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 1zlm_1_A DATA FIRST_RESID 12 DATA SEQUENCE GQVKVFRALY TFEPRTPDEL YFEEGDIIYI TDMSDTNWWK GTSKGRTGLI DATA SEQUENCE PSNYVAEQ 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.897 174.900 -0.005 0.000 0.946 12 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 13 Q N 0.741 120.537 119.800 -0.007 0.000 2.373 13 Q HA 0.532 4.872 4.340 -0.000 0.000 0.255 13 Q C -0.566 175.437 176.000 0.005 0.000 0.980 13 Q CA 0.262 56.062 55.803 -0.006 0.000 0.882 13 Q CB 2.476 31.206 28.738 -0.015 0.000 1.249 13 Q HN 0.131 nan 8.270 nan 0.000 0.438 14 V N 2.306 122.232 119.914 0.019 0.000 2.686 14 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 14 V C -0.372 175.767 176.094 0.076 0.000 1.065 14 V CA -0.790 61.545 62.300 0.058 0.000 0.894 14 V CB 2.203 34.066 31.823 0.066 0.000 1.004 14 V HN 0.600 nan 8.190 nan 0.000 0.424 15 K N 2.692 123.162 120.400 0.116 0.000 2.259 15 K HA 0.820 5.140 4.320 -0.000 0.000 0.249 15 K C -1.449 175.273 176.600 0.203 0.000 0.942 15 K CA -0.815 55.546 56.287 0.123 0.000 0.816 15 K CB 2.745 35.346 32.500 0.167 0.000 1.155 15 K HN 0.426 nan 8.250 nan 0.000 0.428 16 V N 3.575 123.507 119.914 0.031 0.000 2.417 16 V HA 0.490 4.609 4.120 -0.000 0.000 0.291 16 V C -0.838 175.116 176.094 -0.234 0.000 1.024 16 V CA -0.701 61.590 62.300 -0.014 0.000 0.861 16 V CB 0.526 32.340 31.823 -0.016 0.000 0.985 16 V HN 0.591 nan 8.190 nan 0.000 0.436 17 F N 2.872 122.723 119.950 -0.165 0.000 2.611 17 F HA 0.721 5.248 4.527 -0.000 0.000 0.324 17 F C 0.210 175.887 175.800 -0.205 0.000 1.061 17 F CA -0.845 57.073 58.000 -0.136 0.000 0.954 17 F CB 2.164 41.118 39.000 -0.076 0.000 1.301 17 F HN 0.298 nan 8.300 nan 0.000 0.482 18 R N 1.068 121.576 120.500 0.013 0.000 2.599 18 R HA 0.787 5.127 4.340 -0.000 0.000 0.295 18 R C -1.201 175.054 176.300 -0.075 0.000 0.963 18 R CA -0.855 55.203 56.100 -0.070 0.000 0.883 18 R CB 1.701 31.957 30.300 -0.074 0.000 1.171 18 R HN 0.793 nan 8.270 nan 0.000 0.450 19 A N 4.708 127.460 122.820 -0.115 0.000 2.454 19 A HA 0.191 4.511 4.320 -0.000 0.000 0.260 19 A C 0.920 178.475 177.584 -0.048 0.000 1.106 19 A CA -0.284 51.718 52.037 -0.058 0.000 0.780 19 A CB 0.229 19.289 19.000 0.100 0.000 1.044 19 A HN 0.909 nan 8.150 nan 0.000 0.498 20 L N 1.473 122.610 121.223 -0.144 0.000 2.240 20 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 20 L C -0.273 176.204 176.870 -0.654 0.000 1.106 20 L CA 0.932 55.479 54.840 -0.488 0.000 0.793 20 L CB -0.336 41.241 42.059 -0.804 0.000 0.927 20 L HN 0.781 nan 8.230 nan 0.000 0.446 21 Y N -2.487 117.863 120.300 0.083 0.000 2.597 21 Y HA 0.293 4.843 4.550 -0.000 0.000 0.340 21 