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 1trr_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQQSPYSAAM AEQRHEEWLR FVDLLKNAYQ NDLHLPLLNL MLTPDEREAL DATA SEQUENCE GTRVRIVEEL LRGEMSQREL KNELGAGIAT ITRGSNSLKA APVELRQWLE DATA SEQUENCE EVLLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.052 0.000 1.274 2 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 3 Q N 1.804 121.565 119.800 -0.066 0.000 2.507 3 Q HA 0.263 4.798 4.340 0.326 0.000 0.317 3 Q C -0.349 175.605 176.000 -0.076 0.000 0.798 3 Q CA -0.057 55.711 55.803 -0.059 0.000 1.063 3 Q CB 1.143 29.851 28.738 -0.050 0.000 1.410 3 Q HN 1.283 nan 8.270 nan 0.000 0.386 4 Q N 1.108 120.858 119.800 -0.084 0.000 2.457 4 Q HA -0.179 4.356 4.340 0.326 0.000 0.333 4 Q C -0.481 175.417 176.000 -0.169 0.000 1.448 4 Q CA 0.782 56.524 55.803 -0.102 0.000 0.891 4 Q CB -1.852 26.841 28.738 -0.075 0.000 1.142 4 Q HN 0.574 nan 8.270 nan 0.000 0.375 5 S N 0.569 116.135 115.700 -0.223 0.000 3.388 5 S HA -0.136 4.529 4.470 0.326 0.000 0.134 5 S C -1.055 173.147 174.600 -0.664 0.000 0.306 5 S CA 0.192 58.131 58.200 -0.435 0.000 1.409 5 S CB -0.407 62.520 63.200 -0.456 0.000 0.732 5 S HN 0.634 nan 8.310 nan 0.000 0.223 6 P HA -0.018 nan 4.420 nan 0.000 0.234 6 P C 0.459 177.646 177.300 -0.189 0.000 1.167 6 P CA 0.301 63.246 63.100 -0.258 0.000 0.763 6 P CB -0.496 31.136 31.700 -0.113 0.000 0.835 7 Y N -1.088 119.202 120.300 -0.016 0.000 4.413 7 Y HA -0.263 4.481 4.550 0.324 0.000 0.205 7 Y C 0.722 176.613 175.900 -0.015 0.000 1.045 7 Y CA 0.572 58.661 58.100 -0.018 0.000 1.663 7 Y CB -3.256 35.194 38.460 -0.017 0.000 1.552 7 Y HN 0.149 nan 8.280 nan 0.000 0.600 8 S N -0.305 115.433 115.700 0.063 0.000 2.399 8 S HA 0.694 5.359 4.470 0.326 0.000 0.301 8 S C 1.254 175.872 174.600 0.031 0.000 1.093 8 S CA -0.335 57.890 58.200 0.042 0.000 1.077 8 S CB 1.658 64.866 63.200 0.013 0.000 0.980 8 S HN 0.467 nan 8.310 nan 0.000 0.494 9 A N 4.308 127.147 122.820 0.032 0.000 2.139 9 A HA 0.069 4.585 4.320 0.326 0.000 0.221 9 A C 2.291 179.884 177.584 0.016 0.000 1.159 9 A CA 1.699 53.748 52.037 0.019 0.000 0.662 9 A CB -1.335 17.673 19.000 0.014 0.000 0.796 9 A HN 1.358 nan 8.150 nan 0.000 0.463 10 A N -1.231 121.599 122.820 0.017 0.000 1.848 10 A HA -0.106 4.410 4.320 0.326 0.000 0.217 10 A C 1.744 179.337 177.584 0.015 0.000 1.220 10 A CA 2.308 54.354 52.037 0.014 0.000 0.645 10 A CB -0.305 18.702 19.000 0.011 0.000 0.842 10 A HN 0.590 nan 8.150 nan 0.000 0.451 11 M N -0.975 118.632 119.600 0.013 0.000 2.785 11 M HA 0.535 5.211 4.480 0.326 0.000 0.374 11 M C 1.078 177.389 176.300 0.018 0.000 1.221 11 M CA -0.300 55.011 55.300 0.017 0.000 0.912 11 M CB -0.332 32.276 32.600 0.013 0.000 1.355 11 M HN 0.385 nan 8.290 nan 0.000 0.513 12 A N -0.434 122.396 122.820 0.017 0.000 2.216 12 A HA -0.028 4.488 4.320 0.326 0.000 0.214 12 A C 1.713 179.321 177.584 0.040 0.000 1.160 12 A CA 1.279 53.327 52.037 0.018 0.000 0.725 12 A CB -0.344 18.662 19.000 0.009 0.000 0.784 12 A HN 0.561 nan 8.150 nan 0.000 0.472 13 E N -0.786 119.442 120.200 0.048 0.000 2.086 13 E HA -0.118 4.428 4.350 0.326 0.000 0.190 13 E C 2.135 178.801 176.600 0.110 0.000 0.975 13 E CA 1.062 57.510 56.400 0.079 0.000 0.813 13 E CB -0.205 29.530 29.700 0.059 0.000 0.768 13 E HN 0.764 nan 8.360 nan 0.000 0.457 14 Q N 1.207 121.054 119.800 0.078 0.000 1.990 14 Q HA -0.149 4.386 4.340 0.326 0.000 0.200 14 Q C 1.814 177.871 176.000 0.095 0.000 0.980 14 Q CA 1.219 57.068 55.803 0.076 0.000 0.832 14 Q CB 0.003 28.770 28.738 0.049 0.000 0.897 14 Q HN 0.161 nan 8.270 nan 0.000 0.427 15 R N -0.186 