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 2ux2_1_B DATA FIRST_RESID 0 DATA SEQUENCE MLQcYNcPNP TADcKTAVNc SSDFDAcLIT KAGLQVYNKc WKFEHcNFND DATA SEQUENCE VTTRLRENEL TYYccKKDLc NFNEQLEN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.321 176.300 0.035 0.000 0.000 0 M CA 0.000 55.323 55.300 0.039 0.000 0.000 0 M CB 0.000 32.618 32.600 0.031 0.000 0.000 1 L N 3.417 124.665 121.223 0.042 0.000 2.334 1 L HA 0.524 4.856 4.340 -0.013 0.000 0.277 1 L C -0.506 176.363 176.870 -0.001 0.000 1.075 1 L CA 0.491 55.346 54.840 0.025 0.000 0.804 1 L CB 1.386 43.467 42.059 0.036 0.000 1.174 1 L HN 0.629 nan 8.230 nan 0.000 0.438 2 Q N 3.841 123.624 119.800 -0.028 0.000 2.271 2 Q HA 0.521 4.854 4.340 -0.013 0.000 0.258 2 Q C -1.251 174.678 176.000 -0.118 0.000 0.936 2 Q CA -0.574 55.187 55.803 -0.069 0.000 0.909 2 Q CB 1.638 30.328 28.738 -0.080 0.000 1.253 2 Q HN 0.689 nan 8.270 nan 0.000 0.440 3 c N 1.582 120.097 118.600 -0.142 0.000 2.994 3 c HA 0.448 5.010 4.570 -0.013 0.000 0.304 3 c C -0.995 172.980 174.090 -0.192 0.000 1.273 3 c CA -1.098 55.128 56.329 -0.171 0.000 1.537 3 c CB 0.935 43.382 42.510 -0.104 0.000 2.001 3 c HN 0.708 nan 8.230 nan 0.000 0.471 4 Y N 2.133 122.440 120.300 0.012 0.000 2.402 4 Y HA 0.347 4.894 4.550 -0.005 0.000 0.333 4 Y C 0.525 176.415 175.900 -0.016 0.000 1.076 4 Y CA 0.439 58.545 58.100 0.009 0.000 1.299 4 Y CB 0.214 38.693 38.460 0.032 0.000 1.197 4 Y HN 0.675 nan 8.280 nan 0.000 0.517 5 N N 2.229 121.006 118.700 0.128 0.000 2.500 5 N HA 0.536 5.269 4.740 -0.013 0.000 0.291 5 N C -2.086 173.455 175.510 0.052 0.000 1.092 5 N CA -0.245 52.836 53.050 0.050 0.000 0.890 5 N CB 0.715 39.189 38.487 -0.021 0.000 1.466 5 N HN 0.535 nan 8.380 nan 0.000 0.507 6 c N 4.536 123.163 118.600 0.046 0.000 2.498 6 c HA 0.548 5.110 4.570 -0.013 0.000 0.316 6 c C -1.093 173.021 174.090 0.039 0.000 1.209 6 c CA -1.090 55.257 56.329 0.030 0.000 1.518 6 c CB 2.276 44.790 42.510 0.006 0.000 2.147 6 c HN 0.677 nan 8.230 nan 0.000 0.483 7 P HA -0.070 nan 4.420 nan 0.000 0.221 7 P C -0.098 177.237 177.300 0.059 0.000 1.150 7 P CA 1.446 64.578 63.100 0.053 0.000 0.800 7 P CB 0.306 32.031 31.700 0.040 0.000 0.787 8 N N -0.167 118.543 118.700 0.017 0.000 2.292 8 N HA 0.318 5.050 4.740 -0.013 0.000 0.303 8 N C -2.721 172.714 175.510 -0.126 0.000 1.140 8 N CA -1.927 51.111 53.050 -0.021 0.000 0.788 8 N CB 1.327 39.799 38.487 -0.025 0.000 1.361 8 N HN -0.017 nan 8.380 nan 0.000 0.489 9 P HA 0.138 nan 4.420 nan 0.000 0.271 9 P C -0.360 176.771 177.300 -0.282 0.000 1.218 9 P CA 0.194 62.969 63.100 -0.541 0.000 0.780 9 P CB 0.825 31.914 31.700 -1.019 0.000 0.901 10 T N -0.174 114.242 114.554 -0.230 0.000 2.886 10 T