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_S 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 0.000 176.396 176.300 0.160 0.000 2.045 8 D CA 0.000 54.047 54.000 0.078 0.000 0.868 8 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 9 F N -0.248 119.709 119.950 0.012 0.000 2.643 9 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 9 F C -1.216 174.517 175.800 -0.111 0.000 1.096 9 F CA -1.085 56.858 58.000 -0.095 0.000 0.953 9 F CB 0.828 39.783 39.000 -0.075 0.000 1.345 9 F HN 0.177 nan 8.300 nan 0.000 0.468 10 V N -0.197 119.812 119.914 0.157 0.000 2.735 10 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 10 V C -1.250 174.944 176.094 0.166 0.000 1.061 10 V CA -1.052 61.291 62.300 0.071 0.000 0.913 10 V CB 1.196 32.980 31.823 -0.065 0.000 1.005 10 V HN 0.865 nan 8.190 nan 0.000 0.428 11 V N 5.313 125.310 119.914 0.139 0.000 2.398 11 V HA 0.575 4.695 4.120 -0.000 0.000 0.286 11 V C -0.180 175.932 176.094 0.031 0.000 1.026 11 V CA -0.249 62.105 62.300 0.091 0.000 0.868 11 V CB 1.261 33.155 31.823 0.117 0.000 0.982 11 V HN 0.814 nan 8.190 nan 0.000 0.443 12 I N 4.849 125.422 120.570 0.005 0.000 2.447 12 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 12 I C -0.246 175.865 176.117 -0.010 0.000 1.023 12 I CA -0.495 60.801 61.300 -0.007 0.000 1.083 12 I CB 1.811 39.798 38.000 -0.022 0.000 1.245 12 I HN 0.493 nan 8.210 nan 0.000 0.434 13 K N 5.643 126.040 120.400 -0.006 0.000 2.265 13 K HA 0.725 5.045 4.320 -0.000 0.000 0.267 13 K C -0.488 176.106 176.600 -0.010 0.000 0.994 13 K CA -0.516 55.766 56.287 -0.008 0.000 0.860 13 K CB 1.581 34.080 32.500 -0.003 0.000 1.099 13 K HN 0.734 nan 8.250 nan 0.000 0.448 14 A N 3.698 126.510 122.820 -0.013 0.000 2.454 14 A HA 0.195 4.515 4.320 -0.000 0.000 0.260 14 A C 0.622 178.200 177.584 -0.010 0.000 1.106 14 A CA -0.425 51.604 52.037 -0.014 0.000 0.780 14 A CB 0.727 19.717 19.000 -0.017 0.000 1.044 14 A HN 0.626 nan 8.150 nan 0.000 0.498 15 V N 2.378 122.287 119.914 -0.009 0.000 3.644 15 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 15 V C 0.760 176.850 176.094 -0.007 0.000 1.277 15 V CA 1.463 63.760 62.300 -0.006 0.000 1.096 15 V CB -0.969 30.851 31.823 -0.004 0.000 0.828 15 V HN 1.010 nan 8.190 nan 0.000 0.446 16 E N -1.469 118.726 120.200 -0.009 0.000 2.433 16 E HA 0.397 4.747 4.350 -0.000 0.000 0.273 16 E C -1.593 175.000 176.600 -0.011 0.000 0.950 16 E CA -0.980 55.415 56.400 -0.009 0.000 0.796 16 E CB 1.388 31.083 29.700 -0.008 0.000 1.330 16 E HN -0.053 nan 8.360 nan 0.000 0.455 17 D N -0.096 120.297 120.400 -0.011 0.000 2.362 17 D HA 0.303 4.943 4.640 -0.000 0.000 0.242 17 D C 0.792 177.083 176.300 -0.016 0.000 1.132 17 D CA 1.592 55.584 54.000 -0.013 0.000 0.907 