.000 0.346 32 F C 1.067 177.037 175.800 0.283 0.000 1.128 32 F CA 0.032 58.230 58.000 0.330 0.000 1.268 32 F CB 1.421 40.566 39.000 0.242 0.000 1.161 32 F HN 0.330 nan 8.300 nan 0.000 0.583 33 V N 0.599 120.752 119.914 0.398 0.000 2.604 33 V HA 0.512 4.632 4.120 0.001 0.000 0.305 33 V C -0.594 175.595 176.094 0.158 0.000 1.043 33 V CA -1.352 61.096 62.300 0.247 0.000 0.888 33 V CB 1.548 33.453 31.823 0.137 0.000 0.995 33 V HN 0.727 nan 8.190 nan 0.000 0.429 34 K N 3.242 123.646 120.400 0.007 0.000 2.297 34 K HA 0.593 4.914 4.320 0.001 0.000 0.286 34 K C 0.557 177.062 176.600 -0.159 0.000 1.053 34 K CA 0.152 56.256 56.287 -0.304 0.000 0.940 34 K CB 0.916 33.157 32.500 -0.432 0.000 1.019 34 K HN 1.146 nan 8.250 nan 0.000 0.475 35 G N 2.668 111.375 108.800 -0.154 0.000 2.580 35 G HA2 0.080 4.041 3.960 0.001 0.000 0.278 35 G HA3 0.080 4.041 3.960 0.001 0.000 0.278 35 G C 0.379 175.224 174.900 -0.091 0.000 1.212 35 G CA -0.524 44.528 45.100 -0.079 0.000 0.939 35 G HN 0.784 nan 8.290 nan 0.000 0.513 36 R N -0.506 119.964 120.500 -0.050 0.000 2.120 36 R HA -0.117 4.224 4.340 0.001 0.000 0.234 36 R C 2.886 179.158 176.300 -0.047 0.000 1.123 36 R CA 1.631 57.706 56.100 -0.042 0.000 0.975 36 R CB -0.200 30.087 30.300 -0.021 0.000 0.866 36 R HN 0.569 nan 8.270 nan 0.000 0.446 37 S N -0.827 114.848 115.700 -0.041 0.000 2.474 37 S HA -0.005 4.466 4.470 0.001 0.000 0.235 37 S C 1.611 176.173 174.600 -0.063 0.000 0.997 37 S CA 0.898 59.078 58.200 -0.032 0.000 0.949 37 S CB 0.189 63.388 63.200 -0.002 0.000 0.766 37 S HN 0.552 nan 8.310 nan 0.000 0.517 38 G N 0.573 109.297 108.800 -0.127 0.000 2.213 38 G HA2 -0.072 3.889 3.960 0.001 0.000 0.236 38 G HA3 -0.072 3.889 3.960 0.001 0.000 0.236 38 G C 0.293 174.999 174.900 -0.323 0.000 0.991 38 G CA -0.016 44.958 45.100 -0.210 0.000 0.629 38 G HN 1.288 nan 8.290 nan 0.000 0.517 39 A N -0.169 122.546 122.820 -0.175 0.000 2.366 39 A HA 0.715 5.036 4.320 0.001 0.000 0.249 39 A C -0.315 177.155 177.584 -0.191 0.000 1.084 39 A CA 0.220 52.219 52.037 -0.063 0.000 0.794 39 A CB 0.249 19.311 19.000 0.102 0.000 1.034 39 A HN 0.726 nan 8.150 nan 0.000 0.491 40 F N 0.527 120.555 119.950 0.130 0.000 2.467 40 F HA 0.514 5.042 4.527 0.001 0.000 0.336 40 F C 0.605 176.635 175.800 0.383 0.000 1.123 40 F CA 0.012 58.145 58.000 0.221 0.000 0.964 40 F CB 2.283 41.363 39.000 0.133 0.000 1.136 40 F HN 0.417 nan 8.300 nan 0.000 0.447 41 S N 3.289 119.294 115.700 0.509 0.000 2.566 41 S HA 0.734 5.204 4.470 0.001 0.000 0.298 41 S C -1.656 173.080 174.600 0.227 0.000 1.083 41 S CA -0.671 57.751 58.200 0.370 0.000 0.978 