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 1wap_1_A DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEKK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.436 176.300 0.227 0.000 2.045 8 D CA 0.000 54.083 54.000 0.138 0.000 0.868 8 D CB 0.000 40.844 40.800 0.074 0.000 0.688 9 F N -0.573 119.409 119.950 0.054 0.000 2.692 9 F HA 0.815 5.342 4.527 0.001 0.000 0.320 9 F C -1.083 174.673 175.800 -0.073 0.000 1.123 9 F CA -1.025 56.940 58.000 -0.057 0.000 0.961 9 F CB 0.965 39.931 39.000 -0.056 0.000 1.383 9 F HN 0.138 nan 8.300 nan 0.000 0.483 10 V N -0.308 119.706 119.914 0.167 0.000 2.841 10 V HA 0.876 4.997 4.120 0.002 0.000 0.310 10 V C -1.669 174.521 176.094 0.161 0.000 1.090 10 V CA -0.973 61.368 62.300 0.069 0.000 0.930 10 V CB 1.349 33.146 31.823 -0.044 0.000 1.014 10 V HN 0.902 nan 8.190 nan 0.000 0.425 11 V N 5.551 125.541 119.914 0.127 0.000 2.417 11 V HA 0.607 4.728 4.120 0.002 0.000 0.291 11 V C -0.260 175.853 176.094 0.033 0.000 1.024 11 V CA -0.263 62.090 62.300 0.089 0.000 0.861 11 V CB 1.314 33.203 31.823 0.111 0.000 0.985 11 V HN 0.824 nan 8.190 nan 0.000 0.436 12 I N 4.786 125.362 120.570 0.011 0.000 2.466 12 I HA 0.494 4.665 4.170 0.002 0.000 0.289 12 I C -0.270 175.843 176.117 -0.007 0.000 1.026 12 I CA -0.417 60.881 61.300 -0.003 0.000 1.078 12 I CB 1.857 39.846 38.000 -0.018 0.000 1.249 12 I HN 0.496 nan 8.210 nan 0.000 0.429 13 K N 5.367 125.763 120.400 -0.005 0.000 2.244 13 K HA 0.789 5.110 4.320 0.002 0.000 0.260 13 K C -0.728 175.866 176.600 -0.011 0.000 0.951 13 K CA -0.586 55.697 56.287 -0.008 0.000 0.826 13 K CB 1.683 34.181 32.500 -0.003 0.000 1.108 13 K HN 0.717 nan 8.250 nan 0.000 0.433 14 A N 3.778 126.590 122.820 -0.014 0.000 2.362 14 A HA 0.235 4.556 4.320 0.002 0.000 0.276 14 A C 0.645 178.222 177.584 -0.012 0.000 1.153 14 A CA -0.537 51.491 52.037 -0.015 0.000 0.813 14 A CB 0.820 19.809 19.000 -0.019 0.000 1.081 14 A HN 0.623 nan 8.150 nan 0.000 0.507 15 V N 2.278 122.185 119.914 -0.011 0.000 3.174 15 V HA 0.067 4.188 4.120 0.002 0.000 0.254 15 V C 0.987 177.076 176.094 -0.009 0.000 1.120 15 V CA 1.741 64.036 62.300 -0.008 0.000 1.114 15 V CB -0.772 31.048 31.823 -0.006 0.000 0.756 15 V HN 0.984 nan 8.190 nan 0.000 0.467 16 E N -0.872 119.321 120.200 -0.011 0.000 2.456 16 E HA 0.258 4.609 4.350 0.002 0.000 0.276 16 E C -1.520 175.071 176.600 -0.015 0.000 0.981 16 E CA -0.827 55.566 56.400 -0.012 0.000 0.814 16 E CB 1.743 31.436 29.700 -0.011 0.000 1.382 16 E HN 0.033 nan 8.360 nan 0.000 0.459 17 D N -0.255 120.136 120.400 -0.014 0.000 2.357 17 D HA 0.280 4.921 4.640 0.002 0.000 0.242 17 D C 0.657 176.944 176.300 -0.021 0.000 1.153 17 D CA 1.602 55.592 54.000 -0.017 0.000 0.918 17 D CB 0.957 41.748 40.800 -0.014 0.000 1.181 17 D HN 0.798 nan 8.370 nan 0.000 0.435 18 G N 0.371 109.156 108.800 -0.026 0.000 2.221 18 G HA2 -0.239 3.723 3.960 0.002 0.000 0.265 18 G HA3 -0.239 3.723 3.960 0.002 0.000 0.265 18 G C 0.292 175.168 174.900 -0.041 0.000 1.041 18 G CA 0.043 45.124 45.100 -0.033 0.000 0.807 18 G HN 0.422 nan 8.290 nan 0.000 0.502 19 V N 0.099 119.988 119.914 -0.041 0.000 2.637 19 V HA 0.296 4.417 4.120 0.002 0.000 0.296 19 V C 0.718 176.770 176.094 -0.069 0.000 1.046 19 V CA 0.084 62.355 62.300 -0.049 0.000 1.066 19 V CB 1.229 33.028 31.823 -0.040 0.000 0.968 19 V HN 0.487 nan 8.190 nan 0.000 0.483 20 N N 2.670 121.316 118.700 -0.091 0.000 2.372 20 N HA 0.550 5.291 4.740 0.002 0.000 0.291 20 N C -1.126 174.300 175.510 -0.139 0.000 1.024 20 N CA -0.507 52.465 53.050 -0.130 0.000 0.873 20 N CB 2.149 40.536 38.487 -0.167 0.000 1.206 20 N HN 0.419 nan 8.380 nan 0.000 0.486 21 V N 3.822 123.649 119.914 -0.144 0.000 2.328 21 V HA 0.402 4.523 4.120 0.002 0.000 0.278 21 V C -0.246 175.730 176.094 -0.197 0.000 1.021 21 V CA -0.511 61.706 62.300 -0.138 0.000 0.838 21 V CB 0.287 32.058 31.823 -0.086 0.000 0.999 21 V HN 0.563 nan 8.190 nan 0.000 0.447 22 I N 4.177 124.599 120.570 -0.246 0.000 2.339 22 I HA 0.564 4.735 4.170 0.002 0.000 0.290 22 I C 0.931 176.896 176.117 -0.253 0.000 0.994 22 I CA -0.254 60.834 61.300 -0.353 0.000 1.191 22 I CB 1.667 39.291 38.000 -0.627 0.000 1.343 22 I HN 0.644 nan 8.210 nan 0.000 0.458 23 G N 6.684 115.310 108.800 -0.290 0.000 2.338 23 G HA2 0.594 4.555 3.960 0.002 0.000 0.298 23 G HA3 0.594 4.555 3.960 0.002 0.000 0.298 23 G C -0.797 173.968 174.900 -0.226 0.000 1.140 23 G CA -0.382 44.556 45.100 -0.269 0.000 0.860 23 G HN 0.292 nan 8.290 nan 0.000 0.470 24 L N 1.863 123.154 121.223 0.113 0.000 2.309 24 L HA 0.391 4.732 4.340 0.002 0.000 0.282 24 L C 1.186 178.263 176.870 0.346 0.000 1.036 24 L CA -0.564 54.435 54.840 0.265 0.000 0.806 24 L CB 1.663 43.883 42.059 0.270 0.000 1.220 24 L HN 0.654 nan 8.230 nan 0.000 0.429 25 T N 0.214 114.979 114.554 0.351 0.000 2.888 25 T HA 0.241 4.592 4.350 0.002 0.000 0.301 25 T C 0.339 175.151 174.700 0.186 0.000 1.001 25 T CA -0.670 61.616 62.100 0.311 0.000 1.147 25 T CB 0.443 69.446 68.868 0.225 0.000 0.931 25 T HN 0.549 nan 8.240 nan 0.000 0.541 26 R N 1.783 122.371 120.500 0.146 0.000 2.491 26 R HA 0.507 4.848 4.340 0.002 0.000 0.283 26 R C 0.777 177.104 176.300 0.044 0.000 1.072 26 R CA 1.004 57.149 56.100 0.075 0.000 1.048 26 R CB -0.318 29.999 30.300 0.028 0.000 0.983 26 R HN 1.173 nan 8.270 nan 0.000 0.450 27 G N 0.969 109.787 108.800 0.030 0.000 2.316 27 G HA2 -0.247 3.714 3.960 0.002 0.000 