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 1wr6_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.236 176.300 -0.106 0.000 0.000 1 M CA 0.000 55.258 55.300 -0.069 0.000 0.000 1 M CB 0.000 32.564 32.600 -0.060 0.000 0.000 2 Q N 2.486 122.200 119.800 -0.144 0.000 2.333 2 Q HA 0.827 5.168 4.340 0.003 0.000 0.268 2 Q C -1.607 174.192 176.000 -0.336 0.000 1.007 2 Q CA -0.824 54.832 55.803 -0.245 0.000 0.810 2 Q CB 2.063 30.633 28.738 -0.281 0.000 1.264 2 Q HN 0.713 nan 8.270 nan 0.000 0.452 3 I N -0.225 120.140 120.570 -0.343 0.000 2.569 3 I HA 0.583 4.755 4.170 0.003 0.000 0.296 3 I C -1.130 174.770 176.117 -0.362 0.000 1.028 3 I CA -1.024 60.096 61.300 -0.298 0.000 1.082 3 I CB 1.341 39.244 38.000 -0.161 0.000 1.264 3 I HN 0.364 nan 8.210 nan 0.000 0.429 4 F N 3.987 123.901 119.950 -0.060 0.000 2.380 4 F HA 0.670 5.198 4.527 0.001 0.000 0.321 4 F C 0.339 176.085 175.800 -0.090 0.000 1.103 4 F CA -0.699 57.263 58.000 -0.062 0.000 1.067 4 F CB 1.879 40.848 39.000 -0.053 0.000 1.265 4 F HN 0.388 nan 8.300 nan 0.000 0.517 5 V N 0.288 120.270 119.914 0.114 0.000 2.555 5 V HA 0.492 4.613 4.120 0.003 0.000 0.283 5 V C -0.837 175.260 176.094 0.005 0.000 1.020 5 V CA -1.041 61.263 62.300 0.006 0.000 0.883 5 V CB 0.839 32.657 31.823 -0.008 0.000 1.030 5 V HN 0.667 nan 8.190 nan 0.000 0.448 6 K N 3.046 123.408 120.400 -0.064 0.000 2.144 6 K HA 0.752 5.074 4.320 0.003 0.000 0.270 6 K C 0.213 176.853 176.600 0.067 0.000 1.005 6 K CA 0.214 56.498 56.287 -0.005 0.000 0.932 6 K CB 1.449 33.937 32.500 -0.019 0.000 1.021 6 K HN 0.873 nan 8.250 nan 0.000 0.462 7 T N 3.639 118.237 114.554 0.075 0.000 2.936 7 T HA 0.264 4.615 4.350 0.003 0.000 0.282 7 T C 1.084 175.837 174.700 0.087 0.000 1.003 7 T CA -0.741 61.404 62.100 0.076 0.000 1.005 7 T CB 0.692 69.588 68.868 0.047 0.000 1.097 7 T HN 0.520 nan 8.240 nan 0.000 0.532 8 L N 1.361 122.623 121.223 0.066 0.000 2.622 8 L HA 0.029 4.370 4.340 0.003 0.000 0.233 8 L C 1.728 178.617 176.870 0.031 0.000 1.156 8 L CA 0.771 55.638 54.840 0.045 0.000 0.866 8 L CB -0.559 41.516 42.059 0.026 0.000 0.980 8 L HN 0.848 nan 8.230 nan 0.000 0.448 9 T N -5.242 109.332 114.554 0.033 0.000 3.228 9 T HA 0.351 4.703 4.350 0.003 0.000 0.278 9 T C 1.306 176.021 174.700 0.024 0.000 1.014 9 T CA 0.208 62.322 62.100 0.023 0.000 0.904 9 T CB 0.856 69.735 68.868 0.019 0.000 1.110 9 T HN 0.325 nan 8.240 nan 0.000 0.541 10 G N 1.745 110.564 108.800 0.032 0.000 2.257 10 G HA2 -0.338 