120.362 120.500 0.081 0.000 2.417 15 R HA -0.179 4.357 4.340 0.326 0.000 0.220 15 R C 1.769 178.159 176.300 0.150 0.000 1.128 15 R CA 1.349 57.501 56.100 0.087 0.000 1.048 15 R CB -0.638 29.690 30.300 0.047 0.000 0.835 15 R HN 0.544 nan 8.270 nan 0.000 0.483 16 H N 0.759 119.908 119.070 0.131 0.000 2.439 16 H HA 0.077 4.829 4.556 0.328 0.000 0.299 16 H C 0.887 176.352 175.328 0.229 0.000 1.033 16 H CA 0.336 56.507 56.048 0.205 0.000 1.348 16 H CB 0.634 30.482 29.762 0.144 0.000 1.449 16 H HN 0.080 nan 8.280 nan 0.000 0.544 17 E N 0.920 121.205 120.200 0.142 0.000 2.274 17 E HA -0.090 4.455 4.350 0.326 0.000 0.194 17 E C 1.932 178.545 176.600 0.022 0.000 0.996 17 E CA 0.739 57.152 56.400 0.021 0.000 0.840 17 E CB 0.118 29.852 29.700 0.056 0.000 0.772 17 E HN 0.625 nan 8.360 nan 0.000 0.491 18 E N -0.510 119.746 120.200 0.093 0.000 2.112 18 E HA -0.119 4.427 4.350 0.326 0.000 0.190 18 E C 1.789 178.477 176.600 0.147 0.000 0.979 18 E CA 0.444 56.905 56.400 0.100 0.000 0.814 18 E CB -0.299 29.468 29.700 0.113 0.000 0.762 18 E HN 0.448 nan 8.360 nan 0.000 0.460 19 W N 2.172 123.482 121.300 0.017 0.000 2.381 19 W HA -0.135 4.703 4.660 0.297 0.000 0.301 19 W C 1.451 178.005 176.519 0.058 0.000 1.205 19 W CA 0.866 58.243 57.345 0.053 0.000 1.285 19 W CB -0.124 29.361 29.460 0.041 0.000 1.133 19 W HN 0.014 nan 8.180 nan 0.000 0.521 20 L N 0.685 121.694 121.223 -0.356 0.000 2.141 20 L HA -0.158 4.378 4.340 0.326 0.000 0.209 20 L C 2.844 179.536 176.870 -0.297 0.000 1.094 20 L CA 1.209 55.786 54.840 -0.438 0.000 0.763 20 L CB -0.883 40.992 42.059 -0.307 0.000 0.908 20 L HN -0.059 nan 8.230 nan 0.000 0.437 21 R N -0.375 120.029 120.500 -0.159 0.000 2.092 21 R HA -0.194 4.341 4.340 0.326 0.000 0.231 21 R C 2.303 178.532 176.300 -0.118 0.000 1.119 21 R CA 1.485 57.524 56.100 -0.102 0.000 0.970 21 R CB -0.227 30.057 30.300 -0.026 0.000 0.864 21 R HN 0.217 nan 8.270 nan 0.000 0.440 22 F N 0.456 120.258 119.950 -0.248 0.000 2.113 22 F HA -0.167 4.477 4.527 0.195 0.000 0.297 22 F C 1.847 177.441 175.800 -0.343 0.000 1.103 22 F CA 1.264 59.114 58.000 -0.250 0.000 1.248 22 F CB -0.488 38.373 39.000 -0.231 0.000 0.999 22 F HN -0.243 nan 8.300 nan 0.000 0.475 23 V N 0.684 120.202 119.914 -0.659 0.000 2.324 23 V HA -0.340 3.975 4.120 0.326 0.000 0.250 23 V C 2.109 177.924 176.094 -0.464 0.000 1.060 23 V CA 2.368 64.271 62.300 -0.661 0.000 1.042 23 V CB -0.768 30.677 31.823 -0.631 0.000 0.650 23 V HN 0.295 nan 8.190 nan 0.000 0.450 24 D N -0.521 119.670 120.400 -0.349 0.000 2.117 24 D HA -0.114 4.721 4.640 0.326 0.000 0.198 24 D C 1.900 178.065 176.300 -0.225 0.000 0.982 24 D CA 0.967 54.826 54.000 -0.236 0.000 0.828 24 D CB -0.302 40.396 40.800 -0.171 0.000 0.967 24 D HN 0.341 nan 8.370 nan 0.000 0.464 25 L N 0.369 121.437 121.223 -0.259 0.000 2.046 25 L HA -0.111 4.425 4.340 0.326 0.000 0.208 25 L C 2.020 178.730 176.870 -0.267 0.000 1.077 25 L CA 1.287 55.996 54.840 -0.219 0.000 0.747 25 L CB -0.551 41.396 42.059 -0.186 0.000 0.896 25 L HN 0.034 nan 8.230 nan 0.000 0.432 26 L N -0.102 120.845 121.223 -0.460 0.000 2.083 26 L HA -0.219 4.317 4.340 0.326 0.000 0.209 26 L C 2.550 179.337 176.870 -0.137 0.000 1.083 26 L CA 2.089 56.693 54.840 -0.394 0.000 0.752 26 L CB -0.885 40.804 42.059 -0.617 0.000 0.899 26 L HN 0.416 nan 8.230 nan 0.000 0.433 27 K N -0.625 119.695 120.400 -0.133 0.000 2.044 27 K HA -0.246 4.270 4.320 0.326 0.000 0.210 27 K C 1.928 178.528 176.600 -0.000 0.000 1.049 27 K CA 2.023 58.290 56.287 -0.032 0.000 0.927 27 K CB -0.135 32.307 32.500 -0.097 0.000 0.713 27 K HN 0.347 nan 8.250 nan 0.000 