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 1k34_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIVQQQNNLL RAIEAQQHLL QLTVWGIKQL QAXXXXXGGW MEWDREINNY DATA SEQUENCE TSLAHSLIEE SQNQQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 I N 0.376 120.948 120.570 0.003 0.000 2.394 3 I HA 0.003 4.181 4.170 0.013 0.000 0.251 3 I C 2.215 178.334 176.117 0.003 0.000 1.136 3 I CA 1.444 62.746 61.300 0.003 0.000 1.425 3 I CB -0.613 37.389 38.000 0.003 0.000 1.079 3 I HN 0.122 nan 8.210 nan 0.000 0.425 4 V N 1.146 121.062 119.914 0.003 0.000 2.295 4 V HA -0.295 3.833 4.120 0.013 0.000 0.246 4 V C 2.915 179.011 176.094 0.003 0.000 1.049 4 V CA 2.330 64.632 62.300 0.003 0.000 1.024 4 V CB -1.087 30.738 31.823 0.002 0.000 0.648 4 V HN 0.626 nan 8.190 nan 0.000 0.447 5 Q N -1.224 118.578 119.800 0.003 0.000 2.124 5 Q HA -0.243 4.104 4.340 0.013 0.000 0.202 5 Q C 2.361 178.364 176.000 0.004 0.000 0.977 5 Q CA 1.894 57.699 55.803 0.003 0.000 0.850 5 Q CB -0.425 28.314 28.738 0.003 0.000 0.901 5 Q HN 0.734 nan 8.270 nan 0.000 0.429 6 Q N 0.118 119.920 119.800 0.004 0.000 2.050 6 Q HA -0.123 4.225 4.340 0.013 0.000 0.202 6 Q C 2.210 178.213 176.000 0.006 0.000 0.980 6 Q CA 2.162 57.968 55.803 0.005 0.000 0.840 6 Q CB -0.321 28.419 28.738 0.005 0.000 0.898 6 Q HN 0.739 nan 8.270 nan 0.000 0.424 7 Q N -0.207 119.596 119.800 0.005 0.000 2.124 7 Q HA -0.122 4.225 4.340 0.013 0.000 0.202 7 Q C 1.809 177.813 176.000 0.007 0.000 0.977 7 Q CA 1.150 56.956 55.803 0.006 0.000 0.850 7 Q CB -0.188 28.553 28.738 0.006 0.000 0.901 7 Q HN 0.522 nan 8.270 nan 0.000 0.429 8 N N 0.591 119.295 118.700 0.006 0.000 2.120 8 N HA -0.133 4.615 4.740 0.013 0.000 0.188 8 N C 1.432 176.947 175.510 0.008 0.000 1.024 8 N CA 0.957 54.011 53.050 0.007 0.000 0.852 8 N CB -0.123 38.367 38.487 0.005 0.000 1.003 8 N HN 0.313 nan 8.380 nan 0.000 0.424 9 N N 1.036 119.741 118.700 0.008 0.000 2.084 9 N HA -0.099 4.649 4.740 0.013 0.000 0.190 9 N C 1.730 177.247 175.510 0.011 0.000 1.030 9 N CA 0.753 53.808 53.050 0.009 0.000 0.849 9 N CB -0.074 38.417 38.487 0.007 0.000 1.012 9 N HN 0.150 nan 8.380 nan 0.000 0.423 10 L N 0.526 121.755 121.223 0.010 0.000 2.046 10 L HA -0.145 4.203 4.340 0.013 0.000 0.208 10 L C 2.384 179.262 176.870 0.014 0.000 1.077 10 L CA 0.620 55.467 54.840 0.012 0.000 0.747 10 L CB -0.407 41.658 42.059 0.010 0.000 0.896 10 L HN 0.249 nan 8.230 nan 0.000 0.432 11 L N 0.074 121.305 121.223 0.013 0.000 2.046 11 L HA -0.176 4.172 4.340 0.013 0.000 0.208 11 L C 2.732 179.614 176.870 0.020 0.000 1.077 11 L CA 1.673 56.522 54.840 0.015 0.000 0.747 11 L CB -0.519 41.547 42.059 0.012 0.000 0.896 11 L HN 