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 1k33_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQXXXXGRGG WMEWDREANN DATA SEQUENCE YTSLIHSLIE ESQNQQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.202 58.200 0.002 0.000 1.107 1 S CB 0.000 nan 63.200 nan 0.000 0.593 2 G N 0.779 109.580 108.800 0.002 0.000 2.621 2 G HA2 0.608 4.577 3.960 0.015 0.000 0.271 2 G HA3 0.608 4.577 3.960 0.015 0.000 0.271 2 G C 1.381 176.283 174.900 0.003 0.000 1.236 2 G CA 0.647 45.748 45.100 0.002 0.000 0.958 2 G HN 1.462 nan 8.290 nan 0.000 0.512 3 I N -0.990 119.582 120.570 0.002 0.000 2.202 3 I HA -0.043 4.136 4.170 0.015 0.000 0.242 3 I C 2.904 179.023 176.117 0.003 0.000 1.091 3 I CA 2.249 63.550 61.300 0.002 0.000 1.368 3 I CB -1.273 36.728 38.000 0.002 0.000 1.058 3 I HN 0.362 nan 8.210 nan 0.000 0.410 4 V N 0.513 120.429 119.914 0.003 0.000 2.287 4 V HA -0.356 3.773 4.120 0.015 0.000 0.248 4 V C 2.700 178.797 176.094 0.004 0.000 1.053 4 V CA 2.531 64.833 62.300 0.003 0.000 1.027 4 V CB -0.944 30.881 31.823 0.003 0.000 0.646 4 V HN 0.822 nan 8.190 nan 0.000 0.447 5 Q N 0.602 120.404 119.800 0.004 0.000 2.096 5 Q HA -0.278 4.071 4.340 0.015 0.000 0.204 5 Q C 2.158 178.162 176.000 0.006 0.000 0.982 5 Q CA 2.416 58.222 55.803 0.005 0.000 0.850 5 Q CB -0.558 28.183 28.738 0.005 0.000 0.901 5 Q HN 0.654 nan 8.270 nan 0.000 0.422 6 Q N -0.005 119.798 119.800 0.005 0.000 2.084 6 Q HA -0.151 4.198 4.340 0.015 0.000 0.202 6 Q C 2.036 178.040 176.000 0.006 0.000 0.978 6 Q CA 2.073 57.880 55.803 0.006 0.000 0.844 6 Q CB -0.171 28.569 28.738 0.004 0.000 0.898 6 Q HN 0.631 nan 8.270 nan 0.000 0.426 7 Q N -0.456 119.348 119.800 0.005 0.000 2.124 7 Q HA -0.137 4.212 4.340 0.015 0.000 0.202 7 Q C 1.739 177.742 176.000 0.006 0.000 0.977 7 Q CA 1.370 57.176 55.803 0.005 0.000 0.850 7 Q CB -0.080 28.660 28.738 0.004 0.000 0.901 7 Q HN 0.499 nan 8.270 nan 0.000 0.429 8 N N 0.548 119.253 118.700 0.007 0.000 2.188 8 N HA -0.105 4.644 4.740 0.015 0.000 0.184 8 N C 1.328 176.845 175.510 0.012 0.000 1.018 8 N CA 0.883 53.939 53.050 0.009 0.000 0.858 8 N CB -0.342 38.151 38.487 0.009 0.000 0.989 8 N HN 0.288 nan 8.380 nan 0.000 0.426 9 N N 1.498 120.206 118.700 0.012 0.000 2.084 9 N HA -0.054 4.695 4.740 0.015 0.000 0.190 9 N C 2.005 177.525 175.510 0.017 0.000 1.030 9 N CA 0.577 53.637 53.050 0.015 0.000 0.849 9 N CB -0.490 38.005 38.487 0.013 0.000 1.012 9 N HN 0.262 nan 8.380 nan 0.000 0.423 10 L N 0.442 121.672 121.223 0.012 0.000 2.046 10 L HA -0.141 4.208 4.340 0.015 0.000 0.208 10 L C 2.335 179.212 176.870 0.011 0.000 1.077 10 L CA 0.647 55.494 54.840 0.011 0.000 0.747 10 L CB -0.440 41.623 42.059 0.007 0.000 0.896 10 L HN 0.132 nan 8.230 nan 0.000 0.432 11 L N -0.011 121.217 121.223 0.009 