0.443 28 N N 0.404 119.074 118.700 -0.050 0.000 2.120 28 N HA -0.112 4.824 4.740 0.326 0.000 0.188 28 N C 1.578 177.084 175.510 -0.007 0.000 1.024 28 N CA 1.411 54.444 53.050 -0.029 0.000 0.852 28 N CB -0.451 38.007 38.487 -0.049 0.000 1.003 28 N HN 0.357 nan 8.380 nan 0.000 0.424 29 A N 0.029 122.823 122.820 -0.044 0.000 1.892 29 A HA -0.221 4.294 4.320 0.326 0.000 0.218 29 A C 1.926 179.524 177.584 0.024 0.000 1.188 29 A CA 1.401 53.408 52.037 -0.050 0.000 0.631 29 A CB -1.145 17.778 19.000 -0.129 0.000 0.822 29 A HN 0.367 nan 8.150 nan 0.000 0.447 30 Y N 0.198 120.511 120.300 0.020 0.000 2.224 30 Y HA -0.223 4.435 4.550 0.180 0.000 0.289 30 Y C 2.785 178.691 175.900 0.011 0.000 1.146 30 Y CA 1.929 60.005 58.100 -0.041 0.000 1.182 30 Y CB -0.293 38.050 38.460 -0.195 0.000 0.983 30 Y HN 0.446 nan 8.280 nan 0.000 0.524 31 Q N -0.655 119.233 119.800 0.145 0.000 2.230 31 Q HA -0.118 4.417 4.340 0.326 0.000 0.202 31 Q C 1.156 177.200 176.000 0.074 0.000 0.963 31 Q CA 0.943 56.797 55.803 0.084 0.000 0.866 31 Q CB -0.092 28.670 28.738 0.040 0.000 0.931 31 Q HN 0.550 nan 8.270 nan 0.000 0.452 32 N N 0.399 119.140 118.700 0.070 0.000 2.236 32 N HA -0.032 4.903 4.740 0.326 0.000 0.196 32 N C -0.490 175.052 175.510 0.053 0.000 1.114 32 N CA 0.213 53.290 53.050 0.043 0.000 0.859 32 N CB 0.661 39.156 38.487 0.013 0.000 0.982 32 N HN 0.105 nan 8.380 nan 0.000 0.493 33 D N 0.277 120.753 120.400 0.127 0.000 2.981 33 D HA -0.158 4.678 4.640 0.326 0.000 0.223 33 D C 0.272 176.518 176.300 -0.089 0.000 1.151 33 D CA 0.480 54.549 54.000 0.114 0.000 0.827 33 D CB -1.100 39.737 40.800 0.062 0.000 1.101 33 D HN 0.327 nan 8.370 nan 0.000 0.426 34 L N 0.143 121.324 121.223 -0.069 0.000 2.910 34 L HA 0.131 4.666 4.340 0.326 0.000 0.252 34 L C 1.936 178.680 176.870 -0.211 0.000 1.195 34 L CA -0.297 54.452 54.840 -0.152 0.000 1.003 34 L CB -0.024 41.988 42.059 -0.078 0.000 1.328 34 L HN 0.196 nan 8.230 nan 0.000 0.540 35 H N -2.495 116.422 119.070 -0.255 0.000 2.357 35 H HA -0.132 4.614 4.556 0.317 0.000 0.301 35 H C 2.080 177.257 175.328 -0.253 0.000 1.082 35 H CA 0.820 56.616 56.048 -0.421 0.000 1.342 35 H CB -0.065 29.100 29.762 -0.995 0.000 1.389 35 H HN 0.089 nan 8.280 nan 0.000 0.511 36 L N 1.555 122.452 121.223 -0.542 0.000 1.970 36 L HA -0.059 4.477 4.340 0.326 0.000 0.212 36 L C -0.465 176.323 176.870 -0.136 0.000 1.071 36 L CA 1.634 56.327 54.840 -0.245 0.000 0.751 36 L CB -1.316 40.581 42.059 -0.269 0.000 0.889 36 L HN 0.328 nan 8.230 nan 0.000 0.432 37 P HA -0.152 nan 4.420 nan 0.000 0.221 37 P C 2.020 179.292 177.300 -0.048 0.000 1.150 37 P CA 0.961 64.014 63.100 -0.079 0.000 0.800 37 P CB 0.037 31.691 31.700 -0.077 0.000 0.787 38 L N -0.471 120.716 121.223 -0.060 0.000 2.093 38 L HA -0.053 4.482 4.340 0.326 0.000 0.208 38 L C 2.372 179.266 176.870 0.040 0.000 1.085 38 L CA 1.595 56.426 54.840 -0.014 0.000 0.755 38 L CB -1.219 40.816 42.059 -0.040 0.000 0.904 38 L HN -0.195 nan 8.230 nan 0.000 0.435 39 L N -0.479 120.761 121.223 0.030 0.000 2.291 39 L HA -0.079 4.456 4.340 0.326 0.000 0.214 39 L C 1.933 178.839 176.870 0.059 0.000 1.120 39 L CA 0.372 55.263 54.840 0.085 0.000 0.799 39 L CB -0.591 41.521 42.059 0.088 0.000 0.925 39 L HN 0.324 nan 8.230 nan 0.000 0.446 40 N N -0.101 118.615 118.700 0.026 0.000 2.354 40 N HA -0.102 4.834 4.740 0.326 0.000 0.179 40 N C 1.678 177.201 175.510 0.021 0.000 1.021 40 N CA 0.788 53.849 53.050 0.018 0.000 0.887 40 N CB 0.034 38.521 38.487 0.001 0.000 0.974 40 N HN 0.189 nan 8.380 nan 0.000 0.437 41 L N 0.122 121.359 121.223 0.025 0.000 2.095 41 L HA 0.135 4.670 