HA 0.458 4.800 4.350 -0.013 0.000 0.330 10 T C 0.907 175.535 174.700 -0.120 0.000 1.488 10 T CA 0.107 62.122 62.100 -0.141 0.000 1.054 10 T CB 0.825 69.633 68.868 -0.100 0.000 1.348 10 T HN 0.220 nan 8.240 nan 0.000 0.489 11 A N 1.721 124.486 122.820 -0.091 0.000 1.972 11 A HA 0.148 4.460 4.320 -0.013 0.000 0.219 11 A C 0.895 178.433 177.584 -0.076 0.000 1.169 11 A CA 1.840 53.832 52.037 -0.075 0.000 0.635 11 A CB -0.265 18.700 19.000 -0.058 0.000 0.810 11 A HN 0.695 nan 8.150 nan 0.000 0.446 12 D N -1.446 118.903 120.400 -0.084 0.000 2.621 12 D HA 0.170 4.803 4.640 -0.013 0.000 0.274 12 D C -1.093 175.135 176.300 -0.120 0.000 1.215 12 D CA -0.522 53.416 54.000 -0.102 0.000 0.810 12 D CB 0.109 40.856 40.800 -0.088 0.000 1.248 12 D HN 0.148 nan 8.370 nan 0.000 0.517 13 c N 4.207 122.729 118.600 -0.130 0.000 2.619 13 c HA 0.316 4.879 4.570 -0.013 0.000 0.389 13 c C 1.198 175.158 174.090 -0.217 0.000 1.314 13 c CA -0.210 56.053 56.329 -0.110 0.000 1.678 13 c CB -1.167 41.310 42.510 -0.055 0.000 2.398 13 c HN 0.575 nan 8.230 nan 0.000 0.582 14 K N 3.233 123.554 120.400 -0.132 0.000 2.564 14 K HA 0.156 4.469 4.320 -0.013 0.000 0.205 14 K C -0.037 176.662 176.600 0.166 0.000 1.053 14 K CA -0.196 56.019 56.287 -0.120 0.000 1.072 14 K CB 0.007 32.439 32.500 -0.114 0.000 0.822 14 K HN 0.548 nan 8.250 nan 0.000 0.497 15 T N 2.309 116.960 114.554 0.162 0.000 2.743 15 T HA 0.284 4.627 4.350 -0.013 0.000 0.290 15 T C -0.028 174.791 174.700 0.198 0.000 0.908 15 T CA -0.344 61.844 62.100 0.146 0.000 1.092 15 T CB 0.852 69.767 68.868 0.078 0.000 0.882 15 T HN 0.363 nan 8.240 nan 0.000 0.531 16 A N 4.197 127.107 122.820 0.149 0.000 2.309 16 A HA 0.600 4.913 4.320 -0.013 0.000 0.290 16 A C 0.020 177.607 177.584 0.004 0.000 1.206 16 A CA -0.507 51.551 52.037 0.035 0.000 0.850 16 A CB 0.359 19.353 19.000 -0.010 0.000 1.118 16 A HN 0.663 nan 8.150 nan 0.000 0.523 17 V N 3.567 123.465 119.914 -0.027 0.000 2.628 17 V HA 0.261 4.374 4.120 -0.013 0.000 0.306 17 V C -0.307 175.769 176.094 -0.031 0.000 1.045 17 V CA -1.051 61.237 62.300 -0.021 0.000 0.905 17 V CB 2.049 33.857 31.823 -0.025 0.000 0.997 17 V HN 0.881 nan 8.190 nan 0.000 0.436 18 N N 2.485 121.180 118.700 -0.008 0.000 2.555 18 N HA 0.194 4.927 4.740 -0.013 0.000 0.244 18 N C -0.192 175.333 175.510 0.025 0.000 1.114 18 N CA -0.157 52.895 53.050 0.003 0.000 0.963 18 N CB 0.708 39.202 38.487 0.013 0.000 1.276 18 N HN 0.649 nan 8.380 nan 0.000 0.510 19 c N 1.503 120.116 118.600 0.021 0.000 2.634 19 c HA 0.048 4.611 4.570 -0.013 0.000 0.417 19 c C 1.787 175.984 174.090 0.178 0.000 1.334 19 c CA -0.768 55.605 56.329 0.074 0.000 1.829 19 c CB -0.718 41.809 42.510 0.028 0.000 2.665 19 