0.349 27 G HA3 -0.247 3.714 3.960 0.002 0.000 0.349 27 G C 0.496 175.409 174.900 0.022 0.000 1.274 27 G CA -0.116 44.996 45.100 0.019 0.000 1.018 27 G HN 0.589 nan 8.290 nan 0.000 0.486 28 T N -1.965 112.598 114.554 0.016 0.000 2.788 28 T HA 0.081 4.432 4.350 0.002 0.000 0.268 28 T C 0.640 175.349 174.700 0.014 0.000 1.044 28 T CA 2.195 64.303 62.100 0.012 0.000 1.139 28 T CB -0.233 68.640 68.868 0.008 0.000 0.867 28 T HN 0.496 nan 8.240 nan 0.000 0.454 29 D N 1.342 121.754 120.400 0.020 0.000 2.253 29 D HA 0.479 5.120 4.640 0.002 0.000 0.249 29 D C -0.680 175.638 176.300 0.030 0.000 1.049 29 D CA -0.094 53.916 54.000 0.018 0.000 0.929 29 D CB 1.551 42.363 40.800 0.020 0.000 1.176 29 D HN 0.146 nan 8.370 nan 0.000 0.437 30 T N 1.890 116.451 114.554 0.011 0.000 2.991 30 T HA 0.356 4.707 4.350 0.002 0.000 0.347 30 T C -0.176 174.498 174.700 -0.043 0.000 1.122 30 T CA -0.922 61.187 62.100 0.016 0.000 1.062 30 T CB 0.513 69.387 68.868 0.009 0.000 1.043 30 T HN 0.249 nan 8.240 nan 0.000 0.491 31 K N 1.125 121.525 120.400 -0.001 0.000 2.395 31 K HA 0.696 5.017 4.320 0.002 0.000 0.245 31 K C -1.218 175.430 176.600 0.079 0.000 1.017 31 K CA -1.123 55.120 56.287 -0.073 0.000 0.852 31 K CB 1.387 33.876 32.500 -0.018 0.000 1.311 31 K HN 0.081 nan 8.250 nan 0.000 0.452 32 F N 2.825 122.790 119.950 0.026 0.000 2.438 32 F HA 0.153 4.681 4.527 0.002 0.000 0.360 32 F C 1.443 177.243 175.800 0.001 0.000 1.118 32 F CA -0.776 57.206 58.000 -0.030 0.000 1.164 32 F CB -0.115 38.855 39.000 -0.049 0.000 1.131 32 F HN 0.746 nan 8.300 nan 0.000 0.527 33 H N -0.108 119.111 119.070 0.249 0.000 2.512 33 H HA 0.143 4.700 4.556 0.002 0.000 0.279 33 H C -0.025 175.428 175.328 0.209 0.000 0.999 33 H CA 0.965 57.122 56.048 0.181 0.000 1.283 33 H CB 0.032 29.881 29.762 0.145 0.000 1.421 33 H HN 0.575 nan 8.280 nan 0.000 0.554 34 H N -0.649 118.306 119.070 -0.193 0.000 3.140 34 H HA 0.469 5.026 4.556 0.002 0.000 0.336 34 H C -1.777 173.450 175.328 -0.168 0.000 1.142 34 H CA -0.742 55.254 56.048 -0.087 0.000 1.308 34 H CB 1.478 31.264 29.762 0.039 0.000 1.970 34 H HN 0.179 nan 8.280 nan 0.000 0.521 35 S N 3.455 118.667 115.700 -0.812 0.000 2.498 35 S HA 0.247 4.718 4.470 0.002 0.000 0.317 35 S C -0.647 173.433 174.600 -0.867 0.000 1.090 35 S CA -0.749 57.053 58.200 -0.664 0.000 1.089 35 S CB 1.308 64.275 63.200 -0.388 0.000 0.997 35 S HN 0.599 nan 8.310 nan 0.000 0.470 36 E N 2.743 122.640 120.200 -0.505 0.000 2.115 36 E HA 0.217 4.568 4.350 0.002 0.000 0.282 36 E C -0.422 176.100 176.600 -0.130 0.000 0.987 36 E CA -0.431 55.860 56.400 -0.181 0.000 0.797 36 E CB 0.575 30.311 29.700 0.060 0.000 1.086 36 E HN 0.419 nan 8.360 nan 0.000 0.397 37 K N 