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 3kfd_1_I DATA FIRST_RESID 9 DATA SEQUENCE ALQcFCHLCT KDNFTcVTDG LcFVSVTXXX DKVIHNSMcI AEIDLIPRDR DATA SEQUENCE PFVcAXXXXX XXXTTTYccN QDHcNKI 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 9 A HA 0.000 nan 4.320 nan 0.000 0.000 9 A C 0.000 177.597 177.584 0.021 0.000 0.000 9 A CA 0.000 52.046 52.037 0.015 0.000 0.000 9 A CB 0.000 19.008 19.000 0.014 0.000 0.000 10 L N 0.448 121.683 121.223 0.020 0.000 2.553 10 L HA 0.630 4.969 4.340 -0.002 0.000 0.185 10 L C 0.314 177.201 176.870 0.028 0.000 1.137 10 L CA 1.148 56.003 54.840 0.025 0.000 0.919 10 L CB 0.383 42.454 42.059 0.020 0.000 1.560 10 L HN 0.535 nan 8.230 nan 0.000 0.515 11 Q N -0.396 119.417 119.800 0.022 0.000 2.597 11 Q HA 0.316 4.655 4.340 -0.002 0.000 0.227 11 Q C -1.960 173.983 176.000 -0.096 0.000 0.803 11 Q CA -0.376 55.427 55.803 0.001 0.000 1.030 11 Q CB 0.536 29.327 28.738 0.088 0.000 1.559 11 Q HN 0.712 nan 8.270 nan 0.000 0.481 12 c N 1.934 120.448 118.600 -0.142 0.000 2.531 12 c HA 0.657 5.225 4.570 -0.002 0.000 0.369 12 c C -0.431 173.522 174.090 -0.229 0.000 1.258 12 c CA -0.641 55.598 56.329 -0.149 0.000 1.876 12 c CB 0.984 43.485 42.510 -0.016 0.000 2.256 12 c HN 0.864 nan 8.230 nan 0.000 0.510 13 F N 1.415 121.237 119.950 -0.213 0.000 2.405 13 F HA 0.534 5.060 4.527 -0.002 0.000 0.355 13 F C 0.188 176.014 175.800 0.042 0.000 1.121 13 F CA -0.284 57.662 58.000 -0.089 0.000 1.112 13 F CB 0.333 39.333 39.000 -0.000 0.000 1.126 13 F HN 0.711 nan 8.300 nan 0.000 0.481 14 C N 6.967 125.974 119.300 -0.489 0.000 2.397 14 C HA 0.346 4.805 4.460 -0.002 0.000 0.343 14 C C 1.254 176.064 174.990 -0.300 0.000 1.188 14 C CA -0.311 58.554 59.018 -0.254 0.000 1.992 14 C CB 0.767 28.400 27.740 -0.179 0.000 2.358 14 C HN 1.050 nan 8.230 nan 0.000 0.518 15 H N 2.065 121.093 119.070 -0.070 0.000 2.460 15 H HA 0.153 4.708 4.556 -0.002 0.000 0.297 15 H C 1.152 176.504 175.328 0.039 0.000 1.023 15 H CA 1.028 57.142 56.048 0.110 0.000 1.321 15 H CB 0.206 30.091 29.762 0.206 0.000 1.455 15 H HN 0.706 nan 8.280 nan 0.000 0.539 16 L N 0.995 122.029 121.223 -0.315 0.000 2.558 16 L HA 0.072 4.411 4.340 -0.002 0.000 0.225 16 L C 0.984 177.627 176.870 -0.378 0.000 1.128 16 L CA -0.200 54.394 54.840 -0.410 0.000 0.868 16 L CB 0.128 42.042 42.059 -0.241 0.000 1.006 16 L HN 0.265 nan 8.230 nan 0.000 0.454 17 C N 1.017 120.076 119.300 -0.401 0.000 3.506 17 C HA 0.059 4.518 4.460 -0.002 