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_V DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 0.000 176.440 176.300 0.233 0.000 2.045 8 D CA 0.000 54.093 54.000 0.155 0.000 0.868 8 D CB 0.000 40.912 40.800 0.186 0.000 0.688 9 F N 0.049 120.028 119.950 0.048 0.000 2.643 9 F HA 0.843 5.369 4.527 -0.002 0.000 0.314 9 F C -1.039 174.716 175.800 -0.076 0.000 1.096 9 F CA -1.413 56.554 58.000 -0.056 0.000 0.953 9 F CB 1.450 40.421 39.000 -0.049 0.000 1.345 9 F HN -0.043 nan 8.300 nan 0.000 0.468 10 V N -0.116 119.851 119.914 0.088 0.000 2.769 10 V HA 0.877 4.996 4.120 -0.001 0.000 0.312 10 V C -1.390 174.794 176.094 0.149 0.000 1.061 10 V CA -1.034 61.277 62.300 0.018 0.000 0.931 10 V CB 1.356 33.145 31.823 -0.058 0.000 1.010 10 V HN 0.871 nan 8.190 nan 0.000 0.433 11 V N 5.215 125.198 119.914 0.114 0.000 2.398 11 V HA 0.578 4.698 4.120 -0.001 0.000 0.286 11 V C -0.245 175.874 176.094 0.043 0.000 1.026 11 V CA -0.217 62.146 62.300 0.106 0.000 0.868 11 V CB 1.263 33.163 31.823 0.128 0.000 0.982 11 V HN 0.812 nan 8.190 nan 0.000 0.443 12 I N 4.973 125.559 120.570 0.026 0.000 2.466 12 I HA 0.498 4.667 4.170 -0.001 0.000 0.289 12 I C -0.259 175.862 176.117 0.007 0.000 1.026 12 I CA -0.434 60.872 61.300 0.010 0.000 1.078 12 I CB 1.795 39.794 38.000 -0.001 0.000 1.249 12 I HN 0.467 nan 8.210 nan 0.000 0.429 13 K N 5.399 125.803 120.400 0.006 0.000 2.274 13 K HA 0.766 5.085 4.320 -0.001 0.000 0.262 13 K C -0.606 175.994 176.600 -0.001 0.000 0.961 13 K CA -0.582 55.706 56.287 0.003 0.000 0.833 13 K CB 1.633 34.136 32.500 0.006 0.000 1.102 13 K HN 0.736 nan 8.250 nan 0.000 0.436 14 A N 3.655 126.473 122.820 -0.004 0.000 2.454 14 A HA 0.188 4.507 4.320 -0.001 0.000 0.260 14 A C 0.729 178.310 177.584 -0.005 0.000 1.106 14 A CA -0.429 51.604 52.037 -0.007 0.000 0.780 14 A CB 0.750 19.744 19.000 -0.010 0.000 1.044 14 A HN 0.632 nan 8.150 nan 0.000 0.498 15 V N 2.329 122.240 119.914 -0.005 0.000 2.992 15 V HA 0.080 4.199 4.120 -0.001 0.000 0.250 15 V C 0.896 176.987 176.094 -0.006 0.000 1.090 15 V CA 1.364 63.661 62.300 -0.004 0.000 1.101 15 V CB -0.535 31.287 31.823 -0.002 0.000 0.743 15 V HN 0.902 nan 8.190 nan 0.000 0.468 16 E N -0.862 119.333 120.200 -0.008 0.000 2.433 16 E HA 0.319 4.668 4.350 -0.001 0.000 0.273 16 E C -1.369 175.224 176.600 -0.012 0.000 0.950 16 E CA -0.937 55.458 56.400 -0.009 0.000 0.796 16 E CB 1.461 31.155 29.700 -0.010 0.000 1.330 16 E HN 0.068 nan 8.360 nan 0.000 0.455 17 D N -0.296 120.096 120.400 -0.013 0.000 2.382 17 D HA 0.257 4.897 4.640 -0.001 0.000 0.240 17 D C 0.872 177.160 176.300 -0.020 0.000 1.146 17 D CA 1.351 55.341 54.000 -0.015 0.000 0.897 17 D CB 0.902 