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 2zwk_1_F DATA FIRST_RESID 6 DATA SEQUENCE ATETATRDQL TKEAFQNPDN QKVNIDELGN AIPSGVLKDD VVANIEEQAK DATA SEQUENCE AAGEEAKQQA IEN 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.586 177.584 0.003 0.000 1.274 6 A CA 0.000 52.039 52.037 0.003 0.000 0.836 6 A CB 0.000 19.001 19.000 0.002 0.000 0.831 7 T N -0.288 114.268 114.554 0.003 0.000 3.060 7 T HA 0.168 4.518 4.350 0.000 0.000 0.249 7 T C 1.116 175.818 174.700 0.004 0.000 1.079 7 T CA 1.485 63.587 62.100 0.003 0.000 1.013 7 T CB -0.410 68.460 68.868 0.003 0.000 0.975 7 T HN 0.517 nan 8.240 nan 0.000 0.518 8 E N 0.674 120.876 120.200 0.003 0.000 2.017 8 E HA -0.107 4.243 4.350 0.000 0.000 0.193 8 E C 2.223 178.826 176.600 0.005 0.000 0.997 8 E CA 1.734 58.136 56.400 0.003 0.000 0.804 8 E CB -0.419 29.283 29.700 0.003 0.000 0.757 8 E HN 0.366 nan 8.360 nan 0.000 0.448 9 T N 1.455 116.012 114.554 0.006 0.000 2.653 9 T HA -0.330 4.020 4.350 0.000 0.000 0.267 9 T C 1.947 176.653 174.700 0.009 0.000 1.037 9 T CA 1.750 63.855 62.100 0.007 0.000 1.159 9 T CB -0.491 68.381 68.868 0.007 0.000 0.859 9 T HN 0.342 nan 8.240 nan 0.000 0.449 10 A N 1.694 124.519 122.820 0.008 0.000 1.835 10 A HA -0.146 4.174 4.320 0.000 0.000 0.215 10 A C 2.608 180.198 177.584 0.010 0.000 1.199 10 A CA 2.374 54.416 52.037 0.009 0.000 0.615 10 A CB -1.399 17.606 19.000 0.007 0.000 0.838 10 A HN 0.567 nan 8.150 nan 0.000 0.444 11 T N -0.780 113.779 114.554 0.008 0.000 2.929 11 T HA -0.121 4.229 4.350 0.000 0.000 0.271 11 T C 1.783 176.488 174.700 0.009 0.000 1.085 11 T CA 1.475 63.580 62.100 0.008 0.000 1.125 11 T CB -0.232 68.639 68.868 0.005 0.000 0.874 11 T HN 0.538 nan 8.240 nan 0.000 0.494 12 R N 1.807 122.313 120.500 0.009 0.000 2.089 12 R HA -0.063 4.277 4.340 0.000 0.000 0.222 12 R C 1.703 178.013 176.300 0.017 0.000 1.151 12 R CA 1.758 57.864 56.100 0.010 0.000 0.908 12 R CB -0.731 29.574 30.300 0.009 0.000 0.813 12 R HN 0.103 nan 8.270 nan 0.000 0.440 13 D N -0.056 120.357 120.400 0.021 0.000 2.362 13 D HA -0.196 4.444 4.640 0.000 0.000 0.215 13 D C 1.511 177.832 176.300 0.035 0.000 0.978 13 D CA 1.169 55.188 54.000 0.031 0.000 0.921 13 D CB -0.039 40.777 40.800 0.027 0.000 0.895 13 D HN 0.469 nan 8.370 nan 0.000 0.494 14 Q N -0.454 119.363 119.800 0.027 0.000 2.349 14 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 14 Q C 1.695 177.714 176.000 0.032 0.000 0.920 14 Q CA 0.118 55.938 55.803 0.029 0.000 0.901 