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 1zxt_1_C DATA FIRST_RESID 5 DATA SEQUENCE VSYTPNSccY GFQQHPPPVQ ILKEWYPTSP AcPKPGVILL TKRGRQIcAD DATA SEQUENCE PSKNWVRQLM QRLPAIAHH 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 5 V HA 0.000 nan 4.120 nan 0.000 0.000 5 V C 0.000 176.216 176.094 0.203 0.000 0.000 5 V CA 0.000 62.396 62.300 0.161 0.000 0.000 5 V CB 0.000 31.887 31.823 0.107 0.000 0.000 6 S N 2.585 118.373 115.700 0.147 0.000 2.100 6 S HA -0.286 4.183 4.470 -0.002 0.000 0.516 6 S C 0.857 175.545 174.600 0.147 0.000 0.932 6 S CA 1.914 60.158 58.200 0.073 0.000 3.200 6 S CB -0.644 62.506 63.200 -0.084 0.000 2.242 6 S HN 1.251 nan 8.310 nan 0.000 0.513 7 Y N 0.388 120.697 120.300 0.014 0.000 2.511 7 Y HA -0.164 4.385 4.550 -0.001 0.000 0.344 7 Y C 1.034 176.946 175.900 0.021 0.000 1.692 7 Y CA 0.818 58.928 58.100 0.018 0.000 1.422 7 Y CB -1.368 37.104 38.460 0.020 0.000 2.058 7 Y HN 0.937 nan 8.280 nan 0.000 0.257 8 T N 3.594 118.326 114.554 0.296 0.000 2.868 8 T HA 0.464 4.813 4.350 -0.002 0.000 0.292 8 T C -2.060 172.718 174.700 0.130 0.000 1.028 8 T CA -1.032 61.172 62.100 0.174 0.000 1.059 8 T CB 0.291 69.272 68.868 0.189 0.000 0.991 8 T HN 0.505 nan 8.240 nan 0.000 0.531 9 P HA 0.340 nan 4.420 nan 0.000 0.274 9 P C -1.049 176.299 177.300 0.080 0.000 1.237 9 P CA -0.487 62.661 63.100 0.080 0.000 0.793 9 P CB 0.478 32.218 31.700 0.067 0.000 0.977 10 N N -0.904 117.842 118.700 0.076 0.000 2.362 10 N HA 0.366 5.105 4.740 -0.002 0.000 0.299 10 N C -0.892 174.668 175.510 0.084 0.000 1.170 10 N CA -0.653 52.440 53.050 0.071 0.000 0.825 10 N CB 1.399 39.921 38.487 0.059 0.000 1.299 10 N HN 0.277 nan 8.380 nan 0.000 0.502 11 S N 0.878 116.624 115.700 0.077 0.000 2.422 11 S HA 0.574 5.043 4.470 -0.002 0.000 0.308 11 S C -1.025 173.619 174.600 0.073 0.000 1.097 11 S CA -0.430 57.823 58.200 0.088 0.000 1.099 11 S CB -0.562 62.691 63.200 0.089 0.000 0.976 11 S HN 0.561 nan 8.310 nan 0.000 0.471 12 c N 3.473 122.120 118.600 0.078 0.000 2.994 12 c HA 0.571 5.140 4.570 -0.002 0.000 0.304 12 c C -0.280 173.749 174.090 -0.101 0.000 1.273 12 c CA -0.978 55.330 56.329 -0.034 0.000 1.537 12 c CB 0.896 43.325 42.510 -0.135 0.000 2.001 12 c HN 0.852 nan 8.230 nan 0.000 0.471 13 c N 1.554 120.002 118.600 -0.253 0.000 2.285 13 c HA 0.351 4.920 4.570 -0.002 0.000 0.335 13 c C 0.626 174.324 174.090 -0.652 0.000 1.267 13 c CA -0.136 55.981 56.329 -0.353 0.000 1.762 13 c CB -1.233 41.060 42.510 -0.362 0.000 2.365 13 c HN 0.975 nan 8.230 nan 0.000 0.527 14 Y N 1.351 121.467 120.300 -0.306 0.000 2.497 14 Y HA 0.331 4.880 4.550 -0.002 