41.693 40.800 -0.014 0.000 1.197 17 D HN 0.726 nan 8.370 nan 0.000 0.432 18 G N 0.101 108.886 108.800 -0.024 0.000 2.132 18 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.234 18 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.234 18 G C 0.268 175.146 174.900 -0.037 0.000 0.989 18 G CA 0.029 45.110 45.100 -0.032 0.000 0.676 18 G HN 0.468 nan 8.290 nan 0.000 0.522 19 V N 0.285 120.179 119.914 -0.034 0.000 2.655 19 V HA 0.333 4.452 4.120 -0.001 0.000 0.300 19 V C 0.645 176.708 176.094 -0.051 0.000 1.044 19 V CA 0.282 62.560 62.300 -0.037 0.000 1.095 19 V CB 1.238 33.044 31.823 -0.027 0.000 0.952 19 V HN 0.453 nan 8.190 nan 0.000 0.485 20 N N 2.511 121.173 118.700 -0.063 0.000 2.354 20 N HA 0.534 5.274 4.740 -0.001 0.000 0.287 20 N C -1.137 174.325 175.510 -0.080 0.000 1.016 20 N CA -0.457 52.540 53.050 -0.089 0.000 0.871 20 N CB 2.128 40.543 38.487 -0.119 0.000 1.299 20 N HN 0.414 nan 8.380 nan 0.000 0.482 21 V N 3.854 123.720 119.914 -0.081 0.000 2.328 21 V HA 0.422 4.542 4.120 -0.001 0.000 0.278 21 V C -0.196 175.845 176.094 -0.087 0.000 1.021 21 V CA -0.499 61.764 62.300 -0.062 0.000 0.838 21 V CB 0.281 32.083 31.823 -0.034 0.000 0.999 21 V HN 0.572 nan 8.190 nan 0.000 0.447 22 I N 4.153 124.674 120.570 -0.082 0.000 2.339 22 I HA 0.545 4.714 4.170 -0.001 0.000 0.290 22 I C 0.946 177.017 176.117 -0.077 0.000 0.994 22 I CA -0.198 61.041 61.300 -0.102 0.000 1.191 22 I CB 1.699 39.639 38.000 -0.099 0.000 1.343 22 I HN 0.653 nan 8.210 nan 0.000 0.458 23 G N 7.268 115.971 108.800 -0.161 0.000 2.353 23 G HA2 0.599 4.559 3.960 -0.001 0.000 0.284 23 G HA3 0.599 4.559 3.960 -0.001 0.000 0.284 23 G C -0.513 174.218 174.900 -0.282 0.000 1.172 23 G CA -0.459 44.497 45.100 -0.241 0.000 0.854 23 G HN 0.438 nan 8.290 nan 0.000 0.485 24 L N 1.972 123.210 121.223 0.025 0.000 2.322 24 L HA 0.409 4.748 4.340 -0.001 0.000 0.279 24 L C 1.007 178.046 176.870 0.283 0.000 1.036 24 L CA -1.020 53.902 54.840 0.138 0.000 0.807 24 L CB 1.870 44.009 42.059 0.133 0.000 1.226 24 L HN 0.641 nan 8.230 nan 0.000 0.433 25 T N -0.351 114.378 114.554 0.291 0.000 2.916 25 T HA 0.153 4.502 4.350 -0.001 0.000 0.303 25 T C 0.151 174.950 174.700 0.165 0.000 1.025 25 T CA -0.616 61.648 62.100 0.275 0.000 1.142 25 T CB 0.888 69.860 68.868 0.172 0.000 0.947 25 T HN 0.587 nan 8.240 nan 0.000 0.544 26 R N 1.732 122.313 120.500 0.135 0.000 2.491 26 R HA 0.520 4.859 4.340 -0.001 0.000 0.283 26 R C 0.764 177.088 176.300 0.040 0.000 1.072 26 R CA 0.924 57.066 56.100 0.070 0.000 1.048 26 R CB -0.285 30.031 30.300 0.027 0.000 0.983 26 R HN 1.172 nan 8.270 nan 0.000 0.450 27 G N 0.995 109.812 108.800 0.027 0.000 2.298 27 