17 D CB 1.039 41.833 40.800 -0.011 0.000 1.195 17 D HN 0.828 nan 8.370 nan 0.000 0.429 18 G N 0.574 109.362 108.800 -0.019 0.000 2.221 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.265 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.265 18 G C 0.333 175.215 174.900 -0.030 0.000 1.041 18 G CA 0.130 45.216 45.100 -0.024 0.000 0.807 18 G HN 0.446 nan 8.290 nan 0.000 0.502 19 V N -0.126 119.770 119.914 -0.030 0.000 2.763 19 V HA 0.217 4.337 4.120 -0.000 0.000 0.306 19 V C 0.799 176.861 176.094 -0.053 0.000 1.059 19 V CA 0.368 62.645 62.300 -0.037 0.000 1.138 19 V CB 1.079 32.883 31.823 -0.032 0.000 0.940 19 V HN 0.496 nan 8.190 nan 0.000 0.489 20 N N 2.250 120.909 118.700 -0.068 0.000 2.372 20 N HA 0.532 5.272 4.740 -0.000 0.000 0.285 20 N C -1.135 174.306 175.510 -0.115 0.000 1.008 20 N CA -0.472 52.518 53.050 -0.100 0.000 0.880 20 N CB 2.000 40.419 38.487 -0.114 0.000 1.239 20 N HN 0.441 nan 8.380 nan 0.000 0.484 21 V N 3.971 123.813 119.914 -0.120 0.000 2.311 21 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 21 V C -0.147 175.843 176.094 -0.172 0.000 1.022 21 V CA -0.548 61.679 62.300 -0.121 0.000 0.830 21 V CB 0.259 32.036 31.823 -0.077 0.000 1.012 21 V HN 0.567 nan 8.190 nan 0.000 0.452 22 I N 3.913 124.335 120.570 -0.246 0.000 2.354 22 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 22 I C 0.899 176.826 176.117 -0.316 0.000 0.989 22 I CA -0.195 60.876 61.300 -0.380 0.000 1.188 22 I CB 1.757 39.334 38.000 -0.706 0.000 1.342 22 I HN 0.651 nan 8.210 nan 0.000 0.457 23 G N 6.582 115.180 108.800 -0.336 0.000 2.322 23 G HA2 0.626 4.585 3.960 -0.000 0.000 0.309 23 G HA3 0.626 4.585 3.960 -0.000 0.000 0.309 23 G C -0.883 173.862 174.900 -0.260 0.000 1.121 23 G CA -0.369 44.551 45.100 -0.300 0.000 0.886 23 G HN 0.282 nan 8.290 nan 0.000 0.447 24 L N 1.778 123.053 121.223 0.087 0.000 2.322 24 L HA 0.422 4.762 4.340 -0.000 0.000 0.279 24 L C 1.235 178.328 176.870 0.372 0.000 1.036 24 L CA -0.492 54.522 54.840 0.289 0.000 0.807 24 L CB 1.811 44.047 42.059 0.295 0.000 1.226 24 L HN 0.670 nan 8.230 nan 0.000 0.433 25 T N 0.134 114.913 114.554 0.374 0.000 2.916 25 T HA 0.223 4.573 4.350 -0.000 0.000 0.303 25 T C 0.284 175.094 174.700 0.184 0.000 1.025 25 T CA -0.637 61.642 62.100 0.298 0.000 1.142 25 T CB 0.406 69.405 68.868 0.217 0.000 0.947 25 T HN 0.555 nan 8.240 nan 0.000 0.544 26 R N 1.690 122.271 120.500 0.135 0.000 2.389 26 R HA 0.530 4.870 4.340 -0.000 0.000 0.295 26 R C 0.682 177.009 176.300 0.045 0.000 1.075 26 R CA 0.784 56.926 56.100 0.070 0.000 1.005 26 R CB -0.265 30.047 30.300 0.020 0.000 0.987 26 R HN 1.154 nan 8.270 nan 0.000 0.452 27 G N 1.008 109.828 108.800 0.034 0.000 2.302 27 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.276 