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 1wtp_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVKFKYKGE EKEVDTSKIK KVWRVGKFVS FTYDDNGKTG RGAVSEKDAP DATA SEQUENCE KELLDMLARA ERE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.064 176.094 -0.051 0.000 1.182 2 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 2 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 3 K N 2.537 122.909 120.400 -0.047 0.000 2.221 3 K HA 0.915 5.231 4.320 -0.006 0.000 0.243 3 K C -1.176 175.393 176.600 -0.052 0.000 0.968 3 K CA -0.864 55.391 56.287 -0.053 0.000 0.846 3 K CB 2.369 34.845 32.500 -0.040 0.000 1.141 3 K HN 0.771 nan 8.250 nan 0.000 0.434 4 V N 3.677 123.560 119.914 -0.052 0.000 2.384 4 V HA 0.274 4.390 4.120 -0.006 0.000 0.287 4 V C -0.914 175.275 176.094 0.158 0.000 1.020 4 V CA -0.869 61.425 62.300 -0.010 0.000 0.850 4 V CB 1.072 32.782 31.823 -0.190 0.000 0.987 4 V HN 0.734 nan 8.190 nan 0.000 0.436 5 K N 5.195 125.676 120.400 0.136 0.000 2.183 5 K HA 0.800 5.116 4.320 -0.006 0.000 0.274 5 K C -0.801 175.966 176.600 0.278 0.000 1.009 5 K CA -0.281 56.073 56.287 0.112 0.000 0.888 5 K CB 1.096 33.612 32.500 0.027 0.000 1.078 5 K HN 0.501 nan 8.250 nan 0.000 0.459 6 F N -1.271 118.707 119.950 0.046 0.000 2.685 6 F HA 0.602 5.135 4.527 0.010 0.000 0.315 6 F C -1.240 174.599 175.800 0.065 0.000 1.126 6 F CA -1.335 56.711 58.000 0.075 0.000 0.950 6 F CB 1.736 40.826 39.000 0.150 0.000 1.360 6 F HN 0.457 nan 8.300 nan 0.000 0.469 7 K N 1.350 121.885 120.400 0.226 0.000 2.376 7 K HA 0.514 4.830 4.320 -0.006 0.000 0.257 7 K C -2.484 174.268 176.600 0.254 0.000 0.939 7 K CA -0.763 55.584 56.287 0.102 0.000 0.809 7 K CB 1.724 34.247 32.500 0.038 0.000 1.121 7 K HN 0.843 nan 8.250 nan 0.000 0.425 8 Y N 3.713 124.051 120.300 0.062 0.000 2.332 8 Y HA 0.190 4.732 4.550 -0.013 0.000 0.325 8 Y C -0.809 175.117 175.900 0.043 0.000 1.054 8 Y CA -0.498 57.663 58.100 0.102 0.000 1.119 8 Y CB 1.202 39.810 38.460 0.248 0.000 1.168 8 Y HN 0.663 nan 8.280 nan 0.000 0.439 9 K N 4.335 124.647 120.400 -0.147 0.000 3.244 9 K HA -0.228 4.089 4.320 -0.006 0.000 0.270 9 K C 0.894 177.486 176.600 -0.014 0.000 1.016 9 K CA 1.013 57.253 56.287 -0.078 0.000 0.754 9 K CB -1.654 30.860 32.500 0.023 0.000 1.326 9 K HN 1.355 nan 8.250 nan 0.000 0.465 10 G N -0.151 108.631 108.800 -0.030 0.000 2.302 10 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.263 10 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.263 10 G C -0.000 174.896 174.900 -0.006 0.000 0.995 10 G CA 0.936 46.026 45.100 -0.018 