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.309 27 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.309 27 G C 0.485 175.396 174.900 0.018 0.000 1.279 27 G CA -0.136 44.973 45.100 0.015 0.000 1.042 27 G HN 0.582 nan 8.290 nan 0.000 0.480 28 T N -1.952 112.609 114.554 0.013 0.000 2.788 28 T HA 0.091 4.440 4.350 -0.001 0.000 0.268 28 T C 0.606 175.315 174.700 0.016 0.000 1.044 28 T CA 2.176 64.283 62.100 0.012 0.000 1.139 28 T CB -0.202 68.671 68.868 0.007 0.000 0.867 28 T HN 0.476 nan 8.240 nan 0.000 0.454 29 D N 1.245 121.657 120.400 0.020 0.000 2.193 29 D HA 0.487 5.127 4.640 -0.001 0.000 0.249 29 D C -0.749 175.572 176.300 0.035 0.000 1.034 29 D CA -0.175 53.837 54.000 0.021 0.000 0.902 29 D CB 1.630 42.438 40.800 0.013 0.000 1.182 29 D HN 0.100 nan 8.370 nan 0.000 0.436 30 T N 2.503 117.079 114.554 0.037 0.000 2.977 30 T HA 0.428 4.777 4.350 -0.001 0.000 0.346 30 T C -0.194 174.536 174.700 0.050 0.000 1.140 30 T CA -0.882 61.251 62.100 0.055 0.000 1.040 30 T CB 0.375 69.276 68.868 0.054 0.000 1.046 30 T HN 0.302 nan 8.240 nan 0.000 0.494 31 K N 1.476 121.904 120.400 0.047 0.000 2.509 31 K HA 0.651 4.970 4.320 -0.001 0.000 0.266 31 K C -0.621 176.001 176.600 0.036 0.000 0.987 31 K CA -1.253 55.038 56.287 0.007 0.000 0.868 31 K CB 1.548 33.980 32.500 -0.113 0.000 1.421 31 K HN 0.374 nan 8.250 nan 0.000 0.444 32 F N 0.731 120.697 119.950 0.028 0.000 2.529 32 F HA 0.241 4.769 4.527 0.002 0.000 0.365 32 F C 0.914 176.737 175.800 0.039 0.000 1.102 32 F CA 0.086 58.073 58.000 -0.021 0.000 1.271 32 F CB 0.363 39.333 39.000 -0.050 0.000 1.120 32 F HN 0.830 nan 8.300 nan 0.000 0.579 33 H N -0.663 118.524 119.070 0.194 0.000 3.058 33 H HA 0.337 4.893 4.556 -0.001 0.000 0.258 33 H C -0.537 174.965 175.328 0.290 0.000 1.015 33 H CA 0.307 56.427 56.048 0.120 0.000 1.210 33 H CB -0.119 29.689 29.762 0.076 0.000 1.481 33 H HN 0.820 nan 8.280 nan 0.000 0.492 34 H N -0.256 118.829 119.070 0.025 0.000 3.112 34 H HA 0.569 5.124 4.556 -0.002 0.000 0.347 34 H C -1.785 173.538 175.328 -0.009 0.000 1.188 34 H CA -0.690 55.406 56.048 0.080 0.000 1.240 34 H CB 1.743 31.580 29.762 0.125 0.000 1.920 34 H HN 0.173 nan 8.280 nan 0.000 0.535 35 S N 3.367 118.686 115.700 -0.636 0.000 2.566 35 S HA 0.231 4.700 4.470 -0.001 0.000 0.324 35 S C -0.697 173.439 174.600 -0.774 0.000 1.081 35 S CA -0.728 57.143 58.200 -0.549 0.000 1.105 35 S CB 1.212 64.195 63.200 -0.361 0.000 0.981 35 S HN 0.582 nan 8.310 nan 0.000 0.464 36 E N 2.653 122.575 120.200 -0.462 0.000 2.167 36 E HA 0.286 4.635 4.350 -0.001 0.000 0.284 36 E C -0.375 176.162 176.600 -0.105 0.000 1.016 36 E CA -0.462 55.839 56.400 -0.166 0.000 0.817 36 E CB 0.608 30.352 