c HN 0.674 nan 8.230 nan 0.000 0.614 20 S N 2.128 118.004 115.700 0.293 0.000 2.596 20 S HA 0.088 4.551 4.470 -0.013 0.000 0.260 20 S C 1.221 175.915 174.600 0.157 0.000 1.336 20 S CA 0.103 58.422 58.200 0.198 0.000 0.993 20 S CB 0.591 63.889 63.200 0.164 0.000 0.923 20 S HN 1.114 nan 8.310 nan 0.000 0.567 21 S N -0.099 115.631 115.700 0.051 0.000 2.500 21 S HA -0.127 4.335 4.470 -0.013 0.000 0.239 21 S C 0.859 175.423 174.600 -0.059 0.000 0.989 21 S CA 1.084 59.291 58.200 0.012 0.000 0.951 21 S CB -0.722 62.475 63.200 -0.004 0.000 0.759 21 S HN 0.732 nan 8.310 nan 0.000 0.523 22 D N 0.737 121.029 120.400 -0.179 0.000 2.264 22 D HA 0.134 4.767 4.640 -0.013 0.000 0.208 22 D C -0.260 175.751 176.300 -0.480 0.000 0.966 22 D CA 0.648 54.402 54.000 -0.410 0.000 0.864 22 D CB -0.162 40.230 40.800 -0.681 0.000 0.933 22 D HN 0.472 nan 8.370 nan 0.000 0.499 23 F N 0.479 120.414 119.950 -0.025 0.000 2.450 23 F HA 0.234 4.755 4.527 -0.011 0.000 0.332 23 F C 1.042 176.829 175.800 -0.020 0.000 1.093 23 F CA -1.046 56.936 58.000 -0.030 0.000 1.003 23 F CB 1.445 40.437 39.000 -0.014 0.000 1.151 23 F HN -0.257 nan 8.300 nan 0.000 0.474 24 D N 0.092 120.582 120.400 0.150 0.000 2.527 24 D HA 0.449 5.082 4.640 -0.013 0.000 0.224 24 D C -0.303 175.993 176.300 -0.007 0.000 1.217 24 D CA -0.003 54.060 54.000 0.105 0.000 0.819 24 D CB 0.265 41.156 40.800 0.151 0.000 1.061 24 D HN 0.480 nan 8.370 nan 0.000 0.515 25 A N -0.622 122.117 122.820 -0.135 0.000 2.609 25 A HA 0.661 4.973 4.320 -0.013 0.000 0.291 25 A C -1.214 176.267 177.584 -0.172 0.000 1.096 25 A CA -0.752 51.043 52.037 -0.402 0.000 0.684 25 A CB 1.375 19.654 19.000 -1.202 0.000 1.282 25 A HN 0.242 nan 8.150 nan 0.000 0.412 26 c N 0.298 118.785 118.600 -0.188 0.000 2.411 26 c HA 0.799 5.362 4.570 -0.013 0.000 0.330 26 c C -0.354 173.641 174.090 -0.158 0.000 1.224 26 c CA -0.407 55.854 56.329 -0.113 0.000 1.770 26 c CB 0.633 43.103 42.510 -0.067 0.000 2.297 26 c HN 0.862 nan 8.230 nan 0.000 0.507 27 L N 4.182 125.308 121.223 -0.162 0.000 2.365 27 L HA 0.780 5.112 4.340 -0.013 0.000 0.273 27 L C -0.973 175.799 176.870 -0.162 0.000 1.000 27 L CA -0.291 54.381 54.840 -0.280 0.000 0.819 27 L CB 1.209 42.834 42.059 -0.722 0.000 1.284 27 L HN 0.709 nan 8.230 nan 0.000 0.418 28 I N 3.992 124.517 120.570 -0.076 0.000 2.478 28 I HA 0.530 4.692 4.170 -0.013 0.000 0.287 28 I C -1.376 174.744 176.117 0.005 0.000 1.042 28 I CA 0.096 61.389 61.300 -0.012 0.000 1.067 28 I CB 1.851 39.872 38.000 0.034 0.000 1.233 28 I HN 0.728 nan 8.210 nan 0.000 0.431 29 T N 7.546 122.108 114.554 0.013 0.000 2.861 29 T HA 0.463 4.806 4.350 -0.013 0.000 0.287 29 T C -0.608 174.163 174.700 0.119 0.000 1.003 29 