0.000 0.265 14 Y C 1.581 177.288 175.900 -0.320 0.000 1.111 14 Y CA 0.755 58.704 58.100 -0.252 0.000 1.288 14 Y CB 0.275 38.656 38.460 -0.131 0.000 1.082 14 Y HN 0.820 nan 8.280 nan 0.000 0.536 15 G N -1.349 107.245 108.800 -0.344 0.000 2.725 15 G HA2 0.563 4.522 3.960 -0.002 0.000 0.288 15 G HA3 0.563 4.522 3.960 -0.002 0.000 0.288 15 G C -1.905 172.626 174.900 -0.616 0.000 1.399 15 G CA -0.548 44.331 45.100 -0.367 0.000 0.859 15 G HN -0.128 nan 8.290 nan 0.000 0.479 16 F N -0.876 119.087 119.950 0.021 0.000 2.576 16 F HA 0.523 5.049 4.527 -0.002 0.000 0.313 16 F C 0.138 175.974 175.800 0.061 0.000 1.078 16 F CA -0.914 57.099 58.000 0.022 0.000 0.921 16 F CB 2.640 41.634 39.000 -0.011 0.000 1.232 16 F HN 0.366 nan 8.300 nan 0.000 0.459 17 Q N 1.808 121.784 119.800 0.294 0.000 2.262 17 Q HA 0.123 4.462 4.340 -0.002 0.000 0.272 17 Q C 0.303 176.492 176.000 0.315 0.000 1.076 17 Q CA 0.622 56.580 55.803 0.260 0.000 0.905 17 Q CB 1.025 29.913 28.738 0.250 0.000 1.182 17 Q HN 0.728 nan 8.270 nan 0.000 0.390 18 Q N 2.545 122.420 119.800 0.125 0.000 2.398 18 Q HA 0.036 4.375 4.340 -0.002 0.000 0.204 18 Q C -0.326 175.511 176.000 -0.272 0.000 0.932 18 Q CA 0.469 56.260 55.803 -0.019 0.000 0.916 18 Q CB 0.426 29.026 28.738 -0.229 0.000 1.024 18 Q HN 0.666 nan 8.270 nan 0.000 0.504 19 H N 0.512 119.542 119.070 -0.066 0.000 2.476 19 H HA 0.302 4.857 4.556 -0.002 0.000 0.328 19 H C -2.396 172.626 175.328 -0.511 0.000 1.073 19 H CA -2.600 53.265 56.048 -0.306 0.000 1.229 19 H CB 0.930 30.594 29.762 -0.163 0.000 1.432 19 H HN -0.065 nan 8.280 nan 0.000 0.477 20 P HA 0.027 nan 4.420 nan 0.000 0.268 20 P C -2.128 175.016 177.300 -0.260 0.000 1.204 20 P CA -0.807 61.779 63.100 -0.858 0.000 0.768 20 P CB 0.161 31.359 31.700 -0.836 0.000 0.842 21 P HA 0.319 nan 4.420 nan 0.000 0.276 21 P C -2.612 174.682 177.300 -0.010 0.000 1.252 21 P CA -1.984 61.111 63.100 -0.008 0.000 0.802 21 P CB -0.722 31.013 31.700 0.059 0.000 1.035 22 P HA 0.012 nan 4.420 nan 0.000 0.267 22 P C 1.140 178.453 177.300 0.022 0.000 1.209 22 P CA -0.020 63.080 63.100 -0.000 0.000 0.763 22 P CB 0.172 31.872 31.700 -0.000 0.000 0.816 23 V N 3.192 123.120 119.914 0.024 0.000 2.469 23 V HA -0.297 3.822 4.120 -0.002 0.000 0.251 23 V C 2.435 178.553 176.094 0.040 0.000 1.064 23 V CA 1.970 64.294 62.300 0.040 0.000 1.066 23 V CB -1.269 30.576 31.823 0.037 0.000 0.667 23 V HN 0.663 nan 8.190 nan 0.000 0.461 24 Q N 0.731 120.549 119.800 0.029 0.000 2.234 24 Q HA -0.223 4.116 4.340 -0.002 0.000 0.206 24 Q C 2.061 178.082 176.000 0.035 0.000 0.980 24 Q CA 2.399 58.219 55.803 0.029 0.000 0.869 24 