0.000 0.578 17 C C 2.149 176.734 174.990 -0.675 0.000 1.153 17 C CA -0.212 58.559 59.018 -0.412 0.000 1.248 17 C CB -1.986 25.571 27.740 -0.305 0.000 1.532 17 C HN 0.455 nan 8.230 nan 0.000 0.646 18 T N 1.488 115.641 114.554 -0.669 0.000 2.469 18 T HA -0.232 4.117 4.350 -0.002 0.000 0.254 18 T C 1.401 175.807 174.700 -0.490 0.000 1.214 18 T CA 1.467 63.132 62.100 -0.725 0.000 1.202 18 T CB -0.116 68.543 68.868 -0.348 0.000 0.864 18 T HN 0.451 nan 8.240 nan 0.000 0.408 19 K N 2.188 122.431 120.400 -0.262 0.000 3.225 19 K HA 0.136 4.455 4.320 -0.002 0.000 0.282 19 K C -0.643 175.876 176.600 -0.135 0.000 1.060 19 K CA 0.258 56.456 56.287 -0.148 0.000 1.186 19 K CB -0.346 32.098 32.500 -0.094 0.000 1.214 19 K HN 0.433 nan 8.250 nan 0.000 0.428 20 D N -0.137 120.152 120.400 -0.185 0.000 2.914 20 D HA 0.011 4.650 4.640 -0.002 0.000 0.349 20 D C -0.835 175.419 176.300 -0.077 0.000 1.540 20 D CA -0.298 53.629 54.000 -0.122 0.000 0.778 20 D CB 0.071 40.786 40.800 -0.142 0.000 1.213 20 D HN 0.151 nan 8.370 nan 0.000 0.451 21 N N 0.927 119.623 118.700 -0.007 0.000 2.686 21 N HA -0.311 4.427 4.740 -0.002 0.000 0.249 21 N C -0.422 175.233 175.510 0.242 0.000 1.082 21 N CA 0.550 53.695 53.050 0.159 0.000 0.725 21 N CB -2.155 36.410 38.487 0.131 0.000 1.009 21 N HN 0.377 nan 8.380 nan 0.000 0.545 22 F N -1.660 118.220 119.950 -0.116 0.000 3.027 22 F HA -0.267 4.260 4.527 -0.001 0.000 0.276 22 F C 1.190 176.742 175.800 -0.413 0.000 0.967 22 F CA 1.445 59.270 58.000 -0.291 0.000 0.929 22 F CB -2.367 36.444 39.000 -0.315 0.000 0.873 22 F HN 0.662 nan 8.300 nan 0.000 0.787 23 T N -3.093 111.378 114.554 -0.137 0.000 2.696 23 T HA 0.882 5.230 4.350 -0.002 0.000 0.291 23 T C -0.267 174.367 174.700 -0.110 0.000 1.095 23 T CA -0.502 61.524 62.100 -0.125 0.000 1.026 23 T CB 2.784 71.673 68.868 0.034 0.000 1.390 23 T HN 0.980 nan 8.240 nan 0.000 0.513 24 c N -0.337 118.208 118.600 -0.090 0.000 3.275 24 c HA 0.805 5.374 4.570 -0.002 0.000 0.345 24 c C -0.998 173.066 174.090 -0.043 0.000 1.257 24 c CA -0.561 55.732 56.329 -0.060 0.000 1.203 24 c CB 0.660 43.134 42.510 -0.060 0.000 1.492 24 c HN 1.535 nan 8.230 nan 0.000 0.484 25 V N 0.304 120.204 119.914 -0.023 0.000 2.407 25 V HA 0.945 5.064 4.120 -0.002 0.000 0.291 25 V C 0.099 176.189 176.094 -0.007 0.000 1.018 25 V CA 0.439 62.734 62.300 -0.009 0.000 0.842 25 V CB 0.600 32.425 31.823 0.004 0.000 0.996 25 V HN 1.438 nan 8.190 nan 0.000 0.426 26 T N 0.751 