Y C 0.267 176.302 175.900 0.227 0.000 1.097 21 Y CA -1.282 56.858 58.100 0.066 0.000 1.037 21 Y CB 0.999 39.372 38.460 -0.145 0.000 1.305 21 Y HN -0.372 nan 8.280 nan 0.000 0.463 22 T N 2.555 117.279 114.554 0.284 0.000 2.930 22 T HA 0.223 4.573 4.350 -0.000 0.000 0.306 22 T C -1.273 173.480 174.700 0.088 0.000 1.045 22 T CA 0.266 62.423 62.100 0.096 0.000 1.134 22 T CB 0.023 68.909 68.868 0.029 0.000 0.961 22 T HN 0.404 nan 8.240 nan 0.000 0.545 23 F N 2.367 121.975 119.950 -0.571 0.000 2.536 23 F HA 0.397 4.924 4.527 -0.000 0.000 0.322 23 F C -0.400 175.104 175.800 -0.493 0.000 1.144 23 F CA -1.139 56.468 58.000 -0.654 0.000 0.924 23 F CB 1.300 39.493 39.000 -1.346 0.000 1.181 23 F HN 0.511 nan 8.300 nan 0.000 0.438 24 E N 7.552 127.248 120.200 -0.840 0.000 2.130 24 E HA 0.291 4.641 4.350 -0.000 0.000 0.284 24 E C -2.379 173.591 176.600 -1.051 0.000 1.018 24 E CA -1.921 54.115 56.400 -0.606 0.000 0.817 24 E CB 0.799 30.345 29.700 -0.256 0.000 1.078 24 E HN 0.370 nan 8.360 nan 0.000 0.396 25 P HA -0.045 nan 4.420 nan 0.000 0.265 25 P C 0.030 177.165 177.300 -0.274 0.000 1.187 25 P CA 0.262 63.076 63.100 -0.477 0.000 0.766 25 P CB 0.659 32.292 31.700 -0.113 0.000 0.820 26 R N 0.379 120.808 120.500 -0.119 0.000 2.223 26 R HA 0.115 4.455 4.340 -0.000 0.000 0.198 26 R C 0.894 177.159 176.300 -0.059 0.000 0.984 26 R CA 0.797 56.858 56.100 -0.065 0.000 1.018 26 R CB -0.001 30.297 30.300 -0.004 0.000 0.945 26 R HN 0.612 nan 8.270 nan 0.000 0.479 27 T N -3.578 110.948 114.554 -0.047 0.000 2.843 27 T HA 0.296 4.646 4.350 -0.000 0.000 0.302 27 T C -2.531 172.158 174.700 -0.019 0.000 1.232 27 T CA -1.872 60.202 62.100 -0.045 0.000 1.009 27 T CB 2.315 71.143 68.868 -0.066 0.000 1.254 27 T HN -0.314 nan 8.240 nan 0.000 0.504 28 P HA 0.100 nan 4.420 nan 0.000 0.230 28 P C 0.628 177.943 177.300 0.024 0.000 1.158 28 P CA 0.624 63.726 63.100 0.003 0.000 0.769 28 P CB 0.009 31.707 31.700 -0.003 0.000 0.807 29 D N -0.404 120.003 120.400 0.013 0.000 2.347 29 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 29 D C 0.530 176.881 176.300 0.085 0.000 0.976 29 D CA 0.719 54.738 54.000 0.031 0.000 0.884 29 D CB 0.094 40.888 40.800 -0.009 0.000 0.915 29 D HN 0.368 nan 8.370 nan 0.000 0.526 30 E N 0.320 120.589 120.200 0.116 0.000 2.248 30 E HA 0.350 4.700 4.350 -0.000 0.000 0.272 30 E C -0.576 176.204 176.600 0.301 0.000 1.008 30 E CA -0.912 55.646 56.400 0.263 0.000 0.856 30 E CB 2.089 31.995 29.700 0.343 0.000 1.120 30 E HN -0.097 nan 8.360 nan 0.000 0.397 31 L N 3.158 124.636 121.223 0.425 0.000 2.275 31 L HA 0.250 4.590 4.340 -0.000 0.000 0.288 31 L C -1.122 176.039 176.870 0.485 0.000 1.046 31 L CA -0.500 