14 Q CB 0.207 28.957 28.738 0.020 0.000 1.021 14 Q HN 0.253 nan 8.270 nan 0.000 0.519 15 L N 0.422 121.660 121.223 0.024 0.000 2.552 15 L HA -0.002 4.338 4.340 0.000 0.000 0.227 15 L C 1.840 178.723 176.870 0.022 0.000 1.146 15 L CA 0.521 55.372 54.840 0.018 0.000 0.858 15 L CB -0.049 42.014 42.059 0.006 0.000 0.969 15 L HN 0.261 nan 8.230 nan 0.000 0.451 16 T N 0.317 114.895 114.554 0.041 0.000 2.755 16 T HA -0.126 4.224 4.350 0.000 0.000 0.251 16 T C 1.801 176.593 174.700 0.153 0.000 1.044 16 T CA 1.387 63.526 62.100 0.064 0.000 1.154 16 T CB 0.030 68.951 68.868 0.089 0.000 0.866 16 T HN 0.401 nan 8.240 nan 0.000 0.416 17 K N 1.145 121.638 120.400 0.154 0.000 2.360 17 K HA -0.114 4.206 4.320 0.000 0.000 0.201 17 K C 1.918 178.597 176.600 0.132 0.000 1.046 17 K CA 1.503 57.886 56.287 0.160 0.000 0.940 17 K CB -0.020 32.530 32.500 0.082 0.000 0.748 17 K HN 0.191 nan 8.250 nan 0.000 0.465 18 E N 1.039 121.293 120.200 0.091 0.000 2.076 18 E HA 0.028 4.378 4.350 0.000 0.000 0.190 18 E C 1.983 178.621 176.600 0.063 0.000 0.979 18 E CA 1.287 57.724 56.400 0.062 0.000 0.807 18 E CB -0.156 29.565 29.700 0.036 0.000 0.761 18 E HN 0.413 nan 8.360 nan 0.000 0.454 19 A N -0.078 122.770 122.820 0.047 0.000 1.873 19 A HA -0.099 4.221 4.320 0.000 0.000 0.215 19 A C 2.022 179.638 177.584 0.054 0.000 1.186 19 A CA 0.935 52.973 52.037 0.002 0.000 0.616 19 A CB -1.001 17.951 19.000 -0.081 0.000 0.823 19 A HN 0.402 nan 8.150 nan 0.000 0.442 20 F N 0.068 120.018 119.950 -0.000 0.000 2.605 20 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 20 F C 2.368 178.168 175.800 -0.000 0.000 1.146 20 F CA 1.006 59.006 58.000 -0.000 0.000 1.478 20 F CB 0.126 39.126 39.000 -0.000 0.000 1.107 20 F HN 0.454 nan 8.300 nan 0.000 0.600 21 Q N 0.068 119.976 119.800 0.180 0.000 2.376 21 Q HA -0.048 4.293 4.340 0.000 0.000 0.206 21 Q C 0.661 176.708 176.000 0.078 0.000 0.921 21 Q CA 0.178 56.042 55.803 0.103 0.000 0.911 21 Q CB 0.268 29.046 28.738 0.067 0.000 1.032 21 Q HN 0.169 nan 8.270 nan 0.000 0.510 22 N N -0.213 118.531 118.700 0.074 0.000 2.417 22 N HA 0.184 4.924 4.740 0.000 0.000 0.300 22 N C -2.308 173.239 175.510 0.061 0.000 1.102 22 N CA -1.878 51.201 53.050 0.050 0.000 0.886 22 N CB 1.886 40.390 38.487 0.028 0.000 1.203 22 N HN -0.133 nan 8.380 nan 0.000 0.496 23 P HA 0.110 nan 4.420 nan 0.000 0.219 23 P C -0.099 177.219 177.300 0.030 0.000 1.154 23 P CA 0.740 63.873 63.100 0.055 0.000 0.826 23 P CB 0.284 32.011 31.700 