4.340 0.326 0.000 0.204 41 L C 1.783 178.676 176.870 0.038 0.000 1.080 41 L CA 1.370 56.226 54.840 0.026 0.000 0.759 41 L CB -0.305 41.769 42.059 0.024 0.000 0.914 41 L HN -0.024 nan 8.230 nan 0.000 0.439 42 M N -0.537 119.102 119.600 0.065 0.000 2.349 42 M HA 0.119 4.795 4.480 0.326 0.000 0.266 42 M C 0.702 177.011 176.300 0.015 0.000 1.076 42 M CA 0.807 56.144 55.300 0.062 0.000 1.126 42 M CB -0.634 32.065 32.600 0.166 0.000 1.392 42 M HN 0.109 nan 8.290 nan 0.000 0.440 43 L N 0.090 121.333 121.223 0.032 0.000 2.322 43 L HA 0.373 4.909 4.340 0.326 0.000 0.269 43 L C 0.712 177.591 176.870 0.016 0.000 1.012 43 L CA -0.785 54.066 54.840 0.018 0.000 0.815 43 L CB 1.758 43.842 42.059 0.042 0.000 1.295 43 L HN 0.125 nan 8.230 nan 0.000 0.438 44 T N -2.719 111.841 114.554 0.009 0.000 2.881 44 T HA 0.317 4.863 4.350 0.326 0.000 0.278 44 T C -2.064 172.644 174.700 0.015 0.000 0.982 44 T CA -1.742 60.363 62.100 0.009 0.000 0.989 44 T CB 1.520 70.390 68.868 0.003 0.000 1.058 44 T HN 0.301 nan 8.240 nan 0.000 0.529 45 P HA -0.043 nan 4.420 nan 0.000 0.216 45 P C 0.981 178.291 177.300 0.017 0.000 1.150 45 P CA 1.054 64.163 63.100 0.015 0.000 0.837 45 P CB -0.039 31.668 31.700 0.012 0.000 0.786 46 D N -0.807 119.601 120.400 0.013 0.000 2.144 46 D HA -0.156 4.679 4.640 0.326 0.000 0.199 46 D C 1.811 178.120 176.300 0.015 0.000 0.984 46 D CA 0.983 54.990 54.000 0.012 0.000 0.834 46 D CB -0.118 40.686 40.800 0.007 0.000 0.955 46 D HN 0.206 nan 8.370 nan 0.000 0.465 47 E N -0.314 119.896 120.200 0.016 0.000 2.072 47 E HA -0.100 4.446 4.350 0.326 0.000 0.190 47 E C 2.304 178.924 176.600 0.034 0.000 0.982 47 E CA 0.475 56.887 56.400 0.021 0.000 0.803 47 E CB 0.077 29.786 29.700 0.015 0.000 0.755 47 E HN 0.239 nan 8.360 nan 0.000 0.453 48 R N 1.008 121.530 120.500 0.038 0.000 2.083 48 R HA -0.161 4.374 4.340 0.326 0.000 0.237 48 R C 2.226 178.552 176.300 0.044 0.000 1.137 48 R CA 1.471 57.600 56.100 0.048 0.000 0.951 48 R CB -0.226 30.102 30.300 0.046 0.000 0.851 48 R HN 0.254 nan 8.270 nan 0.000 0.434 49 E N 0.561 120.781 120.200 0.033 0.000 2.051 49 E HA -0.169 4.376 4.350 0.326 0.000 0.192 49 E C 2.104 178.721 176.600 0.029 0.000 0.991 49 E CA 1.139 57.557 56.400 0.029 0.000 0.799 49 E CB -0.165 29.548 29.700 0.022 0.000 0.748 49 E HN 0.353 nan 8.360 nan 0.000 0.449 50 A N 1.248 124.084 122.820 0.027 0.000 1.940 50 A HA -0.193 4.322 4.320 0.326 0.000 0.219 50 A C 2.201 179.805 177.584 0.033 0.000 1.176 50 A CA 1.219 53.271 52.037 0.025 0.000 0.631 50 A CB -0.688 18.324 19.000 0.020 0.000 0.814 50 A HN 0.149 nan 8.150 nan 0.000 0.446 51 L N -0.852 120.396 121.223 0.043 0.000 2.093 51 L HA -0.105 4.430 4.340 0.326 0.000 0.208 51 L C 2.816 179.719 176.870 0.055 0.000 1.085 51 L CA 0.911 55.785 54.840 0.057 0.000 0.755 51 L CB -0.695 41.408 42.059 0.075 0.000 0.904 51 L HN 0.501 nan 8.230 nan 0.000 0.435 52 G N -0.744 108.085 108.800 0.048 0.000 2.459 52 G HA2 -0.261 3.895 3.960 0.326 0.000 0.217 52 G HA3 -0.261 3.895 3.960 0.326 0.000 0.217 52 G C 1.559 176.481 174.900 0.036 0.000 1.183 52 G CA 1.327 46.454 45.100 0.044 0.000 0.776 52 G HN 0.267 nan 8.290 nan 0.000 0.552 53 T N 0.812 115.384 114.554 0.031 0.000 2.720 53 T HA -0.120 4.426 4.350 0.326 0.000 0.268 53 T C 2.493 177.209 174.700 0.027 0.000 1.037 53 T CA 1.383 63.498 62.100 0.025 0.000 1.144 53 T CB -0.170 68.711 68.868 0.021 0.000 0.864 53 T HN 0.313 nan 8.240 nan 0.000 0.444 54 R N 0.852 121.371 120.500 0.032 0.000 2.096 54 R HA -0.050 4.485 4.340 0.326 0.000 0.235 54 R C 2.712 179.035 176.300 0.038 0.000 1.127 54 R CA 1.443 57.564 56.100 