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 2zqk_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 0.000 177.583 177.584 -0.001 0.000 1.274 6 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 7 T N 0.062 114.615 114.554 -0.001 0.000 3.144 7 T HA 0.117 4.467 4.350 0.000 0.000 0.249 7 T C 1.274 175.972 174.700 -0.002 0.000 1.089 7 T CA 1.108 63.208 62.100 -0.001 0.000 0.989 7 T CB -0.310 68.558 68.868 -0.001 0.000 0.992 7 T HN 0.511 nan 8.240 nan 0.000 0.540 8 E N 0.309 120.507 120.200 -0.003 0.000 2.130 8 E HA -0.160 4.190 4.350 0.000 0.000 0.196 8 E C 1.709 178.306 176.600 -0.005 0.000 0.998 8 E CA 1.650 58.047 56.400 -0.005 0.000 0.806 8 E CB -0.115 29.582 29.700 -0.005 0.000 0.738 8 E HN 0.437 nan 8.360 nan 0.000 0.459 9 T N 0.473 115.025 114.554 -0.003 0.000 2.788 9 T HA -0.106 4.244 4.350 0.000 0.000 0.268 9 T C 1.812 176.511 174.700 -0.001 0.000 1.044 9 T CA 1.190 63.288 62.100 -0.002 0.000 1.139 9 T CB -0.253 68.615 68.868 0.000 0.000 0.867 9 T HN 0.369 nan 8.240 nan 0.000 0.454 10 A N 1.473 124.293 122.820 -0.000 0.000 1.902 10 A HA -0.118 4.202 4.320 0.000 0.000 0.217 10 A C 2.557 180.140 177.584 -0.001 0.000 1.181 10 A CA 2.039 54.076 52.037 0.001 0.000 0.623 10 A CB -1.275 17.726 19.000 0.002 0.000 0.818 10 A HN 0.475 nan 8.150 nan 0.000 0.443 11 T N -0.369 114.183 114.554 -0.004 0.000 2.684 11 T HA -0.202 4.148 4.350 0.000 0.000 0.267 11 T C 1.994 176.688 174.700 -0.010 0.000 1.036 11 T CA 1.740 63.836 62.100 -0.006 0.000 1.148 11 T CB -0.293 68.570 68.868 -0.008 0.000 0.863 11 T HN 0.500 nan 8.240 nan 0.000 0.436 12 R N 1.634 122.127 120.500 -0.012 0.000 2.235 12 R HA -0.170 4.170 4.340 0.000 0.000 0.222 12 R C 2.075 178.367 176.300 -0.015 0.000 1.095 12 R CA 2.203 58.293 56.100 -0.018 0.000 0.863 12 R CB -1.151 29.141 30.300 -0.013 0.000 0.824 12 R HN 0.317 nan 8.270 nan 0.000 0.432 13 D N -0.262 120.137 120.400 -0.002 0.000 2.286 13 D HA -0.274 4.366 4.640 0.000 0.000 0.195 13 D C 1.770 178.078 176.300 0.014 0.000 1.012 13 D CA 1.819 55.825 54.000 0.011 0.000 0.901 13 D CB -0.103 40.707 40.800 0.016 0.000 0.903 13 D HN 0.519 nan 8.370 nan 0.000 0.451 14 Q N -0.042 119.761 119.800 0.005 0.000 2.036 14 Q HA -0.017 4.323 4.340 0.000 0.000 0.195 14 Q C 2.641 178.641 176.000 -0.000 0.000 0.971 14 Q CA 0.218 56.025 55.803 0.008 0.000 0.826 14 Q CB -0.032 28.709 28.738 0.005 0.000 0.896 14 Q HN 0.229 nan 8.270 nan 0.000 0.449 15 L N 0.568 121.782 121.223 -0.015 0.000 2.189 15 L HA -0.202 4.138 4.340 0.000 0.000 0.214 15 L C 2.326 179.163 176.870 -0.055 0.000 1.097 15 L CA 1.281 56.104 54.840 -0.028 0.000 0.764 15 L CB -0.434 41.605 42.059 -0.034 0.000 0.900 15 L HN 0.362 nan 8.230 nan 0.000 0.436 16 T N -0.913 113.600 114.554 -0.068 0.000 2.770 16 T HA -0.191 4.159 4.350 0.000 0.000 0.263 16 T C 1.936 176.586 174.700 -0.084 0.000 1.039 16 T CA 