115.303 114.554 -0.003 0.000 2.644 26 T HA 0.614 4.962 4.350 -0.002 0.000 0.253 26 T C -0.111 174.590 174.700 0.003 0.000 0.910 26 T CA 0.269 62.368 62.100 -0.002 0.000 1.066 26 T CB 1.841 70.708 68.868 -0.001 0.000 1.484 26 T HN 0.721 nan 8.240 nan 0.000 0.560 27 D N -1.539 118.863 120.400 0.002 0.000 2.530 27 D HA 0.244 4.883 4.640 -0.002 0.000 0.253 27 D C 1.035 177.337 176.300 0.004 0.000 1.338 27 D CA -0.184 53.819 54.000 0.004 0.000 0.806 27 D CB -0.050 40.751 40.800 0.002 0.000 1.160 27 D HN 0.657 nan 8.370 nan 0.000 0.514 28 G N 0.814 109.617 108.800 0.004 0.000 2.766 28 G HA2 0.587 4.546 3.960 -0.002 0.000 0.206 28 G HA3 0.587 4.546 3.960 -0.002 0.000 0.206 28 G C 0.043 174.952 174.900 0.016 0.000 2.072 28 G CA 0.022 45.124 45.100 0.003 0.000 0.798 28 G HN 0.100 nan 8.290 nan 0.000 0.703 29 L N -1.565 119.674 121.223 0.026 0.000 2.630 29 L HA 0.460 4.799 4.340 -0.002 0.000 0.258 29 L C -1.319 175.594 176.870 0.072 0.000 1.072 29 L CA -1.044 53.824 54.840 0.047 0.000 0.885 29 L CB 2.310 44.401 42.059 0.054 0.000 1.502 29 L HN 0.234 nan 8.230 nan 0.000 0.406 30 c N 1.091 119.743 118.600 0.087 0.000 2.273 30 c HA 0.506 5.075 4.570 -0.002 0.000 0.328 30 c C -0.111 174.078 174.090 0.166 0.000 1.275 30 c CA -0.484 55.914 56.329 0.116 0.000 1.704 30 c CB -0.182 42.378 42.510 0.085 0.000 2.326 30 c HN 0.446 nan 8.230 nan 0.000 0.517 31 F N 4.902 124.887 119.950 0.059 0.000 2.385 31 F HA 0.710 5.237 4.527 -0.002 0.000 0.336 31 F C 0.013 175.871 175.800 0.096 0.000 1.100 31 F CA -0.265 57.774 58.000 0.065 0.000 1.116 31 F CB 0.925 39.950 39.000 0.042 0.000 1.166 31 F HN 0.490 nan 8.300 nan 0.000 0.511 32 V N 2.395 121.755 119.914 -0.924 0.000 2.891 32 V HA 0.796 4.914 4.120 -0.002 0.000 0.304 32 V C -0.846 174.770 176.094 -0.797 0.000 1.171 32 V CA -0.304 61.593 62.300 -0.671 0.000 0.943 32 V CB 0.740 32.398 31.823 -0.276 0.000 1.037 32 V HN 1.018 nan 8.190 nan 0.000 0.427 33 S N 2.665 118.075 115.700 -0.483 0.000 2.810 33 S HA 1.029 5.498 4.470 -0.002 0.000 0.315 33 S C -0.262 174.310 174.600 -0.048 0.000 1.138 33 S CA -0.185 57.888 58.200 -0.212 0.000 0.889 33 S CB 1.815 64.996 63.200 -0.032 0.000 1.236 33 S HN 2.451 nan 8.310 nan 0.000 0.548 34 V N -3.387 116.546 119.914 0.031 0.000 3.203 34 V HA 0.722 4.841 4.120 -0.002 0.000 0.305 34 V C -0.135 176.010 176.094 0.085 0.000 1.361 34 V CA -0.890 61.461 62.300 0.084 0.000 1.066 34 V CB 0.777 32.626 31.823 0.043 0.000 1.085 34 V HN 0.974 