29.700 0.072 0.000 1.080 36 E HN 0.413 nan 8.360 nan 0.000 0.397 37 K N 3.566 123.921 120.400 -0.075 0.000 2.218 37 K HA 0.402 4.721 4.320 -0.001 0.000 0.276 37 K C -1.216 175.366 176.600 -0.029 0.000 1.022 37 K CA -0.610 55.643 56.287 -0.057 0.000 0.946 37 K CB 0.475 32.945 32.500 -0.050 0.000 1.000 37 K HN 0.372 nan 8.250 nan 0.000 0.468 38 L N 4.205 125.410 121.223 -0.030 0.000 2.404 38 L HA 0.359 4.699 4.340 -0.001 0.000 0.272 38 L C -1.313 175.546 176.870 -0.018 0.000 0.980 38 L CA -0.319 54.510 54.840 -0.018 0.000 0.836 38 L CB 1.633 43.681 42.059 -0.017 0.000 1.238 38 L HN 0.740 nan 8.230 nan 0.000 0.408 39 D N 2.865 123.257 120.400 -0.013 0.000 2.340 39 D HA 0.152 4.792 4.640 -0.001 0.000 0.251 39 D C -0.239 176.055 176.300 -0.010 0.000 1.080 39 D CA -0.514 53.478 54.000 -0.012 0.000 0.971 39 D CB 1.193 41.986 40.800 -0.011 0.000 1.137 39 D HN 0.332 nan 8.370 nan 0.000 0.475 40 K N 0.065 120.459 120.400 -0.009 0.000 2.476 40 K HA -0.006 4.314 4.320 -0.001 0.000 0.273 40 K C 0.978 177.574 176.600 -0.006 0.000 1.056 40 K CA 1.129 57.411 56.287 -0.007 0.000 1.150 40 K CB -0.300 32.196 32.500 -0.007 0.000 0.838 40 K HN 0.663 nan 8.250 nan 0.000 0.486 41 G N 2.855 111.652 108.800 -0.005 0.000 2.253 41 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.251 41 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.251 41 G C -0.154 174.744 174.900 -0.003 0.000 0.998 41 G CA 0.323 45.421 45.100 -0.003 0.000 0.621 41 G HN 0.676 nan 8.290 nan 0.000 0.524 42 E N -0.313 119.885 120.200 -0.005 0.000 2.374 42 E HA 0.550 4.900 4.350 -0.001 0.000 0.260 42 E C -0.295 176.303 176.600 -0.004 0.000 1.101 42 E CA -0.297 56.101 56.400 -0.005 0.000 0.907 42 E CB 1.989 31.686 29.700 -0.005 0.000 1.014 42 E HN 0.161 nan 8.360 nan 0.000 0.427 43 V N 2.744 122.655 119.914 -0.004 0.000 2.638 43 V HA 0.415 4.535 4.120 -0.001 0.000 0.306 43 V C -0.532 175.559 176.094 -0.005 0.000 1.052 43 V CA -0.708 61.590 62.300 -0.003 0.000 0.885 43 V CB 1.751 33.574 31.823 -0.002 0.000 0.999 43 V HN 0.551 nan 8.190 nan 0.000 0.424 44 I N 4.992 125.561 120.570 -0.003 0.000 2.509 44 I HA 0.633 4.802 4.170 -0.001 0.000 0.293 44 I C -1.368 174.747 176.117 -0.004 0.000 1.020 44 I CA -0.789 60.508 61.300 -0.006 0.000 1.088 44 I CB 1.762 39.761 38.000 -0.001 0.000 1.267 44 I HN 0.553 nan 8.210 nan 0.000 0.430 45 I N 7.893 128.448 120.570 -0.025 0.000 2.355 45 I HA 0.626 4.795 4.170 -0.001 0.000 0.288 45 I C -0.122 175.970 176.117 -0.041 0.000 0.999 45 I CA -0.026 61.255 61.300 -0.031 0.000 1.163 45 I CB 1.561 39.477 38.000 -0.139 0.000 1.316 45 I HN 0.544 nan 8.210 nan 0.000 0.454 46 A N 5.906 128.729 122.820 0.004 0.000 2.371 46 A