T CA -0.732 61.399 62.100 0.051 0.000 0.977 29 T CB 1.808 70.646 68.868 -0.050 0.000 0.996 29 T HN 0.443 nan 8.240 nan 0.000 0.448 30 K N 1.891 122.353 120.400 0.102 0.000 2.425 30 K HA 0.669 4.981 4.320 -0.013 0.000 0.259 30 K C -0.798 175.873 176.600 0.119 0.000 0.978 30 K CA -0.736 55.610 56.287 0.100 0.000 0.883 30 K CB 1.793 34.325 32.500 0.053 0.000 1.110 30 K HN 0.620 nan 8.250 nan 0.000 0.436 31 A N 3.136 126.048 122.820 0.154 0.000 2.664 31 A HA 0.623 4.935 4.320 -0.013 0.000 0.338 31 A C 0.712 178.361 177.584 0.109 0.000 1.280 31 A CA 0.076 52.199 52.037 0.144 0.000 0.809 31 A CB -0.011 19.102 19.000 0.189 0.000 1.114 31 A HN 0.909 nan 8.150 nan 0.000 0.479 32 G N 0.564 109.408 108.800 0.074 0.000 2.561 32 G HA2 -0.270 3.683 3.960 -0.013 0.000 0.289 32 G HA3 -0.270 3.683 3.960 -0.013 0.000 0.289 32 G C 0.740 175.660 174.900 0.034 0.000 1.169 32 G CA 0.568 45.697 45.100 0.049 0.000 0.980 32 G HN 1.005 nan 8.290 nan 0.000 0.550 33 L N 2.257 123.493 121.223 0.022 0.000 2.395 33 L HA 0.232 4.564 4.340 -0.013 0.000 0.218 33 L C 1.636 178.494 176.870 -0.020 0.000 1.130 33 L CA 1.231 56.072 54.840 0.000 0.000 0.826 33 L CB -0.203 41.853 42.059 -0.005 0.000 0.941 33 L HN 0.465 nan 8.230 nan 0.000 0.451 34 Q N 0.033 119.828 119.800 -0.009 0.000 2.243 34 Q HA 0.422 4.754 4.340 -0.013 0.000 0.252 34 Q C -0.716 175.238 176.000 -0.076 0.000 0.909 34 Q CA -0.226 55.525 55.803 -0.087 0.000 0.922 34 Q CB 2.344 31.037 28.738 -0.075 0.000 1.215 34 Q HN -0.130 nan 8.270 nan 0.000 0.427 35 V N 3.425 123.224 119.914 -0.192 0.000 2.540 35 V HA 0.416 4.528 4.120 -0.013 0.000 0.302 35 V C -1.018 174.933 176.094 -0.238 0.000 1.035 35 V CA -0.815 61.423 62.300 -0.104 0.000 0.873 35 V CB 1.012 32.797 31.823 -0.064 0.000 0.992 35 V HN 0.614 nan 8.190 nan 0.000 0.428 36 Y N 2.725 122.994 120.300 -0.052 0.000 2.409 36 Y HA 0.551 5.095 4.550 -0.009 0.000 0.339 36 Y C 0.502 176.353 175.900 -0.082 0.000 1.033 36 Y CA -0.732 57.326 58.100 -0.070 0.000 1.094 36 Y CB 1.891 40.287 38.460 -0.107 0.000 1.210 36 Y HN 0.543 nan 8.280 nan 0.000 0.456 37 N N 4.040 122.787 118.700 0.079 0.000 2.480 37 N HA 0.341 5.074 4.740 -0.013 0.000 0.289 37 N C -1.455 174.076 175.510 0.035 0.000 1.073 37 N CA -0.805 52.274 53.050 0.049 0.000 0.885 37 N CB 2.164 40.705 38.487 0.090 0.000 1.421 37 N HN 0.495 nan 8.380 nan 0.000 0.503 38 K N 0.868 121.253 120.400 -0.025 0.000 2.482 38 K HA 0.421 4.733 4.320 -0.013 0.000 0.257 38 K C -0.636 175.930 176.600 -0.057 0.000 0.969 38 K CA -0.469 55.812 56.287 -0.010 0.000 0.842 38 K CB 1.987 34.538 32.500 0.086 0.000 1.359 38 K HN 0.445 nan 8.250 nan 0.000 0.441 39 c N 1.674 120.148 118.600 -0.209 0.000 2.637 39 c HA 