nan 8.190 nan 0.000 0.456 40 K N -0.046 120.358 120.400 0.007 0.000 2.916 40 K HA 0.651 4.970 4.320 -0.002 0.000 0.320 40 K C -0.189 176.414 176.600 0.006 0.000 1.032 40 K CA -0.542 55.748 56.287 0.004 0.000 1.074 40 K CB 0.596 33.096 32.500 0.000 0.000 1.192 40 K HN 0.088 nan 8.250 nan 0.000 0.468 41 V N 1.423 121.336 119.914 -0.002 0.000 2.789 41 V HA 0.330 4.449 4.120 -0.002 0.000 0.300 41 V C -1.126 174.950 176.094 -0.030 0.000 1.184 41 V CA -0.673 61.629 62.300 0.002 0.000 0.930 41 V CB 1.479 33.312 31.823 0.017 0.000 1.041 41 V HN 0.635 nan 8.190 nan 0.000 0.430 42 I N 2.553 123.104 120.570 -0.031 0.000 3.191 42 I HA 0.950 5.119 4.170 -0.002 0.000 0.313 42 I C -1.047 175.035 176.117 -0.057 0.000 1.193 42 I CA -0.847 60.379 61.300 -0.125 0.000 0.968 42 I CB 2.809 40.753 38.000 -0.093 0.000 1.262 42 I HN 0.873 nan 8.210 nan 0.000 0.456 43 H N -0.057 118.983 119.070 -0.050 0.000 3.003 43 H HA 0.611 5.166 4.556 -0.003 0.000 0.327 43 H C -2.068 173.201 175.328 -0.098 0.000 1.353 43 H CA -0.928 55.089 56.048 -0.051 0.000 1.142 43 H CB 1.157 30.887 29.762 -0.053 0.000 1.864 43 H HN 0.800 nan 8.280 nan 0.000 0.529 44 N N 0.033 118.840 118.700 0.177 0.000 2.249 44 N HA 0.632 5.371 4.740 -0.002 0.000 0.296 44 N C -1.522 174.108 175.510 0.199 0.000 1.051 44 N CA -0.526 52.603 53.050 0.131 0.000 0.815 44 N CB 1.949 40.557 38.487 0.202 0.000 1.487 44 N HN 0.674 nan 8.380 nan 0.000 0.475 45 S N 2.151 118.017 115.700 0.278 0.000 2.568 45 S HA 0.810 5.279 4.470 -0.002 0.000 0.302 45 S C -0.744 174.063 174.600 0.345 0.000 1.082 45 S CA -0.685 57.705 58.200 0.317 0.000 1.009 45 S CB 1.270 64.748 63.200 0.463 0.000 1.069 45 S HN 0.654 nan 8.310 nan 0.000 0.500 46 M N -0.532 119.258 119.600 0.316 0.000 3.012 46 M HA 0.573 5.052 4.480 -0.002 0.000 0.272 46 M C -1.719 174.683 176.300 0.171 0.000 1.187 46 M CA -0.919 54.515 55.300 0.224 0.000 0.813 46 M CB 0.883 33.618 32.600 0.226 0.000 1.626 46 M HN 0.470 nan 8.290 nan 0.000 0.507 47 c N 1.146 119.799 118.600 0.088 0.000 2.351 47 c HA 0.859 5.427 4.570 -0.002 0.000 0.359 47 c C -0.377 173.731 174.090 0.030 0.000 1.193 47 c CA -0.326 56.035 56.329 0.053 0.000 2.270 47 c CB 0.818 43.336 42.510 0.013 0.000 2.369 47 c HN 0.670 nan 8.230 nan 0.000 0.553 48 I N 2.557 123.136 120.570 0.016 0.000 2.529 48 I HA 0.345 4.514 4.170 -0.002 0.000 0.284 48 I C 0.416 176.520 176.117 -0.021 0.000 1.088 48 I CA -0.104 61.184 61.300 -0.020 0.000 1.062 48 I CB 1.052 