HA 0.762 5.082 4.320 -0.001 0.000 0.311 46 A C -0.625 176.934 177.584 -0.042 0.000 1.068 46 A CA -0.646 51.371 52.037 -0.034 0.000 0.744 46 A CB 1.110 20.074 19.000 -0.060 0.000 1.239 46 A HN 0.656 nan 8.150 nan 0.000 0.435 47 Q N 0.480 120.257 119.800 -0.038 0.000 2.221 47 Q HA 0.516 4.856 4.340 -0.001 0.000 0.242 47 Q C -1.234 174.670 176.000 -0.159 0.000 0.940 47 Q CA -0.390 55.406 55.803 -0.013 0.000 0.896 47 Q CB 1.232 30.012 28.738 0.070 0.000 1.226 47 Q HN 0.654 nan 8.270 nan 0.000 0.463 48 F N 0.882 120.890 119.950 0.096 0.000 2.429 48 F HA 0.254 4.781 4.527 -0.001 0.000 0.348 48 F C 0.974 176.814 175.800 0.066 0.000 1.109 48 F CA 0.147 58.192 58.000 0.076 0.000 1.232 48 F CB 1.054 40.084 39.000 0.052 0.000 1.157 48 F HN 0.505 nan 8.300 nan 0.000 0.564 49 T N -1.319 113.381 114.554 0.244 0.000 2.681 49 T HA 0.350 4.699 4.350 -0.001 0.000 0.296 49 T C 0.519 175.258 174.700 0.065 0.000 1.157 49 T CA -0.802 61.377 62.100 0.132 0.000 1.025 49 T CB 1.254 70.193 68.868 0.118 0.000 1.441 49 T HN 0.347 nan 8.240 nan 0.000 0.504 50 E N 0.108 120.290 120.200 -0.031 0.000 2.160 50 E HA -0.064 4.285 4.350 -0.001 0.000 0.195 50 E C 1.461 177.837 176.600 -0.373 0.000 0.991 50 E CA 1.792 58.065 56.400 -0.213 0.000 0.810 50 E CB -0.487 29.023 29.700 -0.317 0.000 0.742 50 E HN 0.790 nan 8.360 nan 0.000 0.466 51 H N -1.259 117.809 119.070 -0.003 0.000 2.582 51 H HA 0.255 4.810 4.556 -0.001 0.000 0.269 51 H C -0.171 175.177 175.328 0.032 0.000 0.962 51 H CA 0.792 56.800 56.048 -0.066 0.000 1.230 51 H CB 0.784 30.409 29.762 -0.230 0.000 1.445 51 H HN -0.104 nan 8.280 nan 0.000 0.528 52 T N -0.038 114.656 114.554 0.234 0.000 2.791 52 T HA 0.233 4.583 4.350 -0.001 0.000 0.288 52 T C 0.536 175.455 174.700 0.364 0.000 0.999 52 T CA -0.418 61.897 62.100 0.358 0.000 0.952 52 T CB 1.392 70.480 68.868 0.366 0.000 0.938 52 T HN 0.295 nan 8.240 nan 0.000 0.444 53 S N 0.906 116.802 115.700 0.327 0.000 2.666 53 S HA 0.650 5.119 4.470 -0.001 0.000 0.239 53 S C 0.342 175.100 174.600 0.265 0.000 1.031 53 S CA -0.344 58.013 58.200 0.261 0.000 1.015 53 S CB 0.496 63.752 63.200 0.093 0.000 0.981 53 S HN 0.882 nan 8.310 nan 0.000 0.547 54 A N 0.857 123.910 122.820 0.388 0.000 2.547 54 A HA 0.791 5.110 4.320 -0.001 0.000 0.297 54 A C -1.443 176.322 177.584 0.302 0.000 1.056 54 A CA -0.683 51.572 52.037 0.363 0.000 0.688 54 A CB 1.080 20.187 19.000 0.179 0.000 1.282 54 A HN 0.392 nan 8.150 nan 0.000 0.400 55 I N 1.413 122.133 120.570 0.250 0.000 2.466 55 I HA 0.424 4.593 4.170 -0.001 0.000 0.289 55 I C -0.196 175.962 176.117 0.068 0.000 1.026 55 I CA -0.432 60.921 61.300 0.088 0.000 1.078 55 I CB 2.233 40.210 38.000 -0.038 0.000 