41 S CB 1.962 65.284 63.200 0.203 0.000 1.073 41 S HN 0.477 nan 8.310 nan 0.000 0.491 42 F N 1.597 121.462 119.950 -0.142 0.000 2.596 42 F HA 0.596 5.123 4.527 0.001 0.000 0.311 42 F C -0.912 174.813 175.800 -0.126 0.000 1.116 42 F CA -0.323 57.456 58.000 -0.369 0.000 0.957 42 F CB 1.439 39.766 39.000 -1.121 0.000 1.250 42 F HN 0.634 nan 8.300 nan 0.000 0.444 43 E N 5.199 125.054 120.200 -0.576 0.000 2.308 43 E HA 0.535 4.886 4.350 0.001 0.000 0.275 43 E C -1.586 174.722 176.600 -0.487 0.000 0.890 43 E CA -0.871 55.335 56.400 -0.324 0.000 0.754 43 E CB 1.461 31.072 29.700 -0.149 0.000 1.207 43 E HN 0.591 nan 8.360 nan 0.000 0.426 44 R N 1.822 122.179 120.500 -0.238 0.000 2.621 44 R HA 0.382 4.723 4.340 0.001 0.000 0.284 44 R C -0.975 175.296 176.300 -0.048 0.000 0.998 44 R CA -0.849 55.156 56.100 -0.158 0.000 0.895 44 R CB 2.138 32.390 30.300 -0.079 0.000 1.195 44 R HN 0.533 nan 8.270 nan 0.000 0.450 45 S N 2.392 118.063 115.700 -0.047 0.000 2.572 45 S HA 0.367 4.838 4.470 0.001 0.000 0.279 45 S C 0.211 174.809 174.600 -0.002 0.000 1.341 45 S CA -0.218 57.969 58.200 -0.022 0.000 1.043 45 S CB 0.404 63.575 63.200 -0.048 0.000 0.887 45 S HN 0.262 nan 8.310 nan 0.000 0.516 46 L N 2.325 123.565 121.223 0.028 0.000 2.362 46 L HA 0.405 4.746 4.340 0.001 0.000 0.275 46 L C -0.179 176.711 176.870 0.033 0.000 0.998 46 L CA -0.703 54.169 54.840 0.053 0.000 0.820 46 L CB 1.361 43.496 42.059 0.126 0.000 1.270 46 L HN 0.609 nan 8.230 nan 0.000 0.415 47 D N 2.303 122.709 120.400 0.011 0.000 2.735 47 D HA -0.115 4.526 4.640 0.001 0.000 0.235 47 D C -2.227 174.041 176.300 -0.054 0.000 1.175 47 D CA 0.109 54.106 54.000 -0.006 0.000 0.683 47 D CB -0.049 40.779 40.800 0.048 0.000 1.008 47 D HN 0.202 nan 8.370 nan 0.000 0.416 48 P HA 0.132 nan 4.420 nan 0.000 0.274 48 P C 0.941 178.196 177.300 -0.076 0.000 1.231 48 P CA -0.152 62.896 63.100 -0.087 0.000 0.790 48 P CB 0.942 32.580 31.700 -0.103 0.000 0.951 49 T N -2.414 112.095 114.554 -0.074 0.000 3.057 49 T HA 0.156 4.507 4.350 0.001 0.000 0.254 49 T C 0.815 175.481 174.700 -0.056 0.000 1.094 49 T CA 0.392 62.457 62.100 -0.059 0.000 1.088 49 T CB -0.316 68.520 68.868 -0.053 0.000 0.934 49 T HN 0.680 nan 8.240 nan 0.000 0.497 50 S N -0.160 115.500 115.700 -0.067 0.000 2.636 50 S HA 0.575 5.046 4.470 0.001 0.000 0.268 50 S C -3.491 171.046 174.600 -0.106 0.000 1.159 50 S CA -1.511 56.649 58.200 -0.068 0.000 0.815 50 S CB 0.757 63.934 63.200 -0.038 0.000 1.130 50 S HN -0.039 nan 8.310 nan 0.000 0.471 51 P HA 0.317 nan 4.420 nan 0.000 0.264 51 P C -0.823 176.342 177.300 -0.226 0.000 1.193 51 P CA 