Q CB -0.239 28.510 28.738 0.020 0.000 0.912 24 Q HN 0.903 nan 8.270 nan 0.000 0.436 25 I N -2.203 118.390 120.570 0.037 0.000 3.793 25 I HA 0.207 4.376 4.170 -0.002 0.000 0.315 25 I C -0.088 176.061 176.117 0.054 0.000 1.275 25 I CA -0.249 61.076 61.300 0.041 0.000 1.214 25 I CB 0.171 38.193 38.000 0.036 0.000 1.018 25 I HN -0.075 nan 8.210 nan 0.000 0.439 26 L N 1.989 123.249 121.223 0.062 0.000 2.292 26 L HA 0.355 4.694 4.340 -0.002 0.000 0.284 26 L C 1.077 177.997 176.870 0.084 0.000 1.065 26 L CA -0.180 54.708 54.840 0.078 0.000 0.806 26 L CB 1.761 43.872 42.059 0.088 0.000 1.175 26 L HN 0.148 nan 8.230 nan 0.000 0.431 27 K N 2.106 122.564 120.400 0.095 0.000 2.240 27 K HA 0.133 4.452 4.320 -0.002 0.000 0.202 27 K C 0.138 176.808 176.600 0.118 0.000 1.053 27 K CA 0.442 56.787 56.287 0.096 0.000 0.973 27 K CB 0.729 33.286 32.500 0.095 0.000 0.924 27 K HN 0.796 nan 8.250 nan 0.000 0.477 28 E N -0.856 119.432 120.200 0.146 0.000 2.439 28 E HA 0.150 4.499 4.350 -0.002 0.000 0.279 28 E C -1.460 175.281 176.600 0.235 0.000 1.077 28 E CA -1.126 55.376 56.400 0.170 0.000 0.849 28 E CB 0.794 30.563 29.700 0.116 0.000 1.408 28 E HN 0.174 nan 8.360 nan 0.000 0.457 29 W N 0.485 121.817 121.300 0.053 0.000 3.029 29 W HA 0.733 5.392 4.660 -0.001 0.000 0.339 29 W C -1.942 174.619 176.519 0.071 0.000 1.198 29 W CA -1.191 56.128 57.345 -0.043 0.000 1.148 29 W CB 0.514 29.922 29.460 -0.087 0.000 1.451 29 W HN 0.698 nan 8.180 nan 0.000 0.564 30 Y N -1.557 118.749 120.300 0.009 0.000 2.552 30 Y HA 0.654 5.203 4.550 -0.001 0.000 0.337 30 Y C -2.967 173.003 175.900 0.117 0.000 1.094 30 Y CA -2.941 55.024 58.100 -0.225 0.000 1.028 30 Y CB 1.171 39.509 38.460 -0.203 0.000 1.321 30 Y HN 0.123 nan 8.280 nan 0.000 0.456 31 P HA 0.159 nan 4.420 nan 0.000 0.274 31 P C -0.119 177.290 177.300 0.181 0.000 1.237 31 P CA -0.103 63.141 63.100 0.241 0.000 0.793 31 P CB 1.459 33.305 31.700 0.242 0.000 0.977 32 T N -1.570 113.054 114.554 0.116 0.000 2.754 32 T HA 0.139 4.488 4.350 -0.002 0.000 0.286 32 T C 0.691 175.437 174.700 0.077 0.000 0.997 32 T CA -0.514 61.645 62.100 0.098 0.000 0.982 32 T CB -0.133 68.766 68.868 0.052 0.000 1.027 32 T HN 0.392 nan 8.240 nan 0.000 0.529 33 S N 1.448 117.182 115.700 0.057 0.000 2.558 33 S HA 0.111 4.580 4.470 -0.002 0.000 0.291 33 S C -1.427 173.188 174.600 0.025 0.000 1.306 33 S CA -1.150 57.073 58.200 0.038 0.000 1.056 33 S CB -0.073 63.145 63.200 0.029 0.000 0.836 33 S HN 0.626 nan 8.310 nan 0.000 0.504 34 P HA 0.118 nan 4.420 nan 0.000 0.233 34 P C 0.849 178.148 177.300 -0.001 0.000 1.167 34 P CA 0.714 63.820 63.100 0.011 