1.249 55 I HN 0.692 nan 8.210 nan 0.000 0.429 56 K N 5.696 126.114 120.400 0.030 0.000 2.221 56 K HA 0.745 5.064 4.320 -0.001 0.000 0.258 56 K C -1.541 175.053 176.600 -0.010 0.000 0.944 56 K CA -0.539 55.758 56.287 0.017 0.000 0.823 56 K CB 1.910 34.416 32.500 0.010 0.000 1.113 56 K HN 0.390 nan 8.250 nan 0.000 0.431 57 V N 4.222 124.132 119.914 -0.006 0.000 2.448 57 V HA 0.476 4.595 4.120 -0.001 0.000 0.295 57 V C -0.588 175.494 176.094 -0.021 0.000 1.025 57 V CA -0.871 61.418 62.300 -0.018 0.000 0.859 57 V CB 1.481 33.299 31.823 -0.009 0.000 0.988 57 V HN 0.771 nan 8.190 nan 0.000 0.431 58 R N 2.621 123.101 120.500 -0.034 0.000 2.621 58 R HA 0.785 5.125 4.340 -0.001 0.000 0.292 58 R C 0.003 176.283 176.300 -0.034 0.000 0.969 58 R CA 0.651 56.729 56.100 -0.036 0.000 0.887 58 R CB 1.871 32.140 30.300 -0.053 0.000 1.180 58 R HN 1.240 nan 8.270 nan 0.000 0.450 59 G N 2.063 110.848 108.800 -0.027 0.000 2.462 59 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.685 59 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.685 59 G C -1.511 173.379 174.900 -0.016 0.000 1.295 59 G CA -0.854 44.232 45.100 -0.024 0.000 0.941 59 G HN 0.572 nan 8.290 nan 0.000 0.554 60 E N 0.179 120.371 120.200 -0.014 0.000 2.105 60 E HA 0.670 5.019 4.350 -0.001 0.000 0.285 60 E C 0.359 176.954 176.600 -0.008 0.000 1.055 60 E CA 0.871 57.266 56.400 -0.009 0.000 0.843 60 E CB 0.566 30.261 29.700 -0.008 0.000 1.067 60 E HN 1.529 nan 8.360 nan 0.000 0.398 61 A N 3.588 126.405 122.820 -0.005 0.000 2.609 61 A HA 0.669 4.988 4.320 -0.001 0.000 0.291 61 A C -1.952 175.632 177.584 0.001 0.000 1.096 61 A CA -0.829 51.206 52.037 -0.003 0.000 0.684 61 A CB 1.127 20.123 19.000 -0.006 0.000 1.282 61 A HN 0.507 nan 8.150 nan 0.000 0.412 62 L N 1.022 122.247 121.223 0.003 0.000 2.333 62 L HA 0.791 5.130 4.340 -0.001 0.000 0.280 62 L C -1.291 175.585 176.870 0.009 0.000 1.004 62 L CA -0.254 54.590 54.840 0.007 0.000 0.820 62 L CB 0.915 42.979 42.059 0.008 0.000 1.247 62 L HN 0.547 nan 8.230 nan 0.000 0.416 63 I N 4.675 125.251 120.570 0.010 0.000 2.404 63 I HA 0.431 4.600 4.170 -0.001 0.000 0.293 63 I C -0.470 175.652 176.117 0.007 0.000 0.992 63 I CA -0.476 60.829 61.300 0.009 0.000 1.149 63 I CB 1.697 39.702 38.000 0.009 0.000 1.315 63 I HN 0.596 nan 8.210 nan 0.000 0.446 64 Q N 4.598 124.400 119.800 0.004 0.000 2.333 64 Q HA 0.594 4.933 4.340 -0.001 0.000 0.267 64 Q C -0.463 175.503 176.000 -0.057 0.000 1.012 64 Q CA -0.722 55.076 55.803 -0.008 0.000 0.824 64 Q CB 2.786 31.530 28.738 0.012 0.000 1.290 64 Q HN 0.787 nan 8.270 nan 0.000 0.449 65 T N -2.538 111.952 114.554 -0.108 0.000 2.716 65 T HA 0.600 4.949 4.350 -0.001 0.000 