0.000 2.046 11 L HA -0.168 4.181 4.340 0.015 0.000 0.208 11 L C 2.718 179.596 176.870 0.012 0.000 1.077 11 L CA 1.661 56.505 54.840 0.007 0.000 0.747 11 L CB -0.542 41.520 42.059 0.006 0.000 0.896 11 L HN 0.080 nan 8.230 nan 0.000 0.432 12 R N -0.528 119.985 120.500 0.022 0.000 2.096 12 R HA -0.105 4.244 4.340 0.015 0.000 0.235 12 R C 2.211 178.537 176.300 0.044 0.000 1.127 12 R CA 1.205 57.327 56.100 0.036 0.000 0.968 12 R CB -0.620 29.703 30.300 0.038 0.000 0.861 12 R HN 0.541 nan 8.270 nan 0.000 0.440 13 A N 1.298 124.140 122.820 0.036 0.000 1.902 13 A HA -0.134 4.195 4.320 0.015 0.000 0.217 13 A C 2.141 179.742 177.584 0.028 0.000 1.181 13 A CA 1.159 53.221 52.037 0.041 0.000 0.623 13 A CB -0.423 18.597 19.000 0.034 0.000 0.818 13 A HN 0.167 nan 8.150 nan 0.000 0.443 14 I N -0.332 120.244 120.570 0.010 0.000 2.226 14 I HA -0.264 3.915 4.170 0.015 0.000 0.245 14 I C 2.475 178.569 176.117 -0.037 0.000 1.100 14 I CA 1.584 62.877 61.300 -0.011 0.000 1.374 14 I CB -0.417 37.574 38.000 -0.014 0.000 1.057 14 I HN 0.438 nan 8.210 nan 0.000 0.413 15 E N 0.942 121.124 120.200 -0.029 0.000 2.077 15 E HA -0.211 4.148 4.350 0.015 0.000 0.193 15 E C 2.358 178.917 176.600 -0.067 0.000 0.989 15 E CA 1.322 57.679 56.400 -0.073 0.000 0.800 15 E CB -0.220 29.475 29.700 -0.008 0.000 0.746 15 E HN 0.524 nan 8.360 nan 0.000 0.452 16 A N 1.273 124.131 122.820 0.064 0.000 1.898 16 A HA -0.236 4.093 4.320 0.015 0.000 0.216 16 A C 2.066 179.658 177.584 0.013 0.000 1.181 16 A CA 1.312 53.441 52.037 0.153 0.000 0.620 16 A CB -0.406 18.707 19.000 0.188 0.000 0.819 16 A HN 0.163 nan 8.150 nan 0.000 0.442 17 Q N -1.298 118.498 119.800 -0.007 0.000 2.170 17 Q HA -0.241 4.107 4.340 0.015 0.000 0.203 17 Q C 2.283 178.227 176.000 -0.093 0.000 0.976 17 Q CA 1.559 57.344 55.803 -0.030 0.000 0.858 17 Q CB -0.138 28.596 28.738 -0.006 0.000 0.907 17 Q HN 0.712 nan 8.270 nan 0.000 0.433 18 Q N 0.078 119.788 119.800 -0.150 0.000 2.084 18 Q HA -0.187 4.162 4.340 0.015 0.000 0.202 18 Q C 1.691 177.531 176.000 -0.268 0.000 0.978 18 Q CA 1.636 57.317 55.803 -0.203 0.000 0.844 18 Q CB -0.156 28.427 28.738 -0.260 0.000 0.898 18 Q HN 0.484 nan 8.270 nan 0.000 0.426 19 H N -0.570 118.317 119.070 -0.305 0.000 2.353 19 H HA -0.119 4.448 4.556 0.017 0.000 0.300 19 H C 1.891 176.894 175.328 -0.542 0.000 1.090 19 H CA 1.588 57.308 56.048 -0.546 0.000 1.327 19 H CB -0.292 28.800 29.762 -1.117 0.000 1.383 19 H HN 0.255 nan 8.280 nan 0.000 0.508 20 L N 0.751 121.769 121.223 -0.340 0.000 2.093 20 L HA -0.083 4.266 4.340 0.015 0.000 0.208 20 L C 2.420 179.250 176.870 -0.066 0.000 1.085 20 L CA 1.096 55.821 54.840 -0.192 0.000 0.755 20 L CB -0.847 41.160 42.059 -0.087 0.000 0.904 20 L HN 0.151 nan 8.230 nan 0.000 0.435 21 L N -1.109 