0.034 0.000 0.968 54 R CB -0.874 29.450 30.300 0.040 0.000 0.861 54 R HN 0.474 nan 8.270 nan 0.000 0.440 55 V N -0.656 119.284 119.914 0.043 0.000 2.358 55 V HA -0.150 4.165 4.120 0.326 0.000 0.246 55 V C 2.176 178.287 176.094 0.027 0.000 1.047 55 V CA 1.294 63.619 62.300 0.042 0.000 1.035 55 V CB -0.479 31.373 31.823 0.048 0.000 0.658 55 V HN 0.110 nan 8.190 nan 0.000 0.452 56 R N 0.421 120.935 120.500 0.023 0.000 2.073 56 R HA 0.034 4.569 4.340 0.326 0.000 0.234 56 R C 2.346 178.653 176.300 0.012 0.000 1.134 56 R CA 2.117 58.225 56.100 0.014 0.000 0.952 56 R CB -0.869 29.440 30.300 0.014 0.000 0.850 56 R HN 0.572 nan 8.270 nan 0.000 0.433 57 I N 0.288 120.868 120.570 0.016 0.000 2.127 57 I HA -0.290 4.076 4.170 0.326 0.000 0.241 57 I C 2.436 178.562 176.117 0.014 0.000 1.075 57 I CA 1.289 62.598 61.300 0.014 0.000 1.334 57 I CB -0.361 37.649 38.000 0.017 0.000 1.040 57 I HN -0.079 nan 8.210 nan 0.000 0.405 58 V N 0.925 120.851 119.914 0.020 0.000 2.287 58 V HA -0.321 3.995 4.120 0.326 0.000 0.248 58 V C 2.517 178.618 176.094 0.011 0.000 1.053 58 V CA 2.322 64.636 62.300 0.022 0.000 1.027 58 V CB -0.712 31.133 31.823 0.036 0.000 0.646 58 V HN 0.563 nan 8.190 nan 0.000 0.447 59 E N 0.109 120.312 120.200 0.005 0.000 2.023 59 E HA -0.273 4.272 4.350 0.326 0.000 0.196 59 E C 2.111 178.705 176.600 -0.009 0.000 1.003 59 E CA 1.673 58.067 56.400 -0.010 0.000 0.809 59 E CB -0.205 29.487 29.700 -0.014 0.000 0.755 59 E HN 0.597 nan 8.360 nan 0.000 0.449 60 E N 0.682 120.880 120.200 -0.004 0.000 2.153 60 E HA -0.159 4.387 4.350 0.326 0.000 0.194 60 E C 2.375 178.973 176.600 -0.002 0.000 0.988 60 E CA 0.685 57.083 56.400 -0.004 0.000 0.811 60 E CB -0.201 29.499 29.700 -0.000 0.000 0.746 60 E HN 0.439 nan 8.360 nan 0.000 0.466 61 L N 0.346 121.570 121.223 0.002 0.000 2.027 61 L HA -0.159 4.377 4.340 0.326 0.000 0.206 61 L C 2.611 179.481 176.870 0.001 0.000 1.074 61 L CA 0.860 55.702 54.840 0.003 0.000 0.745 61 L CB -0.410 41.654 42.059 0.008 0.000 0.898 61 L HN 0.121 nan 8.230 nan 0.000 0.433 62 L N -0.647 120.576 121.223 -0.000 0.000 2.083 62 L HA -0.236 4.299 4.340 0.326 0.000 0.209 62 L C 2.772 179.636 176.870 -0.009 0.000 1.083 62 L CA 1.147 55.985 54.840 -0.003 0.000 0.752 62 L CB -0.468 41.586 42.059 -0.008 0.000 0.899 62 L HN 0.250 nan 8.230 nan 0.000 0.433 63 R N 0.496 120.989 120.500 -0.012 0.000 2.096 63 R HA -0.118 4.417 4.340 0.326 0.000 0.235 63 R C 1.386 177.681 176.300 -0.009 0.000 1.127 63 R CA 1.049 57.141 56.100 -0.014 0.000 0.968 63 R CB -0.381 29.910 30.300 -0.014 0.000 0.861 63 R HN 0.417 nan 8.270 nan 0.000 0.440 64 G N 0.550 109.346 108.800 -0.006 0.000 2.321 64 G HA2 -0.338 3.818 3.960 0.326 0.000 0.287 64 G HA3 -0.338 3.818 3.960 0.326 0.000 0.287 64 G C 0.344 175.241 174.900 -0.004 0.000 1.018 64 G CA 0.851 45.949 45.100 -0.003 0.000 0.855 64 G HN 0.587 nan 8.290 nan 0.000 0.507 65 E N -0.816 119.381 120.200 -0.005 0.000 2.474 65 E HA 0.311 4.856 4.350 0.326 0.000 0.195 65 E C 1.267 177.865 176.600 -0.003 0.000 1.039 65 E CA 0.279 56.676 56.400 -0.005 0.000 0.881 65 E CB -0.021 29.675 29.700 -0.006 0.000 0.970 65 E HN 0.818 nan 8.360 nan 0.000 0.486 66 M N -0.566 119.033 119.600 -0.002 0.000 2.484 66 M HA 0.420 5.096 4.480 0.326 0.000 0.289 66 M C -0.148 176.152 176.300 -0.000 0.000 1.206 66 M CA -1.078 54.222 55.300 -0.001 0.000 0.892 66 M CB 1.829 34.429 32.600 -0.001 0.000 1.712 66 M HN -0.195 nan 8.290 nan 0.000 0.462 67 S N 0.965 116.665 115.700 0.000 0.000 2.587 67 S HA 0.112 4.778 4.470 0.326 0.000 0.260 67 S C 0.558 175.158 174.600 0.001 0.000 1.353 67 S CA -0.204 