0.044 0.000 0.795 24 D N -0.736 119.674 120.400 0.016 0.000 2.411 24 D HA -0.105 4.535 4.640 0.000 0.000 0.226 24 D C 0.869 177.161 176.300 -0.013 0.000 0.988 24 D CA 0.765 54.766 54.000 0.002 0.000 0.938 24 D CB -0.777 40.023 40.800 0.002 0.000 0.883 24 D HN 0.232 nan 8.370 nan 0.000 0.525 25 N N -0.237 118.449 118.700 -0.023 0.000 2.171 25 N HA -0.006 4.734 4.740 0.000 0.000 0.212 25 N C -0.008 175.441 175.510 -0.102 0.000 1.184 25 N CA -0.080 52.933 53.050 -0.062 0.000 0.888 25 N CB 0.973 39.414 38.487 -0.076 0.000 1.038 25 N HN 0.290 nan 8.380 nan 0.000 0.517 26 Q N 1.138 120.907 119.800 -0.053 0.000 2.282 26 Q HA 0.279 4.619 4.340 0.000 0.000 0.260 26 Q C -0.588 175.407 176.000 -0.008 0.000 0.964 26 Q CA -0.574 55.201 55.803 -0.047 0.000 0.880 26 Q CB 1.683 30.468 28.738 0.079 0.000 1.286 26 Q HN -0.108 nan 8.270 nan 0.000 0.445 27 K N 1.086 121.478 120.400 -0.013 0.000 2.276 27 K HA 0.280 4.600 4.320 0.000 0.000 0.259 27 K C -0.767 175.851 176.600 0.030 0.000 1.001 27 K CA -0.214 56.075 56.287 0.004 0.000 0.927 27 K CB 0.887 33.388 32.500 0.002 0.000 0.969 27 K HN 0.381 nan 8.250 nan 0.000 0.490 28 V N 1.575 121.502 119.914 0.023 0.000 3.001 28 V HA 0.342 4.462 4.120 0.000 0.000 0.314 28 V C -0.767 175.340 176.094 0.022 0.000 1.099 28 V CA -1.042 61.275 62.300 0.027 0.000 0.989 28 V CB 2.235 34.071 31.823 0.022 0.000 1.040 28 V HN 0.781 nan 8.190 nan 0.000 0.434 29 N N 0.632 119.345 118.700 0.023 0.000 2.380 29 N HA 0.715 5.455 4.740 0.000 0.000 0.290 29 N C -1.418 174.100 175.510 0.014 0.000 1.236 29 N CA -0.563 52.498 53.050 0.018 0.000 0.780 29 N CB 1.785 40.284 38.487 0.020 0.000 1.438 29 N HN 0.476 nan 8.380 nan 0.000 0.491 30 I N 1.726 122.303 120.570 0.011 0.000 2.307 30 I HA 0.163 4.333 4.170 0.000 0.000 0.289 30 I C 0.489 176.611 176.117 0.008 0.000 1.021 30 I CA -0.695 60.611 61.300 0.009 0.000 1.224 30 I CB 0.277 38.282 38.000 0.007 0.000 1.376 30 I HN 0.525 nan 8.210 nan 0.000 0.470 31 D N 5.792 126.196 120.400 0.007 0.000 2.249 31 D HA -0.002 4.638 4.640 0.000 0.000 0.269 31 D C 0.845 177.148 176.300 0.005 0.000 1.220 31 D CA 0.031 54.035 54.000 0.006 0.000 1.016 31 D CB 0.359 41.162 40.800 0.006 0.000 1.133 31 D HN 0.388 nan 8.370 nan 0.000 0.533 32 E N -1.137 119.066 120.200 0.004 0.000 2.333 32 E HA -0.015 4.335 4.350 0.000 0.000 0.198 32 E C 0.511 177.113 176.600 0.003 0.000 1.007 32 E CA 0.587 56.989 56.400 0.003 0.000 0.845 32 E CB -0.531 29.171 29.700 0.003 0.000 0.766 32 E