3.624 3.960 0.003 0.000 0.267 10 G HA3 -0.338 3.624 3.960 0.003 0.000 0.267 10 G C 0.182 175.096 174.900 0.025 0.000 0.984 10 G CA 0.388 45.504 45.100 0.027 0.000 0.626 10 G HN 0.829 nan 8.290 nan 0.000 0.540 11 K N 1.535 121.952 120.400 0.028 0.000 2.412 11 K HA 0.542 4.864 4.320 0.003 0.000 0.284 11 K C 0.369 176.990 176.600 0.034 0.000 1.046 11 K CA 0.757 57.060 56.287 0.027 0.000 0.999 11 K CB 0.465 32.980 32.500 0.025 0.000 0.941 11 K HN 0.303 nan 8.250 nan 0.000 0.474 12 T N 4.326 118.903 114.554 0.040 0.000 2.924 12 T HA 0.779 5.130 4.350 0.003 0.000 0.291 12 T C -0.782 173.967 174.700 0.081 0.000 1.045 12 T CA -0.882 61.255 62.100 0.062 0.000 1.015 12 T CB 0.325 69.231 68.868 0.064 0.000 1.103 12 T HN 0.552 nan 8.240 nan 0.000 0.496 13 I N 0.242 120.872 120.570 0.099 0.000 2.827 13 I HA 0.641 4.812 4.170 0.003 0.000 0.298 13 I C -0.272 175.878 176.117 0.055 0.000 1.235 13 I CA -1.162 60.182 61.300 0.072 0.000 1.021 13 I CB 2.280 40.297 38.000 0.029 0.000 1.259 13 I HN 0.649 nan 8.210 nan 0.000 0.427 14 T N 2.274 116.821 114.554 -0.011 0.000 2.928 14 T HA 0.820 5.172 4.350 0.003 0.000 0.284 14 T C -0.595 174.026 174.700 -0.131 0.000 1.008 14 T CA -0.681 61.325 62.100 -0.157 0.000 1.057 14 T CB 1.824 70.554 68.868 -0.230 0.000 1.018 14 T HN 0.424 nan 8.240 nan 0.000 0.493 15 L N 1.444 122.562 121.223 -0.175 0.000 2.422 15 L HA 0.435 4.777 4.340 0.003 0.000 0.264 15 L C -0.589 176.200 176.870 -0.135 0.000 0.984 15 L CA -0.689 54.078 54.840 -0.123 0.000 0.819 15 L CB 2.351 44.351 42.059 -0.099 0.000 1.330 15 L HN 0.626 nan 8.230 nan 0.000 0.410 16 E N 3.299 123.440 120.200 -0.098 0.000 2.014 16 E HA 0.515 4.866 4.350 0.003 0.000 0.275 16 E C -0.375 176.181 176.600 -0.073 0.000 0.997 16 E CA -0.179 56.168 56.400 -0.088 0.000 0.804 16 E CB 1.496 31.155 29.700 -0.068 0.000 1.090 16 E HN 0.389 nan 8.360 nan 0.000 0.401 17 V N -0.460 119.407 119.914 -0.078 0.000 3.164 17 V HA 0.650 4.771 4.120 0.003 0.000 0.313 17 V C -0.144 175.918 176.094 -0.054 0.000 1.188 17 V CA -0.999 61.262 62.300 -0.064 0.000 1.058 17 V CB 2.621 34.402 31.823 -0.071 0.000 1.110 17 V HN 0.253 nan 8.190 nan 0.000 0.453 18 E N 0.403 120.576 120.200 -0.044 0.000 2.288 18 E HA 0.461 4.812 4.350 0.003 0.000 0.268 18 E C -2.398 174.183 176.600 -0.031 0.000 0.885 18 E CA -2.121 54.258 56.400 -0.035 0.000 0.767 18 E CB 2.222 31.906 29.700 -0.027 0.000 1.220 18 E HN 0.440 nan 8.360 nan 0.000 0.427 19 P HA -0.091 nan 4.420 nan 0.000 