0.000 0.770 34 P CB -0.068 31.637 31.700 0.009 0.000 0.837 35 A N -1.181 121.638 122.820 -0.003 0.000 2.121 35 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 35 A C 1.162 178.743 177.584 -0.005 0.000 1.154 35 A CA 0.396 52.428 52.037 -0.008 0.000 0.679 35 A CB -1.363 17.631 19.000 -0.009 0.000 0.795 35 A HN 0.207 nan 8.150 nan 0.000 0.458 36 c N 0.052 118.646 118.600 -0.011 0.000 2.676 36 c HA 0.259 4.828 4.570 -0.002 0.000 0.416 36 c C -0.356 173.706 174.090 -0.048 0.000 1.299 36 c CA -0.494 55.813 56.329 -0.038 0.000 2.048 36 c CB 0.364 42.837 42.510 -0.061 0.000 2.713 36 c HN 0.451 nan 8.230 nan 0.000 0.624 37 P HA -0.072 nan 4.420 nan 0.000 0.218 37 P C -0.244 177.024 177.300 -0.053 0.000 1.149 37 P CA 1.445 64.514 63.100 -0.051 0.000 0.817 37 P CB 0.148 31.819 31.700 -0.048 0.000 0.785 38 K N -0.605 119.744 120.400 -0.085 0.000 2.471 38 K HA 0.391 4.710 4.320 -0.002 0.000 0.252 38 K C -2.793 173.824 176.600 0.027 0.000 0.938 38 K CA -2.306 53.975 56.287 -0.009 0.000 0.796 38 K CB 1.624 34.147 32.500 0.039 0.000 1.161 38 K HN -0.201 nan 8.250 nan 0.000 0.425 39 P HA 0.054 nan 4.420 nan 0.000 0.264 39 P C -0.429 176.905 177.300 0.056 0.000 1.193 39 P CA -0.111 62.997 63.100 0.014 0.000 0.763 39 P CB 0.802 32.484 31.700 -0.031 0.000 0.810 40 G N 1.172 110.018 108.800 0.077 0.000 2.619 40 G HA2 0.634 4.593 3.960 -0.002 0.000 0.296 40 G HA3 0.634 4.593 3.960 -0.002 0.000 0.296 40 G C -1.065 173.868 174.900 0.054 0.000 1.334 40 G CA -0.727 44.464 45.100 0.150 0.000 0.934 40 G HN 0.484 nan 8.290 nan 0.000 0.476 41 V N -1.453 118.469 119.914 0.013 0.000 2.914 41 V HA 0.747 4.866 4.120 -0.002 0.000 0.314 41 V C -0.707 175.347 176.094 -0.068 0.000 1.084 41 V CA -1.310 60.991 62.300 0.001 0.000 0.963 41 V CB 1.997 33.806 31.823 -0.022 0.000 1.025 41 V HN 0.577 nan 8.190 nan 0.000 0.432 42 I N 3.749 124.177 120.570 -0.236 0.000 2.339 42 I HA 0.421 4.590 4.170 -0.002 0.000 0.290 42 I C -0.174 175.781 176.117 -0.269 0.000 0.994 42 I CA -0.583 60.491 61.300 -0.376 0.000 1.191 42 I CB 1.336 38.820 38.000 -0.860 0.000 1.343 42 I HN 0.591 nan 8.210 nan 0.000 0.458 43 L N 6.741 127.905 121.223 -0.098 0.000 2.268 43 L HA 0.295 4.634 4.340 -0.002 0.000 0.289 43 L C -0.138 176.729 176.870 -0.005 0.000 1.064 43 L CA -0.593 54.250 54.840 0.005 0.000 0.824 43 L CB 0.862 42.953 42.059 0.054 0.000 1.202 43 L HN 0.365 nan 8.230 nan 0.000 0.433 44 L N 4.312 125.544 121.223 0.015 0.000 2.305 44 L HA 0.376 4.715 4.340 -0.002 0.000 0.281 44 L C 0.762 177.680 176.870 0.080 0.000 1.085 44 L CA 0.255 55.125 54.840 0.051 0.000 0.813 44 L CB 1.537 43.668 