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_D 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 0.004 0.000 1.274 6 A CA 0.000 52.039 52.037 0.004 0.000 0.836 6 A CB 0.000 19.002 19.000 0.004 0.000 0.831 7 T N -1.141 113.415 114.554 0.004 0.000 3.035 7 T HA -0.011 4.339 4.350 0.000 0.000 0.259 7 T C 1.409 176.113 174.700 0.006 0.000 1.078 7 T CA 1.934 64.037 62.100 0.004 0.000 1.132 7 T CB -0.368 68.503 68.868 0.004 0.000 0.900 7 T HN 0.659 nan 8.240 nan 0.000 0.480 8 E N 0.628 120.832 120.200 0.005 0.000 2.095 8 E HA -0.232 4.118 4.350 0.000 0.000 0.212 8 E C 1.690 178.295 176.600 0.008 0.000 1.044 8 E CA 2.225 58.629 56.400 0.006 0.000 0.857 8 E CB -0.628 29.075 29.700 0.006 0.000 0.764 8 E HN 0.567 nan 8.360 nan 0.000 0.462 9 T N 0.754 115.312 114.554 0.008 0.000 2.261 9 T HA -0.294 4.056 4.350 0.000 0.000 0.201 9 T C 1.778 176.484 174.700 0.010 0.000 1.646 9 T CA 2.006 64.111 62.100 0.009 0.000 1.326 9 T CB -1.050 67.822 68.868 0.007 0.000 0.876 9 T HN 0.525 nan 8.240 nan 0.000 0.378 10 A N 0.875 123.700 122.820 0.009 0.000 2.039 10 A HA -0.330 3.990 4.320 0.000 0.000 0.228 10 A C 2.420 180.011 177.584 0.012 0.000 1.379 10 A CA 3.137 55.180 52.037 0.010 0.000 0.704 10 A CB -1.953 17.051 19.000 0.008 0.000 0.831 10 A HN 0.681 nan 8.150 nan 0.000 0.514 11 T N -1.355 113.206 114.554 0.012 0.000 2.639 11 T HA -0.139 4.211 4.350 0.000 0.000 0.261 11 T C 1.962 176.672 174.700 0.018 0.000 1.053 11 T CA 1.273 63.380 62.100 0.013 0.000 1.158 11 T CB -0.259 68.615 68.868 0.011 0.000 0.863 11 T HN 0.572 nan 8.240 nan 0.000 0.413 12 R N 0.835 121.345 120.500 0.018 0.000 2.179 12 R HA -0.227 4.113 4.340 0.000 0.000 0.238 12 R C 2.095 178.415 176.300 0.032 0.000 1.119 12 R CA 2.487 58.601 56.100 0.023 0.000 0.915 12 R CB -0.725 29.587 30.300 0.022 0.000 0.870 12 R HN 0.324 nan 8.270 nan 0.000 0.432 13 D N -0.595 119.823 120.400 0.030 0.000 2.311 13 D HA -0.234 4.406 4.640 0.000 0.000 0.204 13 D C 1.800 178.123 176.300 0.039 0.000 1.000 13 D CA 1.479 55.498 54.000 0.033 0.000 0.910 13 D CB -0.031 40.781 40.800 0.020 0.000 0.900 13 D HN 0.413 nan 8.370 nan 0.000 0.463 14 Q N -0.712 119.109 119.800 0.034 0.000 2.200 14 Q HA 0.079 4.419 4.340 0.000 0.000 0.197 14 Q C 2.097 178.124 176.000 0.045 0.000 0.953 14 Q CA 0.119 55.943 55.803 0.035 0.000 0.851 14 Q CB 0.134 28.886 28.738 0.024 0.000 0.938 14 Q HN 0.250 nan 8.270 nan 0.000 0.488 15 L N 0.277 121.523 121.223 0.037 