0.361 4.924 4.570 -0.013 0.000 0.418 39 c C 0.297 174.228 174.090 -0.264 0.000 1.319 39 c CA -0.311 55.740 56.329 -0.463 0.000 1.949 39 c CB -0.720 41.128 42.510 -1.103 0.000 2.639 39 c HN 0.680 nan 8.230 nan 0.000 0.594 40 W N 1.021 122.177 121.300 -0.240 0.000 2.940 40 W HA 0.434 5.088 4.660 -0.009 0.000 0.394 40 W C -1.205 175.405 176.519 0.151 0.000 1.155 40 W CA -0.734 56.640 57.345 0.048 0.000 1.165 40 W CB 1.520 30.918 29.460 -0.104 0.000 1.492 40 W HN 0.459 nan 8.180 nan 0.000 0.593 41 K N 1.227 121.659 120.400 0.052 0.000 2.371 41 K HA 0.280 4.593 4.320 -0.013 0.000 0.251 41 K C 0.354 176.935 176.600 -0.032 0.000 0.934 41 K CA -0.738 55.524 56.287 -0.042 0.000 0.798 41 K CB 2.225 34.655 32.500 -0.117 0.000 1.204 41 K HN 0.182 nan 8.250 nan 0.000 0.427 42 F N 1.658 121.638 119.950 0.050 0.000 2.216 42 F HA -0.163 4.357 4.527 -0.012 0.000 0.300 42 F C 2.179 177.961 175.800 -0.030 0.000 1.085 42 F CA 1.484 59.507 58.000 0.039 0.000 1.326 42 F CB -0.103 38.902 39.000 0.007 0.000 1.027 42 F HN 0.700 nan 8.300 nan 0.000 0.497 43 E N -1.000 119.196 120.200 -0.008 0.000 2.409 43 E HA -0.190 4.152 4.350 -0.013 0.000 0.198 43 E C 0.866 177.304 176.600 -0.269 0.000 1.024 43 E CA 1.416 57.704 56.400 -0.186 0.000 0.861 43 E CB -0.474 29.021 29.700 -0.341 0.000 0.788 43 E HN 0.440 nan 8.360 nan 0.000 0.521 44 H N -0.482 118.596 119.070 0.013 0.000 2.592 44 H HA 0.243 4.791 4.556 -0.013 0.000 0.279 44 H C -0.265 175.200 175.328 0.230 0.000 1.089 44 H CA -0.657 55.399 56.048 0.013 0.000 1.150 44 H CB 0.069 29.663 29.762 -0.281 0.000 1.575 44 H HN 0.171 nan 8.280 nan 0.000 0.547 45 c N 3.373 122.132 118.600 0.264 0.000 2.700 45 c HA 0.234 4.797 4.570 -0.013 0.000 0.529 45 c C 0.542 174.641 174.090 0.014 0.000 1.093 45 c CA -0.568 55.842 56.329 0.136 0.000 1.320 45 c CB -2.433 40.229 42.510 0.254 0.000 1.478 45 c HN 0.670 nan 8.230 nan 0.000 0.598 46 N N -1.727 116.873 118.700 -0.167 0.000 2.708 46 N HA 0.423 5.156 4.740 -0.013 0.000 0.257 46 N C 0.072 175.458 175.510 -0.207 0.000 1.373 46 N CA -0.919 52.086 53.050 -0.075 0.000 0.843 46 N CB 0.455 38.998 38.487 0.094 0.000 1.503 46 N HN -0.026 nan 8.380 nan 0.000 0.504 47 F N 0.069 120.051 119.950 0.053 0.000 2.126 47 F HA -0.138 4.380 4.527 -0.014 0.000 0.299 47 F C 2.295 178.097 175.800 0.004 0.000 1.096 47 F CA 1.731 59.756 58.000 0.043 0.000 1.255 47 F CB -0.277 38.800 39.000 0.129 0.000 0.997 47 F HN 0.712 nan 8.300 nan 0.000 0.479 48 N N 0.283 119.106 118.700 0.205 0.000 2.043 48 N HA -0.201 4.531 4.740 -0.013 0.000 0.193 48 N C 1.383 176.942 175.510 0.081 0.000 1.037 48 N CA 2.018 55.143 53.050 0.125 0.000 0.851 48 N CB -0.232 38.317 38.487 0.103 0.000 1.027 48 N HN 