HN 0.513 nan 8.360 nan 0.000 0.507 33 L N -4.374 116.851 121.223 0.004 0.000 2.420 33 L HA 0.577 4.917 4.340 0.000 0.000 0.260 33 L C 0.327 177.199 176.870 0.004 0.000 1.508 33 L CA -0.457 54.385 54.840 0.003 0.000 0.835 33 L CB 0.946 43.007 42.059 0.003 0.000 1.018 33 L HN -0.034 nan 8.230 nan 0.000 0.520 34 G N 0.934 109.736 108.800 0.004 0.000 2.386 34 G HA2 -0.323 3.637 3.960 0.000 0.000 0.295 34 G HA3 -0.323 3.637 3.960 0.000 0.000 0.295 34 G C -0.354 174.549 174.900 0.005 0.000 0.979 34 G CA 0.613 45.715 45.100 0.004 0.000 1.193 34 G HN 0.697 nan 8.290 nan 0.000 0.508 35 N N -0.537 118.166 118.700 0.006 0.000 2.371 35 N HA 0.664 5.404 4.740 0.000 0.000 0.291 35 N C 0.145 175.660 175.510 0.008 0.000 1.053 35 N CA 0.341 53.395 53.050 0.006 0.000 0.870 35 N CB 1.545 40.035 38.487 0.006 0.000 1.503 35 N HN 0.700 nan 8.380 nan 0.000 0.485 36 A N 2.536 125.362 122.820 0.010 0.000 2.477 36 A HA 0.542 4.862 4.320 0.000 0.000 0.246 36 A C 0.022 177.615 177.584 0.015 0.000 1.078 36 A CA 0.184 52.229 52.037 0.013 0.000 0.770 36 A CB -0.547 18.460 19.000 0.013 0.000 1.011 36 A HN 0.727 nan 8.150 nan 0.000 0.494 37 I N -0.735 119.846 120.570 0.019 0.000 2.841 37 I HA 0.519 4.689 4.170 0.000 0.000 0.298 37 I C -3.043 173.092 176.117 0.031 0.000 1.304 37 I CA -2.780 58.533 61.300 0.020 0.000 1.019 37 I CB 2.203 40.212 38.000 0.015 0.000 1.282 37 I HN 0.249 nan 8.210 nan 0.000 0.432 38 P HA -0.027 nan 4.420 nan 0.000 0.253 38 P C 0.769 178.104 177.300 0.058 0.000 1.159 38 P CA 0.522 63.655 63.100 0.055 0.000 0.779 38 P CB 0.564 32.283 31.700 0.032 0.000 0.745 39 S N 3.046 118.794 115.700 0.080 0.000 2.414 39 S HA 0.079 4.549 4.470 0.000 0.000 0.227 39 S C 1.547 176.208 174.600 0.101 0.000 1.022 39 S CA 0.664 58.907 58.200 0.072 0.000 0.958 39 S CB -0.779 62.458 63.200 0.062 0.000 0.797 39 S HN 0.624 nan 8.310 nan 0.000 0.493 40 G N 0.040 108.948 108.800 0.180 0.000 2.140 40 G HA2 -0.107 3.853 3.960 0.000 0.000 0.211 40 G HA3 -0.107 3.853 3.960 0.000 0.000 0.211 40 G C -0.218 174.922 174.900 0.399 0.000 1.013 40 G CA -0.128 45.127 45.100 0.259 0.000 0.705 40 G HN 0.934 nan 8.290 nan 0.000 0.508 41 V N 0.738 120.819 119.914 0.279 0.000 3.048 41 V HA 0.626 4.746 4.120 0.000 0.000 0.303 41 V C 0.087 176.071 176.094 -0.183 0.000 1.214 41 V CA -1.305 61.019 62.300 0.039 0.000 0.984 41 V CB 2.124 33.963 31.823 0.026 0.000 1.054 41 V HN 0.219 nan 8.190 nan 0.000 0.430 42 L N 1.851 122.861 121.223 -0.356 0.000 2.416 