42.059 0.121 0.000 1.157 44 L HN 0.650 nan 8.230 nan 0.000 0.436 45 T N 0.757 115.355 114.554 0.073 0.000 2.874 45 T HA 0.302 4.651 4.350 -0.002 0.000 0.281 45 T C 1.044 175.789 174.700 0.074 0.000 0.994 45 T CA -0.522 61.620 62.100 0.070 0.000 1.015 45 T CB 0.814 69.717 68.868 0.058 0.000 1.028 45 T HN 0.676 nan 8.240 nan 0.000 0.523 46 K N 0.062 120.501 120.400 0.065 0.000 2.211 46 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 46 K C 2.278 178.913 176.600 0.058 0.000 1.047 46 K CA 1.208 57.531 56.287 0.061 0.000 0.935 46 K CB -0.100 32.430 32.500 0.050 0.000 0.728 46 K HN 0.515 nan 8.250 nan 0.000 0.452 47 R N -0.697 119.836 120.500 0.054 0.000 2.310 47 R HA 0.031 4.370 4.340 -0.002 0.000 0.202 47 R C 0.851 177.188 176.300 0.061 0.000 0.933 47 R CA 0.536 56.666 56.100 0.051 0.000 1.054 47 R CB 0.584 30.909 30.300 0.042 0.000 0.985 47 R HN 0.367 nan 8.270 nan 0.000 0.489 48 G N 1.603 110.448 108.800 0.075 0.000 2.144 48 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 48 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 48 G C -0.045 174.908 174.900 0.088 0.000 0.988 48 G CA -0.179 44.979 45.100 0.095 0.000 0.659 48 G HN 0.342 nan 8.290 nan 0.000 0.522 49 R N 0.602 121.143 120.500 0.069 0.000 2.438 49 R HA 0.476 4.814 4.340 -0.002 0.000 0.287 49 R C -0.027 176.304 176.300 0.051 0.000 1.077 49 R CA -0.161 55.974 56.100 0.059 0.000 1.034 49 R CB 0.288 30.618 30.300 0.050 0.000 0.993 49 R HN 0.371 nan 8.270 nan 0.000 0.459 50 Q N 4.551 124.376 119.800 0.042 0.000 2.368 50 Q HA 0.302 4.641 4.340 -0.002 0.000 0.256 50 Q C -0.741 175.266 176.000 0.012 0.000 0.980 50 Q CA -0.195 55.614 55.803 0.010 0.000 0.887 50 Q CB 1.641 30.390 28.738 0.018 0.000 1.221 50 Q HN 0.544 nan 8.270 nan 0.000 0.458 51 I N 2.174 122.749 120.570 0.009 0.000 2.307 51 I HA 0.197 4.366 4.170 -0.002 0.000 0.289 51 I C -0.230 175.911 176.117 0.040 0.000 1.021 51 I CA -0.773 60.554 61.300 0.046 0.000 1.224 51 I CB 1.068 39.115 38.000 0.079 0.000 1.376 51 I HN 0.598 nan 8.210 nan 0.000 0.470 52 c N 6.160 124.797 118.600 0.061 0.000 2.648 52 c HA 0.538 5.107 4.570 -0.002 0.000 0.415 52 c C 0.886 175.123 174.090 0.244 0.000 1.366 52 c CA -0.061 56.335 56.329 0.111 0.000 1.756 52 c CB -1.077 41.447 42.510 0.022 0.000 2.549 52 c HN 0.843 nan 8.230 nan 0.000 0.597 53 A N 3.096 126.048 122.820 0.220 0.000 2.498 53 A HA 0.647 4.966 4.320 -0.002 0.000 0.298 53 A C -1.055 176.333 177.584 -0.327 0.000 1.075 53 A CA -0.386 51.666 52.037 0.025 0.000 0.714 53 A CB 1.069 19.977 19.000 -0.154 0.000 1.299 53 A HN 0.730 nan 8.150 nan 0.000 0.407 54 D N 1.909 121.822 120.400 -0.812 0.000 2.359 54 D HA 0.381 5.020 4.640 -0.002 0.000 0.230 54 D C -1.666 174.202 176.300 -0.720 0.000 1.118 54 D CA -1.896 51.428 54.000 -1.125 0.000 0.844 54 D CB 1.473 41.477 40.800 -1.325 0.000 1.059 54 D HN 0.170 nan 8.370 nan 0.000 0.493 55 P HA -0.081 nan 4.420 nan 0.000 0.239 55 P C 0.822 177.893 177.300 -0.382 0.000 1.184 55 P CA 0.435 63.269 63.100 -0.443 0.000 0.760 55 P CB 0.113 31.614 31.700 -0.332 0.000 0.884 56 S N -1.972 113.503 115.700 -0.375 0.000 2.527 56 S HA 0.051 4.520 4.470 -0.002 0.000 0.222 56 S C 1.003 175.426 174.600 -0.294 0.000 0.985 56 S CA 0.004 58.034 58.200 -0.284 0.000 0.921 56 S CB -0.485 62.575 63.200 -0.233 0.000 0.772 56 S HN -0.048 nan 8.310 nan 0.000 0.529 57 K N 3.060 123.214 120.400 -0.411 0.000 2.276 57 K HA 0.196 4.515 4.320 -0.002 0.000 0.283 57 K C 0.898 177.257 176.600 -0.402 0.000 1.044 57 K CA -0.244 55.791 56.287 -0.420 0.000 0.944 57 K CB 0.523 32.627 32.500 -0.659 0.000 1.012 57 K HN 0.262 nan 8.250 nan 0.000 0.472 58 N N 3.509 122.080 118.700 -0.216 0.000 2.104 58 N HA -0.153 4.586 4.740 -0.002 0.000 0.190 58 N C 1.436 176.884 175.510 -0.104 0.000 1.024 58 N CA 1.379 54.349 53.050 -0.133 0.000 0.853 58 N CB 0.056 38.519 38.487 -0.040 0.000 1.008 58 N HN 0.758 nan 8.380 nan 0.000 0.424 59 W N 1.114 122.351 121.300 -0.105 0.000 2.374 59 W HA -0.046 4.613 4.660 -0.002 0.000 0.288 59 W C 1.426 177.872 176.519 -0.121 0.000 1.218 59 W CA 0.234 57.521 57.345 -0.096 0.000 1.245 59 W CB -0.879 28.535 29.460 -0.078 0.000 1.126 59 W HN -0.156 nan 8.180 nan 0.000 0.545 60 V N 2.231 121.672 119.914 -0.788 0.000 2.323 60 V HA -0.222 3.897 4.120 -0.002 0.000 0.244 60 V C 2.883 178.690 176.094 -0.479 0.000 1.041 60 V CA 2.014 63.819 62.300 -0.824 0.000 1.025 60 V CB -0.938 30.210 31.823 -1.124 0.000 0.656 60 V HN 0.070 nan 8.190 nan 0.000 0.451 61 R N -0.196 120.055 120.500 -0.415 0.000 2.083 61 R HA -0.195 4.144 4.340 -0.002 0.000 0.237 61 R C 2.501 178.656 176.300 -0.240 0.000 1.137 61 R CA 1.608 57.511 56.100 -0.329 0.000 0.951 61 R CB -0.353 29.801 30.300 -0.245 0.000 0.851 61 R HN 0.509 nan 8.270 nan 0.000 0.434 62 Q N 0.588 120.301 119.800 -0.145 0.000 2.096 62 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 62 Q C 2.303 178.265 176.000 -0.064 0.000 0.982 62 Q CA 1.362 57.122 55.803 -0.071 0.000 0.850 62 Q CB -0.336 28.400 28.738 -0.005 0.000 0.901 62 Q HN 0.409 nan 8.270 nan 0.000 0.422 63 L N -0.286 120.905 121.223 -0.053 0.000 2.083 63 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 63 L C 2.544 179.337 176.870 -0.129 0.000 1.083 63 L CA 0.896 55.718 54.840 -0.030 0.000 