39.031 38.000 -0.036 0.000 1.218 48 I HN 0.751 nan 8.210 nan 0.000 0.442 49 A N 4.457 127.260 122.820 -0.027 0.000 2.492 49 A HA 0.063 4.382 4.320 -0.002 0.000 0.236 49 A C 1.142 178.710 177.584 -0.027 0.000 1.078 49 A CA 0.157 52.181 52.037 -0.022 0.000 0.773 49 A CB 0.292 19.279 19.000 -0.021 0.000 1.023 49 A HN 0.893 nan 8.150 nan 0.000 0.504 50 E N 0.308 120.497 120.200 -0.019 0.000 2.427 50 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 50 E C 1.244 177.831 176.600 -0.021 0.000 1.028 50 E CA 0.615 57.004 56.400 -0.019 0.000 0.864 50 E CB -0.071 29.624 29.700 -0.010 0.000 0.813 50 E HN 0.671 nan 8.360 nan 0.000 0.514 51 I N 0.882 121.440 120.570 -0.020 0.000 2.617 51 I HA -0.139 4.030 4.170 -0.002 0.000 0.256 51 I C 1.142 177.245 176.117 -0.023 0.000 1.167 51 I CA 1.254 62.545 61.300 -0.016 0.000 1.469 51 I CB 0.139 38.133 38.000 -0.010 0.000 1.098 51 I HN -0.045 nan 8.210 nan 0.000 0.436 52 D N 0.531 120.907 120.400 -0.041 0.000 2.317 52 D HA 0.054 4.693 4.640 -0.002 0.000 0.211 52 D C 1.017 177.248 176.300 -0.116 0.000 0.966 52 D CA 0.488 54.448 54.000 -0.067 0.000 0.876 52 D CB -0.055 40.696 40.800 -0.082 0.000 0.927 52 D HN 0.291 nan 8.370 nan 0.000 0.519 53 L N 2.417 123.582 121.223 -0.096 0.000 2.400 53 L HA 0.061 4.400 4.340 -0.002 0.000 0.262 53 L C -0.197 176.624 176.870 -0.081 0.000 1.309 53 L CA 0.195 54.966 54.840 -0.115 0.000 1.186 53 L CB -0.197 41.820 42.059 -0.069 0.000 1.375 53 L HN -0.205 nan 8.230 nan 0.000 0.433 54 I N 3.624 124.133 120.570 -0.101 0.000 2.406 54 I HA 0.439 4.608 4.170 -0.002 0.000 0.290 54 I C -2.190 173.988 176.117 0.101 0.000 0.999 54 I CA -2.300 59.014 61.300 0.024 0.000 1.124 54 I CB 1.677 39.742 38.000 0.109 0.000 1.289 54 I HN 0.138 nan 8.210 nan 0.000 0.441 55 P HA 0.344 nan 4.420 nan 0.000 0.279 55 P C 0.581 177.895 177.300 0.022 0.000 1.252 55 P CA -0.602 62.536 63.100 0.062 0.000 0.811 55 P CB 1.502 33.242 31.700 0.067 0.000 1.035 56 R N 1.683 122.191 120.500 0.013 0.000 2.080 56 R HA -0.143 4.196 4.340 -0.002 0.000 0.236 56 R C 1.169 177.471 176.300 0.004 0.000 1.137 56 R CA 2.082 58.183 56.100 0.001 0.000 0.943 56 R CB -1.437 28.865 30.300 0.003 0.000 0.846 56 R HN 0.465 nan 8.270 nan 0.000 0.431 57 D N -0.415 119.992 120.400 0.011 0.000 2.228 57 D HA -0.151 4.487 4.640 -0.002 0.000 0.203 57 D C 0.617 176.925 176.300 0.013 0.000 0.988 57 D CA 1.220 55.227 54.000 0.012 0.000 0.864 57 D CB 0.053 40.862 40.800 0.015 0.000 0.928 