0.692 63.598 63.100 -0.322 0.000 0.763 51 P CB -0.491 31.044 31.700 -0.275 0.000 0.810 52 Y N 0.641 120.919 120.300 -0.037 0.000 4.490 52 Y HA -0.206 4.345 4.550 0.001 0.000 0.233 52 Y C 0.430 176.303 175.900 -0.046 0.000 1.101 52 Y CA 0.483 58.560 58.100 -0.039 0.000 2.010 52 Y CB -2.721 35.719 38.460 -0.033 0.000 1.622 52 Y HN 0.433 nan 8.280 nan 0.000 0.675 53 Q N -0.087 119.714 119.800 0.001 0.000 2.943 53 Q HA 0.708 5.049 4.340 0.001 0.000 0.327 53 Q C 0.304 176.260 176.000 -0.072 0.000 0.937 53 Q CA 0.379 56.166 55.803 -0.026 0.000 0.914 53 Q CB 1.002 29.724 28.738 -0.028 0.000 1.339 53 Q HN 0.403 nan 8.270 nan 0.000 0.417 54 A N 0.350 123.127 122.820 -0.073 0.000 2.425 54 A HA 0.550 4.870 4.320 0.001 0.000 0.249 54 A C 1.246 178.712 177.584 -0.197 0.000 1.084 54 A CA 0.549 52.523 52.037 -0.106 0.000 0.781 54 A CB 0.644 19.605 19.000 -0.066 0.000 1.019 54 A HN 0.579 nan 8.150 nan 0.000 0.490 55 A N 1.736 124.383 122.820 -0.289 0.000 1.898 55 A HA 0.372 4.693 4.320 0.001 0.000 0.216 55 A C 0.342 177.311 177.584 -1.026 0.000 1.181 55 A CA 1.152 52.788 52.037 -0.667 0.000 0.620 55 A CB -0.291 18.280 19.000 -0.714 0.000 0.819 55 A HN 0.771 nan 8.150 nan 0.000 0.442 56 F N -2.384 117.514 119.950 -0.086 0.000 2.685 56 F HA 0.565 5.092 4.527 0.001 0.000 0.315 56 F C -0.274 175.493 175.800 -0.056 0.000 1.126 56 F CA -0.980 56.969 58.000 -0.085 0.000 0.950 56 F CB 1.614 40.540 39.000 -0.123 0.000 1.360 56 F HN -0.221 nan 8.300 nan 0.000 0.469 57 K N 1.118 121.619 120.400 0.167 0.000 2.426 57 K HA 0.671 4.992 4.320 0.001 0.000 0.251 57 K C -1.890 174.764 176.600 0.090 0.000 0.941 57 K CA -1.050 55.291 56.287 0.090 0.000 0.808 57 K CB 3.038 35.567 32.500 0.049 0.000 1.265 57 K HN 0.446 nan 8.250 nan 0.000 0.432 58 L N 2.509 123.778 121.223 0.077 0.000 2.282 58 L HA 0.399 4.739 4.340 0.001 0.000 0.288 58 L C -0.912 176.032 176.870 0.124 0.000 1.033 58 L CA 0.336 55.236 54.840 0.101 0.000 0.807 58 L CB 0.537 42.667 42.059 0.119 0.000 1.209 58 L HN 0.527 nan 8.230 nan 0.000 0.423 62 V N 4.163 124.351 119.914 0.457 0.000 2.435 62 V HA 0.510 4.630 4.120 0.001 0.000 0.290 62 V C 0.509 176.712 176.094 0.181 0.000 1.030 62 V CA -1.094 61.367 62.300 0.268 0.000 0.881 62 V CB 1.566 33.369 31.823 -0.033 0.000 0.983 62 V HN 0.988 nan 8.190 nan 0.000 0.445 63 N N 4.165 122.750 118.700 -0.191 0.000 2.371 63 N HA 0.174 4.915 4.740 0.001 0.000 0.243 63 N C 1.028 176.483 175.510 -0.091 0.000 1.287 63 N CA 0.238 53.005 53.050 -0.471 0.000 0.911 63 N CB 0.795 38.582 38.487 -1.166 0.000 1.142 63 N HN 0.646 nan 8.380 nan 0.000 0.451 64 A N 0.008 