54.583 54.840 0.405 0.000 0.805 31 L CB 0.364 42.660 42.059 0.395 0.000 1.193 31 L HN 0.457 nan 8.230 nan 0.000 0.426 32 Y N 6.446 126.866 120.300 0.201 0.000 2.411 32 Y HA 0.490 5.040 4.550 -0.000 0.000 0.333 32 Y C -0.784 175.267 175.900 0.253 0.000 1.186 32 Y CA -0.080 58.065 58.100 0.075 0.000 1.381 32 Y CB 0.442 38.911 38.460 0.015 0.000 1.273 32 Y HN 0.567 nan 8.280 nan 0.000 0.546 33 F N 1.433 121.053 119.950 -0.550 0.000 2.693 33 F HA 0.609 5.136 4.527 -0.000 0.000 0.309 33 F C -1.569 173.905 175.800 -0.543 0.000 1.129 33 F CA -1.419 56.328 58.000 -0.421 0.000 0.948 33 F CB 1.104 40.059 39.000 -0.075 0.000 1.315 33 F HN 0.386 nan 8.300 nan 0.000 0.447 34 E N 0.237 120.410 120.200 -0.045 0.000 2.212 34 E HA 0.237 4.587 4.350 -0.000 0.000 0.270 34 E C -1.175 175.525 176.600 0.167 0.000 0.956 34 E CA -1.218 55.183 56.400 0.001 0.000 0.825 34 E CB 1.980 31.706 29.700 0.043 0.000 1.167 34 E HN 0.730 nan 8.360 nan 0.000 0.400 35 E N 0.366 120.649 120.200 0.137 0.000 2.608 35 E HA -0.070 4.280 4.350 -0.000 0.000 0.259 35 E C 0.651 177.291 176.600 0.066 0.000 0.951 35 E CA 1.225 57.693 56.400 0.113 0.000 0.945 35 E CB 0.008 29.755 29.700 0.079 0.000 0.916 35 E HN 0.751 nan 8.360 nan 0.000 0.477 36 G N 3.922 112.741 108.800 0.031 0.000 2.241 36 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.244 36 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.244 36 G C -0.130 174.772 174.900 0.004 0.000 0.998 36 G CA 0.159 45.262 45.100 0.005 0.000 0.621 36 G HN 0.658 nan 8.290 nan 0.000 0.519 37 D N 1.108 121.525 120.400 0.030 0.000 2.399 37 D HA 0.398 5.038 4.640 -0.000 0.000 0.241 37 D C 1.128 177.380 176.300 -0.080 0.000 1.133 37 D CA -0.092 53.913 54.000 0.009 0.000 0.890 37 D CB 0.614 41.453 40.800 0.066 0.000 1.201 37 D HN 0.153 nan 8.370 nan 0.000 0.432 38 I N 2.332 122.834 120.570 -0.114 0.000 2.441 38 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 38 I C 0.545 176.419 176.117 -0.404 0.000 1.049 38 I CA -0.221 60.915 61.300 -0.274 0.000 1.381 38 I CB 0.198 38.023 38.000 -0.293 0.000 1.409 38 I HN 0.154 nan 8.210 nan 0.000 0.523 39 I N 6.835 127.135 120.570 -0.450 0.000 2.406 39 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 39 I C -0.977 174.905 176.117 -0.391 0.000 0.999 39 I CA -0.752 60.325 61.300 -0.372 0.000 1.124 39 I CB 1.411 39.211 38.000 -0.335 0.000 1.289 39 I HN 0.320 nan 8.210 nan 0.000 0.441 40 Y N 6.120 126.455 120.300 0.059 0.000 2.367 40 Y HA 0.435 4.985 4.550 -0.000 0.000 0.342 40 Y C 0.131 176.072 175.900 0.068 0.000 0.979 40 Y CA -0.824 57.321 58.100 0.076 0.000 1.161 40 Y CB 0.892 39.382 38.460 0.050 0.000 1.155 40 Y HN 0.267 nan 8.280 nan 0.000 0.503 