57 D HN 0.055 nan 8.370 nan 0.000 0.469 58 R N -0.265 120.245 120.500 0.017 0.000 3.179 58 R HA 0.122 4.461 4.340 -0.002 0.000 0.231 58 R C -2.934 173.379 176.300 0.022 0.000 1.796 58 R CA -1.224 54.888 56.100 0.019 0.000 1.233 58 R CB 0.996 31.313 30.300 0.028 0.000 1.545 58 R HN -0.098 nan 8.270 nan 0.000 0.552 59 P HA -0.036 nan 4.420 nan 0.000 0.263 59 P C 0.710 177.951 177.300 -0.099 0.000 1.195 59 P CA 0.029 63.071 63.100 -0.097 0.000 0.762 59 P CB 0.125 31.731 31.700 -0.157 0.000 0.799 60 F N 3.258 123.204 119.950 -0.007 0.000 2.269 60 F HA -0.153 4.372 4.527 -0.002 0.000 0.301 60 F C 1.557 177.350 175.800 -0.011 0.000 1.082 60 F CA 1.005 59.000 58.000 -0.008 0.000 1.360 60 F CB -1.900 37.092 39.000 -0.014 0.000 1.041 60 F HN 0.083 nan 8.300 nan 0.000 0.512 61 V N -2.183 117.341 119.914 -0.651 0.000 2.759 61 V HA -0.175 3.943 4.120 -0.002 0.000 0.256 61 V C 1.823 177.854 176.094 -0.106 0.000 1.080 61 V CA 1.343 63.393 62.300 -0.417 0.000 1.101 61 V CB -1.577 29.876 31.823 -0.616 0.000 0.698 61 V HN 0.571 nan 8.190 nan 0.000 0.477 62 c N 0.056 118.625 118.600 -0.051 0.000 3.070 62 c HA 0.812 5.380 4.570 -0.002 0.000 0.280 62 c C 1.260 175.377 174.090 0.045 0.000 1.264 62 c CA 0.123 56.488 56.329 0.059 0.000 1.690 62 c CB -0.872 41.658 42.510 0.034 0.000 2.049 62 c HN 0.778 nan 8.230 nan 0.000 0.636 73 T N 1.415 115.968 114.554 -0.001 0.000 2.919 73 T HA 0.894 5.243 4.350 -0.002 0.000 0.282 73 T C -0.267 174.358 174.700 -0.126 0.000 1.020 73 T CA -0.927 61.129 62.100 -0.073 0.000 0.994 73 T CB 2.065 70.921 68.868 -0.020 0.000 1.180 73 T HN 0.638 nan 8.240 nan 0.000 0.566 74 T N 0.799 115.148 114.554 -0.341 0.000 3.172 74 T HA 0.590 4.939 4.350 -0.002 0.000 0.320 74 T C -2.174 172.203 174.700 -0.538 0.000 1.085 74 T CA -0.562 61.358 62.100 -0.300 0.000 1.052 74 T CB 0.377 69.221 68.868 -0.040 0.000 1.107 74 T HN 0.487 nan 8.240 nan 0.000 0.458 75 Y N 1.617 121.805 120.300 -0.187 0.000 2.512 75 Y HA 0.602 5.151 4.550 -0.002 0.000 0.348 75 Y C 0.351 176.205 175.900 -0.076 0.000 0.990 75 Y CA -1.059 56.974 58.100 -0.111 0.000 1.033 75 Y CB 1.997 40.381 38.460 -0.128 0.000 1.259 75 Y HN 0.697 nan 8.280 nan 0.000 0.461 76 c N 2.354 121.039 118.600 0.143 0.000 3.114 76 c HA 0.289 4.858 4.570 -0.002 0.000 0.215 76 c C 0.439 174.585 174.090 0.093 0.000 1.759 76 c CA -1.317 55.089 56.329 0.128 0.000 1.455 76 c CB -1.809 40.778 42.510 0.128 0.000 2.528 76 c HN 1.001 nan 8.230 nan 0.000 