0.000 2.046 15 L HA -0.106 4.234 4.340 0.000 0.000 0.208 15 L C 1.702 178.603 176.870 0.052 0.000 1.077 15 L CA 1.241 56.101 54.840 0.033 0.000 0.747 15 L CB -0.377 41.693 42.059 0.019 0.000 0.896 15 L HN 0.168 nan 8.230 nan 0.000 0.432 16 T N -0.383 114.215 114.554 0.073 0.000 3.584 16 T HA -0.064 4.286 4.350 0.000 0.000 0.252 16 T C 1.399 176.242 174.700 0.239 0.000 1.103 16 T CA 0.720 62.897 62.100 0.129 0.000 0.977 16 T CB -0.161 68.783 68.868 0.126 0.000 1.044 16 T HN 0.298 nan 8.240 nan 0.000 0.589 17 K N 0.067 120.572 120.400 0.176 0.000 2.603 17 K HA 0.159 4.479 4.320 0.000 0.000 0.205 17 K C 1.623 178.313 176.600 0.150 0.000 1.500 17 K CA 0.057 56.461 56.287 0.195 0.000 1.059 17 K CB 0.411 32.971 32.500 0.099 0.000 1.416 17 K HN -0.006 nan 8.250 nan 0.000 0.562 18 E N 0.775 121.027 120.200 0.087 0.000 2.347 18 E HA 0.054 4.404 4.350 0.000 0.000 0.196 18 E C 1.346 177.967 176.600 0.034 0.000 1.008 18 E CA 1.014 57.445 56.400 0.052 0.000 0.852 18 E CB 0.251 29.968 29.700 0.029 0.000 0.783 18 E HN 0.421 nan 8.360 nan 0.000 0.505 19 A N 0.007 122.840 122.820 0.020 0.000 1.840 19 A HA -0.070 4.250 4.320 0.000 0.000 0.214 19 A C 1.314 178.834 177.584 -0.107 0.000 1.198 19 A CA 0.667 52.652 52.037 -0.086 0.000 0.608 19 A CB -0.755 18.132 19.000 -0.187 0.000 0.839 19 A HN 0.311 nan 8.150 nan 0.000 0.443 20 F N 0.456 120.406 119.950 -0.000 0.000 2.653 20 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 20 F C 1.913 177.713 175.800 -0.000 0.000 1.362 20 F CA 0.986 58.986 58.000 -0.000 0.000 1.460 20 F CB -0.293 38.707 39.000 -0.000 0.000 1.108 20 F HN 0.319 nan 8.300 nan 0.000 0.545 21 Q N -0.815 119.043 119.800 0.096 0.000 2.532 21 Q HA 0.164 4.504 4.340 0.000 0.000 0.247 21 Q C 0.232 176.251 176.000 0.032 0.000 0.872 21 Q CA 0.295 56.139 55.803 0.068 0.000 0.963 21 Q CB 0.425 29.193 28.738 0.049 0.000 1.159 21 Q HN 0.085 nan 8.270 nan 0.000 0.598 22 N N 1.955 120.656 118.700 0.001 0.000 2.469 22 N HA 0.126 4.866 4.740 0.000 0.000 0.239 22 N C -2.269 173.223 175.510 -0.030 0.000 1.053 22 N CA -1.026 52.016 53.050 -0.014 0.000 0.937 22 N CB 1.181 39.654 38.487 -0.024 0.000 1.163 22 N HN 0.003 nan 8.380 nan 0.000 0.509 23 P HA -0.263 nan 4.420 nan 0.000 0.224 23 P C 0.505 177.782 177.300 -0.040 0.000 1.153 23 P CA 1.658 64.751 63.100 -0.012 0.000 0.947 23 P CB 0.283 31.983 31.700 -0.000 0.000 0.790 24 D N -1.227 119.149 120.400 -0.040 0.000 2.204 24 D HA -0.247 