120.083 121.223 -0.050 0.000 2.046 21 L HA -0.260 4.089 4.340 0.015 0.000 0.208 21 L C 2.588 179.491 176.870 0.056 0.000 1.077 21 L CA 1.432 56.280 54.840 0.013 0.000 0.747 21 L CB -0.218 41.835 42.059 -0.009 0.000 0.896 21 L HN 0.432 nan 8.230 nan 0.000 0.432 22 Q N -0.543 119.268 119.800 0.018 0.000 2.167 22 Q HA -0.204 4.145 4.340 0.015 0.000 0.202 22 Q C 2.291 178.404 176.000 0.188 0.000 0.970 22 Q CA 1.173 57.024 55.803 0.080 0.000 0.855 22 Q CB -0.030 28.724 28.738 0.027 0.000 0.911 22 Q HN 0.527 nan 8.270 nan 0.000 0.438 23 L N 0.232 121.539 121.223 0.140 0.000 2.046 23 L HA -0.188 4.161 4.340 0.015 0.000 0.208 23 L C 2.747 180.027 176.870 0.683 0.000 1.077 23 L CA 1.651 56.668 54.840 0.295 0.000 0.747 23 L CB -0.806 41.200 42.059 -0.089 0.000 0.896 23 L HN 0.411 nan 8.230 nan 0.000 0.432 24 T N -3.569 111.261 114.554 0.461 0.000 2.821 24 T HA -0.107 4.251 4.350 0.015 0.000 0.267 24 T C 1.808 176.727 174.700 0.364 0.000 1.046 24 T CA 1.075 63.472 62.100 0.495 0.000 1.139 24 T CB -0.662 68.389 68.868 0.305 0.000 0.871 24 T HN 0.072 nan 8.240 nan 0.000 0.454 25 V N -0.101 119.986 119.914 0.288 0.000 2.343 25 V HA -0.081 4.048 4.120 0.015 0.000 0.247 25 V C 2.221 178.466 176.094 0.253 0.000 1.051 25 V CA 1.750 64.177 62.300 0.212 0.000 1.036 25 V CB -0.909 31.013 31.823 0.166 0.000 0.654 25 V HN 0.701 nan 8.190 nan 0.000 0.451 26 W N 1.260 122.664 121.300 0.174 0.000 2.358 26 W HA -0.079 4.583 4.660 0.003 0.000 0.303 26 W C 2.331 178.933 176.519 0.139 0.000 1.208 26 W CA 1.869 59.307 57.345 0.154 0.000 1.274 26 W CB -0.649 28.932 29.460 0.201 0.000 1.138 26 W HN 0.244 nan 8.180 nan 0.000 0.515 27 G N 0.597 109.677 108.800 0.467 0.000 2.418 27 G HA2 -0.284 3.685 3.960 0.015 0.000 0.217 27 G HA3 -0.284 3.685 3.960 0.015 0.000 0.217 27 G C 1.497 176.416 174.900 0.032 0.000 1.158 27 G CA 1.398 46.607 45.100 0.182 0.000 0.771 27 G HN 0.343 nan 8.290 nan 0.000 0.545 28 I N 0.257 120.859 120.570 0.053 0.000 2.226 28 I HA -0.144 4.035 4.170 0.015 0.000 0.245 28 I C 2.803 178.879 176.117 -0.068 0.000 1.100 28 I CA 1.120 62.420 61.300 -0.000 0.000 1.374 28 I CB -0.136 37.882 38.000 0.031 0.000 1.057 28 I HN 0.116 nan 8.210 nan 0.000 0.413 29 K N 0.313 120.643 120.400 -0.117 0.000 2.103 29 K HA -0.204 4.125 4.320 0.015 0.000 0.207 29 K C 2.146 178.580 176.600 -0.277 0.000 1.048 29 K CA 1.125 57.301 56.287 -0.185 0.000 0.930 29 K CB -0.097 32.273 32.500 -0.217 0.000 0.716 29 K HN 0.306 nan 8.250 nan 0.000 0.444 30 Q N 0.496 120.035 119.800 -0.435 0.000 2.224 30 Q HA -0.065 4.284 4.340 0.015 0.000 0.203 30 Q C 2.033 177.915 176.000 -0.196 0.000 0.970 30 Q CA 1.065 56.587 55.803 -0.469 0.000 0.865 30 Q CB -0.095 28.155 28.738 -0.813 0.000 0.922 30 Q HN 0.383 nan 8.270 nan 0.000 0.445 31 L N 