0.080 nan 8.230 nan 0.000 0.432 12 R N -0.473 120.039 120.500 0.020 0.000 2.096 12 R HA -0.102 4.246 4.340 0.013 0.000 0.235 12 R C 2.222 178.542 176.300 0.033 0.000 1.127 12 R CA 1.211 57.326 56.100 0.026 0.000 0.968 12 R CB -0.657 29.655 30.300 0.020 0.000 0.861 12 R HN 0.541 nan 8.270 nan 0.000 0.440 13 A N 1.285 124.121 122.820 0.027 0.000 1.898 13 A HA -0.117 4.211 4.320 0.013 0.000 0.216 13 A C 2.135 179.740 177.584 0.034 0.000 1.181 13 A CA 1.111 53.165 52.037 0.029 0.000 0.620 13 A CB -0.398 18.615 19.000 0.021 0.000 0.819 13 A HN 0.168 nan 8.150 nan 0.000 0.442 14 I N -0.349 120.238 120.570 0.029 0.000 2.315 14 I HA -0.243 3.935 4.170 0.013 0.000 0.248 14 I C 2.408 178.546 176.117 0.035 0.000 1.117 14 I CA 1.425 62.742 61.300 0.029 0.000 1.404 14 I CB -0.380 37.634 38.000 0.022 0.000 1.071 14 I HN 0.440 nan 8.210 nan 0.000 0.419 15 E N 0.974 121.199 120.200 0.042 0.000 2.106 15 E HA -0.175 4.183 4.350 0.013 0.000 0.192 15 E C 2.358 179.033 176.600 0.125 0.000 0.984 15 E CA 1.215 57.647 56.400 0.052 0.000 0.806 15 E CB -0.166 29.571 29.700 0.062 0.000 0.750 15 E HN 0.507 nan 8.360 nan 0.000 0.458 16 A N 1.276 124.173 122.820 0.128 0.000 1.930 16 A HA -0.213 4.115 4.320 0.013 0.000 0.217 16 A C 2.038 179.702 177.584 0.133 0.000 1.175 16 A CA 1.184 53.315 52.037 0.157 0.000 0.627 16 A CB -0.318 18.730 19.000 0.081 0.000 0.815 16 A HN 0.151 nan 8.150 nan 0.000 0.443 17 Q N -1.286 118.563 119.800 0.081 0.000 2.230 17 Q HA -0.203 4.145 4.340 0.013 0.000 0.202 17 Q C 2.200 178.233 176.000 0.055 0.000 0.963 17 Q CA 1.413 57.253 55.803 0.062 0.000 0.866 17 Q CB -0.090 28.672 28.738 0.040 0.000 0.931 17 Q HN 0.754 nan 8.270 nan 0.000 0.452 18 Q N 0.166 119.986 119.800 0.034 0.000 2.119 18 Q HA -0.180 4.168 4.340 0.013 0.000 0.201 18 Q C 1.241 177.225 176.000 -0.026 0.000 0.972 18 Q CA 1.711 57.509 55.803 -0.008 0.000 0.847 18 Q CB -0.043 28.673 28.738 -0.037 0.000 0.903 18 Q HN 0.520 nan 8.270 nan 0.000 0.433 19 H N -0.804 118.297 119.070 0.051 0.000 2.357 19 H HA -0.033 4.530 4.556 0.011 0.000 0.301 19 H C 1.748 177.100 175.328 0.039 0.000 1.082 19 H CA 1.660 57.731 56.048 0.039 0.000 1.342 19 H CB 0.065 29.836 29.762 0.016 0.000 1.389 19 H HN 0.191 nan 8.280 nan 0.000 0.511 20 L N -0.066 121.250 121.223 0.156 0.000 2.046 20 L HA -0.196 4.152 4.340 0.013 0.000 0.208 20 L C 2.177 179.103 176.870 0.094 0.000 1.077 20 L CA 0.882 55.786 54.840 0.106 0.000 0.747 20 L CB -0.359 41.748 42.059 0.081 0.000 0.896 20 L HN 0.304 nan 8.230 nan 0.000 0.432 21 L N -0.404 120.863 121.223 0.074 0.000 2.017 21 L HA -0.286 4.062 4.340 0.013 0.000 0.208 21 L C 3.296 180.211 176.870 0.075 0.000 1.073 