122.781 122.820 -0.079 0.000 2.019 64 A HA -0.143 4.177 4.320 0.001 0.000 0.219 64 A C 1.162 178.756 177.584 0.017 0.000 1.164 64 A CA 1.458 53.500 52.037 0.008 0.000 0.644 64 A CB -0.517 18.461 19.000 -0.036 0.000 0.805 64 A HN 0.725 nan 8.150 nan 0.000 0.449 65 D N -0.983 119.384 120.400 -0.055 0.000 2.355 65 D HA 0.172 4.813 4.640 0.001 0.000 0.218 65 D C 0.667 176.925 176.300 -0.069 0.000 1.004 65 D CA 0.310 54.277 54.000 -0.055 0.000 0.880 65 D CB -0.059 40.700 40.800 -0.068 0.000 0.911 65 D HN 0.391 nan 8.370 nan 0.000 0.528 66 L N -0.376 120.799 121.223 -0.081 0.000 4.291 66 L HA -0.248 4.092 4.340 0.001 0.000 0.413 66 L C 1.030 177.823 176.870 -0.128 0.000 1.162 66 L CA 0.950 55.708 54.840 -0.136 0.000 0.961 66 L CB -2.393 39.560 42.059 -0.177 0.000 2.095 66 L HN 0.181 nan 8.230 nan 0.000 0.838 67 T N -4.187 110.307 114.554 -0.100 0.000 3.040 67 T HA 0.536 4.887 4.350 0.001 0.000 0.266 67 T C 0.680 175.374 174.700 -0.009 0.000 1.005 67 T CA 0.393 62.457 62.100 -0.061 0.000 0.906 67 T CB 1.258 70.097 68.868 -0.049 0.000 1.082 67 T HN 0.502 nan 8.240 nan 0.000 0.531 68 G N 1.107 109.902 108.800 -0.008 0.000 2.692 68 G HA2 0.610 4.571 3.960 0.001 0.000 0.291 68 G HA3 0.610 4.571 3.960 0.001 0.000 0.291 68 G C -1.704 173.381 174.900 0.309 0.000 1.423 68 G CA -1.040 44.153 45.100 0.154 0.000 0.843 68 G HN 0.398 nan 8.290 nan 0.000 0.486 69 F N -0.889 119.203 119.950 0.237 0.000 2.664 69 F HA 0.915 5.443 4.527 0.002 0.000 0.317 69 F C -0.774 175.216 175.800 0.316 0.000 1.108 69 F CA -1.673 56.519 58.000 0.318 0.000 0.957 69 F CB 1.411 40.507 39.000 0.159 0.000 1.365 69 F HN 0.586 nan 8.300 nan 0.000 0.475 73 T N 0.623 115.205 114.554 0.048 0.000 2.794 73 T HA 0.788 5.139 4.350 0.001 0.000 0.280 73 T C 0.187 174.913 174.700 0.044 0.000 0.987 73 T CA -0.489 61.627 62.100 0.027 0.000 0.993 73 T CB 0.981 69.815 68.868 -0.057 0.000 0.939 73 T HN 1.071 nan 8.240 nan 0.000 0.449 74 V N -0.070 119.895 119.914 0.085 0.000 3.126 74 V HA 0.893 5.014 4.120 0.001 0.000 0.314 74 V C 0.563 176.771 176.094 0.191 0.000 1.138 74 V CA -0.877 61.486 62.300 0.105 0.000 1.034 74 V CB 1.189 33.052 31.823 0.067 0.000 1.075 74 V HN 1.171 nan 8.190 nan 0.000 0.442 75 T N -0.877 113.765 114.554 0.147 0.000 2.698 75 T HA 0.375 4.726 4.350 0.001 0.000 0.295 75 T C 1.444 176.145 174.700 0.001 0.000 1.007 75 T CA 0.375 62.521 62.100 0.077 0.000 0.980 75 T CB 0.537 69.407 68.868 0.004 0.000 1.036 75 T HN 1.590 nan 8.240 nan 0.000 0.526 76 G N 0.800 109.544 108.800 -0.094 0.000 2.498 76 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 76 