4.393 4.640 0.000 0.000 0.189 24 D C 1.687 177.940 176.300 -0.079 0.000 1.006 24 D CA 1.653 55.624 54.000 -0.048 0.000 0.855 24 D CB -0.998 39.777 40.800 -0.042 0.000 0.946 24 D HN 0.223 nan 8.370 nan 0.000 0.448 25 N N 0.527 119.158 118.700 -0.115 0.000 2.111 25 N HA -0.186 4.554 4.740 0.000 0.000 0.197 25 N C 0.581 175.965 175.510 -0.210 0.000 1.011 25 N CA 0.785 53.728 53.050 -0.178 0.000 0.880 25 N CB -0.370 37.959 38.487 -0.264 0.000 1.031 25 N HN 0.450 nan 8.380 nan 0.000 0.444 26 Q N 1.217 120.898 119.800 -0.198 0.000 2.311 26 Q HA 0.105 4.445 4.340 0.000 0.000 0.272 26 Q C -0.161 175.808 176.000 -0.051 0.000 1.012 26 Q CA 0.297 56.020 55.803 -0.134 0.000 0.891 26 Q CB 0.727 29.442 28.738 -0.038 0.000 1.201 26 Q HN 0.135 nan 8.270 nan 0.000 0.391 27 K N 1.139 121.526 120.400 -0.020 0.000 2.219 27 K HA 0.279 4.599 4.320 0.000 0.000 0.258 27 K C -0.747 175.863 176.600 0.017 0.000 1.008 27 K CA -0.373 55.913 56.287 -0.001 0.000 0.928 27 K CB 0.944 33.451 32.500 0.012 0.000 0.983 27 K HN 0.322 nan 8.250 nan 0.000 0.484 28 V N 2.207 122.128 119.914 0.012 0.000 2.667 28 V HA 0.305 4.425 4.120 0.000 0.000 0.308 28 V C -0.415 175.689 176.094 0.018 0.000 1.048 28 V CA -0.989 61.322 62.300 0.017 0.000 0.928 28 V CB 1.812 33.641 31.823 0.010 0.000 1.004 28 V HN 0.726 nan 8.190 nan 0.000 0.444 29 N N 1.873 120.585 118.700 0.020 0.000 2.328 29 N HA 0.639 5.379 4.740 0.000 0.000 0.299 29 N C -1.339 174.179 175.510 0.013 0.000 1.179 29 N CA -0.614 52.447 53.050 0.017 0.000 0.793 29 N CB 1.876 40.375 38.487 0.021 0.000 1.366 29 N HN 0.418 nan 8.380 nan 0.000 0.493 30 I N 1.750 122.326 120.570 0.011 0.000 2.362 30 I HA 0.217 4.387 4.170 0.000 0.000 0.289 30 I C 0.315 176.437 176.117 0.008 0.000 0.994 30 I CA -0.844 60.462 61.300 0.009 0.000 1.158 30 I CB 0.790 38.794 38.000 0.007 0.000 1.315 30 I HN 0.571 nan 8.210 nan 0.000 0.451 31 D N 6.742 127.146 120.400 0.007 0.000 2.289 31 D HA -0.013 4.627 4.640 0.000 0.000 0.266 31 D C 0.603 176.906 176.300 0.005 0.000 1.243 31 D CA -0.199 53.804 54.000 0.006 0.000 1.019 31 D CB 0.384 41.188 40.800 0.006 0.000 1.126 31 D HN 0.441 nan 8.370 nan 0.000 0.541 32 E N -0.096 120.106 120.200 0.004 0.000 2.357 32 E HA 0.092 4.442 4.350 0.000 0.000 0.194 32 E C 0.436 177.038 176.600 0.003 0.000 1.177 32 E CA -0.017 56.385 56.400 0.004 0.000 0.998 32 E CB -1.163 28.539 29.700 0.003 0.000 1.106 32 E HN 0.562 nan 8.360 nan 0.000 0.470 33 L N -5.227 