1.078 63.089 62.100 -0.148 0.000 1.142 16 T CB -0.017 68.769 68.868 -0.138 0.000 0.868 16 T HN 0.228 nan 8.240 nan 0.000 0.435 17 K N 0.831 121.255 120.400 0.041 0.000 2.280 17 K HA -0.117 4.203 4.320 0.000 0.000 0.202 17 K C 1.967 178.635 176.600 0.115 0.000 1.047 17 K CA 1.223 57.592 56.287 0.138 0.000 0.942 17 K CB 0.063 32.621 32.500 0.097 0.000 0.739 17 K HN 0.421 nan 8.250 nan 0.000 0.457 18 E N -0.333 119.895 120.200 0.048 0.000 2.060 18 E HA -0.077 4.273 4.350 0.000 0.000 0.189 18 E C 1.952 178.575 176.600 0.039 0.000 0.974 18 E CA 0.742 57.165 56.400 0.039 0.000 0.808 18 E CB -0.024 29.684 29.700 0.013 0.000 0.768 18 E HN 0.362 nan 8.360 nan 0.000 0.453 19 A N 1.028 123.841 122.820 -0.011 0.000 1.883 19 A HA -0.182 4.138 4.320 0.000 0.000 0.217 19 A C 1.966 179.589 177.584 0.065 0.000 1.186 19 A CA 1.156 53.175 52.037 -0.031 0.000 0.624 19 A CB -1.031 17.883 19.000 -0.143 0.000 0.822 19 A HN 0.274 nan 8.150 nan 0.000 0.444 20 F N -0.361 119.589 119.950 -0.000 0.000 2.307 20 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 20 F C 2.580 178.380 175.800 -0.000 0.000 1.076 20 F CA 1.187 59.187 58.000 -0.000 0.000 1.383 20 F CB 0.063 39.063 39.000 -0.000 0.000 1.055 20 F HN 0.370 nan 8.300 nan 0.000 0.526 21 Q N 0.252 120.167 119.800 0.191 0.000 2.482 21 Q HA -0.103 4.237 4.340 0.000 0.000 0.209 21 Q C 0.095 176.141 176.000 0.077 0.000 0.961 21 Q CA 0.216 56.080 55.803 0.102 0.000 0.945 21 Q CB 0.077 28.857 28.738 0.071 0.000 1.012 21 Q HN 0.091 nan 8.270 nan 0.000 0.515 22 N N 0.548 119.302 118.700 0.091 0.000 2.518 22 N HA 0.140 4.880 4.740 0.000 0.000 0.254 22 N C -2.124 173.431 175.510 0.075 0.000 0.979 22 N CA -1.893 51.195 53.050 0.063 0.000 0.930 22 N CB 1.671 40.185 38.487 0.046 0.000 1.152 22 N HN -0.013 nan 8.380 nan 0.000 0.505 23 P HA -0.127 nan 4.420 nan 0.000 0.220 23 P C 0.180 177.511 177.300 0.051 0.000 1.144 23 P CA 1.150 64.281 63.100 0.052 0.000 0.800 23 P CB 0.598 32.316 31.700 0.030 0.000 0.772 24 D N -0.963 119.462 120.400 0.042 0.000 2.333 24 D HA -0.012 4.628 4.640 0.000 0.000 0.208 24 D C 1.534 177.854 176.300 0.034 0.000 0.984 24 D CA 0.402 54.421 54.000 0.033 0.000 0.873 24 D CB -0.103 40.711 40.800 0.022 0.000 0.935 24 D HN 0.217 nan 8.370 nan 0.000 0.521 25 N N 0.771 119.497 118.700 0.044 0.000 2.416 25 N HA -0.050 4.690 4.740 0.000 0.000 0.177 25 N C 1.018 176.557 175.510 0.049 0.000 1.036 25 N CA 0.238 53.305 53.050 0.029 0.000 0.901 25 N CB 0.517 39.010 38.487 0.011 0.000 0.976 25 N HN 0.355 nan 8.380 nan 0.000 0.444 26 Q N 0.814 120.677 119.800 0.106 0.000 2.396 26 Q HA 0.185 4.525 4.340 0.000 0.000 0.221 26 Q C -0.398 175.656 176.000 0.090 0.000 1.025 26 Q CA 0.072 55.967 55.803 0.154 0.000 0.946 26 Q CB 0.895 29.756 28.738 0.205 0.000 1.224 26 Q HN -0.022 nan 8.270 nan 0.000 0.539 27 K N 0.094 120.549 120.400 0.093 0.000 