0.050 nan 8.380 nan 0.000 0.422 49 D N -0.677 119.770 120.400 0.078 0.000 2.144 49 D HA -0.069 4.564 4.640 -0.013 0.000 0.200 49 D C 2.034 178.400 176.300 0.110 0.000 0.978 49 D CA 0.632 54.678 54.000 0.077 0.000 0.833 49 D CB -0.309 40.577 40.800 0.143 0.000 0.961 49 D HN 0.147 nan 8.370 nan 0.000 0.470 50 V N 1.307 121.239 119.914 0.030 0.000 2.283 50 V HA -0.214 3.899 4.120 -0.013 0.000 0.243 50 V C 2.779 178.836 176.094 -0.061 0.000 1.039 50 V CA 2.177 64.435 62.300 -0.069 0.000 1.016 50 V CB -1.046 30.504 31.823 -0.455 0.000 0.650 50 V HN 0.358 nan 8.190 nan 0.000 0.449 51 T N -0.590 113.962 114.554 -0.003 0.000 2.684 51 T HA -0.262 4.081 4.350 -0.013 0.000 0.267 51 T C 1.960 176.663 174.700 0.004 0.000 1.036 51 T CA 2.403 64.515 62.100 0.021 0.000 1.148 51 T CB -1.082 67.842 68.868 0.093 0.000 0.863 51 T HN 0.627 nan 8.240 nan 0.000 0.436 52 T N 0.601 115.167 114.554 0.021 0.000 2.777 52 T HA -0.035 4.308 4.350 -0.013 0.000 0.266 52 T C 2.196 176.897 174.700 0.002 0.000 1.040 52 T CA 0.826 62.933 62.100 0.011 0.000 1.141 52 T CB -0.446 68.428 68.868 0.011 0.000 0.868 52 T HN 0.434 nan 8.240 nan 0.000 0.444 53 R N 0.724 121.235 120.500 0.018 0.000 2.092 53 R HA 0.228 4.561 4.340 -0.013 0.000 0.231 53 R C 2.339 178.656 176.300 0.028 0.000 1.119 53 R CA 1.026 57.149 56.100 0.038 0.000 0.970 53 R CB -0.408 29.955 30.300 0.105 0.000 0.864 53 R HN 0.404 nan 8.270 nan 0.000 0.440 54 L N 0.064 121.256 121.223 -0.052 0.000 2.567 54 L HA 0.165 4.498 4.340 -0.013 0.000 0.225 54 L C 0.178 176.973 176.870 -0.125 0.000 1.119 54 L CA 0.002 54.716 54.840 -0.210 0.000 0.871 54 L CB -0.018 41.684 42.059 -0.594 0.000 1.036 54 L HN 0.137 nan 8.230 nan 0.000 0.459 55 R N 1.058 121.528 120.500 -0.050 0.000 3.333 55 R HA -0.138 4.194 4.340 -0.013 0.000 0.256 55 R C -0.581 175.719 176.300 -0.000 0.000 1.010 55 R CA 0.441 56.536 56.100 -0.008 0.000 0.680 55 R CB -1.486 28.825 30.300 0.017 0.000 1.102 55 R HN 0.331 nan 8.270 nan 0.000 0.440 56 E N -0.547 119.639 120.200 -0.023 0.000 2.288 56 E HA 0.216 4.558 4.350 -0.013 0.000 0.268 56 E C 0.214 176.831 176.600 0.028 0.000 0.885 56 E CA -0.770 55.633 56.400 0.006 0.000 0.767 56 E CB 1.693 31.375 29.700 -0.030 0.000 1.220 56 E HN 0.036 nan 8.360 nan 0.000 0.427 57 N N 1.046 119.773 118.700 0.045 0.000 2.433 57 N HA -0.043 4.689 4.740 -0.013 0.000 0.213 57 N C -0.318 175.230 175.510 0.064 0.000 1.032 57 N CA 0.675 53.752 53.050 0.046 0.000 1.047 57 N CB 0.360 38.866 38.487 0.032 0.000 1.293 57 N HN 0.327 nan 8.380 nan 0.000 0.524 58 E N 0.810 121.046 120.200 0.059 0.000 2.259 58 E HA 0.337 4.680 4.350 -0.013 0.000 0.281 58 E C -0.484 176.185 176.600 0.114 0.000 1.037 58 E CA -0.200 56.242 