41 I N 3.551 124.236 120.570 0.191 0.000 2.336 41 I HA 0.156 4.325 4.170 -0.000 0.000 0.292 41 I C 0.901 177.044 176.117 0.044 0.000 0.991 41 I CA -0.227 61.118 61.300 0.075 0.000 1.227 41 I CB 1.527 39.497 38.000 -0.049 0.000 1.366 41 I HN 0.745 nan 8.210 nan 0.000 0.466 42 T N -0.316 114.251 114.554 0.022 0.000 3.040 42 T HA 0.199 4.549 4.350 -0.000 0.000 0.266 42 T C 0.171 174.852 174.700 -0.031 0.000 1.005 42 T CA -0.195 61.909 62.100 0.006 0.000 0.906 42 T CB 0.508 69.396 68.868 0.034 0.000 1.082 42 T HN 0.533 nan 8.240 nan 0.000 0.531 43 D N 0.482 120.845 120.400 -0.061 0.000 2.891 43 D HA 0.363 5.003 4.640 -0.000 0.000 0.224 43 D C -0.552 175.630 176.300 -0.196 0.000 1.321 43 D CA -0.422 53.529 54.000 -0.081 0.000 0.929 43 D CB 1.878 42.679 40.800 0.001 0.000 1.551 43 D HN 0.143 nan 8.370 nan 0.000 0.574 44 M N 2.371 121.769 119.600 -0.337 0.000 2.705 44 M HA 0.040 4.520 4.480 -0.000 0.000 0.387 44 M C 1.496 177.678 176.300 -0.198 0.000 1.204 44 M CA -0.262 54.636 55.300 -0.669 0.000 0.905 44 M CB 0.814 32.777 32.600 -1.061 0.000 1.394 44 M HN 0.340 nan 8.290 nan 0.000 0.515 45 S N -0.795 114.880 115.700 -0.041 0.000 2.423 45 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 45 S C 0.465 175.128 174.600 0.105 0.000 1.014 45 S CA 0.683 58.901 58.200 0.030 0.000 0.965 45 S CB -0.254 62.963 63.200 0.028 0.000 0.785 45 S HN 0.539 nan 8.310 nan 0.000 0.495 46 D N 0.018 120.531 120.400 0.188 0.000 2.210 46 D HA 0.413 5.052 4.640 -0.000 0.000 0.249 46 D C 0.904 177.391 176.300 0.312 0.000 1.062 46 D CA -0.110 54.025 54.000 0.225 0.000 0.891 46 D CB 1.558 42.504 40.800 0.243 0.000 1.186 46 D HN -0.023 nan 8.370 nan 0.000 0.432 47 T N 1.930 116.610 114.554 0.211 0.000 2.777 47 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 47 T C 1.198 175.907 174.700 0.016 0.000 1.040 47 T CA 1.000 63.209 62.100 0.182 0.000 1.141 47 T CB -0.122 68.805 68.868 0.098 0.000 0.868 47 T HN 0.378 nan 8.240 nan 0.000 0.444 48 N N -0.909 117.767 118.700 -0.040 0.000 2.415 48 N HA 0.123 4.863 4.740 -0.000 0.000 0.174 48 N C -0.619 174.470 175.510 -0.702 0.000 1.048 48 N CA 0.333 53.190 53.050 -0.320 0.000 0.895 48 N CB 0.323 38.755 38.487 -0.091 0.000 1.036 48 N HN 0.414 nan 8.380 nan 0.000 0.449 49 W N 0.207 121.389 121.300 -0.195 0.000 2.554 49 W HA 0.391 5.051 4.660 -0.000 0.000 0.324 49 W C -0.939 175.628 176.519 0.080 0.000 1.018 49 W CA -0.781 56.476 57.345 -0.147 0.000 1.243 49 W CB 0.773 30.195 29.460 -0.064 0.000 1.345 49 W HN -0.169 nan 8.180 nan 0.000 0.441 50 W N 2.340 123.651 121.300 0.017 0.000 2.578 50 W HA 0.501 5.161 4.660 -0.000 0.000 0.353 50 W C -0.083 176.449 176.519 0.021 0.000 1.088 50 