4.851 125.195 120.400 -0.094 0.000 2.276 37 K HA 0.272 4.593 4.320 0.002 0.000 0.283 37 K C -0.821 175.755 176.600 -0.041 0.000 1.044 37 K CA -0.393 55.852 56.287 -0.071 0.000 0.944 37 K CB 0.501 32.968 32.500 -0.056 0.000 1.012 37 K HN 0.577 nan 8.250 nan 0.000 0.472 38 L N 4.500 125.698 121.223 -0.042 0.000 2.325 38 L HA 0.276 4.617 4.340 0.002 0.000 0.281 38 L C -0.564 176.291 176.870 -0.026 0.000 1.004 38 L CA -0.926 53.897 54.840 -0.029 0.000 0.823 38 L CB 1.699 43.739 42.059 -0.031 0.000 1.236 38 L HN 0.747 nan 8.230 nan 0.000 0.415 39 D N 2.885 123.273 120.400 -0.020 0.000 2.354 39 D HA 0.087 4.728 4.640 0.002 0.000 0.247 39 D C 0.102 176.393 176.300 -0.016 0.000 1.138 39 D CA -0.303 53.687 54.000 -0.017 0.000 0.958 39 D CB 1.021 41.813 40.800 -0.014 0.000 1.144 39 D HN 0.258 nan 8.370 nan 0.000 0.458 40 K N 0.083 120.475 120.400 -0.014 0.000 2.491 40 K HA 0.099 4.420 4.320 0.002 0.000 0.279 40 K C 0.971 177.565 176.600 -0.011 0.000 1.026 40 K CA 0.916 57.196 56.287 -0.012 0.000 1.070 40 K CB -0.133 32.361 32.500 -0.010 0.000 0.887 40 K HN 0.620 nan 8.250 nan 0.000 0.481 41 G N 2.888 111.682 108.800 -0.010 0.000 2.205 41 G HA2 -0.293 3.668 3.960 0.002 0.000 0.261 41 G HA3 -0.293 3.668 3.960 0.002 0.000 0.261 41 G C -0.156 174.738 174.900 -0.010 0.000 0.980 41 G CA 0.452 45.547 45.100 -0.009 0.000 0.632 41 G HN 0.702 nan 8.290 nan 0.000 0.533 42 E N -0.401 119.792 120.200 -0.012 0.000 2.374 42 E HA 0.541 4.892 4.350 0.002 0.000 0.260 42 E C -0.179 176.412 176.600 -0.014 0.000 1.101 42 E CA -0.264 56.128 56.400 -0.013 0.000 0.907 42 E CB 1.899 31.590 29.700 -0.014 0.000 1.014 42 E HN 0.152 nan 8.360 nan 0.000 0.427 43 V N 2.745 122.649 119.914 -0.016 0.000 2.789 43 V HA 0.472 4.593 4.120 0.002 0.000 0.311 43 V C -0.547 175.533 176.094 -0.022 0.000 1.073 43 V CA -0.749 61.541 62.300 -0.017 0.000 0.921 43 V CB 1.920 33.734 31.823 -0.015 0.000 1.009 43 V HN 0.552 nan 8.190 nan 0.000 0.426 44 I N 4.346 124.903 120.570 -0.022 0.000 2.582 44 I HA 0.625 4.796 4.170 0.002 0.000 0.292 44 I C -1.551 174.547 176.117 -0.031 0.000 1.066 44 I CA -0.777 60.506 61.300 -0.029 0.000 1.053 44 I CB 1.933 39.919 38.000 -0.024 0.000 1.241 44 I HN 0.560 nan 8.210 nan 0.000 0.421 45 I N 7.765 128.302 120.570 -0.056 0.000 2.354 45 I HA 0.626 4.797 4.170 0.002 0.000 0.286 45 I C -0.164 175.907 176.117 -0.076 0.000 1.007 45 I CA -0.037 61.217 61.300 -0.077 0.000 1.167 45 I CB 1.613 39.498 38.000 -0.193 0.000 1.320 45 I HN 0.536 nan 8.210 nan 0.000 0.458 46 A N 5.984 128.787 122.820 -0.029 0.000 2.356 46 A HA 0.726 5.047 4.320 0.002 0.000 0.310 46 A C -0.554 176.993 177.584 -0.062 0.000 1.075 46 A CA -0.637 51.367 52.037 -0.056 0.000 