2.166 27 K HA 0.568 4.888 4.320 0.000 0.000 0.245 27 K C -1.373 175.256 176.600 0.048 0.000 0.967 27 K CA -0.771 55.550 56.287 0.057 0.000 0.863 27 K CB 2.017 34.546 32.500 0.050 0.000 1.107 27 K HN 0.287 nan 8.250 nan 0.000 0.436 28 V N 2.140 122.073 119.914 0.032 0.000 2.769 28 V HA 0.333 4.453 4.120 0.000 0.000 0.312 28 V C -0.572 175.533 176.094 0.018 0.000 1.061 28 V CA -0.860 61.454 62.300 0.023 0.000 0.931 28 V CB 1.990 33.823 31.823 0.018 0.000 1.010 28 V HN 0.744 nan 8.190 nan 0.000 0.433 29 N N 2.024 120.732 118.700 0.013 0.000 2.592 29 N HA 0.674 5.414 4.740 0.000 0.000 0.292 29 N C -1.260 174.254 175.510 0.007 0.000 1.260 29 N CA -0.450 52.606 53.050 0.010 0.000 0.910 29 N CB 1.973 40.466 38.487 0.010 0.000 1.257 29 N HN 0.371 nan 8.380 nan 0.000 0.569 30 I N 0.818 121.392 120.570 0.005 0.000 2.466 30 I HA 0.140 4.310 4.170 0.000 0.000 0.289 30 I C -0.440 175.679 176.117 0.002 0.000 1.026 30 I CA -0.758 60.544 61.300 0.004 0.000 1.078 30 I CB 1.368 39.370 38.000 0.004 0.000 1.249 30 I HN 0.455 nan 8.210 nan 0.000 0.429 31 D N 5.346 125.747 120.400 0.001 0.000 2.377 31 D HA 0.066 4.706 4.640 0.000 0.000 0.245 31 D C 1.035 177.336 176.300 0.000 0.000 1.196 31 D CA -0.428 53.572 54.000 0.000 0.000 0.962 31 D CB 0.624 41.423 40.800 -0.001 0.000 1.127 31 D HN 0.567 nan 8.370 nan 0.000 0.471 32 E N 0.580 120.780 120.200 0.000 0.000 2.273 32 E HA -0.197 4.153 4.350 0.000 0.000 0.198 32 E C 1.454 178.054 176.600 0.000 0.000 1.002 32 E CA 0.839 57.239 56.400 0.000 0.000 0.828 32 E CB -0.477 29.223 29.700 -0.000 0.000 0.747 32 E HN 0.559 nan 8.360 nan 0.000 0.491 33 L N 0.396 121.619 121.223 -0.000 0.000 2.653 33 L HA 0.198 4.538 4.340 0.000 0.000 0.232 33 L C 1.245 178.115 176.870 0.000 0.000 1.169 33 L CA 0.323 55.163 54.840 -0.000 0.000 0.951 33 L CB -0.379 41.679 42.059 -0.001 0.000 1.181 33 L HN 0.339 nan 8.230 nan 0.000 0.460 34 G N 0.088 108.889 108.800 0.001 0.000 2.189 34 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 34 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 34 G C 0.178 175.078 174.900 0.001 0.000 0.975 34 G CA 0.346 45.447 45.100 0.001 0.000 0.644 34 G HN 0.505 nan 8.290 nan 0.000 0.537 35 N N 0.519 119.219 118.700 0.001 0.000 2.515 35 N HA 0.623 5.363 4.740 0.000 0.000 0.279 35 N C 0.271 175.782 175.510 0.001 0.000 1.164 35 N CA 0.411 53.461 53.050 0.001 0.000 0.982 35 N CB 1.015 39.502 38.487 -0.000 0.000 1.170 35 N HN 0.607 nan 8.380 nan 0.000 0.474 36 A N 1.592 124.413 122.820 0.002 0.000 2.290 36 A HA 0.580 4.900 4.320 0.000 0.000 0.310 36 A C -0.383 177.202 177.584 0.001 0.000 1.202 36 A CA -0.450 51.589 52.037 0.003 0.000 0.837 36 A CB -0.083 18.920 19.000 0.005 0.000 1.139 36 A HN 0.630 nan 8.150 nan 0.000 0.509 37 I N 0.073 120.644 120.570 0.001 0.000 3.042 37 I HA 0.710 4.880 4.170 0.000 0.000 0.310 37 I C -3.222 172.894 