56.400 0.070 0.000 0.854 58 E CB 0.935 30.663 29.700 0.045 0.000 1.051 58 E HN 0.429 nan 8.360 nan 0.000 0.409 59 L N -0.484 120.848 121.223 0.182 0.000 2.940 59 L HA 0.582 4.915 4.340 -0.013 0.000 0.270 59 L C -0.544 176.506 176.870 0.300 0.000 1.030 59 L CA -0.950 54.015 54.840 0.207 0.000 0.928 59 L CB 1.545 43.711 42.059 0.178 0.000 1.506 59 L HN 0.354 nan 8.230 nan 0.000 0.405 60 T N -1.262 113.414 114.554 0.204 0.000 2.893 60 T HA 0.881 5.223 4.350 -0.013 0.000 0.291 60 T C -0.950 173.815 174.700 0.107 0.000 1.028 60 T CA -0.456 61.732 62.100 0.146 0.000 0.995 60 T CB 1.666 70.572 68.868 0.064 0.000 1.051 60 T HN 1.350 nan 8.240 nan 0.000 0.470 61 Y N -0.206 120.047 120.300 -0.079 0.000 2.588 61 Y HA 0.811 5.352 4.550 -0.014 0.000 0.343 61 Y C -1.967 173.917 175.900 -0.026 0.000 1.065 61 Y CA -2.053 55.978 58.100 -0.115 0.000 1.038 61 Y CB 1.569 39.877 38.460 -0.253 0.000 1.297 61 Y HN 0.902 nan 8.280 nan 0.000 0.467 62 Y N 1.339 121.619 120.300 -0.033 0.000 2.433 62 Y HA 0.712 5.255 4.550 -0.011 0.000 0.337 62 Y C -1.568 174.332 175.900 0.001 0.000 1.026 62 Y CA -1.417 56.638 58.100 -0.076 0.000 1.037 62 Y CB 1.625 40.008 38.460 -0.130 0.000 1.245 62 Y HN 1.120 nan 8.280 nan 0.000 0.443 63 c N 4.767 123.093 118.600 -0.456 0.000 2.493 63 c HA 0.902 5.464 4.570 -0.013 0.000 0.326 63 c C -0.501 173.252 174.090 -0.562 0.000 1.200 63 c CA -0.703 55.394 56.329 -0.387 0.000 1.739 63 c CB -0.052 42.387 42.510 -0.119 0.000 2.300 63 c HN 1.044 nan 8.230 nan 0.000 0.500 64 c N 1.236 119.636 118.600 -0.332 0.000 3.321 64 c HA 0.758 5.320 4.570 -0.013 0.000 0.329 64 c C -0.481 173.641 174.090 0.053 0.000 1.394 64 c CA -0.873 55.393 56.329 -0.104 0.000 1.291 64 c CB 1.361 43.781 42.510 -0.151 0.000 1.606 64 c HN 1.025 nan 8.230 nan 0.000 0.463 65 K N -0.050 120.461 120.400 0.186 0.000 2.826 65 K HA 0.392 4.705 4.320 -0.013 0.000 0.206 65 K C -0.403 176.264 176.600 0.113 0.000 1.116 65 K CA -0.352 56.042 56.287 0.179 0.000 1.045 65 K CB 0.259 32.971 32.500 0.354 0.000 0.758 65 K HN 0.646 nan 8.250 nan 0.000 0.465 66 K N 1.193 121.648 120.400 0.091 0.000 2.203 66 K HA 0.232 4.544 4.320 -0.013 0.000 0.251 66 K C -1.032 175.600 176.600 0.053 0.000 0.944 66 K CA -1.082 55.252 56.287 0.078 0.000 0.829 66 K CB 1.424 33.984 32.500 0.100 0.000 1.125 66 K HN 0.044 nan 8.250 nan 0.000 0.430 67 D N 2.541 122.959 120.400 0.030 0.000 2.586 67 D HA -0.056 4.577 4.640 -0.013 0.000 0.234 67 D C 0.785 177.067 176.300 -0.030 0.000 1.132 67 D CA 0.787 54.779 54.000 -0.014 0.000 0.860 67 D CB 0.158 40.948 40.800 -0.016 0.000 1.159 67 D HN 0.507 nan 8.370 nan 0.000 0.490 68 L N 1.324 122.467 121.223 -0.133 0.000 3.843 68 L HA -0.350 3.983 