57.996 58.200 0.001 0.000 0.995 67 S CB 0.733 63.933 63.200 0.001 0.000 0.912 67 S HN 0.908 nan 8.310 nan 0.000 0.568 68 Q N -0.146 119.655 119.800 0.002 0.000 2.230 68 Q HA -0.020 4.515 4.340 0.326 0.000 0.202 68 Q C 2.185 178.187 176.000 0.003 0.000 0.963 68 Q CA 0.853 56.658 55.803 0.003 0.000 0.866 68 Q CB -0.104 28.635 28.738 0.003 0.000 0.931 68 Q HN 0.589 nan 8.270 nan 0.000 0.452 69 R N 0.740 121.241 120.500 0.002 0.000 2.115 69 R HA -0.082 4.453 4.340 0.326 0.000 0.230 69 R C 1.716 178.017 176.300 0.002 0.000 1.111 69 R CA 1.181 57.282 56.100 0.002 0.000 0.976 69 R CB 0.070 30.370 30.300 0.002 0.000 0.870 69 R HN 0.301 nan 8.270 nan 0.000 0.445 70 E N -0.024 120.177 120.200 0.002 0.000 2.047 70 E HA -0.161 4.384 4.350 0.326 0.000 0.191 70 E C 1.902 178.504 176.600 0.002 0.000 0.987 70 E CA 0.844 57.245 56.400 0.002 0.000 0.799 70 E CB -0.165 29.535 29.700 0.001 0.000 0.752 70 E HN 0.232 nan 8.360 nan 0.000 0.449 71 L N 1.655 122.880 121.223 0.002 0.000 2.013 71 L HA -0.273 4.263 4.340 0.326 0.000 0.212 71 L C 2.714 179.586 176.870 0.004 0.000 1.073 71 L CA 1.678 56.520 54.840 0.003 0.000 0.753 71 L CB -0.351 41.710 42.059 0.004 0.000 0.890 71 L HN 0.132 nan 8.230 nan 0.000 0.432 72 K N -0.529 119.874 120.400 0.004 0.000 2.147 72 K HA -0.212 4.303 4.320 0.326 0.000 0.205 72 K C 1.614 178.216 176.600 0.004 0.000 1.049 72 K CA 1.640 57.930 56.287 0.004 0.000 0.936 72 K CB -0.193 32.310 32.500 0.004 0.000 0.722 72 K HN 0.420 nan 8.250 nan 0.000 0.446 73 N N 1.094 119.796 118.700 0.004 0.000 2.207 73 N HA -0.117 4.818 4.740 0.326 0.000 0.182 73 N C 1.686 177.198 175.510 0.004 0.000 1.020 73 N CA 0.856 53.908 53.050 0.003 0.000 0.858 73 N CB -0.000 38.488 38.487 0.003 0.000 0.991 73 N HN 0.376 nan 8.380 nan 0.000 0.427 74 E N 0.456 120.658 120.200 0.004 0.000 2.058 74 E HA -0.136 4.410 4.350 0.326 0.000 0.194 74 E C 1.274 177.878 176.600 0.005 0.000 0.997 74 E CA 0.946 57.348 56.400 0.004 0.000 0.801 74 E CB 0.166 29.868 29.700 0.003 0.000 0.746 74 E HN 0.099 nan 8.360 nan 0.000 0.450 75 L N -0.664 120.563 121.223 0.006 0.000 2.492 75 L HA 0.137 4.673 4.340 0.326 0.000 0.223 75 L C 1.495 178.369 176.870 0.007 0.000 1.132 75 L CA 1.151 55.996 54.840 0.007 0.000 0.850 75 L CB -0.293 41.771 42.059 0.009 0.000 0.966 75 L HN 0.287 nan 8.230 nan 0.000 0.454 76 G N -0.521 108.283 108.800 0.006 0.000 2.221 76 G HA2 -0.165 3.991 3.960 0.326 0.000 0.265 76 G HA3 -0.165 3.991 3.960 0.326 0.000 0.265 76 G C 0.427 175.330 174.900 0.006 0.000 1.041 76 G CA 0.307 45.411 45.100 0.006 0.000 0.807 76 G HN 0.665 nan 8.290 nan 0.000 0.502 77 A N -0.755 122.068 122.820 0.006 0.000 2.256 77 A HA 0.956 5.472 4.320 0.326 0.000 0.318 77 A C 0.988 178.575 177.584 0.006 0.000 1.103 77 A CA 0.366 52.407 52.037 0.007 0.000 0.860 77 A CB 1.016 20.021 19.000 0.008 0.000 1.182 77 A HN 1.701 nan 8.150 nan 0.000 0.501 78 G N -1.001 107.803 108.800 0.005 0.000 2.504 78 G HA2 0.425 4.581 3.960 0.326 0.000 0.288 78 G HA3 0.425 4.581 3.960 0.326 0.000 0.288 78 G C 0.530 175.433 174.900 0.004 0.000 1.182 78 G CA -0.204 44.899 45.100 0.004 0.000 0.894 78 G HN 0.724 nan 8.290 nan 0.000 0.521 79 I N 1.189 121.761 120.570 0.004 0.000 2.676 79 I HA 0.022 4.388 4.170 0.326 0.000 0.259 79 I C 2.677 178.796 176.117 0.004 0.000 1.194 79 I CA 1.467 62.769 61.300 0.004 0.000 1.473 79 I CB -0.006 37.995 38.000 0.003 0.000 1.096 79 I HN 0.480 nan 8.210 nan 0.000 0.443 80 A N -0.574 122.248 122.820 0.003 0.000 1.940 80 A HA -0.214 4.301 4.320 0.326 0.000 0.219 80 A C 2.306 179.892 177.584 0.004 0.000 1.176 80 A CA 2.416 54.455 52.037 0.003 