0.498 121.671 121.223 -0.083 0.000 2.492 31 L HA -0.030 4.319 4.340 0.015 0.000 0.223 31 L C 1.173 178.016 176.870 -0.045 0.000 1.132 31 L CA 0.099 54.929 54.840 -0.017 0.000 0.850 31 L CB -0.079 41.977 42.059 -0.005 0.000 0.966 31 L HN 0.204 nan 8.230 nan 0.000 0.454 38 R N -0.521 120.157 120.500 0.297 0.000 1.196 38 R HA -0.263 4.086 4.340 0.015 0.000 0.018 38 R C 3.173 179.641 176.300 0.280 0.000 0.961 38 R CA 3.189 59.444 56.100 0.258 0.000 1.985 38 R CB -2.345 nan 30.300 nan 0.000 0.134 38 R HN 2.090 nan 8.270 nan 0.000 0.731 39 G N -0.130 108.776 108.800 0.177 0.000 2.450 39 G HA2 0.136 4.105 3.960 0.015 0.000 0.220 39 G HA3 0.136 4.105 3.960 0.015 0.000 0.220 39 G C 2.016 177.001 174.900 0.142 0.000 1.130 39 G CA 1.537 46.721 45.100 0.139 0.000 0.760 39 G HN 1.813 nan 8.290 nan 0.000 0.557 40 G N -0.865 108.012 108.800 0.128 0.000 2.598 40 G HA2 -0.035 3.934 3.960 0.015 0.000 0.215 40 G HA3 -0.035 3.934 3.960 0.015 0.000 0.215 40 G C 1.121 176.018 174.900 -0.004 0.000 1.131 40 G CA 0.029 45.141 45.100 0.020 0.000 0.785 40 G HN 0.498 nan 8.290 nan 0.000 0.539 41 W N -0.318 121.049 121.300 0.112 0.000 3.278 41 W HA 0.420 5.084 4.660 0.008 0.000 0.308 41 W C 2.202 178.855 176.519 0.224 0.000 1.253 41 W CA -0.724 56.727 57.345 0.176 0.000 1.759 41 W CB 0.063 29.589 29.460 0.110 0.000 1.093 41 W HN 0.087 nan 8.180 nan 0.000 0.648 42 M N 0.777 120.571 119.600 0.322 0.000 2.082 42 M HA -0.288 4.201 4.480 0.015 0.000 0.258 42 M C 2.225 178.647 176.300 0.204 0.000 1.069 42 M CA 2.293 57.730 55.300 0.230 0.000 1.102 42 M CB -0.017 32.667 32.600 0.141 0.000 1.336 42 M HN -0.022 nan 8.290 nan 0.000 0.404 43 E N -0.474 119.832 120.200 0.176 0.000 2.072 43 E HA -0.232 4.127 4.350 0.015 0.000 0.191 43 E C 1.601 178.297 176.600 0.160 0.000 0.985 43 E CA 1.895 58.362 56.400 0.110 0.000 0.801 43 E CB -0.741 28.987 29.700 0.046 0.000 0.750 43 E HN 0.686 nan 8.360 nan 0.000 0.452 44 W N 1.496 122.857 121.300 0.103 0.000 2.335 44 W HA -0.180 4.483 4.660 0.006 0.000 0.311 44 W C 1.565 178.196 176.519 0.188 0.000 1.213 44 W CA 2.118 59.568 57.345 0.175 0.000 1.274 44 W CB -0.232 29.490 29.460 0.436 0.000 1.148 44 W HN 0.092 nan 8.180 nan 0.000 0.498 45 D N -0.397 120.308 120.400 0.508 0.000 2.104 45 D HA -0.240 4.409 4.640 0.015 0.000 0.194 45 D C 2.109 178.431 176.300 0.036 0.000 0.994 45 D CA 1.793 55.958 54.000 0.276 0.000 0.830 45 D CB -0.680 40.299 40.800 0.298 0.000 0.959 45 D HN 0.256 nan 8.370 nan 0.000 0.452 46 R N 0.845 121.372 120.500 0.044 0.000 2.080 46 R HA -0.158 4.191 4.340 0.015 0.000 0.236 46 R C 1.930 178.167 176.300 -0.105 0.000 1.137 46 R CA 1.329 57.412 56.100 -0.027 0.000 0.943 46 R CB 0.088 30.379 30.300 -0.015 0.000 0.846 46 R HN 0.030 nan 8.270 nan 0.000 0.431 47 E N 