0.286 65 T C 0.727 175.276 174.700 -0.252 0.000 1.052 65 T CA -0.178 61.774 62.100 -0.247 0.000 1.024 65 T CB 0.938 69.608 68.868 -0.329 0.000 1.349 65 T HN 0.477 nan 8.240 nan 0.000 0.525 66 A N -0.391 122.188 122.820 -0.402 0.000 2.186 66 A HA 0.043 4.362 4.320 -0.001 0.000 0.219 66 A C 1.227 178.798 177.584 -0.022 0.000 1.159 66 A CA 1.178 53.060 52.037 -0.259 0.000 0.680 66 A CB -1.120 17.695 19.000 -0.308 0.000 0.787 66 A HN 0.782 nan 8.150 nan 0.000 0.467 67 Y N -1.215 119.063 120.300 -0.036 0.000 2.467 67 Y HA 0.444 4.993 4.550 -0.002 0.000 0.250 67 Y C 1.485 177.377 175.900 -0.013 0.000 1.155 67 Y CA -0.375 57.713 58.100 -0.021 0.000 1.249 67 Y CB -0.548 37.903 38.460 -0.014 0.000 1.146 67 Y HN 0.447 nan 8.280 nan 0.000 0.524 68 G N 0.275 109.134 108.800 0.099 0.000 2.295 68 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.195 68 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.195 68 G C -1.083 173.840 174.900 0.037 0.000 1.269 68 G CA -1.009 44.129 45.100 0.063 0.000 1.170 68 G HN 0.038 nan 8.290 nan 0.000 0.511 69 E N -0.609 119.613 120.200 0.036 0.000 2.256 69 E HA 0.681 5.030 4.350 -0.001 0.000 0.267 69 E C -0.745 175.873 176.600 0.030 0.000 0.892 69 E CA -0.837 55.578 56.400 0.026 0.000 0.775 69 E CB 2.257 31.969 29.700 0.021 0.000 1.207 69 E HN 0.529 nan 8.360 nan 0.000 0.420 70 M N 1.806 121.421 119.600 0.025 0.000 2.433 70 M HA 0.319 4.798 4.480 -0.001 0.000 0.290 70 M C -1.953 174.358 176.300 0.018 0.000 1.173 70 M CA -0.399 54.916 55.300 0.026 0.000 0.905 70 M CB 1.966 34.586 32.600 0.033 0.000 1.692 70 M HN 0.213 nan 8.290 nan 0.000 0.462 71 K N 2.226 122.635 120.400 0.015 0.000 2.265 71 K HA 0.621 4.940 4.320 -0.001 0.000 0.267 71 K C -0.681 175.924 176.600 0.009 0.000 0.994 71 K CA -0.618 55.675 56.287 0.010 0.000 0.860 71 K CB 1.334 33.839 32.500 0.008 0.000 1.099 71 K HN 0.812 nan 8.250 nan 0.000 0.448 72 S N 2.258 117.961 115.700 0.006 0.000 2.632 72 S HA 0.332 4.801 4.470 -0.001 0.000 0.271 72 S C -0.316 174.283 174.600 -0.001 0.000 1.260 72 S CA -0.826 57.376 58.200 0.003 0.000 1.010 72 S CB 1.230 64.430 63.200 -0.000 0.000 0.965 72 S HN 0.530 nan 8.310 nan 0.000 0.534 73 E N 0.594 120.793 120.200 -0.002 0.000 2.288 73 E HA 0.337 4.687 4.350 -0.001 0.000 0.268 73 E C -0.674 175.921 176.600 -0.008 0.000 0.885 73 E CA -1.137 55.260 56.400 -0.004 0.000 0.767 73 E CB 1.919 31.617 29.700 -0.002 0.000 1.220 73 E HN 0.785 nan 8.360 nan 0.000 0.427 74 K N 0.000 120.394 120.400 -0.010 0.000 2.780 74 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 74 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 74 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543