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 76 G C 1.310 176.195 174.900 -0.026 0.000 1.119 76 G CA 0.785 45.845 45.100 -0.067 0.000 0.766 76 G HN 0.942 nan 8.290 nan 0.000 0.552 77 N N -0.106 118.582 118.700 -0.020 0.000 2.515 77 N HA 0.183 4.924 4.740 0.001 0.000 0.185 77 N C 1.654 177.167 175.510 0.003 0.000 1.109 77 N CA 1.091 54.136 53.050 -0.008 0.000 0.903 77 N CB -0.333 38.149 38.487 -0.009 0.000 0.969 77 N HN 0.427 nan 8.380 nan 0.000 0.450 78 G N -1.605 107.203 108.800 0.012 0.000 2.184 78 G HA2 -0.281 3.680 3.960 0.001 0.000 0.264 78 G HA3 -0.281 3.680 3.960 0.001 0.000 0.264 78 G C 0.549 175.462 174.900 0.022 0.000 0.975 78 G CA 0.576 45.688 45.100 0.020 0.000 0.642 78 G HN 0.341 nan 8.290 nan 0.000 0.536 79 V N -0.381 119.545 119.914 0.020 0.000 3.102 79 V HA 0.284 4.405 4.120 0.001 0.000 0.225 79 V C 1.219 177.326 176.094 0.023 0.000 1.301 79 V CA 1.166 63.477 62.300 0.018 0.000 1.308 79 V CB 0.209 32.038 31.823 0.010 0.000 1.129 79 V HN 0.460 nan 8.190 nan 0.000 0.502 80 Q N 2.347 122.162 119.800 0.026 0.000 2.289 80 Q HA 0.080 4.421 4.340 0.001 0.000 0.273 80 Q C -0.098 175.929 176.000 0.046 0.000 1.029 80 Q CA -0.135 55.686 55.803 0.031 0.000 0.896 80 Q CB 0.499 29.254 28.738 0.028 0.000 1.182 80 Q HN 0.360 nan 8.270 nan 0.000 0.385 81 R N 1.860 122.383 120.500 0.039 0.000 2.585 81 R HA 0.180 4.521 4.340 0.001 0.000 0.275 81 R C -0.620 175.714 176.300 0.057 0.000 1.018 81 R CA 0.462 56.587 56.100 0.042 0.000 1.072 81 R CB 0.456 30.773 30.300 0.029 0.000 0.953 81 R HN 0.635 nan 8.270 nan 0.000 0.419 82 A N 2.667 125.518 122.820 0.052 0.000 2.413 82 A HA 0.362 4.683 4.320 0.001 0.000 0.307 82 A C -0.707 176.848 177.584 -0.048 0.000 1.087 82 A CA -0.798 51.263 52.037 0.040 0.000 0.750 82 A CB 1.679 20.759 19.000 0.133 0.000 1.296 82 A HN 0.649 nan 8.150 nan 0.000 0.423 83 N N 1.586 120.244 118.700 -0.069 0.000 2.569 83 N HA 0.249 4.990 4.740 0.001 0.000 0.254 83 N C 0.256 175.652 175.510 -0.190 0.000 1.004 83 N CA -0.498 52.525 53.050 -0.045 0.000 0.904 83 N CB 1.036 39.555 38.487 0.054 0.000 1.165 83 N HN 0.684 nan 8.380 nan 0.000 0.513 84 I N -0.270 120.041 120.570 -0.430 0.000 3.684 84 I HA 0.230 4.401 4.170 0.001 0.000 0.304 84 I C -0.059 175.791 176.117 -0.445 0.000 1.278 84 I CA 0.310 61.193 61.300 -0.695 0.000 1.272 84 I CB -0.115 37.212 38.000 -1.121 0.000 1.029 84 I HN 0.100 nan 8.210 nan 0.000 0.458 85 F N 1.985 121.926 119.950 -0.015 0.000 2.559 85 F HA 0.338 4.865 4.527 0.001 0.000 0.286 85 F C 1.904 177.721 175.800 0.029 0.000 1.108 85 F CA 0.385 58.395 58.000 0.017 0.000 1.436 85 F CB -0.608 38.396 