0.222 19 P C 0.888 178.179 177.300 -0.014 0.000 1.142 19 P CA 1.235 64.322 63.100 -0.021 0.000 0.788 19 P CB 0.456 32.146 31.700 -0.017 0.000 0.767 20 S N -1.537 114.155 115.700 -0.015 0.000 2.406 20 S HA -0.018 4.454 4.470 0.003 0.000 0.224 20 S C 0.512 175.107 174.600 -0.007 0.000 1.030 20 S CA 0.368 58.562 58.200 -0.011 0.000 0.958 20 S CB -0.767 62.426 63.200 -0.011 0.000 0.811 20 S HN 0.210 nan 8.310 nan 0.000 0.489 21 D N 3.219 123.612 120.400 -0.012 0.000 2.583 21 D HA 0.084 4.726 4.640 0.003 0.000 0.232 21 D C 0.744 177.045 176.300 0.000 0.000 1.128 21 D CA 0.521 54.514 54.000 -0.011 0.000 0.859 21 D CB 0.385 41.172 40.800 -0.021 0.000 1.169 21 D HN 0.362 nan 8.370 nan 0.000 0.481 22 T N -0.741 113.818 114.554 0.007 0.000 2.788 22 T HA 0.215 4.566 4.350 0.003 0.000 0.280 22 T C 1.543 176.256 174.700 0.021 0.000 0.984 22 T CA -0.776 61.340 62.100 0.025 0.000 0.972 22 T CB 0.659 69.542 68.868 0.025 0.000 1.039 22 T HN 0.085 nan 8.240 nan 0.000 0.530 23 I N 1.150 121.745 120.570 0.041 0.000 2.361 23 I HA -0.072 4.100 4.170 0.003 0.000 0.251 23 I C 2.542 178.663 176.117 0.007 0.000 1.133 23 I CA 1.315 62.626 61.300 0.018 0.000 1.413 23 I CB -0.953 37.066 38.000 0.031 0.000 1.073 23 I HN 0.788 nan 8.210 nan 0.000 0.424 24 E N 0.157 120.366 120.200 0.015 0.000 2.077 24 E HA -0.198 4.153 4.350 0.003 0.000 0.193 24 E C 1.820 178.420 176.600 0.000 0.000 0.989 24 E CA 1.221 57.626 56.400 0.008 0.000 0.800 24 E CB -0.383 29.324 29.700 0.011 0.000 0.746 24 E HN 0.519 nan 8.360 nan 0.000 0.452 25 N N 0.827 119.526 118.700 -0.002 0.000 2.188 25 N HA -0.108 4.634 4.740 0.003 0.000 0.184 25 N C 2.021 177.522 175.510 -0.016 0.000 1.018 25 N CA 1.025 54.070 53.050 -0.008 0.000 0.858 25 N CB -0.115 38.366 38.487 -0.009 0.000 0.989 25 N HN 0.047 nan 8.380 nan 0.000 0.426 26 V N 1.771 121.673 119.914 -0.020 0.000 2.427 26 V HA -0.152 3.970 4.120 0.003 0.000 0.248 26 V C 2.191 178.270 176.094 -0.025 0.000 1.051 26 V CA 1.364 63.646 62.300 -0.030 0.000 1.048 26 V CB -0.334 31.464 31.823 -0.042 0.000 0.666 26 V HN 0.264 nan 8.190 nan 0.000 0.456 27 K N 0.446 120.836 120.400 -0.017 0.000 2.057 27 K HA -0.076 4.245 4.320 0.003 0.000 0.206 27 K C 2.346 178.940 176.600 -0.010 0.000 1.050 27 K CA 1.369 57.649 56.287 -0.012 0.000 0.935 27 K CB -0.404 32.092 32.500 -0.006 0.000 0.715 27 K HN 0.455 nan 8.250 nan 0.000 0.439 28 A N 2.113 124.927 122.820 -0.010 0.000 1.908 28 A HA -0.218 4.103 4.320 0.003 0.000 0.218 28 A C 