0.417 120.542 120.200 -0.125 0.000 2.051 47 E HA -0.173 4.186 4.350 0.015 0.000 0.192 47 E C 1.963 178.484 176.600 -0.131 0.000 0.991 47 E CA 1.366 57.679 56.400 -0.145 0.000 0.799 47 E CB -0.415 29.224 29.700 -0.102 0.000 0.748 47 E HN 0.500 nan 8.360 nan 0.000 0.449 48 A N 2.144 124.772 122.820 -0.321 0.000 1.908 48 A HA -0.225 4.104 4.320 0.015 0.000 0.218 48 A C 1.956 179.435 177.584 -0.176 0.000 1.181 48 A CA 1.762 53.585 52.037 -0.357 0.000 0.627 48 A CB -0.525 18.032 19.000 -0.738 0.000 0.818 48 A HN 0.162 nan 8.150 nan 0.000 0.445 49 N N 0.552 119.159 118.700 -0.155 0.000 2.142 49 N HA -0.117 4.631 4.740 0.015 0.000 0.186 49 N C 1.399 176.822 175.510 -0.146 0.000 1.023 49 N CA 1.369 54.346 53.050 -0.122 0.000 0.852 49 N CB -0.587 37.850 38.487 -0.082 0.000 0.998 49 N HN 0.468 nan 8.380 nan 0.000 0.424 50 N N 0.408 119.000 118.700 -0.180 0.000 2.142 50 N HA -0.101 4.647 4.740 0.015 0.000 0.186 50 N C 1.701 177.045 175.510 -0.276 0.000 1.023 50 N CA 0.832 53.732 53.050 -0.251 0.000 0.852 50 N CB -0.516 37.764 38.487 -0.344 0.000 0.998 50 N HN 0.408 nan 8.380 nan 0.000 0.424 51 Y N 1.096 121.307 120.300 -0.148 0.000 2.293 51 Y HA -0.087 4.483 4.550 0.035 0.000 0.291 51 Y C 2.518 178.339 175.900 -0.132 0.000 1.137 51 Y CA 1.059 59.088 58.100 -0.118 0.000 1.202 51 Y CB -0.283 38.115 38.460 -0.103 0.000 0.990 51 Y HN 0.043 nan 8.280 nan 0.000 0.537 52 T N -1.056 113.468 114.554 -0.050 0.000 2.746 52 T HA -0.181 4.178 4.350 0.015 0.000 0.267 52 T C 2.090 176.536 174.700 -0.423 0.000 1.039 52 T CA 1.699 63.672 62.100 -0.212 0.000 1.142 52 T CB -0.353 68.366 68.868 -0.248 0.000 0.866 52 T HN 0.256 nan 8.240 nan 0.000 0.444 53 S N 1.273 116.791 115.700 -0.304 0.000 2.383 53 S HA -0.009 4.470 4.470 0.015 0.000 0.227 53 S C 1.927 176.471 174.600 -0.092 0.000 1.026 53 S CA 0.565 58.625 58.200 -0.234 0.000 0.981 53 S CB -0.432 62.681 63.200 -0.145 0.000 0.818 53 S HN 0.279 nan 8.310 nan 0.000 0.472 54 L N 2.032 123.211 121.223 -0.073 0.000 2.017 54 L HA 0.019 4.368 4.340 0.015 0.000 0.208 54 L C 1.881 178.784 176.870 0.056 0.000 1.073 54 L CA 1.625 56.459 54.840 -0.009 0.000 0.745 54 L CB -0.568 41.486 42.059 -0.008 0.000 0.894 54 L HN 0.265 nan 8.230 nan 0.000 0.432 55 I N -1.104 119.514 120.570 0.079 0.000 2.286 55 I HA -0.300 3.879 4.170 0.015 0.000 0.248 55 I C 2.391 178.625 176.117 0.195 0.000 1.115 55 I CA 0.950 62.327 61.300 0.129 0.000 1.392 55 I CB -0.585 37.498 38.000 0.138 0.000 1.065 55 I HN 0.351 nan 8.210 nan 0.000 0.418 56 H N 0.583 119.667 119.070 0.023 0.000 2.352 56 H HA -0.152 4.406 4.556 0.005 0.000 0.299 56 H C 2.629 177.963 175.328 0.010 0.000 1.097 56 H CA 1.708 57.764 56.048 0.014 0.000 1.311 56 H CB -0.640 29.127 29.762 0.008 0.000 1.377 56 H HN 0.391 nan 8.280 