0.746 46 A CB 1.027 19.979 19.000 -0.079 0.000 1.221 46 A HN 0.652 nan 8.150 nan 0.000 0.443 47 Q N 0.548 120.321 119.800 -0.044 0.000 2.256 47 Q HA 0.482 4.823 4.340 0.002 0.000 0.232 47 Q C -1.198 174.703 176.000 -0.164 0.000 0.965 47 Q CA -0.254 55.542 55.803 -0.012 0.000 0.908 47 Q CB 1.067 29.849 28.738 0.073 0.000 1.209 47 Q HN 0.657 nan 8.270 nan 0.000 0.489 48 F N 0.796 120.804 119.950 0.098 0.000 2.399 48 F HA 0.252 4.780 4.527 0.001 0.000 0.342 48 F C 0.970 176.813 175.800 0.071 0.000 1.106 48 F CA 0.049 58.096 58.000 0.079 0.000 1.196 48 F CB 1.081 40.113 39.000 0.055 0.000 1.163 48 F HN 0.492 nan 8.300 nan 0.000 0.547 49 T N -1.375 113.326 114.554 0.245 0.000 2.696 49 T HA 0.351 4.702 4.350 0.002 0.000 0.291 49 T C 0.603 175.353 174.700 0.084 0.000 1.095 49 T CA -0.784 61.402 62.100 0.143 0.000 1.026 49 T CB 1.245 70.190 68.868 0.128 0.000 1.390 49 T HN 0.366 nan 8.240 nan 0.000 0.513 50 E N 0.038 120.243 120.200 0.007 0.000 2.160 50 E HA -0.095 4.256 4.350 0.002 0.000 0.195 50 E C 1.532 177.931 176.600 -0.334 0.000 0.991 50 E CA 1.858 58.161 56.400 -0.161 0.000 0.810 50 E CB -0.426 29.150 29.700 -0.205 0.000 0.742 50 E HN 0.763 nan 8.360 nan 0.000 0.466 51 H N -1.535 117.533 119.070 -0.003 0.000 2.582 51 H HA 0.234 4.791 4.556 0.002 0.000 0.269 51 H C -0.116 175.228 175.328 0.027 0.000 0.962 51 H CA 0.863 56.872 56.048 -0.065 0.000 1.230 51 H CB 0.787 30.409 29.762 -0.233 0.000 1.445 51 H HN -0.115 nan 8.280 nan 0.000 0.528 52 T N 0.044 114.739 114.554 0.236 0.000 2.791 52 T HA 0.211 4.562 4.350 0.002 0.000 0.288 52 T C 0.493 175.413 174.700 0.366 0.000 0.999 52 T CA -0.419 61.899 62.100 0.364 0.000 0.952 52 T CB 1.299 70.385 68.868 0.362 0.000 0.938 52 T HN 0.294 nan 8.240 nan 0.000 0.444 53 S N 1.040 116.939 115.700 0.331 0.000 2.603 53 S HA 0.658 5.129 4.470 0.002 0.000 0.232 53 S C 0.429 175.196 174.600 0.279 0.000 1.016 53 S CA -0.393 57.970 58.200 0.272 0.000 0.976 53 S CB 0.476 63.735 63.200 0.098 0.000 0.921 53 S HN 0.848 nan 8.310 nan 0.000 0.516 54 A N 0.836 123.897 122.820 0.402 0.000 2.594 54 A HA 0.808 5.129 4.320 0.002 0.000 0.295 54 A C -1.492 176.287 177.584 0.325 0.000 1.071 54 A CA -0.759 51.518 52.037 0.400 0.000 0.685 54 A CB 1.076 20.208 19.000 0.220 0.000 1.285 54 A HN 0.381 nan 8.150 nan 0.000 0.405 55 I N 1.086 121.809 120.570 0.255 0.000 2.499 55 I HA 0.425 4.596 4.170 0.002 0.000 0.288 55 I C -0.298 175.844 176.117 0.043 0.000 1.048 55 I CA -0.448 60.892 61.300 0.068 0.000 1.062 55 I CB 2.286 40.247 38.000 -0.065 0.000 1.238 55 I HN 0.691 nan 8.210 nan 0.000 0.426 56 K N 5.554 125.932 120.400 -0.037 0.000 2.221 56 K HA 0.746 5.067 4.320 0.002 0.000 0.258 56 K C -1.536 