0.000 0.631 80 A CB -1.305 17.696 19.000 0.003 0.000 0.814 80 A HN 0.450 nan 8.150 nan 0.000 0.446 81 T N -0.254 114.303 114.554 0.005 0.000 2.951 81 T HA -0.033 4.512 4.350 0.326 0.000 0.268 81 T C 1.637 176.342 174.700 0.008 0.000 1.073 81 T CA 1.386 63.491 62.100 0.007 0.000 1.134 81 T CB -0.261 68.612 68.868 0.008 0.000 0.884 81 T HN 0.338 nan 8.240 nan 0.000 0.479 82 I N 1.258 121.833 120.570 0.007 0.000 2.406 82 I HA -0.073 4.293 4.170 0.326 0.000 0.249 82 I C 2.604 178.725 176.117 0.007 0.000 1.122 82 I CA 1.139 62.444 61.300 0.008 0.000 1.431 82 I CB -0.517 37.487 38.000 0.007 0.000 1.087 82 I HN 0.158 nan 8.210 nan 0.000 0.424 83 T N 0.178 114.736 114.554 0.006 0.000 2.788 83 T HA -0.148 4.398 4.350 0.326 0.000 0.268 83 T C 2.090 176.793 174.700 0.005 0.000 1.044 83 T CA 1.165 63.267 62.100 0.005 0.000 1.139 83 T CB -0.190 68.679 68.868 0.003 0.000 0.867 83 T HN 0.256 nan 8.240 nan 0.000 0.454 84 R N 0.403 120.906 120.500 0.006 0.000 2.081 84 R HA -0.047 4.488 4.340 0.326 0.000 0.235 84 R C 2.874 179.179 176.300 0.009 0.000 1.131 84 R CA 1.382 57.486 56.100 0.006 0.000 0.960 84 R CB -0.696 29.607 30.300 0.005 0.000 0.856 84 R HN 0.449 nan 8.270 nan 0.000 0.436 85 G N -0.240 108.568 108.800 0.012 0.000 2.404 85 G HA2 -0.284 3.871 3.960 0.326 0.000 0.215 85 G HA3 -0.284 3.871 3.960 0.326 0.000 0.215 85 G C 1.410 176.319 174.900 0.016 0.000 1.174 85 G CA 0.814 45.925 45.100 0.017 0.000 0.780 85 G HN 0.319 nan 8.290 nan 0.000 0.537 86 S N 0.790 116.497 115.700 0.012 0.000 2.359 86 S HA -0.165 4.501 4.470 0.326 0.000 0.224 86 S C 2.354 176.960 174.600 0.011 0.000 1.035 86 S CA 1.768 59.975 58.200 0.011 0.000 1.018 86 S CB -0.366 62.838 63.200 0.008 0.000 0.876 86 S HN 0.380 nan 8.310 nan 0.000 0.448 87 N N 0.991 119.696 118.700 0.008 0.000 2.244 87 N HA 0.038 4.974 4.740 0.326 0.000 0.183 87 N C 1.928 177.444 175.510 0.009 0.000 1.016 87 N CA 1.215 54.269 53.050 0.007 0.000 0.866 87 N CB -0.687 37.801 38.487 0.003 0.000 0.980 87 N HN 0.360 nan 8.380 nan 0.000 0.430 88 S N 1.016 116.723 115.700 0.012 0.000 2.368 88 S HA -0.038 4.628 4.470 0.326 0.000 0.224 88 S C 1.870 176.484 174.600 0.023 0.000 1.029 88 S CA 0.379 58.588 58.200 0.016 0.000 0.988 88 S CB -0.217 62.994 63.200 0.019 0.000 0.838 88 S HN 0.137 nan 8.310 nan 0.000 0.462 89 L N 2.036 123.274 121.223 0.025 0.000 2.083 89 L HA -0.038 4.497 4.340 0.326 0.000 0.209 89 L C 1.993 178.879 176.870 0.026 0.000 1.083 89 L CA 1.715 56.573 54.840 0.030 0.000 0.752 89 L CB -0.614 41.461 42.059 0.027 0.000 0.899 89 L HN 0.176 nan 8.230 nan 0.000 0.433 90 K N -1.144 119.267 120.400 0.019 0.000 2.152 90 K HA -0.108 4.407 4.320 0.326 0.000 0.206 90 K C 1.869 178.479 176.600 0.017 0.000 1.048 90 K CA 1.301 57.597 56.287 0.016 0.000 0.933 90 K CB -0.248 32.258 32.500 0.010 0.000 0.721 90 K HN 0.404 nan 8.250 nan 0.000 0.447 91 A N 1.086 123.916 122.820 0.017 0.000 2.132 91 A HA 0.261 4.777 4.320 0.326 0.000 0.213 91 A C 0.969 178.567 177.584 0.023 0.000 1.154 91 A CA 0.211 52.257 52.037 0.016 0.000 0.753 91 A CB -0.046 18.960 19.000 0.011 0.000 0.826 91 A HN 0.264 nan 8.150 nan 0.000 0.469 92 A N 0.972 123.811 122.820 0.031 0.000 2.483 92 A HA 0.480 4.995 4.320 0.326 0.000 0.238 92 A C -2.295 175.312 177.584 0.038 0.000 1.070 92 A CA -0.803 51.258 52.037 0.040 0.000 0.770 92 A CB -0.476 18.556 19.000 0.054 0.000 1.008 92 A HN 0.257 nan 8.150 nan 0.000 0.497 93 P HA 0.170 nan 4.420 nan 0.000 0.272 93 P C 1.077 178.402 177.300 0.042 0.000 1.223 93 P CA -0.501 62.619 63.100 0.033 0.000 0.784 93 P CB 0.562 32.278 31.700 0.026 0.000 0.923 94 