39.000 0.007 0.000 1.130 85 F HN -0.104 nan 8.300 nan 0.000 0.584 86 K N 1.506 122.031 120.400 0.209 0.000 2.473 86 K HA -0.035 4.286 4.320 0.001 0.000 0.277 86 K C 0.642 177.292 176.600 0.082 0.000 1.052 86 K CA 0.641 57.005 56.287 0.128 0.000 1.114 86 K CB -1.405 31.159 32.500 0.106 0.000 0.869 86 K HN 0.463 nan 8.250 nan 0.000 0.481 87 N N 1.016 119.754 118.700 0.062 0.000 2.708 87 N HA -0.210 4.531 4.740 0.001 0.000 0.251 87 N C 0.048 175.567 175.510 0.014 0.000 1.123 87 N CA 1.631 54.699 53.050 0.030 0.000 0.739 87 N CB -1.065 37.431 38.487 0.014 0.000 1.113 87 N HN 1.037 nan 8.380 nan 0.000 0.561 88 D N -2.270 118.154 120.400 0.040 0.000 2.708 88 D HA -0.220 4.421 4.640 0.001 0.000 0.236 88 D C 0.855 177.123 176.300 -0.055 0.000 1.146 88 D CA 1.067 55.080 54.000 0.022 0.000 0.662 88 D CB -1.060 39.758 40.800 0.031 0.000 1.059 88 D HN 0.653 nan 8.370 nan 0.000 0.428 89 A N 0.087 122.826 122.820 -0.134 0.000 2.169 89 A HA -0.037 4.284 4.320 0.001 0.000 0.212 89 A C 0.822 178.026 177.584 -0.634 0.000 1.153 89 A CA 0.682 52.500 52.037 -0.364 0.000 0.756 89 A CB 0.193 18.931 19.000 -0.436 0.000 0.813 89 A HN 0.511 nan 8.150 nan 0.000 0.471 90 H N -0.834 118.229 119.070 -0.010 0.000 2.511 90 H HA 0.166 4.722 4.556 0.001 0.000 0.228 90 H C -2.124 173.179 175.328 -0.041 0.000 1.424 90 H CA -1.239 54.811 56.048 0.002 0.000 1.321 90 H CB 0.429 30.198 29.762 0.012 0.000 1.720 90 H HN 0.336 nan 8.280 nan 0.000 0.512 91 P HA -0.133 nan 4.420 nan 0.000 0.217 91 P C 1.154 178.471 177.300 0.030 0.000 1.150 91 P CA 1.056 64.169 63.100 0.023 0.000 0.832 91 P CB 0.685 32.394 31.700 0.016 0.000 0.787 92 E N 0.214 120.440 120.200 0.044 0.000 2.072 92 E HA -0.101 4.250 4.350 0.001 0.000 0.191 92 E C 2.300 178.922 176.600 0.037 0.000 0.985 92 E CA 1.160 57.581 56.400 0.035 0.000 0.801 92 E CB -0.527 29.192 29.700 0.032 0.000 0.750 92 E HN 0.172 nan 8.360 nan 0.000 0.452 93 A N 0.994 123.854 122.820 0.067 0.000 1.902 93 A HA -0.155 4.166 4.320 0.001 0.000 0.217 93 A C 2.509 180.066 177.584 -0.045 0.000 1.181 93 A CA 1.227 53.293 52.037 0.048 0.000 0.623 93 A CB -0.698 18.380 19.000 0.131 0.000 0.818 93 A HN 0.118 nan 8.150 nan 0.000 0.443 94 V N 0.258 120.115 119.914 -0.094 0.000 2.343 94 V HA -0.212 3.908 4.120 0.001 0.000 0.247 94 V C 2.583 178.688 176.094 0.019 0.000 1.051 94 V CA 2.114 64.347 62.300 -0.113 0.000 1.036 94 V CB -0.721 31.032 31.823 -0.117 0.000 0.654 94 V HN 0.503 nan 8.190 nan 0.000 0.451 95 E N -0.136 120.084 120.200 0.035 0.000 2.077 95 E HA -0.274 4.077 4.350 0.001 0.000 0.193 95 E C 2.174 178.822 176.600 0.080 0.000 