175.003 176.600 -0.100 0.000 0.944 56 K CA -0.548 55.705 56.287 -0.057 0.000 0.823 56 K CB 2.021 34.470 32.500 -0.085 0.000 1.113 56 K HN 0.392 nan 8.250 nan 0.000 0.431 57 V N 4.453 124.329 119.914 -0.063 0.000 2.448 57 V HA 0.483 4.604 4.120 0.002 0.000 0.295 57 V C -0.471 175.587 176.094 -0.061 0.000 1.025 57 V CA -0.852 61.408 62.300 -0.067 0.000 0.859 57 V CB 1.421 33.219 31.823 -0.040 0.000 0.988 57 V HN 0.764 nan 8.190 nan 0.000 0.431 58 R N 2.950 123.404 120.500 -0.077 0.000 2.513 58 R HA 0.726 5.067 4.340 0.002 0.000 0.301 58 R C 0.017 176.286 176.300 -0.051 0.000 0.968 58 R CA 0.515 56.578 56.100 -0.062 0.000 0.872 58 R CB 1.822 32.072 30.300 -0.082 0.000 1.177 58 R HN 1.176 nan 8.270 nan 0.000 0.444 59 G N 2.404 111.183 108.800 -0.034 0.000 2.434 59 G HA2 -0.174 3.787 3.960 0.002 0.000 0.671 59 G HA3 -0.174 3.787 3.960 0.002 0.000 0.671 59 G C -1.518 173.369 174.900 -0.021 0.000 1.280 59 G CA -0.834 44.249 45.100 -0.028 0.000 0.975 59 G HN 0.558 nan 8.290 nan 0.000 0.510 60 E N 0.232 120.422 120.200 -0.017 0.000 2.105 60 E HA 0.675 5.026 4.350 0.002 0.000 0.285 60 E C 0.320 176.913 176.600 -0.013 0.000 1.055 60 E CA 0.869 57.262 56.400 -0.012 0.000 0.843 60 E CB 0.632 30.326 29.700 -0.010 0.000 1.067 60 E HN 1.566 nan 8.360 nan 0.000 0.398 61 A N 3.640 126.453 122.820 -0.010 0.000 2.606 61 A HA 0.639 4.960 4.320 0.002 0.000 0.293 61 A C -1.958 175.623 177.584 -0.004 0.000 1.082 61 A CA -0.810 51.221 52.037 -0.010 0.000 0.685 61 A CB 1.109 20.099 19.000 -0.016 0.000 1.284 61 A HN 0.507 nan 8.150 nan 0.000 0.408 62 L N 1.212 122.433 121.223 -0.002 0.000 2.322 62 L HA 0.790 5.132 4.340 0.002 0.000 0.281 62 L C -1.143 175.730 176.870 0.004 0.000 1.014 62 L CA -0.296 54.546 54.840 0.003 0.000 0.815 62 L CB 0.934 42.995 42.059 0.004 0.000 1.247 62 L HN 0.553 nan 8.230 nan 0.000 0.421 63 I N 4.528 125.102 120.570 0.007 0.000 2.404 63 I HA 0.443 4.614 4.170 0.002 0.000 0.293 63 I C -0.518 175.604 176.117 0.009 0.000 0.992 63 I CA -0.455 60.849 61.300 0.007 0.000 1.149 63 I CB 1.714 39.718 38.000 0.007 0.000 1.315 63 I HN 0.572 nan 8.210 nan 0.000 0.446 64 Q N 4.539 124.345 119.800 0.010 0.000 2.340 64 Q HA 0.611 4.952 4.340 0.002 0.000 0.268 64 Q C -0.581 175.400 176.000 -0.032 0.000 1.031 64 Q CA -0.756 55.048 55.803 0.003 0.000 0.804 64 Q CB 2.857 31.609 28.738 0.022 0.000 1.286 64 Q HN 0.797 nan 8.270 nan 0.000 0.448 65 T N -2.550 111.954 114.554 -0.083 0.000 2.716 65 T HA 0.607 4.958 4.350 0.002 0.000 0.286 65 T C 0.821 175.369 174.700 -0.253 0.000 1.052 65 T CA -0.135 61.839 62.100 -0.210 0.000 1.024 65 T CB 0.852 69.548 68.868 -0.287 0.000 1.349 65 T HN 0.473 nan 8.240 nan 0.000 0.525 66 A N -0.304 122.256 