21 L CA 1.847 56.722 54.840 0.060 0.000 0.745 21 L CB -0.949 41.125 42.059 0.026 0.000 0.894 21 L HN 0.392 nan 8.230 nan 0.000 0.432 22 Q N 0.200 120.045 119.800 0.074 0.000 2.096 22 Q HA -0.203 4.144 4.340 0.013 0.000 0.204 22 Q C 2.079 178.173 176.000 0.157 0.000 0.982 22 Q CA 2.005 57.865 55.803 0.095 0.000 0.850 22 Q CB -1.038 27.752 28.738 0.085 0.000 0.901 22 Q HN 0.578 nan 8.270 nan 0.000 0.422 23 L N 0.957 122.269 121.223 0.148 0.000 2.056 23 L HA -0.137 4.211 4.340 0.013 0.000 0.207 23 L C 3.092 180.108 176.870 0.243 0.000 1.078 23 L CA 1.978 56.928 54.840 0.184 0.000 0.749 23 L CB -0.682 41.448 42.059 0.119 0.000 0.901 23 L HN 0.708 nan 8.230 nan 0.000 0.433 24 T N -3.373 111.285 114.554 0.174 0.000 2.821 24 T HA -0.114 4.244 4.350 0.013 0.000 0.267 24 T C 1.832 176.643 174.700 0.184 0.000 1.046 24 T CA 1.064 63.261 62.100 0.160 0.000 1.139 24 T CB -0.697 68.244 68.868 0.122 0.000 0.871 24 T HN 0.064 nan 8.240 nan 0.000 0.454 25 V N 0.006 120.037 119.914 0.194 0.000 2.295 25 V HA -0.104 4.024 4.120 0.013 0.000 0.246 25 V C 2.232 178.461 176.094 0.225 0.000 1.049 25 V CA 1.834 64.267 62.300 0.222 0.000 1.024 25 V CB -0.915 30.980 31.823 0.120 0.000 0.648 25 V HN 0.709 nan 8.190 nan 0.000 0.447 26 W N 1.259 122.597 121.300 0.064 0.000 2.338 26 W HA -0.114 4.547 4.660 0.003 0.000 0.304 26 W C 2.321 178.853 176.519 0.022 0.000 1.212 26 W CA 1.955 59.325 57.345 0.041 0.000 1.264 26 W CB -0.722 28.758 29.460 0.033 0.000 1.142 26 W HN 0.247 nan 8.180 nan 0.000 0.512 27 G N 0.481 109.364 108.800 0.137 0.000 2.418 27 G HA2 -0.274 3.694 3.960 0.013 0.000 0.217 27 G HA3 -0.274 3.694 3.960 0.013 0.000 0.217 27 G C 1.516 176.307 174.900 -0.183 0.000 1.158 27 G CA 1.369 46.439 45.100 -0.050 0.000 0.771 27 G HN 0.343 nan 8.290 nan 0.000 0.545 28 I N 0.304 120.812 120.570 -0.102 0.000 2.226 28 I HA -0.151 4.027 4.170 0.013 0.000 0.245 28 I C 2.785 178.675 176.117 -0.379 0.000 1.100 28 I CA 1.155 62.334 61.300 -0.202 0.000 1.374 28 I CB -0.135 37.798 38.000 -0.112 0.000 1.057 28 I HN 0.115 nan 8.210 nan 0.000 0.413 29 K N 0.242 120.449 120.400 -0.321 0.000 2.097 29 K HA -0.191 4.137 4.320 0.013 0.000 0.206 29 K C 2.180 178.510 176.600 -0.450 0.000 1.049 29 K CA 1.046 57.098 56.287 -0.391 0.000 0.933 29 K CB -0.098 32.251 32.500 -0.252 0.000 0.717 29 K HN 0.332 nan 8.250 nan 0.000 0.442 30 Q N 0.579 120.055 119.800 -0.540 0.000 2.119 30 Q HA -0.070 4.278 4.340 0.013 0.000 0.201 30 Q C 2.200 178.003 176.000 -0.329 0.000 0.972 30 Q CA 1.094 56.594 55.803 -0.505 0.000 0.847 30 Q CB -0.046 28.278 28.738 -0.690 0.000 0.903 30 Q HN 0.384 nan 8.270 nan 0.000 0.433 31 L N 1.035 122.077 121.223 -0.302 0.000 2.156 31 L HA -0.153 4.195 4.340 0.013 0.000 0.208 31 L C 2.071 178.811 176.870 -0.217 0.000 1.095 31 L CA 0.775 55.485 54.840 -0.218 0.000 0.770 31 L CB -0.444 41.507 42.059 -0.180 0.000 0.914 31 L HN 0.290 nan 8.230 nan 0.000 0.439 32 Q N 0.135 119.737 119.800 -0.330 0.000 2.476 32 Q HA 0.268 4.615 4.340 0.013 0.000 0.215 32 Q C 0.306 176.196 176.000 -0.183 0.000 0.966 32 Q CA 0.398 56.018 55.803 -0.306 0.000 0.976 32 Q CB -0.132 28.173 28.738 -0.723 0.000 0.988 32 Q HN 0.395 nan 8.270 nan 0.000 0.526 40 G N 0.310 109.143 108.800 0.054 0.000 2.258 40 G HA2 -0.302 3.666 3.960 0.013 0.000 0.233 40 G HA3 -0.302 3.666 3.960 0.013 0.000 0.233 40 G C 0.826 175.639 174.900 -0.145 0.000 1.006 40 G CA 0.625 45.672 45.100 -0.090 0.000 0.620 40 G HN 0.848 nan 8.290 nan 0.000 0.511 41 W N 0.804 122.123 121.300 0.031 0.000 3.239 41 W HA 0.598 5.263 4.660 0.009 0.000 0.368 41 W C 2.155 178.778 176.519 0.172 0.000 1.154 41 W CA 0.159 57.559 57.345 0.092 0.000 1.860 41 W CB -0.119 29.375 29.460 0.057 0.000 1.094 41 W HN 0.290 nan 8.180 nan 0.000 0.643 42 M N 0.713 120.477 119.600 0.273 0.000 2.080 42 M HA -0.268 4.220 4.480 0.013 0.000 0.260 42 M C 2.260 178.676 176.300 0.194 0.000 1.068 42 M CA 2.174 57.595 55.300 0.203 0.000 1.109 42 M CB 0.024 32.696 32.600 0.120 0.000 1.342 42 M HN -0.015 nan 8.290 nan 0.000 0.405 43 E N -0.349 119.958 120.200 0.179 0.000 2.072 43 E HA -0.236 4.122 4.350 0.013 0.000 0.191 43 E C 1.568 178.301 176.600 0.223 0.000 0.985 43 E CA 1.915 58.407 56.400 0.153 0.000 0.801 43 E CB -0.726 29.043 29.700 0.115 0.000 0.750 43 E HN 0.672 nan 8.360 nan 0.000 0.452 44 W N 1.575 122.958 121.300 0.137 0.000 2.335 44 W HA -0.202 4.464 4.660 0.010 0.000 0.311 44 W C 1.617 178.234 176.519 0.162 0.000 1.213 44 W CA 2.248 59.708 57.345 0.192 0.000 1.274 44 W CB -0.411 29.274 29.460 0.375 0.000 1.148 44 W HN 0.101 nan 8.180 nan 0.000 0.498 45 D N -0.509 120.099 120.400 0.347 0.000 2.104 45 D HA -0.244 4.404 4.640 0.013 0.000 0.194 45 D C 2.151 178.435 176.300 -0.028 0.000 0.994 45 D CA 1.871 55.938 54.000 0.111 0.000 0.830 45 D CB -0.667 40.255 40.800 0.203 0.000 0.959 45 D HN 0.241 nan 8.370 nan 0.000 0.452 46 R N 0.741 121.257 120.500 0.026 0.000 2.083 46 R HA -0.154 4.194 4.340 0.013 0.000 0.237 46 R C 1.850 178.110 176.300 -0.066 0.000 1.137 46 R CA 1.286 57.377 56.100 -0.015 0.000 0.951 46 R CB 0.104 30.412 30.300 0.014 0.000 0.851 46 R HN 0.035 nan 8.270 nan 0.000 0.434 47 E N 0.714 120.881 120.200 -0.054 0.000 2.047 47 E HA -0.169 4.189 4.350 0.013 0.000 0.191 47 E C 2.108 178.675 176.600 -0.054 0.000 0.987 47 E CA 0.839 57.225 56.400 -0.024 0.000 0.799 47 E CB -0.212 29.524 29.700 0.061 0.000 0.752 47 E HN 0.374 nan 8.360 nan 0.000 0.449 48 I N 2.163 122.574 120.570 -0.264 0.000 2.163 48 I HA -0.268 3.910 4.170 0.013 0.000 0.243 48 I C 1.837 177.839 176.117 -0.192 0.000 1.085 48 I CA 1.175 62.274 61.300 -0.335 0.000 1.347 48 I CB -1.151 36.442 38.000 -0.678 0.000 1.044 48 I HN 0.096 nan 8.210 nan 0.000 0.408 49 N N 1.387 119.984 118.700 -0.171 0.000 2.104 49 N HA -0.171 4.577 4.740 0.013 0.000 0.190 49 N C 1.537 176.962 175.510 -0.142 0.000 1.024 49 N CA 1.228 54.199 53.050 -0.131 0.000 0.853 49 N CB -0.578 37.855 38.487 -0.089 0.000 1.008 49 N HN 0.391 nan 8.380 nan 0.000 0.424 50 N N 0.284 118.883 118.700 -0.168 0.000 2.106 50 N HA -0.110 4.638 4.740 0.013 0.000 0.188 50 N C 1.642 176.979 175.510 -0.288 0.000 1.029 50 N CA 0.904 53.806 53.050 -0.247 0.000 0.848 50 N CB -0.594 37.688 38.487 -0.342 0.000 1.007 50 N HN 0.351 nan 8.380 nan 0.000 0.423 51 Y N 1.179 121.403 120.300 -0.127 0.000 2.373 51 Y HA -0.013 4.552 4.550 0.024 0.000 0.293 51 Y C 2.475 178.279 175.900 -0.160 0.000 1.129 51 Y CA 0.873 58.900 58.100 -0.122 0.000 1.226 51 Y CB -0.534 37.856 38.460 -0.117 0.000 1.000 51 Y HN 0.040 nan 8.280 nan 0.000 0.549 52 T N -1.322 113.176 114.554 -0.093 0.000 2.812 52 T HA -0.136 4.222 4.350 0.013 0.000 0.264 52 T C 2.173 176.636 174.700 -0.395 0.000 1.042 52 T CA 1.615 63.551 62.100 -0.273 0.000 1.140 52 T CB -0.284 68.399 68.868 -0.308 0.000 0.870 52 T HN 0.240 nan 8.240 nan 0.000 0.445 53 S N 1.374 116.931 115.700 -0.239 0.000 2.383 53 S HA -0.015 4.463 4.470 0.013 0.000 0.227 53 S C 1.912 176.475 174.600 -0.061 0.000 1.026 53 S CA 0.554 58.673 58.200 -0.134 0.000 0.981 53 S CB -0.434 62.714 63.200 -0.086 0.000 0.818 53 S HN 0.240 nan 8.310 nan 0.000 0.472 54 L N 2.202 123.380 121.223 -0.075 0.000 1.994 54 L HA -0.024 4.324 4.340 0.013 0.000 0.208 54 L C 2.388 179.267 176.870 0.016 0.000 1.071 54 L CA 2.060 56.882 54.840 -0.029 0.000 0.745 54 L CB -1.246 40.794 42.059 -0.032 0.000 0.892 54 L HN 0.238 nan 8.230 nan 0.000 0.431 55 A N -1.412 121.416 122.820 0.014 0.000 1.883 55 A HA -0.285 4.042 4.320 0.013 0.000 0.217 55 A C 2.219 179.862 177.584 0.099 0.000 1.186 55 A CA 1.994 54.054 52.037 0.039 0.000 0.624 55 A CB -1.206 17.801 19.000 0.011 0.000 0.822 55 A HN 0.738 nan 8.150 nan 0.000 0.444 56 H N -0.082 118.975 119.070 -0.021 0.000 2.319 56 H HA -0.151 4.410 4.556 0.008 0.000 0.299 56 H C 2.792 178.106 175.328 -0.023 0.000 1.092 56 H CA 1.579 57.608 56.048 -0.032 0.000 1.302 56 H CB 0.064 29.804 29.762 -0.036 0.000 1.373 56 H HN 0.729 nan 8.280 nan 0.000 0.497 57 S N 0.771 116.542 115.700 0.118 0.000 2.382 57 S HA -0.140 