0.989 95 E CA 1.546 57.985 56.400 0.065 0.000 0.800 95 E CB -0.286 29.442 29.700 0.046 0.000 0.746 95 E HN 0.729 nan 8.360 nan 0.000 0.452 96 Q N 0.420 120.246 119.800 0.044 0.000 2.046 96 Q HA -0.116 4.225 4.340 0.001 0.000 0.200 96 Q C 2.453 178.503 176.000 0.083 0.000 0.975 96 Q CA 1.013 56.844 55.803 0.047 0.000 0.836 96 Q CB -0.143 28.600 28.738 0.008 0.000 0.896 96 Q HN 0.262 nan 8.270 nan 0.000 0.428 97 L N 0.565 121.816 121.223 0.046 0.000 2.012 97 L HA -0.241 4.100 4.340 0.001 0.000 0.210 97 L C 2.423 179.317 176.870 0.041 0.000 1.073 97 L CA 1.456 56.316 54.840 0.033 0.000 0.748 97 L CB -0.217 41.849 42.059 0.011 0.000 0.891 97 L HN 0.156 nan 8.230 nan 0.000 0.431 98 R N -0.973 119.584 120.500 0.094 0.000 2.096 98 R HA -0.213 4.127 4.340 0.001 0.000 0.235 98 R C 2.118 178.457 176.300 0.066 0.000 1.127 98 R CA 1.792 57.954 56.100 0.104 0.000 0.968 98 R CB -1.238 29.147 30.300 0.141 0.000 0.861 98 R HN 0.519 nan 8.270 nan 0.000 0.440 99 Y N 1.317 121.606 120.300 -0.018 0.000 2.145 99 Y HA -0.178 4.373 4.550 0.001 0.000 0.286 99 Y C 2.219 178.066 175.900 -0.088 0.000 1.145 99 Y CA 1.528 59.609 58.100 -0.032 0.000 1.148 99 Y CB -0.325 38.126 38.460 -0.016 0.000 0.981 99 Y HN -0.102 nan 8.280 nan 0.000 0.507 100 I N -0.247 120.345 120.570 0.035 0.000 2.142 100 I HA -0.358 3.813 4.170 0.001 0.000 0.240 100 I C 2.232 178.016 176.117 -0.556 0.000 1.078 100 I CA 1.524 62.717 61.300 -0.179 0.000 1.343 100 I CB -0.483 37.459 38.000 -0.096 0.000 1.046 100 I HN 0.232 nan 8.210 nan 0.000 0.405 101 L N 0.315 121.267 121.223 -0.452 0.000 2.201 101 L HA -0.125 4.216 4.340 0.001 0.000 0.212 101 L C 2.782 179.511 176.870 -0.235 0.000 1.105 101 L CA 0.838 55.384 54.840 -0.490 0.000 0.775 101 L CB -0.742 41.108 42.059 -0.349 0.000 0.913 101 L HN 0.243 nan 8.230 nan 0.000 0.440 102 A N 0.493 123.206 122.820 -0.179 0.000 1.933 102 A HA -0.206 4.115 4.320 0.001 0.000 0.218 102 A C 2.040 179.552 177.584 -0.120 0.000 1.175 102 A CA 1.703 53.670 52.037 -0.116 0.000 0.628 102 A CB -0.462 18.439 19.000 -0.164 0.000 0.814 102 A HN 0.424 nan 8.150 nan 0.000 0.444 103 N N -0.403 118.182 118.700 -0.192 0.000 2.166 103 N HA -0.109 4.632 4.740 0.001 0.000 0.186 103 N C 1.297 176.887 175.510 0.133 0.000 1.019 103 N CA 1.244 54.254 53.050 -0.067 0.000 0.856 103 N CB -0.512 37.938 38.487 -0.062 0.000 0.993 103 N HN 0.452 nan 8.380 nan 0.000 0.426 104 F N 1.324 121.220 119.950 -0.089 0.000 2.234 104 F HA 0.074 4.602 4.527 0.001 0.000 0.299 104 F C 2.278 178.035 175.800 -0.073 0.000 1.087 104 F CA -0.093 57.851 58.000 -0.093 0.000 1.340 104 F CB -0.988 