0.752 63 L CB -0.374 41.710 42.059 0.041 0.000 0.899 63 L HN 0.230 nan 8.230 nan 0.000 0.433 64 M N -0.842 118.561 119.600 -0.328 0.000 2.080 64 M HA -0.287 4.192 4.480 -0.002 0.000 0.260 64 M C 2.411 178.551 176.300 -0.266 0.000 1.068 64 M CA 1.829 56.740 55.300 -0.648 0.000 1.109 64 M CB -0.433 31.521 32.600 -1.077 0.000 1.342 64 M HN 0.252 nan 8.290 nan 0.000 0.405 65 Q N 0.685 120.385 119.800 -0.167 0.000 2.152 65 Q HA -0.199 4.139 4.340 -0.002 0.000 0.206 65 Q C 1.443 177.461 176.000 0.029 0.000 0.985 65 Q CA 1.605 57.383 55.803 -0.042 0.000 0.863 65 Q CB 0.066 28.775 28.738 -0.048 0.000 0.904 65 Q HN 0.476 nan 8.270 nan 0.000 0.422 66 R N -0.545 119.968 120.500 0.021 0.000 2.334 66 R HA 0.278 4.617 4.340 -0.002 0.000 0.220 66 R C -0.197 176.158 176.300 0.092 0.000 0.917 66 R CA -0.107 56.024 56.100 0.051 0.000 1.073 66 R CB 0.437 30.759 30.300 0.035 0.000 1.056 66 R HN 0.152 nan 8.270 nan 0.000 0.506 67 L N 1.124 122.438 121.223 0.151 0.000 2.341 67 L HA 0.509 4.848 4.340 -0.002 0.000 0.267 67 L C -2.336 174.719 176.870 0.309 0.000 1.009 67 L CA -2.693 52.282 54.840 0.226 0.000 0.819 67 L CB 2.039 44.279 42.059 0.301 0.000 1.323 67 L HN -0.186 nan 8.230 nan 0.000 0.425 68 P HA 0.148 nan 4.420 nan 0.000 0.275 68 P C -1.089 176.190 177.300 -0.034 0.000 1.227 68 P CA -0.360 62.807 63.100 0.112 0.000 0.781 68 P CB 0.991 32.725 31.700 0.056 0.000 0.906 69 A N 4.826 127.526 122.820 -0.201 0.000 2.279 69 A HA 0.525 4.844 4.320 -0.002 0.000 0.306 69 A C -0.101 177.256 177.584 -0.379 0.000 1.300 69 A CA -0.438 51.152 52.037 -0.745 0.000 0.925 69 A CB -0.372 18.177 19.000 -0.752 0.000 1.152 69 A HN 0.392 nan 8.150 nan 0.000 0.544 70 I N 2.492 122.882 120.570 -0.301 0.000 2.418 70 I HA 0.368 4.537 4.170 -0.002 0.000 0.287 70 I C 0.778 176.826 176.117 -0.115 0.000 1.008 70 I CA -0.421 60.800 61.300 -0.131 0.000 1.104 70 I CB 1.207 39.186 38.000 -0.035 0.000 1.264 70 I HN 0.708 nan 8.210 nan 0.000 0.438 71 A N 5.515 128.265 122.820 -0.117 0.000 2.567 71 A HA 0.071 4.390 4.320 -0.002 0.000 0.240 71 A C -0.385 177.092 177.584 -0.179 0.000 1.053 71 A CA 0.546 52.508 52.037 -0.125 0.000 0.755 71 A CB -0.413 18.556 19.000 -0.052 0.000 0.978 71 A HN 0.755 nan 8.150 nan 0.000 0.507 72 H N 1.163 119.910 119.070 -0.537 0.000 2.457 72 H HA 0.686 5.241 4.556 -0.001 0.000 0.335 72 H C -0.194 174.840 175.328 -0.491 0.000 1.115 72 H CA 0.160 55.825 56.048 -0.640 0.000 1.219 72 H CB 0.589 29.530 29.762 -1.368 0.000 1.471 72 H HN 0.817 nan 8.280 nan 0.000 0.491 73 H N 0.000 118.797 119.070 -0.455 0.000 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