27 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.276 27 G C 0.453 175.368 174.900 0.025 0.000 1.316 27 G CA -0.133 44.980 45.100 0.022 0.000 0.988 27 G HN 0.552 nan 8.290 nan 0.000 0.479 28 T N -1.868 112.698 114.554 0.020 0.000 2.788 28 T HA 0.085 4.435 4.350 -0.000 0.000 0.268 28 T C 0.585 175.298 174.700 0.022 0.000 1.044 28 T CA 2.108 64.219 62.100 0.017 0.000 1.139 28 T CB -0.218 68.657 68.868 0.013 0.000 0.867 28 T HN 0.452 nan 8.240 nan 0.000 0.454 29 D N 1.572 121.990 120.400 0.029 0.000 2.225 29 D HA 0.450 5.090 4.640 -0.000 0.000 0.249 29 D C -0.666 175.664 176.300 0.049 0.000 1.052 29 D CA -0.053 53.966 54.000 0.031 0.000 0.909 29 D CB 1.560 42.379 40.800 0.031 0.000 1.186 29 D HN 0.163 nan 8.370 nan 0.000 0.431 30 T N 2.214 116.793 114.554 0.041 0.000 2.934 30 T HA 0.401 4.751 4.350 -0.000 0.000 0.328 30 T C 0.016 174.736 174.700 0.033 0.000 1.068 30 T CA -0.730 61.409 62.100 0.065 0.000 1.018 30 T CB 0.800 69.705 68.868 0.061 0.000 1.009 30 T HN 0.076 nan 8.240 nan 0.000 0.471 31 K N 1.585 122.034 120.400 0.082 0.000 2.435 31 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 31 K C -0.962 175.774 176.600 0.226 0.000 0.954 31 K CA -1.001 55.308 56.287 0.036 0.000 0.820 31 K CB 1.648 34.182 32.500 0.055 0.000 1.292 31 K HN 0.242 nan 8.250 nan 0.000 0.436 32 F N 2.604 122.581 119.950 0.046 0.000 2.504 32 F HA 0.093 4.620 4.527 -0.000 0.000 0.369 32 F C 1.537 177.366 175.800 0.048 0.000 1.082 32 F CA -0.357 57.643 58.000 0.001 0.000 1.216 32 F CB 0.168 39.150 39.000 -0.031 0.000 1.108 32 F HN 0.687 nan 8.300 nan 0.000 0.554 33 H N -0.780 118.445 119.070 0.259 0.000 2.750 33 H HA 0.277 4.833 4.556 -0.000 0.000 0.263 33 H C -0.371 175.082 175.328 0.209 0.000 0.964 33 H CA 0.128 56.287 56.048 0.185 0.000 1.205 33 H CB 0.221 30.073 29.762 0.150 0.000 1.454 33 H HN 0.583 nan 8.280 nan 0.000 0.503 34 H N -0.435 118.489 119.070 -0.244 0.000 3.123 34 H HA 0.470 5.026 4.556 -0.000 0.000 0.346 34 H C -1.738 173.474 175.328 -0.193 0.000 1.138 34 H CA -0.653 55.316 56.048 -0.131 0.000 1.273 34 H CB 1.893 31.627 29.762 -0.047 0.000 1.926 34 H HN 0.169 nan 8.280 nan 0.000 0.524 35 S N 3.326 118.630 115.700 -0.659 0.000 2.596 35 S HA 0.338 4.808 4.470 -0.000 0.000 0.318 35 S C -1.088 173.144 174.600 -0.614 0.000 1.097 35 S CA -0.661 57.247 58.200 -0.488 0.000 1.080 35 S CB 0.873 63.895 63.200 -0.296 0.000 0.991 35 S HN 0.608 nan 8.310 nan 0.000 0.471 36 E N 3.819 123.825 120.200 -0.324 0.000 2.146 36 E HA 0.339 4.689 4.350 -0.000 0.000 0.282 36 E C -0.798 175.744 176.600 -0.098 0.000 0.989 36 E CA -0.353 55.972 56.400 -0.126 0.000 0.799 36 E CB 0.633 30.375 29.700 0.069 0.000 1.088 36 E HN 0.501 nan 8.360 nan 0.000 