122.820 -0.433 0.000 2.084 66 A HA -0.002 4.319 4.320 0.002 0.000 0.221 66 A C 1.229 178.730 177.584 -0.140 0.000 1.161 66 A CA 1.390 53.219 52.037 -0.348 0.000 0.653 66 A CB -1.156 17.583 19.000 -0.436 0.000 0.802 66 A HN 0.796 nan 8.150 nan 0.000 0.457 67 Y N -1.048 119.234 120.300 -0.029 0.000 2.555 67 Y HA 0.462 5.013 4.550 0.001 0.000 0.259 67 Y C 1.409 177.304 175.900 -0.008 0.000 1.179 67 Y CA -0.465 57.626 58.100 -0.016 0.000 1.230 67 Y CB -0.632 37.822 38.460 -0.010 0.000 1.146 67 Y HN 0.485 nan 8.280 nan 0.000 0.526 68 G N 0.371 109.224 108.800 0.089 0.000 2.342 68 G HA2 -0.100 3.861 3.960 0.002 0.000 0.220 68 G HA3 -0.100 3.861 3.960 0.002 0.000 0.220 68 G C -1.053 173.868 174.900 0.034 0.000 1.243 68 G CA -1.068 44.067 45.100 0.058 0.000 1.083 68 G HN 0.063 nan 8.290 nan 0.000 0.500 69 E N -0.529 119.692 120.200 0.035 0.000 2.191 69 E HA 0.653 5.004 4.350 0.002 0.000 0.274 69 E C -0.542 176.076 176.600 0.030 0.000 0.948 69 E CA -0.745 55.671 56.400 0.026 0.000 0.802 69 E CB 2.116 31.828 29.700 0.021 0.000 1.137 69 E HN 0.513 nan 8.360 nan 0.000 0.397 70 M N 2.167 121.782 119.600 0.025 0.000 2.386 70 M HA 0.275 4.756 4.480 0.002 0.000 0.293 70 M C -1.811 174.499 176.300 0.017 0.000 1.120 70 M CA -0.413 54.902 55.300 0.026 0.000 0.909 70 M CB 1.811 34.431 32.600 0.033 0.000 1.661 70 M HN 0.191 nan 8.290 nan 0.000 0.452 71 K N 2.466 122.875 120.400 0.014 0.000 2.185 71 K HA 0.617 4.938 4.320 0.002 0.000 0.269 71 K C -0.565 176.039 176.600 0.007 0.000 0.987 71 K CA -0.629 55.664 56.287 0.009 0.000 0.865 71 K CB 1.238 33.743 32.500 0.007 0.000 1.090 71 K HN 0.825 nan 8.250 nan 0.000 0.450 72 S N 2.164 117.865 115.700 0.002 0.000 2.610 72 S HA 0.299 4.770 4.470 0.002 0.000 0.273 72 S C -0.368 174.230 174.600 -0.003 0.000 1.274 72 S CA -0.906 57.294 58.200 -0.001 0.000 1.023 72 S CB 1.234 64.430 63.200 -0.008 0.000 0.962 72 S HN 0.520 nan 8.310 nan 0.000 0.523 73 E N 0.520 120.719 120.200 -0.002 0.000 2.238 73 E HA 0.405 4.756 4.350 0.002 0.000 0.267 73 E C -0.853 175.743 176.600 -0.006 0.000 0.887 73 E CA -0.924 55.474 56.400 -0.003 0.000 0.769 73 E CB 2.119 31.819 29.700 0.000 0.000 1.187 73 E HN 0.612 nan 8.360 nan 0.000 0.416 74 K N 1.699 122.094 120.400 -0.007 0.000 2.117 74 K HA 0.318 4.639 4.320 0.002 0.000 0.240 74 K C -0.668 175.929 176.600 -0.006 0.000 1.031 74 K CA 0.043 56.324 56.287 -0.009 0.000 0.909 74 K CB 0.597 33.090 32.500 -0.012 0.000 1.097 74 K HN 0.502 nan 8.250 nan 0.000 0.492 75 K N 0.000 120.397 120.400 -0.006 0.000 0.000 75 K HA 0.000 4.321 4.320 0.002 0.000 0.000 75 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 75 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000