176.117 -0.001 0.000 1.117 37 I CA -3.118 58.180 61.300 -0.002 0.000 1.003 37 I CB 0.958 38.955 38.000 -0.006 0.000 1.228 37 I HN 0.221 nan 8.210 nan 0.000 0.443 38 P HA 0.102 nan 4.420 nan 0.000 0.262 38 P C 0.602 177.901 177.300 -0.002 0.000 1.182 38 P CA 0.424 63.518 63.100 -0.010 0.000 0.761 38 P CB 0.514 32.192 31.700 -0.036 0.000 0.795 39 S N 2.326 118.037 115.700 0.018 0.000 2.486 39 S HA 0.170 4.640 4.470 0.000 0.000 0.220 39 S C 1.695 176.319 174.600 0.040 0.000 1.011 39 S CA 0.610 58.828 58.200 0.030 0.000 0.921 39 S CB -0.824 62.402 63.200 0.044 0.000 0.785 39 S HN 0.653 nan 8.310 nan 0.000 0.517 40 G N 0.552 109.379 108.800 0.045 0.000 2.184 40 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 40 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 40 G C 0.077 175.128 174.900 0.251 0.000 0.975 40 G CA 0.309 45.439 45.100 0.050 0.000 0.642 40 G HN 0.777 nan 8.290 nan 0.000 0.536 41 V N 1.242 121.278 119.914 0.204 0.000 2.630 41 V HA 0.746 4.866 4.120 0.000 0.000 0.305 41 V C 0.776 176.964 176.094 0.156 0.000 1.046 41 V CA -0.896 61.507 62.300 0.172 0.000 0.934 41 V CB 1.904 33.778 31.823 0.086 0.000 1.003 41 V HN 0.294 nan 8.190 nan 0.000 0.451 42 L N 2.294 123.546 121.223 0.047 0.000 2.358 42 L HA 0.530 4.870 4.340 0.000 0.000 0.268 42 L C 0.388 177.248 176.870 -0.016 0.000 1.032 42 L CA -0.911 53.914 54.840 -0.024 0.000 0.805 42 L CB 1.049 42.994 42.059 -0.189 0.000 1.253 42 L HN 0.524 nan 8.230 nan 0.000 0.452 43 K N 0.791 121.181 120.400 -0.017 0.000 2.436 43 K HA -0.017 4.303 4.320 0.000 0.000 0.275 43 K C 0.043 176.630 176.600 -0.022 0.000 0.999 43 K CA -0.263 56.017 56.287 -0.011 0.000 0.980 43 K CB 0.671 33.166 32.500 -0.008 0.000 0.919 43 K HN 0.483 nan 8.250 nan 0.000 0.484 44 D N 2.396 122.787 120.400 -0.014 0.000 2.156 44 D HA -0.258 4.382 4.640 0.000 0.000 0.190 44 D C 1.419 177.706 176.300 -0.022 0.000 0.998 44 D CA 2.215 56.205 54.000 -0.017 0.000 0.842 44 D CB -0.197 40.597 40.800 -0.010 0.000 0.974 44 D HN 0.716 nan 8.370 nan 0.000 0.447 45 D N 0.726 121.115 120.400 -0.018 0.000 2.149 45 D HA -0.173 4.467 4.640 0.000 0.000 0.194 45 D C 2.075 178.360 176.300 -0.026 0.000 1.001 45 D CA 0.855 54.843 54.000 -0.019 0.000 0.849 45 D CB -0.945 39.847 40.800 -0.014 0.000 0.939 45 D HN 0.277 nan 8.370 nan 0.000 0.449 46 V N -0.106 119.788 119.914 -0.032 0.000 2.626 46 V HA -0.148 3.972 4.120 0.000 0.000 0.252 46 V C 2.329 178.387 176.094 -0.060 0.000 1.067 46 V CA 1.104 63.377 62.300 -0.044 0.000 1.081 46 V CB -0.010 31.783 31.823 -0.050 0.000 0.686 46 V HN 0.189 nan 8.190 nan 0.000 0.468 47 V N 0.087 119.964 119.914 -0.062 0.000 2.446 47 V HA -0.004 4.116 4.120 0.000 0.000 0.244 47 V C 2.726 178.791 176.094 -0.049 0.000 1.039 47 V CA 1.518 63.776 62.300 -0.070 0.000 1.045 47 V CB -0.730 31.051 31.823 -0.070 0.000 0.681 47 V HN 0.581 nan 8.190 