0.397 37 K N 3.913 124.266 120.400 -0.079 0.000 2.205 37 K HA 0.407 4.727 4.320 -0.000 0.000 0.279 37 K C -0.431 176.148 176.600 -0.036 0.000 1.027 37 K CA -0.562 55.690 56.287 -0.059 0.000 0.932 37 K CB 1.089 33.556 32.500 -0.055 0.000 1.032 37 K HN 0.464 nan 8.250 nan 0.000 0.466 38 L N 3.003 124.205 121.223 -0.034 0.000 2.381 38 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 38 L C -0.603 176.254 176.870 -0.022 0.000 0.988 38 L CA -0.826 53.998 54.840 -0.026 0.000 0.824 38 L CB 1.860 43.903 42.059 -0.027 0.000 1.263 38 L HN 0.621 nan 8.230 nan 0.000 0.410 39 D N 2.571 122.960 120.400 -0.018 0.000 2.388 39 D HA 0.149 4.789 4.640 -0.000 0.000 0.254 39 D C -0.056 176.236 176.300 -0.014 0.000 1.111 39 D CA -0.464 53.527 54.000 -0.015 0.000 0.993 39 D CB 1.324 42.116 40.800 -0.013 0.000 1.118 39 D HN 0.255 nan 8.370 nan 0.000 0.502 40 K N -0.001 120.391 120.400 -0.012 0.000 2.504 40 K HA 0.072 4.392 4.320 -0.000 0.000 0.278 40 K C 0.946 177.541 176.600 -0.009 0.000 1.025 40 K CA 1.041 57.322 56.287 -0.010 0.000 1.093 40 K CB -0.132 32.363 32.500 -0.008 0.000 0.873 40 K HN 0.646 nan 8.250 nan 0.000 0.483 41 G N 2.927 111.722 108.800 -0.009 0.000 2.225 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 41 G C -0.113 174.781 174.900 -0.011 0.000 0.988 41 G CA 0.343 45.438 45.100 -0.009 0.000 0.625 41 G HN 0.683 nan 8.290 nan 0.000 0.527 42 E N -0.335 119.858 120.200 -0.013 0.000 2.374 42 E HA 0.543 4.893 4.350 -0.000 0.000 0.260 42 E C -0.235 176.355 176.600 -0.017 0.000 1.101 42 E CA -0.309 56.082 56.400 -0.015 0.000 0.907 42 E CB 1.947 31.638 29.700 -0.015 0.000 1.014 42 E HN 0.145 nan 8.360 nan 0.000 0.427 43 V N 2.990 122.892 119.914 -0.020 0.000 2.656 43 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 43 V C -0.512 175.564 176.094 -0.031 0.000 1.051 43 V CA -0.732 61.554 62.300 -0.023 0.000 0.893 43 V CB 1.836 33.646 31.823 -0.022 0.000 0.999 43 V HN 0.550 nan 8.190 nan 0.000 0.426 44 I N 4.698 125.248 120.570 -0.033 0.000 2.509 44 I HA 0.620 4.790 4.170 -0.000 0.000 0.293 44 I C -1.395 174.690 176.117 -0.052 0.000 1.020 44 I CA -0.730 60.544 61.300 -0.043 0.000 1.088 44 I CB 1.711 39.690 38.000 -0.035 0.000 1.267 44 I HN 0.540 nan 8.210 nan 0.000 0.430 45 I N 7.992 128.511 120.570 -0.085 0.000 2.354 45 I HA 0.603 4.773 4.170 -0.000 0.000 0.286 45 I C -0.080 175.965 176.117 -0.120 0.000 1.007 45 I CA -0.041 61.185 61.300 -0.123 0.000 1.167 45 I CB 1.530 39.370 38.000 -0.265 0.000 1.320 45 I HN 0.531 nan 8.210 nan 0.000 0.458 46 A N 5.987 128.766 122.820 -0.067 0.000 2.343 46 A HA 0.756 5.076 4.320 -0.000 0.000 0.316 46 A C -0.497 177.038 177.584 -0.081 0.000 1.104 46 A CA -0.629 51.357 52.037 -0.085 0.000 0.768 46 A CB 1.023 