4.338 4.470 0.013 0.000 0.228 57 S C 2.156 176.777 174.600 0.036 0.000 1.027 57 S CA 0.949 59.182 58.200 0.054 0.000 0.991 57 S CB -0.613 62.606 63.200 0.031 0.000 0.823 57 S HN 0.290 nan 8.310 nan 0.000 0.469 58 L N 0.495 121.742 121.223 0.040 0.000 2.093 58 L HA -0.024 4.324 4.340 0.013 0.000 0.208 58 L C 2.587 179.473 176.870 0.026 0.000 1.085 58 L CA 0.769 55.626 54.840 0.029 0.000 0.755 58 L CB -0.480 41.598 42.059 0.032 0.000 0.904 58 L HN 0.293 nan 8.230 nan 0.000 0.435 59 I N 0.053 120.644 120.570 0.034 0.000 2.142 59 I HA -0.263 3.915 4.170 0.013 0.000 0.240 59 I C 2.469 178.588 176.117 0.003 0.000 1.078 59 I CA 1.587 62.898 61.300 0.018 0.000 1.343 59 I CB -1.102 36.907 38.000 0.015 0.000 1.046 59 I HN 0.343 nan 8.210 nan 0.000 0.405 60 E N 0.358 120.556 120.200 -0.003 0.000 2.118 60 E HA -0.274 4.084 4.350 0.013 0.000 0.195 60 E C 2.098 178.696 176.600 -0.004 0.000 0.992 60 E CA 1.350 57.743 56.400 -0.013 0.000 0.804 60 E CB -0.145 29.544 29.700 -0.017 0.000 0.741 60 E HN 0.518 nan 8.360 nan 0.000 0.458 61 E N 0.453 120.655 120.200 0.003 0.000 2.110 61 E HA -0.159 4.199 4.350 0.013 0.000 0.193 61 E C 1.935 178.537 176.600 0.003 0.000 0.988 61 E CA 1.227 57.629 56.400 0.004 0.000 0.804 61 E CB 0.139 29.843 29.700 0.007 0.000 0.745 61 E HN 0.036 nan 8.360 nan 0.000 0.458 62 S N 0.604 116.307 115.700 0.005 0.000 2.368 62 S HA -0.148 4.330 4.470 0.013 0.000 0.224 62 S C 1.895 176.497 174.600 0.003 0.000 1.029 62 S CA 1.026 59.229 58.200 0.005 0.000 0.988 62 S CB -0.167 63.038 63.200 0.008 0.000 0.838 62 S HN 0.330 nan 8.310 nan 0.000 0.462 63 Q N 1.277 121.077 119.800 0.000 0.000 2.084 63 Q HA -0.115 4.233 4.340 0.013 0.000 0.202 63 Q C 2.179 178.178 176.000 -0.002 0.000 0.978 63 Q CA 1.120 56.922 55.803 -0.002 0.000 0.844 63 Q CB -0.277 28.458 28.738 -0.006 0.000 0.898 63 Q HN 0.465 nan 8.270 nan 0.000 0.426 64 N N 0.174 118.872 118.700 -0.003 0.000 2.188 64 N HA -0.185 4.563 4.740 0.013 0.000 0.184 64 N C 1.917 177.427 175.510 -0.001 0.000 1.018 64 N CA 1.342 54.390 53.050 -0.003 0.000 0.858 64 N CB 0.066 38.551 38.487 -0.003 0.000 0.989 64 N HN 0.116 nan 8.380 nan 0.000 0.426 65 Q N 0.428 120.228 119.800 0.000 0.000 2.119 65 Q HA -0.005 4.343 4.340 0.013 0.000 0.201 65 Q C 0.901 176.902 176.000 0.001 0.000 0.972 65 Q CA 1.049 56.853 55.803 0.001 0.000 0.847 65 Q CB -0.169 28.570 28.738 0.002 0.000 0.903 65 Q HN 0.589 nan 8.270 nan 0.000 0.433 66 Q N 0.000 119.801 119.800 0.002 0.000 0.000 66 Q HA 0.000 4.348 4.340 0.013 0.000 0.000 66 Q CA 0.000 55.804 55.803 0.002 0.000 0.000 66 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 66 Q HN 0.000 nan 8.270 nan 0.000 0.000