42 L HA 0.525 4.865 4.340 0.000 0.000 0.262 42 L C 0.432 177.201 176.870 -0.169 0.000 1.093 42 L CA -0.578 54.053 54.840 -0.348 0.000 0.801 42 L CB 1.006 42.809 42.059 -0.428 0.000 1.191 42 L HN 0.667 nan 8.230 nan 0.000 0.459 43 K N 1.212 121.535 120.400 -0.128 0.000 2.412 43 K HA 0.003 4.324 4.320 0.000 0.000 0.284 43 K C 0.386 176.944 176.600 -0.071 0.000 1.046 43 K CA -0.395 55.845 56.287 -0.077 0.000 0.999 43 K CB 0.577 33.042 32.500 -0.059 0.000 0.941 43 K HN 0.354 nan 8.250 nan 0.000 0.474 44 D N 2.224 122.592 120.400 -0.053 0.000 2.369 44 D HA -0.229 4.411 4.640 0.000 0.000 0.213 44 D C 1.180 177.457 176.300 -0.039 0.000 0.982 44 D CA 1.394 55.368 54.000 -0.043 0.000 0.931 44 D CB 0.044 40.826 40.800 -0.029 0.000 0.889 44 D HN 0.665 nan 8.370 nan 0.000 0.487 45 D N -0.407 119.969 120.400 -0.041 0.000 2.338 45 D HA -0.055 4.585 4.640 0.000 0.000 0.208 45 D C 1.863 178.140 176.300 -0.038 0.000 0.997 45 D CA 0.010 53.990 54.000 -0.034 0.000 0.880 45 D CB -0.342 40.441 40.800 -0.028 0.000 0.980 45 D HN 0.147 nan 8.370 nan 0.000 0.509 46 V N 0.734 120.616 119.914 -0.052 0.000 3.052 46 V HA -0.025 4.095 4.120 0.000 0.000 0.254 46 V C 2.065 178.124 176.094 -0.059 0.000 1.100 46 V CA 0.535 62.803 62.300 -0.054 0.000 1.112 46 V CB 0.185 31.968 31.823 -0.067 0.000 0.738 46 V HN 0.056 nan 8.190 nan 0.000 0.469 47 V N 0.875 120.748 119.914 -0.067 0.000 3.541 47 V HA 0.011 4.131 4.120 0.000 0.000 0.272 47 V C 2.352 178.422 176.094 -0.040 0.000 1.215 47 V CA 1.122 63.385 62.300 -0.062 0.000 1.176 47 V CB -0.760 31.021 31.823 -0.070 0.000 0.854 47 V HN 0.570 nan 8.190 nan 0.000 0.496 48 A N 0.961 123.760 122.820 -0.035 0.000 1.874 48 A HA -0.094 4.226 4.320 0.000 0.000 0.214 48 A C 1.697 179.268 177.584 -0.021 0.000 1.189 48 A CA 1.435 53.457 52.037 -0.025 0.000 0.615 48 A CB -0.398 18.589 19.000 -0.023 0.000 0.830 48 A HN 0.582 nan 8.150 nan 0.000 0.443 49 N N -0.618 118.068 118.700 -0.023 0.000 2.346 49 N HA 0.216 4.956 4.740 0.000 0.000 0.225 49 N C 0.333 175.832 175.510 -0.018 0.000 1.144 49 N CA 0.117 53.156 53.050 -0.018 0.000 0.837 49 N CB 0.434 38.911 38.487 -0.017 0.000 1.069 49 N HN 0.328 nan 8.380 nan 0.000 0.487 50 I N -0.506 120.050 120.570 -0.022 0.000 3.956 50 I HA 0.132 4.302 4.170 0.000 0.000 0.333 50 I C 1.179 177.288 176.117 -0.012 0.000 1.302 50 I CA 0.561 61.849 61.300 -0.020 0.000 1.122 50 I CB 0.513 38.495 38.000 -0.031 0.000 1.013 50 I HN -0.053 nan 8.210 nan 0.000 0.405 51 E N -0.876 119.316 120.200 -0.012 0.000 2.583 51 E HA 0.033 4.383 4.350 0.000 0.000 0.204 51 E C 1.700 178.296 176.600 -0.008 0.000 0.860 51 E CA 0.165 56.560 56.400 -0.008 0.000 1.473 51 E CB 0.182 29.877 29.700 -0.009 0.000 1.469 51 E HN 0.142 nan 8.360 nan 0.000 0.788 52 E N 0.699 120.893 120.200 -0.009 0.000 2.265 52 E HA -0.147 4.203 4.350 0.000 0.000 0.196 52 E C 1.385 177.981 176.600 -0.006 0.000 0.996 52 E CA 1.501 57.896 56.400 -0.008 0.000 0.832 52 E CB 0.185 29.879 29.700 -0.010 0.000 0.756 52 E HN 0.263 nan 8.360 nan 0.000 0.491 53 Q N -1.591 118.205 119.800 -0.006 0.000 2.391 53 Q HA 0.303 4.643 4.340 0.000 0.000 0.243 53 Q C 1.922 177.920 176.000 -0.003 0.000 0.874 53 Q CA 0.481 56.282 55.803 -0.004 0.000 0.950 53 Q CB 0.492 29.227 28.738 -0.005 0.000 1.103 53 Q HN 0.282 nan 8.270 nan 0.000 0.544 54 A N 1.655 124.474 122.820 -0.003 0.000 1.970 54 A HA -0.085 4.235 4.320 0.000 0.000 0.216 54 A C 1.871 179.455 177.584 -0.000 0.000 1.170 54 A CA 1.081 53.118 52.037 -0.001 0.000 0.645 54 A CB -0.005 18.995 19.000 -0.000 0.000 0.816 54 A HN 0.063 nan 8.150 nan 0.000 0.447 55 K N -0.576 119.824 120.400 -0.002 0.000 2.262 55 K HA 0.209 4.529 4.320 0.000 0.000 0.200 55 K C 1.942 178.541 176.600 -0.001 0.000 1.049 55 K CA 0.683 56.969 56.287 -0.001 0.000 0.979 55 K CB -0.029 32.470 32.500 -0.002 0.000 0.773 55 K HN 0.371 nan 8.250 nan 0.000 0.474 56 A N 0.973 123.792 122.820 -0.002 0.000 2.168 56 A HA 0.067 4.387 4.320 0.000 0.000 0.215 56 A C 2.007 179.590 177.584 -0.001 0.000 1.152 56 A CA 1.358 53.394 52.037 -0.002 0.000 0.716 56 A CB -0.209 18.790 19.000 -0.002 0.000 0.794 56 A HN 0.273 nan 8.150 nan 0.000 0.465 57 A N -1.193 121.627 122.820 -0.000 0.000 2.140 57 A HA 0.413 4.733 4.320 0.000 0.000 0.209 57 A C 2.094 179.678 177.584 0.001 0.000 1.181 57 A CA 0.979 53.016 52.037 0.000 0.000 0.824 57 A CB -0.663 18.338 19.000 0.001 0.000 0.879 57 A HN 0.602 nan 8.150 nan 0.000 0.480 58 G N -0.657 108.144 108.800 0.001 0.000 2.559 58 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 58 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 58 G C 0.839 175.740 174.900 0.001 0.000 1.126 58 G CA 0.470 45.571 45.100 0.001 0.000 0.778 58 G HN 0.353 nan 8.290 nan 0.000 0.543 59 E N 0.323 120.523 120.200 0.000 0.000 2.336 59 E HA 0.137 4.487 4.350 0.000 0.000 0.214 59 E C 0.606 177.206 176.600 0.000 0.000 1.144 59 E CA 0.024 56.424 56.400 0.000 0.000 1.294 59 E CB 0.389 30.088 29.700 -0.000 0.000 1.263 