19.960 19.000 -0.105 0.000 1.213 46 A HN 0.659 nan 8.150 nan 0.000 0.456 47 Q N 0.446 120.211 119.800 -0.059 0.000 2.212 47 Q HA 0.500 4.840 4.340 -0.000 0.000 0.238 47 Q C -1.205 174.703 176.000 -0.154 0.000 0.955 47 Q CA -0.370 55.417 55.803 -0.027 0.000 0.906 47 Q CB 1.112 29.886 28.738 0.061 0.000 1.215 47 Q HN 0.660 nan 8.270 nan 0.000 0.478 48 F N 0.770 120.766 119.950 0.077 0.000 2.429 48 F HA 0.246 4.773 4.527 0.000 0.000 0.348 48 F C 0.982 176.813 175.800 0.051 0.000 1.109 48 F CA 0.114 58.149 58.000 0.057 0.000 1.232 48 F CB 1.057 40.077 39.000 0.033 0.000 1.157 48 F HN 0.494 nan 8.300 nan 0.000 0.564 49 T N -1.653 113.038 114.554 0.229 0.000 2.696 49 T HA 0.315 4.665 4.350 -0.000 0.000 0.291 49 T C 0.640 175.369 174.700 0.048 0.000 1.095 49 T CA -0.764 61.410 62.100 0.123 0.000 1.026 49 T CB 1.428 70.368 68.868 0.119 0.000 1.390 49 T HN 0.298 nan 8.240 nan 0.000 0.513 50 E N 0.328 120.500 120.200 -0.047 0.000 2.130 50 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 50 E C 1.615 177.942 176.600 -0.454 0.000 0.998 50 E CA 1.816 58.062 56.400 -0.257 0.000 0.806 50 E CB -0.484 29.014 29.700 -0.336 0.000 0.738 50 E HN 0.793 nan 8.360 nan 0.000 0.459 51 H N -1.811 117.253 119.070 -0.010 0.000 2.595 51 H HA 0.223 4.779 4.556 0.000 0.000 0.265 51 H C -0.099 175.232 175.328 0.005 0.000 0.953 51 H CA 0.704 56.706 56.048 -0.075 0.000 1.197 51 H CB 0.722 30.340 29.762 -0.239 0.000 1.438 51 H HN -0.151 nan 8.280 nan 0.000 0.531 52 T N -0.021 114.654 114.554 0.201 0.000 2.815 52 T HA 0.258 4.608 4.350 -0.000 0.000 0.289 52 T C 0.491 175.400 174.700 0.347 0.000 1.000 52 T CA -0.435 61.864 62.100 0.332 0.000 0.958 52 T CB 1.427 70.511 68.868 0.361 0.000 0.944 52 T HN 0.303 nan 8.240 nan 0.000 0.442 53 S N 0.858 116.747 115.700 0.315 0.000 2.666 53 S HA 0.647 5.117 4.470 -0.000 0.000 0.239 53 S C 0.406 175.155 174.600 0.247 0.000 1.031 53 S CA -0.378 57.965 58.200 0.238 0.000 1.015 53 S CB 0.540 63.783 63.200 0.071 0.000 0.981 53 S HN 0.868 nan 8.310 nan 0.000 0.547 54 A N 0.928 123.974 122.820 0.376 0.000 2.549 54 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 54 A C -1.391 176.363 177.584 0.284 0.000 1.061 54 A CA -0.707 51.551 52.037 0.369 0.000 0.690 54 A CB 1.134 20.258 19.000 0.206 0.000 1.287 54 A HN 0.382 nan 8.150 nan 0.000 0.402 55 I N 1.292 121.996 120.570 0.223 0.000 2.533 55 I HA 0.432 4.601 4.170 -0.000 0.000 0.290 55 I C -0.230 175.886 176.117 -0.002 0.000 1.056 55 I CA -0.440 60.876 61.300 0.027 0.000 1.057 55 I CB 2.272 40.217 38.000 -0.091 0.000 1.240 55 I HN 0.678 nan 8.210 nan 0.000 0.423 56 K N 5.401 125.745 120.400 -0.094 0.000 2.221 56 K HA 0.756 5.076 4.320 -0.000 0.000 0.258 56 K C -1.574 174.954 176.600 -0.121 