1.856 179.433 177.584 -0.012 0.000 1.181 28 A CA 1.609 53.641 52.037 -0.009 0.000 0.627 28 A CB -0.299 18.695 19.000 -0.008 0.000 0.818 28 A HN 0.218 nan 8.150 nan 0.000 0.445 29 K N -0.476 119.913 120.400 -0.017 0.000 2.097 29 K HA 0.021 4.342 4.320 0.003 0.000 0.205 29 K C 1.763 178.351 176.600 -0.020 0.000 1.050 29 K CA 1.321 57.595 56.287 -0.021 0.000 0.938 29 K CB -0.326 32.156 32.500 -0.030 0.000 0.718 29 K HN 0.536 nan 8.250 nan 0.000 0.442 30 I N 1.439 121.998 120.570 -0.018 0.000 2.226 30 I HA -0.293 3.878 4.170 0.003 0.000 0.245 30 I C 2.861 178.973 176.117 -0.009 0.000 1.100 30 I CA 1.264 62.556 61.300 -0.014 0.000 1.374 30 I CB -0.286 37.707 38.000 -0.012 0.000 1.057 30 I HN 0.290 nan 8.210 nan 0.000 0.413 31 Q N 0.945 120.740 119.800 -0.008 0.000 2.119 31 Q HA -0.239 4.102 4.340 0.003 0.000 0.201 31 Q C 1.356 177.353 176.000 -0.006 0.000 0.972 31 Q CA 1.765 57.565 55.803 -0.005 0.000 0.847 31 Q CB 0.064 28.799 28.738 -0.004 0.000 0.903 31 Q HN 0.416 nan 8.270 nan 0.000 0.433 32 D N 0.005 120.400 120.400 -0.008 0.000 2.348 32 D HA -0.066 4.576 4.640 0.003 0.000 0.216 32 D C 1.181 177.476 176.300 -0.009 0.000 0.970 32 D CA 0.885 54.880 54.000 -0.009 0.000 0.889 32 D CB 0.153 40.947 40.800 -0.011 0.000 0.912 32 D HN 0.215 nan 8.370 nan 0.000 0.524 33 K N -0.192 120.203 120.400 -0.009 0.000 2.440 33 K HA 0.072 4.394 4.320 0.003 0.000 0.207 33 K C 0.708 177.306 176.600 -0.004 0.000 1.112 33 K CA 0.179 56.461 56.287 -0.009 0.000 1.036 33 K CB 0.868 33.361 32.500 -0.013 0.000 0.935 33 K HN -0.185 nan 8.250 nan 0.000 0.564 34 E N -0.866 119.332 120.200 -0.003 0.000 2.500 34 E HA 0.121 4.472 4.350 0.003 0.000 0.217 34 E C 0.599 177.200 176.600 0.001 0.000 0.848 34 E CA 0.788 57.188 56.400 0.001 0.000 1.217 34 E CB 1.439 31.141 29.700 0.002 0.000 1.217 34 E HN 0.352 nan 8.360 nan 0.000 0.573 35 G N 2.490 111.290 108.800 -0.000 0.000 2.136 35 G HA2 -0.273 3.689 3.960 0.003 0.000 0.242 35 G HA3 -0.273 3.689 3.960 0.003 0.000 0.242 35 G C 0.065 174.966 174.900 0.001 0.000 0.989 35 G CA 0.478 45.578 45.100 0.000 0.000 0.682 35 G HN 0.214 nan 8.290 nan 0.000 0.522 36 I N 2.399 122.970 120.570 0.002 0.000 2.312 36 I HA 0.546 4.717 4.170 0.003 0.000 0.290 36 I C -1.816 174.302 176.117 0.002 0.000 1.008 36 I CA -3.898 57.404 61.300 0.003 0.000 1.226 36 I CB 0.804 38.807 38.000 0.005 0.000 1.371 36 I HN -0.030 nan 8.210 nan 0.000 0.468 37 P HA 0.086 nan 4.420 nan 0.000 0.264 37 P C -2.258 175.043 177.300 