115.999 121.223 0.004 0.000 2.462 33 L HA 0.431 4.771 4.340 0.000 0.000 0.289 33 L C 0.466 177.338 176.870 0.003 0.000 1.351 33 L CA -0.269 54.573 54.840 0.003 0.000 0.643 33 L CB 0.007 42.068 42.059 0.003 0.000 0.950 33 L HN 0.031 nan 8.230 nan 0.000 0.516 34 G N 0.290 109.092 108.800 0.004 0.000 2.200 34 G HA2 -0.355 3.605 3.960 0.000 0.000 0.267 34 G HA3 -0.355 3.605 3.960 0.000 0.000 0.267 34 G C 0.192 175.094 174.900 0.004 0.000 0.993 34 G CA 1.083 46.185 45.100 0.004 0.000 0.701 34 G HN 0.742 nan 8.290 nan 0.000 0.524 35 N N 0.059 118.761 118.700 0.005 0.000 2.493 35 N HA 0.607 5.347 4.740 0.000 0.000 0.275 35 N C 0.383 175.897 175.510 0.007 0.000 1.186 35 N CA -0.068 52.985 53.050 0.006 0.000 0.978 35 N CB 0.702 39.192 38.487 0.006 0.000 1.184 35 N HN 0.406 nan 8.380 nan 0.000 0.487 36 A N 1.510 124.334 122.820 0.008 0.000 2.306 36 A HA 0.683 5.003 4.320 0.000 0.000 0.314 36 A C -0.378 177.213 177.584 0.013 0.000 1.164 36 A CA -0.416 51.627 52.037 0.010 0.000 0.822 36 A CB 0.050 19.056 19.000 0.009 0.000 1.130 36 A HN 0.697 nan 8.150 nan 0.000 0.496 37 I N -1.052 119.528 120.570 0.016 0.000 2.918 37 I HA 0.581 4.751 4.170 0.000 0.000 0.301 37 I C -2.884 173.250 176.117 0.029 0.000 1.312 37 I CA -2.648 58.664 61.300 0.020 0.000 1.007 37 I CB 2.683 40.693 38.000 0.017 0.000 1.281 37 I HN 0.342 nan 8.210 nan 0.000 0.440 38 P HA 0.040 nan 4.420 nan 0.000 0.269 38 P C 0.775 178.111 177.300 0.059 0.000 1.263 38 P CA 0.098 63.233 63.100 0.059 0.000 0.813 38 P CB 1.187 32.928 31.700 0.069 0.000 0.868 39 S N 3.492 119.229 115.700 0.061 0.000 2.365 39 S HA -0.118 4.352 4.470 0.000 0.000 0.225 39 S C 1.481 176.122 174.600 0.068 0.000 1.039 39 S CA 1.373 59.606 58.200 0.055 0.000 1.033 39 S CB -1.400 61.831 63.200 0.051 0.000 0.887 39 S HN 0.699 nan 8.310 nan 0.000 0.447 40 G N -0.314 108.558 108.800 0.119 0.000 2.186 40 G HA2 0.084 4.044 3.960 0.000 0.000 0.130 40 G HA3 0.084 4.044 3.960 0.000 0.000 0.130 40 G C -0.319 174.698 174.900 0.196 0.000 1.031 40 G CA -0.291 44.884 45.100 0.124 0.000 0.697 40 G HN 1.031 nan 8.290 nan 0.000 0.494 41 V N -0.080 119.992 119.914 0.263 0.000 3.178 41 V HA 0.687 4.807 4.120 0.000 0.000 0.302 41 V C 0.027 176.185 176.094 0.107 0.000 1.262 41 V CA -1.077 61.361 62.300 0.231 0.000 1.030 41 V CB 2.305 34.193 31.823 0.107 0.000 1.074 41 V HN 0.318 nan 8.190 nan 0.000 0.438 42 L N 1.349 122.574 121.223 0.003 0.000 2.334 42 L HA 0.566 4.906 