0.000 0.944 56 K CA -0.568 55.660 56.287 -0.099 0.000 0.823 56 K CB 2.107 34.508 32.500 -0.165 0.000 1.113 56 K HN 0.380 nan 8.250 nan 0.000 0.431 57 V N 4.160 124.031 119.914 -0.072 0.000 2.487 57 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 57 V C -0.645 175.418 176.094 -0.053 0.000 1.028 57 V CA -0.852 61.408 62.300 -0.067 0.000 0.860 57 V CB 1.509 33.306 31.823 -0.042 0.000 0.991 57 V HN 0.755 nan 8.190 nan 0.000 0.427 58 R N 3.081 123.544 120.500 -0.061 0.000 2.439 58 R HA 0.731 5.071 4.340 -0.000 0.000 0.310 58 R C -0.146 176.133 176.300 -0.034 0.000 0.955 58 R CA 0.534 56.609 56.100 -0.041 0.000 0.853 58 R CB 1.615 31.888 30.300 -0.045 0.000 1.171 58 R HN 1.224 nan 8.270 nan 0.000 0.449 59 G N 2.164 110.951 108.800 -0.021 0.000 2.484 59 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.685 59 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.685 59 G C -1.330 173.561 174.900 -0.015 0.000 1.294 59 G CA -0.918 44.171 45.100 -0.018 0.000 0.879 59 G HN 0.654 nan 8.290 nan 0.000 0.646 60 E N 0.069 120.262 120.200 -0.011 0.000 2.351 60 E HA 0.510 4.859 4.350 -0.000 0.000 0.266 60 E C 0.456 177.051 176.600 -0.009 0.000 1.031 60 E CA 0.586 56.981 56.400 -0.007 0.000 0.911 60 E CB 0.409 30.106 29.700 -0.005 0.000 0.986 60 E HN 1.438 nan 8.360 nan 0.000 0.446 61 A N 4.074 126.890 122.820 -0.006 0.000 2.610 61 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 61 A C -1.913 175.670 177.584 -0.001 0.000 1.086 61 A CA -0.819 51.214 52.037 -0.007 0.000 0.677 61 A CB 1.249 20.242 19.000 -0.012 0.000 1.278 61 A HN 0.515 nan 8.150 nan 0.000 0.414 62 L N 1.020 122.243 121.223 0.000 0.000 2.307 62 L HA 0.808 5.148 4.340 -0.000 0.000 0.284 62 L C -1.152 175.722 176.870 0.007 0.000 1.023 62 L CA -0.261 54.583 54.840 0.006 0.000 0.810 62 L CB 0.832 42.895 42.059 0.007 0.000 1.231 62 L HN 0.539 nan 8.230 nan 0.000 0.423 63 I N 4.475 125.051 120.570 0.011 0.000 2.433 63 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 63 I C -0.514 175.613 176.117 0.017 0.000 1.001 63 I CA -0.498 60.809 61.300 0.011 0.000 1.119 63 I CB 1.821 39.826 38.000 0.008 0.000 1.289 63 I HN 0.592 nan 8.210 nan 0.000 0.438 64 Q N 4.382 124.195 119.800 0.022 0.000 2.316 64 Q HA 0.605 4.945 4.340 -0.000 0.000 0.264 64 Q C -0.432 175.563 176.000 -0.008 0.000 0.987 64 Q CA -0.651 55.164 55.803 0.020 0.000 0.852 64 Q CB 2.525 31.287 28.738 0.039 0.000 1.287 64 Q HN 0.782 nan 8.270 nan 0.000 0.448 65 T N -2.454 112.071 114.554 -0.047 0.000 2.716 65 T HA 0.598 4.947 4.350 -0.000 0.000 0.286 65 T C 0.794 175.387 174.700 -0.178 0.000 1.052 65 T CA -0.209 61.797 62.100 -0.156 0.000 1.024 65 T CB 0.871 69.609 68.868 -0.217 0.000 1.349 65 T HN 0.464 nan 8.240 nan 0.000 0.525 66 