W CA -2.092 55.233 57.345 -0.033 0.000 1.235 50 W CB 1.162 30.513 29.460 -0.183 0.000 1.362 50 W HN 0.037 nan 8.180 nan 0.000 0.592 51 K N 1.054 121.600 120.400 0.243 0.000 2.201 51 K HA 0.688 5.008 4.320 -0.000 0.000 0.278 51 K C -0.005 176.673 176.600 0.129 0.000 1.027 51 K CA 0.047 56.432 56.287 0.164 0.000 0.909 51 K CB 0.894 33.462 32.500 0.113 0.000 1.062 51 K HN 0.585 nan 8.250 nan 0.000 0.465 52 G N 0.397 109.277 108.800 0.133 0.000 2.619 52 G HA2 0.474 4.434 3.960 -0.000 0.000 0.305 52 G HA3 0.474 4.434 3.960 -0.000 0.000 0.305 52 G C -1.467 173.519 174.900 0.144 0.000 1.330 52 G CA -0.541 44.632 45.100 0.122 0.000 0.789 52 G HN 0.581 nan 8.290 nan 0.000 0.487 53 T N -1.234 113.419 114.554 0.166 0.000 2.933 53 T HA 0.689 5.039 4.350 -0.000 0.000 0.305 53 T C -1.425 173.409 174.700 0.223 0.000 1.092 53 T CA -0.173 62.043 62.100 0.194 0.000 1.008 53 T CB 1.670 70.647 68.868 0.181 0.000 1.102 53 T HN 1.241 nan 8.240 nan 0.000 0.469 54 S N 3.045 118.871 115.700 0.210 0.000 2.614 54 S HA 0.479 4.949 4.470 -0.000 0.000 0.275 54 S C -1.029 173.696 174.600 0.208 0.000 1.161 54 S CA -0.644 57.672 58.200 0.193 0.000 0.969 54 S CB 0.544 63.830 63.200 0.144 0.000 1.059 54 S HN 0.806 nan 8.310 nan 0.000 0.482 55 K N 2.753 123.275 120.400 0.204 0.000 3.156 55 K HA -0.209 4.111 4.320 -0.000 0.000 0.266 55 K C 0.923 177.613 176.600 0.150 0.000 0.966 55 K CA 1.235 57.625 56.287 0.171 0.000 0.719 55 K CB -2.075 30.529 32.500 0.174 0.000 1.333 55 K HN 1.668 nan 8.250 nan 0.000 0.468 56 G N -0.892 107.990 108.800 0.137 0.000 2.194 56 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.236 56 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.236 56 G C 0.095 175.061 174.900 0.109 0.000 0.987 56 G CA 0.411 45.575 45.100 0.106 0.000 0.635 56 G HN 0.423 nan 8.290 nan 0.000 0.520 57 R N 0.249 120.833 120.500 0.140 0.000 2.854 57 R HA 0.721 5.061 4.340 -0.000 0.000 0.271 57 R C -0.095 176.297 176.300 0.153 0.000 0.996 57 R CA -0.011 56.173 56.100 0.141 0.000 0.961 57 R CB 1.769 32.172 30.300 0.171 0.000 1.182 57 R HN 0.352 nan 8.270 nan 0.000 0.479 58 T N -1.701 112.936 114.554 0.137 0.000 2.907 58 T HA 0.890 5.240 4.350 -0.000 0.000 0.292 58 T C 0.104 174.894 174.700 0.150 0.000 1.043 58 T CA -0.516 61.667 62.100 0.140 0.000 1.003 58 T CB 2.342 71.274 68.868 0.107 0.000 1.084 58 T HN 0.818 nan 8.240 nan 0.000 0.483 59 G N 0.621 109.520 108.800 0.165 0.000 2.333 59 G HA2 0.403 4.363 3.960 -0.000 0.000 0.288 59 G HA3 0.403 4.363 3.960 -0.000 0.000 0.288 59 G C -1.855 173.171 174.900 0.209 0.000 1.286 59 G CA -1.125 44.079 45.100 0.174 0.000 0.865 59 G HN 0.902 nan 8.290 nan 0.000 0.506 60 L N 0.633 122.000 