4.340 0.000 0.000 0.272 42 L C 0.215 177.036 176.870 -0.081 0.000 1.020 42 L CA -0.895 53.839 54.840 -0.175 0.000 0.812 42 L CB 1.517 43.403 42.059 -0.287 0.000 1.264 42 L HN 0.555 nan 8.230 nan 0.000 0.439 43 K N 0.913 121.257 120.400 -0.094 0.000 2.485 43 K HA -0.053 4.267 4.320 0.000 0.000 0.277 43 K C 0.158 176.734 176.600 -0.040 0.000 0.990 43 K CA -0.274 55.980 56.287 -0.055 0.000 0.994 43 K CB 0.590 33.055 32.500 -0.057 0.000 0.906 43 K HN 0.474 nan 8.250 nan 0.000 0.488 44 D N 1.920 122.307 120.400 -0.023 0.000 2.228 44 D HA -0.204 4.436 4.640 0.000 0.000 0.203 44 D C 1.381 177.670 176.300 -0.018 0.000 0.988 44 D CA 1.457 55.448 54.000 -0.015 0.000 0.864 44 D CB -0.014 40.781 40.800 -0.009 0.000 0.928 44 D HN 0.638 nan 8.370 nan 0.000 0.469 45 D N 0.141 120.526 120.400 -0.024 0.000 2.213 45 D HA -0.076 4.564 4.640 0.000 0.000 0.205 45 D C 1.990 178.273 176.300 -0.028 0.000 0.961 45 D CA 0.311 54.298 54.000 -0.023 0.000 0.853 45 D CB -0.398 40.388 40.800 -0.023 0.000 0.967 45 D HN 0.119 nan 8.370 nan 0.000 0.496 46 V N 1.406 121.295 119.914 -0.042 0.000 2.221 46 V HA -0.210 3.910 4.120 0.000 0.000 0.240 46 V C 2.919 178.990 176.094 -0.039 0.000 1.041 46 V CA 1.475 63.743 62.300 -0.052 0.000 0.991 46 V CB -0.659 31.109 31.823 -0.091 0.000 0.634 46 V HN 0.066 nan 8.190 nan 0.000 0.450 47 V N 0.657 120.548 119.914 -0.038 0.000 2.794 47 V HA -0.273 3.847 4.120 0.000 0.000 0.260 47 V C 2.491 178.582 176.094 -0.006 0.000 1.103 47 V CA 1.799 64.091 62.300 -0.014 0.000 1.125 47 V CB -1.520 30.304 31.823 0.002 0.000 0.702 47 V HN 0.566 nan 8.190 nan 0.000 0.494 48 A N 0.638 123.452 122.820 -0.011 0.000 1.898 48 A HA -0.173 4.147 4.320 0.000 0.000 0.214 48 A C 2.116 179.696 177.584 -0.006 0.000 1.183 48 A CA 1.758 53.791 52.037 -0.006 0.000 0.622 48 A CB -0.593 18.402 19.000 -0.008 0.000 0.824 48 A HN 0.592 nan 8.150 nan 0.000 0.444 49 N N -0.269 118.424 118.700 -0.011 0.000 2.135 49 N HA -0.103 4.637 4.740 0.000 0.000 0.186 49 N C 1.371 176.876 175.510 -0.007 0.000 1.027 49 N CA 1.449 54.493 53.050 -0.010 0.000 0.849 49 N CB -0.326 38.152 38.487 -0.014 0.000 1.002 49 N HN 0.230 nan 8.380 nan 0.000 0.425 50 I N 1.146 121.712 120.570 -0.008 0.000 2.194 50 I HA -0.211 3.959 4.170 0.000 0.000 0.246 50 I C 2.288 178.408 176.117 0.004 0.000 1.093 50 I CA 1.249 62.547 61.300 -0.002 0.000 1.355 50 I CB -0.756 37.244 38.000 -0.001 0.000 1.046 50 I HN 0.309 nan 8.210 nan 0.000 0.413 