nan 0.000 0.504 57 S N 0.071 115.858 115.700 0.144 0.000 2.383 57 S HA -0.098 4.380 4.470 0.015 0.000 0.227 57 S C 2.265 176.899 174.600 0.056 0.000 1.026 57 S CA 1.043 59.287 58.200 0.074 0.000 0.981 57 S CB -0.669 62.558 63.200 0.045 0.000 0.818 57 S HN 0.308 nan 8.310 nan 0.000 0.472 58 L N 0.592 121.853 121.223 0.064 0.000 2.056 58 L HA 0.050 4.399 4.340 0.015 0.000 0.207 58 L C 2.626 179.521 176.870 0.041 0.000 1.078 58 L CA 1.183 56.053 54.840 0.049 0.000 0.749 58 L CB -0.476 41.617 42.059 0.057 0.000 0.901 58 L HN 0.319 nan 8.230 nan 0.000 0.433 59 I N -0.442 120.156 120.570 0.047 0.000 2.202 59 I HA -0.262 3.917 4.170 0.015 0.000 0.242 59 I C 2.416 178.538 176.117 0.009 0.000 1.091 59 I CA 1.300 62.614 61.300 0.024 0.000 1.368 59 I CB -0.267 37.740 38.000 0.013 0.000 1.058 59 I HN 0.276 nan 8.210 nan 0.000 0.410 60 E N 0.479 120.685 120.200 0.009 0.000 2.118 60 E HA -0.293 4.066 4.350 0.015 0.000 0.195 60 E C 2.052 178.655 176.600 0.006 0.000 0.992 60 E CA 1.297 57.697 56.400 0.001 0.000 0.804 60 E CB -0.135 29.568 29.700 0.004 0.000 0.741 60 E HN 0.476 nan 8.360 nan 0.000 0.458 61 E N 0.531 120.739 120.200 0.013 0.000 2.051 61 E HA -0.194 4.165 4.350 0.015 0.000 0.192 61 E C 2.169 178.774 176.600 0.009 0.000 0.991 61 E CA 1.161 57.568 56.400 0.012 0.000 0.799 61 E CB -0.017 29.692 29.700 0.015 0.000 0.748 61 E HN 0.038 nan 8.360 nan 0.000 0.449 62 S N -0.130 115.576 115.700 0.010 0.000 2.382 62 S HA -0.198 4.281 4.470 0.015 0.000 0.228 62 S C 1.936 176.538 174.600 0.003 0.000 1.027 62 S CA 1.458 59.662 58.200 0.008 0.000 0.991 62 S CB -0.119 63.086 63.200 0.010 0.000 0.823 62 S HN 0.319 nan 8.310 nan 0.000 0.469 63 Q N 0.448 120.249 119.800 0.001 0.000 2.084 63 Q HA -0.115 4.234 4.340 0.015 0.000 0.202 63 Q C 2.091 178.090 176.000 -0.002 0.000 0.978 63 Q CA 1.624 57.425 55.803 -0.003 0.000 0.844 63 Q CB -0.317 28.416 28.738 -0.008 0.000 0.898 63 Q HN 0.589 nan 8.270 nan 0.000 0.426 64 N N 0.527 119.227 118.700 -0.000 0.000 2.223 64 N HA -0.167 4.581 4.740 0.015 0.000 0.185 64 N C 1.653 177.163 175.510 0.001 0.000 1.016 64 N CA 1.647 54.697 53.050 0.000 0.000 0.863 64 N CB -0.024 38.464 38.487 0.001 0.000 0.983 64 N HN 0.287 nan 8.380 nan 0.000 0.429 65 Q N -0.258 119.543 119.800 0.002 0.000 2.253 65 Q HA 0.509 4.857 4.340 0.015 0.000 0.210 65 Q C 0.599 176.600 176.000 0.002 0.000 0.907 65 Q CA 0.946 56.750 55.803 0.002 0.000 0.948 65 Q CB -1.223 27.517 28.738 0.004 0.000 1.033 65 Q HN 0.781 nan 8.270 nan 0.000 0.471 66 Q N 0.000 119.800 119.800 0.001 0.000 2.315 66 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 66 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 66 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 66 Q HN 0.000 nan 8.270 nan 0.000 0.481