121.223 0.239 0.000 2.350 60 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 60 L C 0.154 177.267 176.870 0.405 0.000 1.099 60 L CA -0.663 54.366 54.840 0.316 0.000 0.808 60 L CB 1.138 43.377 42.059 0.300 0.000 1.149 60 L HN 0.662 nan 8.230 nan 0.000 0.442 61 I N 1.200 121.933 120.570 0.271 0.000 2.608 61 I HA 0.617 4.786 4.170 -0.000 0.000 0.295 61 I C -2.723 173.015 176.117 -0.632 0.000 1.049 61 I CA -2.544 58.726 61.300 -0.049 0.000 1.063 61 I CB 1.931 39.915 38.000 -0.027 0.000 1.248 61 I HN 0.227 nan 8.210 nan 0.000 0.424 62 P HA 0.153 nan 4.420 nan 0.000 0.282 62 P C 0.364 177.034 177.300 -1.050 0.000 1.262 62 P CA -0.263 61.802 63.100 -1.724 0.000 0.773 62 P CB 1.443 32.069 31.700 -1.790 0.000 0.879 63 S N 2.612 117.584 115.700 -1.212 0.000 2.481 63 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 63 S C 1.312 175.477 174.600 -0.725 0.000 0.996 63 S CA 0.591 57.964 58.200 -1.379 0.000 0.942 63 S CB -0.987 60.931 63.200 -2.137 0.000 0.768 63 S HN 0.520 nan 8.310 nan 0.000 0.520 64 N N 0.255 118.689 118.700 -0.443 0.000 2.521 64 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 64 N C 0.401 175.927 175.510 0.026 0.000 1.146 64 N CA 0.396 53.346 53.050 -0.167 0.000 0.893 64 N CB -0.682 37.737 38.487 -0.113 0.000 0.975 64 N HN 0.482 nan 8.380 nan 0.000 0.451 65 Y N 0.685 120.868 120.300 -0.196 0.000 2.457 65 Y HA 0.251 4.801 4.550 -0.000 0.000 0.263 65 Y C 0.959 176.831 175.900 -0.046 0.000 1.164 65 Y CA -0.672 57.457 58.100 0.048 0.000 1.274 65 Y CB 0.312 38.861 38.460 0.148 0.000 1.097 65 Y HN 0.017 nan 8.280 nan 0.000 0.523 66 V N -2.670 117.227 119.914 -0.028 0.000 3.102 66 V HA 1.016 5.136 4.120 -0.000 0.000 0.312 66 V C -0.686 175.477 176.094 0.114 0.000 1.135 66 V CA -1.458 60.833 62.300 -0.014 0.000 1.022 66 V CB 1.557 33.319 31.823 -0.103 0.000 1.056 66 V HN -0.092 nan 8.190 nan 0.000 0.436 67 A N 1.070 124.012 122.820 0.204 0.000 2.449 67 A HA 0.727 5.047 4.320 -0.000 0.000 0.302 67 A C -0.482 177.153 177.584 0.084 0.000 1.048 67 A CA -0.643 51.497 52.037 0.173 0.000 0.708 67 A CB 1.531 20.539 19.000 0.014 0.000 1.274 67 A HN 1.041 nan 8.150 nan 0.000 0.410 68 E N 0.688 120.803 120.200 -0.142 0.000 2.392 68 E HA 0.232 4.582 4.350 -0.000 0.000 0.264 68 E C -0.008 176.366 176.600 -0.378 0.000 1.024 68 E CA 0.173 56.152 56.400 -0.702 0.000 0.903 68 E CB 0.605 29.920 29.700 -0.642 0.000 0.963 68 E HN 0.635 nan 8.360 nan 0.000 0.432 69 Q N 0.000 119.565 119.800 -0.392 0.000 2.315 69 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 69 Q CA 0.000 55.673 55.803 -0.217 0.000 1.022 69 Q CB 0.000 28.638 28.738 -0.167 0.000 1.108 69 Q HN 0.000 nan 8.270 nan 0.000 0.481