59 E HN 0.353 nan 8.360 nan 0.000 0.439 60 E N -1.533 118.668 120.200 0.000 0.000 2.673 60 E HA 0.164 4.514 4.350 0.000 0.000 0.215 60 E C 0.933 177.534 176.600 0.001 0.000 0.935 60 E CA 0.257 56.657 56.400 0.001 0.000 1.341 60 E CB 0.744 30.445 29.700 0.001 0.000 1.277 60 E HN 0.147 nan 8.360 nan 0.000 0.667 61 A N 1.498 124.319 122.820 0.001 0.000 2.030 61 A HA -0.040 4.280 4.320 0.000 0.000 0.215 61 A C 1.875 179.459 177.584 0.001 0.000 1.164 61 A CA 1.323 53.361 52.037 0.001 0.000 0.697 61 A CB 0.097 19.098 19.000 0.001 0.000 0.827 61 A HN 0.123 nan 8.150 nan 0.000 0.457 62 K N -2.482 117.919 120.400 0.001 0.000 2.550 62 K HA 0.164 4.484 4.320 0.000 0.000 0.205 62 K C 1.528 178.128 176.600 0.001 0.000 1.429 62 K CA 0.430 56.718 56.287 0.001 0.000 0.997 62 K CB -0.161 32.339 32.500 0.001 0.000 1.328 62 K HN 0.094 nan 8.250 nan 0.000 0.546 63 Q N 1.223 121.023 119.800 0.000 0.000 2.488 63 Q HA 0.001 4.341 4.340 0.000 0.000 0.211 63 Q C 1.769 177.769 176.000 0.000 0.000 0.967 63 Q CA 1.274 57.078 55.803 0.000 0.000 0.926 63 Q CB 0.301 29.039 28.738 0.000 0.000 0.992 63 Q HN 0.465 nan 8.270 nan 0.000 0.506 64 Q N -2.207 117.594 119.800 0.000 0.000 2.527 64 Q HA 0.223 4.563 4.340 0.000 0.000 0.252 64 Q C 1.620 177.620 176.000 0.001 0.000 0.827 64 Q CA 0.804 56.607 55.803 0.001 0.000 0.979 64 Q CB -0.162 28.576 28.738 0.001 0.000 1.248 64 Q HN 0.289 nan 8.270 nan 0.000 0.578 65 A N 2.246 125.066 122.820 0.001 0.000 1.997 65 A HA -0.127 4.193 4.320 0.000 0.000 0.221 65 A C 1.476 179.061 177.584 0.001 0.000 1.172 65 A CA 1.160 53.197 52.037 0.001 0.000 0.645 65 A CB -1.327 17.674 19.000 0.001 0.000 0.813 65 A HN 0.570 nan 8.150 nan 0.000 0.454 66 I N -1.707 118.863 120.570 0.001 0.000 2.933 66 I HA 0.109 4.279 4.170 0.000 0.000 0.301 66 I C -0.835 175.282 176.117 0.000 0.000 1.163 66 I CA 0.207 61.507 61.300 0.001 0.000 1.629 66 I CB -0.078 37.922 38.000 0.000 0.000 1.530 66 I HN -0.035 nan 8.210 nan 0.000 0.755 67 E N 5.984 126.184 120.200 0.001 0.000 2.490 67 E HA 0.280 4.630 4.350 0.000 0.000 0.232 67 E C -0.478 176.122 176.600 0.000 0.000 1.091 67 E CA -0.397 56.003 56.400 0.001 0.000 1.050 67 E CB 0.090 29.791 29.700 0.001 0.000 1.342 67 E HN 0.771 nan 8.360 nan 0.000 0.454 68 N N 0.000 118.700 118.700 0.000 0.000 1.763 68 N HA 0.000 4.740 4.740 0.000 0.000 0.220 68 N CA 0.000 53.050 53.050 0.000 0.000 0.885 68 N CB 0.000 38.487 38.487 0.000 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667