4.340 -0.013 0.000 0.411 68 L C 1.727 178.660 176.870 0.104 0.000 1.205 68 L CA 0.188 54.867 54.840 -0.268 0.000 0.945 68 L CB -2.211 39.614 42.059 -0.389 0.000 1.929 68 L HN 0.654 nan 8.230 nan 0.000 0.934 69 c N -2.053 116.630 118.600 0.138 0.000 2.481 69 c HA 0.070 4.632 4.570 -0.013 0.000 0.275 69 c C 1.845 176.020 174.090 0.142 0.000 1.419 69 c CA 0.418 56.893 56.329 0.243 0.000 1.773 69 c CB -0.990 41.625 42.510 0.175 0.000 1.862 69 c HN 0.804 nan 8.230 nan 0.000 0.530 70 N N 2.331 121.129 118.700 0.164 0.000 3.091 70 N HA 0.118 4.851 4.740 -0.013 0.000 0.301 70 N C -0.357 175.292 175.510 0.233 0.000 1.325 70 N CA -0.588 52.543 53.050 0.136 0.000 1.143 70 N CB -0.975 37.574 38.487 0.103 0.000 1.450 70 N HN 0.725 nan 8.380 nan 0.000 0.542 71 F N -0.895 119.207 119.950 0.254 0.000 2.382 71 F HA 0.480 4.997 4.527 -0.016 0.000 0.331 71 F C 1.155 176.973 175.800 0.030 0.000 1.121 71 F CA -1.216 56.865 58.000 0.135 0.000 1.183 71 F CB 0.308 39.384 39.000 0.127 0.000 1.207 71 F HN -0.268 nan 8.300 nan 0.000 0.555 72 N N 1.341 120.124 118.700 0.138 0.000 2.149 72 N HA -0.169 4.563 4.740 -0.013 0.000 0.188 72 N C 1.211 176.731 175.510 0.017 0.000 1.019 72 N CA 1.664 54.733 53.050 0.033 0.000 0.857 72 N CB -0.435 38.062 38.487 0.016 0.000 0.997 72 N HN 0.754 nan 8.380 nan 0.000 0.426 73 E N 0.701 121.001 120.200 0.168 0.000 2.401 73 E HA -0.094 4.249 4.350 -0.013 0.000 0.199 73 E C 1.624 178.206 176.600 -0.029 0.000 1.023 73 E CA 0.420 56.904 56.400 0.140 0.000 0.859 73 E CB -0.089 29.779 29.700 0.279 0.000 0.780 73 E HN 0.335 nan 8.360 nan 0.000 0.523 74 Q N -0.347 119.258 119.800 -0.325 0.000 2.226 74 Q HA -0.089 4.244 4.340 -0.013 0.000 0.204 74 Q C 1.424 177.160 176.000 -0.440 0.000 0.975 74 Q CA 0.909 56.338 55.803 -0.622 0.000 0.866 74 Q CB 0.094 28.193 28.738 -1.066 0.000 0.915 74 Q HN 0.409 nan 8.270 nan 0.000 0.440 75 L N 0.230 121.307 121.223 -0.244 0.000 2.653 75 L HA 0.097 4.429 4.340 -0.013 0.000 0.231 75 L C 0.474 177.291 176.870 -0.089 0.000 1.153 75 L CA 0.192 54.943 54.840 -0.149 0.000 0.933 75 L CB 0.280 42.289 42.059 -0.083 0.000 1.175 75 L HN 0.044 nan 8.230 nan 0.000 0.473 76 E N -0.341 119.811 120.200 -0.081 0.000 2.887 76 E HA 0.119 4.462 4.350 -0.013 0.000 0.206 76 E C -0.390 176.190 176.600 -0.034 0.000 0.983 76 E CA -0.352 56.024 56.400 -0.040 0.000 1.141 76 E CB 0.438 30.129 29.700 -0.016 0.000 1.061 76 E HN 0.294 nan 8.360 nan 0.000 0.468 77 N N 0.000 118.667 118.700 -0.054 0.000 1.763 77 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 77 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 77 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 77 N HN 0.000 nan 8.380 nan 0.000 0.667