51 E N 0.581 120.783 120.200 0.004 0.000 2.077 51 E HA -0.275 4.075 4.350 0.000 0.000 0.193 51 E C 2.190 178.792 176.600 0.004 0.000 0.989 51 E CA 1.714 58.118 56.400 0.006 0.000 0.800 51 E CB -0.296 29.408 29.700 0.006 0.000 0.746 51 E HN 0.552 nan 8.360 nan 0.000 0.452 52 E N -0.273 119.928 120.200 0.001 0.000 2.110 52 E HA -0.264 4.086 4.350 0.000 0.000 0.193 52 E C 1.974 178.575 176.600 0.001 0.000 0.988 52 E CA 1.053 57.454 56.400 0.001 0.000 0.804 52 E CB -0.017 29.683 29.700 -0.001 0.000 0.745 52 E HN 0.372 nan 8.360 nan 0.000 0.458 53 Q N 0.122 119.923 119.800 0.001 0.000 1.809 53 Q HA -0.109 4.231 4.340 0.000 0.000 0.269 53 Q C 2.253 178.255 176.000 0.003 0.000 0.984 53 Q CA 1.352 57.156 55.803 0.002 0.000 0.885 53 Q CB -0.352 28.386 28.738 0.001 0.000 0.933 53 Q HN 0.371 nan 8.270 nan 0.000 0.422 54 A N 0.934 123.757 122.820 0.006 0.000 2.104 54 A HA -0.314 4.006 4.320 0.000 0.000 0.223 54 A C 1.890 179.477 177.584 0.006 0.000 1.164 54 A CA 2.046 54.087 52.037 0.007 0.000 0.659 54 A CB -0.566 18.440 19.000 0.010 0.000 0.808 54 A HN 0.327 nan 8.150 nan 0.000 0.465 55 K N -0.689 119.714 120.400 0.005 0.000 2.044 55 K HA 0.092 4.412 4.320 0.000 0.000 0.204 55 K C 1.958 178.560 176.600 0.003 0.000 1.049 55 K CA 0.946 57.236 56.287 0.004 0.000 0.945 55 K CB -0.269 32.233 32.500 0.004 0.000 0.724 55 K HN 0.362 nan 8.250 nan 0.000 0.440 56 A N 0.339 123.161 122.820 0.003 0.000 2.239 56 A HA 0.085 4.405 4.320 0.000 0.000 0.209 56 A C 1.665 179.251 177.584 0.002 0.000 1.171 56 A CA 1.141 53.179 52.037 0.002 0.000 0.768 56 A CB -0.337 18.664 19.000 0.001 0.000 0.790 56 A HN 0.393 nan 8.150 nan 0.000 0.478 57 A N -1.265 121.557 122.820 0.003 0.000 2.337 57 A HA 0.491 4.811 4.320 0.000 0.000 0.227 57 A C 1.545 179.132 177.584 0.003 0.000 1.259 57 A CA 0.817 52.856 52.037 0.003 0.000 0.870 57 A CB -0.377 18.626 19.000 0.004 0.000 0.927 57 A HN 0.600 nan 8.150 nan 0.000 0.497 58 G N -1.011 107.791 108.800 0.003 0.000 2.709 58 G HA2 0.146 4.106 3.960 0.000 0.000 0.197 58 G HA3 0.146 4.106 3.960 0.000 0.000 0.197 58 G C 0.921 175.822 174.900 0.002 0.000 1.111 58 G CA 0.433 45.535 45.100 0.003 0.000 0.716 58 G HN 0.346 nan 8.290 nan 0.000 0.754 59 E N 1.198 121.399 120.200 0.002 0.000 2.416 59 E HA 0.095 4.445 4.350 0.000 0.000 0.189 59 E C 1.723 178.324 176.600 0.002 0.000 1.091 59 E CA 0.747 57.148 56.400 0.002 0.000 0.889 59 E CB 0.190 29.891 29.700 0.002 0.000 1.015 59 