37.939 39.000 -0.121 0.000 1.031 104 F HN -0.026 nan 8.300 nan 0.000 0.500 105 I N -0.182 120.471 120.570 0.138 0.000 2.252 105 I HA -0.210 3.961 4.170 0.001 0.000 0.245 105 I C 2.176 178.314 176.117 0.034 0.000 1.102 105 I CA 1.108 62.454 61.300 0.078 0.000 1.385 105 I CB -0.331 37.715 38.000 0.077 0.000 1.064 105 I HN -0.041 nan 8.210 nan 0.000 0.414 106 E N 0.724 120.938 120.200 0.024 0.000 2.338 106 E HA -0.086 4.265 4.350 0.001 0.000 0.197 106 E C 1.372 177.974 176.600 0.004 0.000 1.007 106 E CA 0.729 57.132 56.400 0.005 0.000 0.849 106 E CB -0.025 29.670 29.700 -0.009 0.000 0.774 106 E HN 0.359 nan 8.360 nan 0.000 0.506 107 R N 0.776 121.284 120.500 0.013 0.000 2.586 107 R HA 0.056 4.396 4.340 0.001 0.000 0.336 107 R C -0.354 175.915 176.300 -0.051 0.000 1.060 107 R CA -0.129 55.964 56.100 -0.010 0.000 1.079 107 R CB -0.035 30.270 30.300 0.007 0.000 1.317 107 R HN -0.028 nan 8.270 nan 0.000 0.568 108 D N 0.281 120.651 120.400 -0.050 0.000 2.746 108 D HA -0.181 4.459 4.640 0.001 0.000 0.236 108 D C 0.350 176.562 176.300 -0.146 0.000 1.129 108 D CA 0.553 54.503 54.000 -0.083 0.000 0.691 108 D CB -1.162 39.590 40.800 -0.080 0.000 1.077 108 D HN 0.375 nan 8.370 nan 0.000 0.432 109 I N -1.126 119.349 120.570 -0.158 0.000 2.947 109 I HA 0.152 4.323 4.170 0.001 0.000 0.263 109 I C 1.122 177.091 176.117 -0.247 0.000 1.130 109 I CA 0.226 61.356 61.300 -0.283 0.000 1.448 109 I CB 0.141 37.874 38.000 -0.444 0.000 1.222 109 I HN 0.016 nan 8.210 nan 0.000 0.453 110 L N 0.134 121.297 121.223 -0.100 0.000 2.333 110 L HA 0.507 4.848 4.340 0.001 0.000 0.263 110 L C -0.382 176.511 176.870 0.039 0.000 1.014 110 L CA -0.574 54.244 54.840 -0.036 0.000 0.820 110 L CB 2.160 44.284 42.059 0.109 0.000 1.352 110 L HN 0.117 nan 8.230 nan 0.000 0.421 111 T N -2.418 112.166 114.554 0.050 0.000 2.907 111 T HA 0.810 5.160 4.350 0.001 0.000 0.290 111 T C -0.350 174.367 174.700 0.028 0.000 1.066 111 T CA -0.603 61.521 62.100 0.040 0.000 1.012 111 T CB 2.136 71.002 68.868 -0.004 0.000 1.184 111 T HN 0.716 nan 8.240 nan 0.000 0.522 112 T N -1.386 113.134 114.554 -0.055 0.000 2.887 112 T HA 0.618 4.969 4.350 0.001 0.000 0.292 112 T C -0.908 173.722 174.700 -0.118 0.000 1.087 112 T CA -0.856 61.133 62.100 -0.185 0.000 1.009 112 T CB 1.445 70.130 68.868 -0.305 0.000 1.203 112 T HN 0.570 nan 8.240 nan 0.000 0.518 113 D N 0.000 120.322 120.400 -0.130 0.000 6.856 113 D HA 0.000 4.641 4.640 0.001 0.000 0.175 113 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 113 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 113 D HN 0.000 nan 8.370 nan 0.000 0.683