A N -0.273 122.353 122.820 -0.325 0.000 2.084 66 A HA -0.024 4.296 4.320 -0.000 0.000 0.221 66 A C 1.378 178.974 177.584 0.020 0.000 1.161 66 A CA 1.432 53.333 52.037 -0.226 0.000 0.653 66 A CB -1.189 17.619 19.000 -0.320 0.000 0.802 66 A HN 0.799 nan 8.150 nan 0.000 0.457 67 Y N -0.959 119.324 120.300 -0.029 0.000 2.468 67 Y HA 0.437 4.987 4.550 -0.000 0.000 0.268 67 Y C 1.535 177.430 175.900 -0.008 0.000 1.177 67 Y CA -0.354 57.736 58.100 -0.015 0.000 1.265 67 Y CB -0.797 37.659 38.460 -0.008 0.000 1.103 67 Y HN 0.499 nan 8.280 nan 0.000 0.522 68 G N 0.323 109.193 108.800 0.116 0.000 2.384 68 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.204 68 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.204 68 G C -0.906 174.026 174.900 0.054 0.000 1.237 68 G CA -0.998 44.145 45.100 0.072 0.000 1.060 68 G HN 0.099 nan 8.290 nan 0.000 0.514 69 E N -0.693 119.535 120.200 0.046 0.000 2.212 69 E HA 0.700 5.050 4.350 -0.000 0.000 0.270 69 E C -0.376 176.247 176.600 0.037 0.000 0.956 69 E CA -0.759 55.662 56.400 0.036 0.000 0.825 69 E CB 2.014 31.730 29.700 0.027 0.000 1.167 69 E HN 0.586 nan 8.360 nan 0.000 0.400 70 M N 1.567 121.185 119.600 0.031 0.000 2.421 70 M HA 0.298 4.778 4.480 -0.000 0.000 0.287 70 M C -1.976 174.336 176.300 0.020 0.000 1.183 70 M CA -0.362 54.956 55.300 0.030 0.000 0.916 70 M CB 1.994 34.617 32.600 0.038 0.000 1.701 70 M HN 0.184 nan 8.290 nan 0.000 0.470 71 K N 2.259 122.670 120.400 0.017 0.000 2.213 71 K HA 0.618 4.938 4.320 -0.000 0.000 0.270 71 K C -0.725 175.881 176.600 0.010 0.000 1.002 71 K CA -0.552 55.742 56.287 0.012 0.000 0.868 71 K CB 1.262 33.769 32.500 0.010 0.000 1.093 71 K HN 0.821 nan 8.250 nan 0.000 0.454 72 S N 2.284 117.988 115.700 0.006 0.000 2.586 72 S HA 0.286 4.756 4.470 -0.000 0.000 0.274 72 S C 0.022 174.623 174.600 0.002 0.000 1.281 72 S CA -0.991 57.211 58.200 0.003 0.000 1.035 72 S CB 1.458 64.657 63.200 -0.003 0.000 0.962 72 S HN 0.362 nan 8.310 nan 0.000 0.512 73 E N 1.266 121.467 120.200 0.002 0.000 2.314 73 E HA 0.285 4.635 4.350 -0.000 0.000 0.262 73 E C -0.162 176.437 176.600 -0.001 0.000 1.093 73 E CA -0.641 55.760 56.400 0.002 0.000 0.908 73 E CB 0.592 30.295 29.700 0.004 0.000 1.091 73 E HN 0.602 nan 8.360 nan 0.000 0.425 74 K N 1.495 121.894 120.400 -0.001 0.000 2.527 74 K HA -0.058 4.261 4.320 -0.000 0.000 0.278 74 K C 0.755 177.354 176.600 -0.002 0.000 0.981 74 K CA 0.424 56.709 56.287 -0.002 0.000 1.009 74 K CB 0.326 32.825 32.500 -0.001 0.000 0.895 74 K HN 0.431 nan 8.250 nan 0.000 0.493 75 K N 0.000 120.397 120.400 -0.004 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K CA 0.000 56.285 56.287 -0.004 0.000 0.000 75 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000