0.002 0.000 1.183 37 P CA -0.988 62.113 63.100 0.002 0.000 0.763 37 P CB -0.081 31.621 31.700 0.003 0.000 0.807 38 P HA -0.154 nan 4.420 nan 0.000 0.234 38 P C 0.544 177.846 177.300 0.004 0.000 1.162 38 P CA 1.004 64.105 63.100 0.002 0.000 0.759 38 P CB 0.089 31.789 31.700 0.001 0.000 0.813 39 D N 0.699 121.101 120.400 0.005 0.000 2.085 39 D HA -0.133 4.508 4.640 0.003 0.000 0.199 39 D C 1.612 177.916 176.300 0.006 0.000 0.981 39 D CA 1.162 55.165 54.000 0.006 0.000 0.834 39 D CB -0.478 40.325 40.800 0.005 0.000 0.992 39 D HN 0.384 nan 8.370 nan 0.000 0.457 40 Q N 0.347 120.151 119.800 0.006 0.000 2.412 40 Q HA 0.172 4.513 4.340 0.003 0.000 0.298 40 Q C -0.443 175.562 176.000 0.008 0.000 0.938 40 Q CA -0.049 55.758 55.803 0.007 0.000 0.968 40 Q CB 0.119 28.861 28.738 0.007 0.000 1.187 40 Q HN 0.191 nan 8.270 nan 0.000 0.421 41 Q N 1.385 121.190 119.800 0.008 0.000 2.341 41 Q HA 0.429 4.770 4.340 0.003 0.000 0.268 41 Q C -1.105 174.900 176.000 0.009 0.000 1.013 41 Q CA -0.458 55.350 55.803 0.008 0.000 0.798 41 Q CB 1.588 30.328 28.738 0.005 0.000 1.253 41 Q HN 0.332 nan 8.270 nan 0.000 0.457 42 R N 3.029 123.537 120.500 0.012 0.000 2.480 42 R HA 0.542 4.884 4.340 0.003 0.000 0.306 42 R C -1.029 175.282 176.300 0.018 0.000 0.958 42 R CA -0.582 55.526 56.100 0.013 0.000 0.861 42 R CB 1.493 31.803 30.300 0.015 0.000 1.171 42 R HN 0.447 nan 8.270 nan 0.000 0.445 43 L N 5.101 126.327 121.223 0.006 0.000 2.325 43 L HA 0.518 4.860 4.340 0.003 0.000 0.281 43 L C -0.820 176.057 176.870 0.013 0.000 1.004 43 L CA -0.929 53.916 54.840 0.008 0.000 0.823 43 L CB 1.426 43.468 42.059 -0.029 0.000 1.236 43 L HN 0.408 nan 8.230 nan 0.000 0.415 44 I N 3.422 124.038 120.570 0.076 0.000 2.493 44 I HA 0.490 4.662 4.170 0.003 0.000 0.298 44 I C -0.704 175.539 176.117 0.210 0.000 0.998 44 I CA -0.350 61.006 61.300 0.095 0.000 1.137 44 I CB 1.691 39.740 38.000 0.082 0.000 1.310 44 I HN 0.265 nan 8.210 nan 0.000 0.445 45 F N 5.495 125.429 119.950 -0.026 0.000 2.585 45 F HA 0.659 5.187 4.527 0.002 0.000 0.319 45 F C 0.289 176.099 175.800 0.016 0.000 1.165 45 F CA -0.809 57.190 58.000 -0.000 0.000 0.949 45 F CB 1.525 40.479 39.000 -0.077 0.000 1.218 45 F HN 0.751 nan 8.300 nan 0.000 0.453 46 A N 3.972 126.473 122.820 -0.532 0.000 2.667 46 A HA 0.196 4.518 4.320 0.003 0.000 0.298 46 A C 1.694 179.173 177.584 -0.176 0.000 1.483 46 A CA 1.409 53.184 52.037 -0.437 0.000 0.738 46 A CB -2.108 16.534 19.000 -0.597 0.000 1.067 46 