0.511 77 c N 0.932 119.580 118.600 0.081 0.000 2.674 77 c HA 0.151 4.719 4.570 -0.002 0.000 0.405 77 c C 0.688 174.806 174.090 0.046 0.000 1.285 77 c CA 0.360 56.721 56.329 0.052 0.000 1.845 77 c CB -0.295 42.228 42.510 0.022 0.000 2.689 77 c HN 0.775 nan 8.230 nan 0.000 0.643 78 N N 2.201 120.923 118.700 0.036 0.000 2.990 78 N HA 0.376 5.115 4.740 -0.002 0.000 0.288 78 N C -0.278 175.250 175.510 0.030 0.000 1.624 78 N CA -0.225 52.844 53.050 0.032 0.000 0.961 78 N CB 0.025 38.529 38.487 0.028 0.000 1.259 78 N HN 0.948 nan 8.380 nan 0.000 0.489 79 Q N -0.464 119.357 119.800 0.035 0.000 2.707 79 Q HA 0.381 4.719 4.340 -0.002 0.000 0.408 79 Q C -1.482 174.554 176.000 0.059 0.000 0.609 79 Q CA -0.763 55.065 55.803 0.042 0.000 0.944 79 Q CB 0.691 29.451 28.738 0.036 0.000 1.086 79 Q HN 0.224 nan 8.270 nan 0.000 0.409 80 D N 0.032 120.487 120.400 0.091 0.000 2.375 80 D HA 0.388 5.027 4.640 -0.002 0.000 0.247 80 D C -1.455 174.991 176.300 0.244 0.000 1.061 80 D CA -0.356 53.746 54.000 0.171 0.000 0.834 80 D CB 1.015 41.953 40.800 0.230 0.000 1.247 80 D HN 0.454 nan 8.370 nan 0.000 0.489 81 H N -0.316 118.808 119.070 0.090 0.000 2.557 81 H HA -0.190 4.364 4.556 -0.002 0.000 0.319 81 H C -0.040 175.299 175.328 0.018 0.000 1.102 81 H CA 0.342 56.457 56.048 0.111 0.000 1.126 81 H CB -1.498 28.334 29.762 0.116 0.000 1.498 81 H HN 0.478 nan 8.280 nan 0.000 0.411 82 c N -1.047 117.595 118.600 0.070 0.000 2.541 82 c HA 0.501 5.069 4.570 -0.002 0.000 0.405 82 c C 0.277 174.323 174.090 -0.074 0.000 1.345 82 c CA -1.343 54.980 56.329 -0.010 0.000 1.677 82 c CB -1.186 41.322 42.510 -0.003 0.000 2.361 82 c HN 0.421 nan 8.230 nan 0.000 0.583 83 N N 1.753 120.373 118.700 -0.134 0.000 2.511 83 N HA 0.319 5.058 4.740 -0.002 0.000 0.249 83 N C 0.005 175.330 175.510 -0.308 0.000 0.971 83 N CA -0.272 52.652 53.050 -0.211 0.000 0.938 83 N CB 1.133 39.509 38.487 -0.186 0.000 1.131 83 N HN 0.522 nan 8.380 nan 0.000 0.505 84 K N 1.337 121.544 120.400 -0.320 0.000 2.343 84 K HA 0.416 4.735 4.320 -0.002 0.000 0.250 84 K C 0.499 176.888 176.600 -0.351 0.000 1.087 84 K CA -0.072 56.016 56.287 -0.331 0.000 0.853 84 K CB 0.386 32.649 32.500 -0.395 0.000 1.133 84 K HN 0.544 nan 8.250 nan 0.000 0.509 85 I N 0.000 120.391 120.570 -0.298 0.000 0.000 85 I HA 0.000 4.169 4.170 -0.002 0.000 0.000 85 I CA 0.000 61.163 61.300 -0.228 0.000 0.000 85 I CB 0.000 37.956 38.000 -0.074 0.000 0.000 85 I HN 0.000 nan 8.210 nan 0.000 0.000