nan 0.000 0.459 48 A N 0.513 123.311 122.820 -0.036 0.000 2.024 48 A HA -0.285 4.035 4.320 0.000 0.000 0.220 48 A C 1.988 179.556 177.584 -0.026 0.000 1.164 48 A CA 2.389 54.410 52.037 -0.027 0.000 0.643 48 A CB -0.778 18.210 19.000 -0.021 0.000 0.806 48 A HN 0.662 nan 8.150 nan 0.000 0.451 49 N N -0.268 118.415 118.700 -0.030 0.000 2.148 49 N HA -0.072 4.668 4.740 0.000 0.000 0.186 49 N C 1.491 176.983 175.510 -0.030 0.000 1.031 49 N CA 1.435 54.469 53.050 -0.027 0.000 0.848 49 N CB -0.175 38.296 38.487 -0.027 0.000 1.005 49 N HN 0.259 nan 8.380 nan 0.000 0.427 50 I N 1.217 121.763 120.570 -0.041 0.000 2.361 50 I HA -0.124 4.046 4.170 0.000 0.000 0.251 50 I C 1.965 178.060 176.117 -0.038 0.000 1.133 50 I CA 1.107 62.380 61.300 -0.044 0.000 1.413 50 I CB -1.137 36.824 38.000 -0.066 0.000 1.073 50 I HN 0.355 nan 8.210 nan 0.000 0.424 51 E N 1.013 121.191 120.200 -0.037 0.000 2.268 51 E HA -0.196 4.154 4.350 0.000 0.000 0.195 51 E C 1.925 178.512 176.600 -0.022 0.000 0.995 51 E CA 0.868 57.250 56.400 -0.029 0.000 0.836 51 E CB 0.209 29.892 29.700 -0.028 0.000 0.763 51 E HN 0.740 nan 8.360 nan 0.000 0.491 52 E N -0.745 119.442 120.200 -0.021 0.000 2.307 52 E HA -0.016 4.334 4.350 0.000 0.000 0.195 52 E C 1.889 178.480 176.600 -0.015 0.000 0.975 52 E CA 0.018 56.409 56.400 -0.016 0.000 0.878 52 E CB -0.191 29.500 29.700 -0.014 0.000 0.845 52 E HN 0.095 nan 8.360 nan 0.000 0.488 53 Q N 1.115 120.904 119.800 -0.017 0.000 2.016 53 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 53 Q C 2.433 178.424 176.000 -0.014 0.000 0.978 53 Q CA 1.525 57.319 55.803 -0.015 0.000 0.833 53 Q CB -0.295 28.432 28.738 -0.018 0.000 0.895 53 Q HN 0.422 nan 8.270 nan 0.000 0.427 54 A N 1.436 124.246 122.820 -0.017 0.000 2.093 54 A HA -0.255 4.065 4.320 0.000 0.000 0.222 54 A C 1.976 179.553 177.584 -0.011 0.000 1.162 54 A CA 1.833 53.862 52.037 -0.014 0.000 0.655 54 A CB -0.375 18.615 19.000 -0.017 0.000 0.805 54 A HN 0.245 nan 8.150 nan 0.000 0.461 55 K N -1.126 119.267 120.400 -0.011 0.000 2.168 55 K HA 0.233 4.553 4.320 0.000 0.000 0.201 55 K C 2.224 178.819 176.600 -0.008 0.000 1.049 55 K CA 0.789 57.071 56.287 -0.009 0.000 0.974 55 K CB -0.233 32.262 32.500 -0.009 0.000 0.792 55 K HN 0.292 nan 8.250 nan 0.000 0.463 56 A N 1.552 124.367 122.820 -0.008 0.000 1.849 56 A HA -0.163 4.157 4.320 0.000 0.000 0.217 56 A C 2.342 179.922 177.584 -0.006 0.000 1.202 56 A CA 2.300 54.333 52.037 -0.007 0.000 0.629 56 A CB -1.060 17.935 19.000 -0.008 0.000 0.834 56 A HN 0.459 nan 8.150 nan 0.000 0.447 57 A N -1.025 121.791 122.820 -0.006 0.000 2.014 57 A HA 0.263 4.583 4.320 0.000 0.000 0.218 57 A C 2.292 179.873 177.584 -0.005 0.000 1.163 57 A CA 1.534 53.568 52.037 -0.005 0.000 0.652 57 A CB -1.142 17.855 19.000 -0.006 0.000 0.808 57 A HN 0.809 nan 8.150 nan 0.000 0.449 58 G N -0.662 108.135 108.800 -0.005 0.000 2.471 58 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 58 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 58 G C 1.408 176.306 174.900 -0.004 0.000 1.125 58 G CA 1.092 46.189 45.100 -0.005 0.000 0.775 58 G HN 0.543 nan 8.290 nan 0.000 0.548 59 E N 0.264 120.461 120.200 -0.004 0.000 2.340 59 E HA -0.009 4.341 4.350 0.000 0.000 0.198 59 E C 1.929 178.527 176.600 -0.003 0.000 0.961 59 E CA 0.031 56.428 56.400 -0.003 0.000 0.905 59 E CB -0.137 29.561 29.700 -0.004 0.000 0.884 59 E HN 0.359 nan 8.360 nan 0.000 0.491 60 E N 0.661 120.859 120.200 -0.003 0.000 2.338 60 E HA -0.073 4.277 4.350 0.000 0.000 0.197 60 E C 1.414 178.013 176.600 -0.003 0.000 1.007 60 E CA 0.811 57.209 56.400 -0.003 0.000 0.849 60 E CB 0.154 29.852 29.700 -0.003 0.000 0.774 60 E HN 0.285 nan 8.360 nan 0.000 0.506 61 A N 0.916 123.734 122.820 -0.002 0.000 2.030 61 A HA -0.048 4.272 4.320 0.000 0.000 0.215 61 A C 2.112 179.695 177.584 -0.002 0.000 1.164 61 A CA 1.006 53.042 52.037 -0.002 0.000 0.697 61 A CB -0.213 18.786 19.000 -0.002 0.000 0.827 61 A HN 0.158 nan 8.150 nan 0.000 0.457 62 K N -0.386 120.012 120.400 -0.002 0.000 2.002 62 K HA -0.195 4.125 4.320 0.000 0.000 0.209 62 K C 1.954 178.553 176.600 -0.001 0.000 1.048 62 K CA 1.594 57.880 56.287 -0.002 0.000 0.930 62 K CB -0.159 32.340 32.500 -0.002 0.000 0.714 62 K HN 0.311 nan 8.250 nan 0.000 0.438 63 Q N 0.238 120.037 119.800 -0.002 0.000 2.291 63 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 63 Q C 1.962 177.962 176.000 -0.001 0.000 0.976 63 Q CA 1.149 56.951 55.803 -0.002 0.000 0.875 63 Q CB 0.014 28.751 28.738 -0.002 0.000 0.927 63 Q HN 0.443 nan 8.270 nan 0.000 0.450 64 Q N -0.663 119.136 119.800 -0.001 0.000 2.269 64 Q HA 0.122 4.462 4.340 0.000 0.000 0.201 64 Q C 1.836 177.835 176.000 -0.001 0.000 0.946 64 Q CA 0.995 56.797 55.803 -0.001 0.000 0.877 64 Q CB -0.018 28.720 28.738 -0.001 0.000 0.963 64 Q HN 0.344 nan 8.270 nan 0.000 0.472 65 A N 1.314 124.133 122.820 -0.001 0.000 1.898 65 A HA -0.100 4.220 4.320 0.000 0.000 0.214 65 A C 1.964 179.547 177.584 -0.001 0.000 1.183 65 A CA 1.107 53.144 52.037 -0.001 0.000 0.622 65 A CB -0.559 18.440 19.000 -0.001 0.000 0.824 65 A HN 0.406 nan 8.150 nan 0.000 0.444 66 I N -1.851 118.718 120.570 -0.001 0.000 3.334 66 I HA 0.074 4.244 4.170 0.000 0.000 0.282 66 I C 0.598 176.715 176.117 -0.001 0.000 1.313 66 I CA 0.889 62.188 61.300 -0.001 0.000 1.396 66 I CB -0.245 37.755 38.000 -0.001 0.000 1.054 66 I HN 0.092 nan 8.210 nan 0.000 0.495 67 E N 2.689 122.889 120.200 -0.001 0.000 2.028 67 E HA 0.208 4.558 4.350 0.000 0.000 0.275 67 E C -0.689 175.911 176.600 -0.001 0.000 1.171 67 E CA -0.289 56.110 56.400 -0.001 0.000 1.186 67 E CB -0.468 29.232 29.700 -0.001 0.000 1.256 67 E HN 0.814 nan 8.360 nan 0.000 0.474 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