A HN 2.750 nan 8.150 nan 0.000 0.451 47 G N -1.629 107.107 108.800 -0.107 0.000 2.196 47 G HA2 -0.330 3.632 3.960 0.003 0.000 0.268 47 G HA3 -0.330 3.632 3.960 0.003 0.000 0.268 47 G C 0.224 175.108 174.900 -0.025 0.000 0.975 47 G CA 1.380 46.444 45.100 -0.060 0.000 0.648 47 G HN 1.180 nan 8.290 nan 0.000 0.538 48 K N 0.083 120.477 120.400 -0.011 0.000 2.208 48 K HA 0.510 4.832 4.320 0.003 0.000 0.247 48 K C -0.031 176.578 176.600 0.014 0.000 0.953 48 K CA -0.741 55.559 56.287 0.022 0.000 0.837 48 K CB 1.775 34.315 32.500 0.067 0.000 1.131 48 K HN 0.359 nan 8.250 nan 0.000 0.431 49 Q N 2.318 122.127 119.800 0.015 0.000 2.256 49 Q HA 0.329 4.671 4.340 0.003 0.000 0.254 49 Q C -0.678 175.298 176.000 -0.039 0.000 0.916 49 Q CA -0.527 55.272 55.803 -0.006 0.000 0.932 49 Q CB 0.747 29.492 28.738 0.011 0.000 1.207 49 Q HN 0.436 nan 8.270 nan 0.000 0.426 50 L N 2.720 123.858 121.223 -0.142 0.000 2.395 50 L HA 0.338 4.679 4.340 0.003 0.000 0.269 50 L C 0.094 176.957 176.870 -0.012 0.000 1.133 50 L CA -0.487 54.192 54.840 -0.269 0.000 0.812 50 L CB 0.707 42.468 42.059 -0.497 0.000 1.125 50 L HN 0.626 nan 8.230 nan 0.000 0.452 51 E N 0.546 120.841 120.200 0.160 0.000 2.250 51 E HA 0.114 4.465 4.350 0.003 0.000 0.265 51 E C 0.282 176.954 176.600 0.121 0.000 1.033 51 E CA -0.405 56.078 56.400 0.139 0.000 0.888 51 E CB 1.061 30.856 29.700 0.159 0.000 1.151 51 E HN 0.437 nan 8.360 nan 0.000 0.412 52 D N 1.160 121.606 120.400 0.076 0.000 2.084 52 D HA -0.070 4.572 4.640 0.003 0.000 0.196 52 D C 0.682 177.019 176.300 0.063 0.000 0.985 52 D CA 1.063 55.097 54.000 0.057 0.000 0.826 52 D CB -0.171 40.651 40.800 0.036 0.000 0.978 52 D HN 0.533 nan 8.370 nan 0.000 0.456 53 G N 0.850 109.684 108.800 0.056 0.000 3.008 53 G HA2 0.288 4.249 3.960 0.003 0.000 0.272 53 G HA3 0.288 4.249 3.960 0.003 0.000 0.272 53 G C -0.008 174.920 174.900 0.046 0.000 0.764 53 G CA -0.056 45.069 45.100 0.041 0.000 2.029 53 G HN -0.048 nan 8.290 nan 0.000 0.587 54 R N -0.239 120.301 120.500 0.067 0.000 2.664 54 R HA 0.469 4.810 4.340 0.003 0.000 0.260 54 R C -0.120 176.232 176.300 0.087 0.000 1.062 54 R CA -0.457 55.678 56.100 0.058 0.000 0.902 54 R CB 1.073 31.438 30.300 0.108 0.000 1.258 54 R HN 0.335 nan 8.270 nan 0.000 0.465 55 T N -0.403 114.175 114.554 0.040 0.000 2.944 55 T HA 0.365 4.716 4.350 0.003 0.000 0.284 55 T C 1.381 176.139 174.700 0.097 0.000 1.010 55 T CA -0.882 61.247 62.100 0.049 0.000 1.025 55 T CB 0.833 69.706 68.868 