V N 1.732 121.667 119.914 0.036 0.000 2.324 94 V HA -0.292 4.023 4.120 0.326 0.000 0.250 94 V C 1.945 178.074 176.094 0.057 0.000 1.060 94 V CA 2.066 64.391 62.300 0.041 0.000 1.042 94 V CB -1.086 30.756 31.823 0.031 0.000 0.650 94 V HN 0.589 nan 8.190 nan 0.000 0.450 95 E N -0.008 120.222 120.200 0.050 0.000 2.049 95 E HA -0.258 4.287 4.350 0.326 0.000 0.198 95 E C 1.911 178.578 176.600 0.112 0.000 1.007 95 E CA 1.479 57.916 56.400 0.062 0.000 0.809 95 E CB -0.679 29.033 29.700 0.020 0.000 0.749 95 E HN 0.482 nan 8.360 nan 0.000 0.450 96 L N 0.810 122.091 121.223 0.097 0.000 2.017 96 L HA -0.143 4.393 4.340 0.326 0.000 0.208 96 L C 2.109 179.110 176.870 0.218 0.000 1.073 96 L CA 1.806 56.744 54.840 0.163 0.000 0.745 96 L CB -0.215 41.908 42.059 0.106 0.000 0.894 96 L HN -0.026 nan 8.230 nan 0.000 0.432 97 R N -0.418 120.162 120.500 0.134 0.000 2.083 97 R HA -0.232 4.304 4.340 0.326 0.000 0.237 97 R C 2.216 178.577 176.300 0.101 0.000 1.137 97 R CA 2.036 58.199 56.100 0.105 0.000 0.951 97 R CB -0.570 29.769 30.300 0.066 0.000 0.851 97 R HN 0.725 nan 8.270 nan 0.000 0.434 98 Q N -0.709 119.156 119.800 0.109 0.000 2.230 98 Q HA -0.184 4.351 4.340 0.326 0.000 0.202 98 Q C 1.871 177.945 176.000 0.123 0.000 0.963 98 Q CA 1.261 57.118 55.803 0.091 0.000 0.866 98 Q CB -0.445 28.339 28.738 0.077 0.000 0.931 98 Q HN 0.482 nan 8.270 nan 0.000 0.452 99 W N 1.585 122.884 121.300 -0.000 0.000 2.418 99 W HA 0.061 4.910 4.660 0.315 0.000 0.292 99 W C 1.491 178.008 176.519 -0.003 0.000 1.213 99 W CA 0.811 58.153 57.345 -0.004 0.000 1.283 99 W CB -0.031 29.426 29.460 -0.006 0.000 1.119 99 W HN 0.042 nan 8.180 nan 0.000 0.542 100 L N 0.704 121.931 121.223 0.007 0.000 2.017 100 L HA -0.217 4.319 4.340 0.326 0.000 0.208 100 L C 2.224 178.964 176.870 -0.218 0.000 1.073 100 L CA 1.843 56.568 54.840 -0.191 0.000 0.745 100 L CB -0.947 41.132 42.059 0.032 0.000 0.894 100 L HN -0.007 nan 8.230 nan 0.000 0.432 101 E N -0.355 119.781 120.200 -0.107 0.000 2.463 101 E HA -0.186 4.360 4.350 0.326 0.000 0.201 101 E C 1.659 178.178 176.600 -0.135 0.000 1.045 101 E CA 0.611 56.954 56.400 -0.094 0.000 0.872 101 E CB 0.106 29.781 29.700 -0.042 0.000 0.797 101 E HN 0.599 nan 8.360 nan 0.000 0.538 102 E N -0.141 119.927 120.200 -0.220 0.000 2.083 102 E HA -0.081 4.464 4.350 0.326 0.000 0.193 102 E C 2.411 178.833 176.600 -0.296 0.000 0.950 102 E CA 0.868 57.135 56.400 -0.222 0.000 0.849 102 E CB -0.001 29.568 29.700 -0.219 0.000 0.827 102 E HN 0.175 nan 8.360 nan 0.000 0.465 103 V N 0.312 119.915 119.914 -0.518 0.000 2.295 103 V HA -0.169 4.147 4.120 0.326 0.000 0.246 103 V C 2.090 177.997 176.094 -0.312 0.000 1.049 103 V CA 1.513 63.527 62.300 -0.476 0.000 1.024 103 V CB -0.729 30.628 31.823 -0.776 0.000 0.648 103 V HN 0.178 nan 8.190 nan 0.000 0.447 104 L N -0.720 120.318 121.223 -0.309 0.000 2.551 104 L HA 0.177 4.712 4.340 0.326 0.000 0.228 104 L C 1.420 178.218 176.870 -0.120 0.000 1.153 104 L CA 0.559 55.292 54.840 -0.178 0.000 0.851 104 L CB -0.113 41.860 42.059 -0.143 0.000 0.959 104 L HN 0.386 nan 8.230 nan 0.000 0.451 105 L N -1.403 119.744 121.223 -0.126 0.000 2.931 105 L HA 0.659 5.195 4.340 0.326 0.000 0.225 105 L C -0.008 176.818 176.870 -0.073 0.000 1.998 105 L CA -0.426 54.364 54.840 -0.084 0.000 2.541 105 L CB 0.161 42.177 42.059 -0.072 0.000 2.490 105 L HN -0.257 nan 8.230 nan 0.000 0.610 106 K N 0.000 120.364 120.400 -0.061 0.000 2.780 106 K HA 0.000 4.515 4.320 0.326 0.000 0.191 106 K CA 0.000 nan 56.287 nan 0.000 0.838 106 K CB 0.000 nan 32.500 nan 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543