E HN 0.649 nan 8.360 nan 0.000 0.479 60 E N -2.245 117.956 120.200 0.002 0.000 2.414 60 E HA 0.257 4.607 4.350 0.000 0.000 0.208 60 E C 1.585 178.186 176.600 0.002 0.000 0.820 60 E CA 0.604 57.005 56.400 0.002 0.000 1.143 60 E CB -0.515 29.186 29.700 0.002 0.000 1.150 60 E HN 0.072 nan 8.360 nan 0.000 0.540 61 A N 1.096 123.918 122.820 0.002 0.000 1.997 61 A HA 0.156 4.476 4.320 0.000 0.000 0.212 61 A C 2.112 179.697 177.584 0.002 0.000 1.178 61 A CA 1.014 53.052 52.037 0.002 0.000 0.698 61 A CB -0.326 18.675 19.000 0.002 0.000 0.842 61 A HN 0.135 nan 8.150 nan 0.000 0.458 62 K N -0.368 120.034 120.400 0.002 0.000 2.097 62 K HA -0.099 4.221 4.320 0.000 0.000 0.205 62 K C 1.119 177.720 176.600 0.001 0.000 1.050 62 K CA 1.180 57.468 56.287 0.002 0.000 0.938 62 K CB -0.004 32.497 32.500 0.002 0.000 0.718 62 K HN 0.299 nan 8.250 nan 0.000 0.442 63 Q N 0.033 119.834 119.800 0.001 0.000 2.282 63 Q HA -0.038 4.302 4.340 0.000 0.000 0.205 63 Q C 1.049 177.050 176.000 0.001 0.000 0.915 63 Q CA 0.450 56.254 55.803 0.001 0.000 0.949 63 Q CB 1.150 29.889 28.738 0.001 0.000 1.035 63 Q HN 0.478 nan 8.270 nan 0.000 0.484 64 Q N -0.861 118.939 119.800 0.001 0.000 2.570 64 Q HA 0.136 4.476 4.340 0.000 0.000 0.222 64 Q C 1.486 177.486 176.000 0.001 0.000 0.769 64 Q CA 0.813 56.617 55.803 0.001 0.000 0.934 64 Q CB 0.012 28.751 28.738 0.001 0.000 1.309 64 Q HN 0.131 nan 8.270 nan 0.000 0.565 65 A N 2.392 125.213 122.820 0.001 0.000 1.986 65 A HA -0.130 4.190 4.320 0.000 0.000 0.220 65 A C 1.837 179.422 177.584 0.001 0.000 1.171 65 A CA 1.472 53.509 52.037 0.001 0.000 0.640 65 A CB -1.206 17.795 19.000 0.001 0.000 0.811 65 A HN 0.606 nan 8.150 nan 0.000 0.451 66 I N -2.547 118.023 120.570 0.001 0.000 3.443 66 I HA 0.125 4.295 4.170 0.000 0.000 0.312 66 I C -0.266 175.851 176.117 0.001 0.000 1.155 66 I CA 0.317 61.617 61.300 0.001 0.000 1.210 66 I CB -0.509 37.492 38.000 0.001 0.000 0.999 66 I HN -0.050 nan 8.210 nan 0.000 0.537 67 E N 2.512 122.712 120.200 0.001 0.000 2.373 67 E HA 0.270 4.620 4.350 0.000 0.000 0.233 67 E C -0.421 176.180 176.600 0.001 0.000 1.035 67 E CA -0.361 56.040 56.400 0.001 0.000 0.930 67 E CB -0.002 29.698 29.700 0.001 0.000 1.278 67 E HN 0.521 nan 8.360 nan 0.000 0.452 68 N N 0.000 118.700 118.700 0.001 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 0.001 0.000 0.885 68 N CB 0.000 38.487 38.487 0.001 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667