0.008 0.000 1.079 55 T HN 0.453 nan 8.240 nan 0.000 0.516 56 L N 1.425 122.685 121.223 0.062 0.000 2.127 56 L HA -0.103 4.239 4.340 0.003 0.000 0.211 56 L C 3.084 179.978 176.870 0.040 0.000 1.089 56 L CA 1.727 56.592 54.840 0.042 0.000 0.757 56 L CB -0.703 41.331 42.059 -0.042 0.000 0.899 56 L HN 0.958 nan 8.230 nan 0.000 0.434 57 S N -1.525 114.184 115.700 0.015 0.000 2.453 57 S HA -0.143 4.328 4.470 0.003 0.000 0.231 57 S C 1.452 176.050 174.600 -0.003 0.000 1.005 57 S CA 0.943 59.146 58.200 0.006 0.000 0.949 57 S CB -0.261 62.936 63.200 -0.006 0.000 0.774 57 S HN 0.353 nan 8.310 nan 0.000 0.510 58 D N 0.918 121.297 120.400 -0.035 0.000 2.144 58 D HA -0.014 4.628 4.640 0.003 0.000 0.200 58 D C 0.690 176.869 176.300 -0.201 0.000 0.978 58 D CA 1.069 54.976 54.000 -0.155 0.000 0.833 58 D CB -0.359 40.276 40.800 -0.274 0.000 0.961 58 D HN 0.626 nan 8.370 nan 0.000 0.470 59 Y N 0.294 120.610 120.300 0.027 0.000 2.532 59 Y HA 0.178 4.730 4.550 0.004 0.000 0.283 59 Y C 0.055 176.025 175.900 0.117 0.000 1.181 59 Y CA -0.327 57.824 58.100 0.085 0.000 1.256 59 Y CB -0.788 37.726 38.460 0.091 0.000 1.112 59 Y HN -0.124 nan 8.280 nan 0.000 0.521 60 N N 1.062 119.854 118.700 0.155 0.000 2.714 60 N HA -0.223 4.519 4.740 0.003 0.000 0.252 60 N C -0.936 174.661 175.510 0.144 0.000 1.014 60 N CA 0.050 53.179 53.050 0.132 0.000 0.735 60 N CB -0.985 37.587 38.487 0.143 0.000 0.924 60 N HN 0.342 nan 8.380 nan 0.000 0.540 61 I N 1.260 121.841 120.570 0.018 0.000 2.322 61 I HA 0.056 4.228 4.170 0.003 0.000 0.292 61 I C 0.715 176.790 176.117 -0.070 0.000 1.060 61 I CA -0.254 60.943 61.300 -0.172 0.000 1.309 61 I CB 0.604 38.364 38.000 -0.400 0.000 1.415 61 I HN 0.129 nan 8.210 nan 0.000 0.492 62 Q N 5.783 125.585 119.800 0.004 0.000 2.312 62 Q HA 0.244 4.585 4.340 0.003 0.000 0.236 62 Q C 0.031 176.033 176.000 0.002 0.000 0.965 62 Q CA -0.530 55.286 55.803 0.022 0.000 0.894 62 Q CB 1.415 30.193 28.738 0.066 0.000 1.225 62 Q HN 0.485 nan 8.270 nan 0.000 0.478 63 K N 0.751 121.152 120.400 0.001 0.000 2.397 63 K HA -0.159 4.163 4.320 0.003 0.000 0.265 63 K C -0.096 176.523 176.600 0.031 0.000 0.982 63 K CA 0.448 56.729 56.287 -0.010 0.000 0.931 63 K CB 0.345 32.839 32.500 -0.011 0.000 0.943 63 K HN 0.573 nan 8.250 nan 0.000 0.501 64 E N -0.627 119.584 120.200 0.019 0.000 3.812 64 E HA -0.262 4.089 4.350 0.003 0.000 0.321 64 E C -0.175 176.611 176.600 0.310 0.000 0.674 64 E CA 1.575 58.073 56.400 0.164 0.000 1.113 64 E CB -1.327 28.490 29.700 0.195 0.000 1.602 64 E HN 0.782 nan 8.360 nan 0.000 0.440 65 S N -1.170 114.634 115.700 0.173 0.000 2.611 65 S HA 0.314 4.786 4.470 0.003 0.000 0.252 65 S C 0.549 175.301 174.600 0.253 0.000 1.369 65 S CA 0.147 58.466 58.200 0.198 0.000 0.975 65 S CB 1.622 64.903 63.200 0.135 0.000 0.937 65 S HN 0.302 nan 8.310 nan 0.000 0.584 66 T N -0.041 114.641 114.554 0.215 0.000 2.876 66 T HA 0.634 4.986 4.350 0.003 0.000 0.289 66 T C -1.185 173.536 174.700 0.035 0.000 1.014 66 T CA -0.793 61.386 62.100 0.131 0.000 0.986 66 T CB 0.470 69.355 68.868 0.029 0.000 1.021 66 T HN 0.527 nan 8.240 nan 0.000 0.458 67 L N 4.066 125.238 121.223 -0.086 0.000 2.333 67 L HA 0.616 4.958 4.340 0.003 0.000 0.269 67 L C -0.162 176.521 176.870 -0.311 0.000 1.010 67 L CA -0.897 53.877 54.840 -0.111 0.000 0.818 67 L CB 2.049 44.072 42.059 -0.060 0.000 1.306 67 L HN 0.673 nan 8.230 nan 0.000 0.430 68 H N 3.831 122.951 119.070 0.083 0.000 2.469 68 H HA 0.604 5.160 4.556 0.001 0.000 0.342 68 H C -1.105 174.242 175.328 0.031 0.000 1.115 68 H CA -0.661 55.417 56.048 0.051 0.000 1.204 68 H CB 1.928 31.715 29.762 0.042 0.000 1.492 68 H HN 0.249 nan 8.280 nan 0.000 0.499 69 L N 0.868 122.163 121.223 0.120 0.000 2.385 69 L HA 0.559 4.900 4.340 0.003 0.000 0.273 69 L C -0.511 176.397 176.870 0.064 0.000 0.990 69 L CA -1.139 53.743 54.840 0.070 0.000 0.821 69 L CB 1.191 43.271 42.059 0.036 0.000 1.279 69 L HN 0.206 nan 8.230 nan 0.000 0.412 70 V N 4.345 124.287 119.914 0.047 0.000 2.349 70 V HA 0.304 4.426 4.120 0.003 0.000 0.284 70 V C 0.365 176.473 176.094 0.023 0.000 1.014 70 V CA -0.629 61.691 62.300 0.034 0.000 0.826 70 V CB 1.832 33.672 31.823 0.028 0.000 1.009 70 V HN 0.536 nan 8.190 nan 0.000 0.431 71 L N 4.068 125.303 121.223 0.020 0.000 2.628 71 L HA 0.154 4.495 4.340 0.003 0.000 0.274 71 L C 1.012 177.889 176.870 0.012 0.000 1.209 71 L CA 0.712 55.561 54.840 0.014 0.000 0.930 71 L CB -0.755 41.312 42.059 0.013 0.000 1.183 71 L HN 0.751 nan 8.230 nan 0.000 0.492 72 R N 1.990 122.496 120.500 0.010 0.000 2.697 72 R HA 0.042 4.384 4.340 0.003 0.000 0.265 72 R C 0.255 176.559 176.300 0.007 0.000 1.009 72 R CA -0.418 55.688 56.100 0.009 0.000 1.099 72 R CB 0.398 30.703 30.300 0.008 0.000 0.965 72 R HN 0.485 nan 8.270 nan 0.000 0.428 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.342 4.340 0.003 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.004 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502