0.000 0.622 10 G HN 0.522 nan 8.290 nan 0.000 0.538 11 E N 0.871 121.078 120.200 0.013 0.000 2.227 11 E HA 0.492 4.838 4.350 -0.006 0.000 0.282 11 E C -0.211 176.362 176.600 -0.044 0.000 1.015 11 E CA -0.550 55.847 56.400 -0.005 0.000 0.823 11 E CB 1.168 30.877 29.700 0.015 0.000 1.081 11 E HN 0.275 nan 8.360 nan 0.000 0.396 12 E N 3.110 123.264 120.200 -0.077 0.000 2.289 12 E HA 0.134 4.480 4.350 -0.006 0.000 0.278 12 E C -0.919 175.544 176.600 -0.229 0.000 1.032 12 E CA 0.008 56.330 56.400 -0.131 0.000 0.854 12 E CB 0.545 30.191 29.700 -0.091 0.000 1.046 12 E HN 0.244 nan 8.360 nan 0.000 0.409 13 K N 2.959 123.084 120.400 -0.457 0.000 2.439 13 K HA 0.503 4.819 4.320 -0.006 0.000 0.260 13 K C -0.844 175.361 176.600 -0.659 0.000 1.032 13 K CA -0.963 54.965 56.287 -0.599 0.000 0.882 13 K CB 2.155 34.154 32.500 -0.835 0.000 1.420 13 K HN 0.457 nan 8.250 nan 0.000 0.455 14 E N 0.959 120.901 120.200 -0.430 0.000 2.343 14 E HA 0.438 4.785 4.350 -0.006 0.000 0.278 14 E C -2.113 174.428 176.600 -0.099 0.000 0.910 14 E CA -0.764 55.515 56.400 -0.202 0.000 0.757 14 E CB 2.744 32.372 29.700 -0.120 0.000 1.218 14 E HN 0.252 nan 8.360 nan 0.000 0.435 15 V N 3.228 123.142 119.914 -0.000 0.000 2.888 15 V HA 0.327 4.443 4.120 -0.006 0.000 0.309 15 V C -1.548 174.490 176.094 -0.093 0.000 1.114 15 V CA -0.754 61.499 62.300 -0.077 0.000 0.940 15 V CB 2.128 33.798 31.823 -0.254 0.000 1.021 15 V HN 0.717 nan 8.190 nan 0.000 0.426 16 D N 3.303 123.659 120.400 -0.073 0.000 2.372 16 D HA 0.193 4.829 4.640 -0.006 0.000 0.243 16 D C 1.342 177.585 176.300 -0.094 0.000 1.121 16 D CA 0.544 54.504 54.000 -0.067 0.000 0.898 16 D CB 1.811 42.590 40.800 -0.034 0.000 1.202 16 D HN 0.832 nan 8.370 nan 0.000 0.428 17 T N -2.217 112.276 114.554 -0.102 0.000 3.072 17 T HA -0.102 4.244 4.350 -0.006 0.000 0.266 17 T C 1.458 176.119 174.700 -0.065 0.000 1.127 17 T CA 0.540 62.568 62.100 -0.120 0.000 1.107 17 T CB -0.172 68.628 68.868 -0.113 0.000 0.910 17 T HN 0.231 nan 8.240 nan 0.000 0.513 18 S N 1.808 117.485 115.700 -0.038 0.000 2.474 18 S HA 0.066 4.533 4.470 -0.006 0.000 0.235 18 S C 1.631 176.237 174.600 0.010 0.000 0.997 18 S CA 0.398 58.591 58.200 -0.011 0.000 0.949 18 S CB -0.155 63.042 63.200 -0.005 0.000 0.766 18 S HN 0.574 nan 8.310 nan 0.000 0.517 19 K N 0.371 120.780 120.400 0.016 0.000 2.374 19 K HA 0.344 4.661 4.320 -0.006 0.000 0.202 19 K C -0.175 176.493 176.600 0.114 0.000 1.040 19 K CA -0.045 56.285 56.287 0.071 0.000 1.085 19 K CB 0.461 33.023 32.500 0.104 0.000 0.873 19 K HN 0.363 nan 8.250 nan 0.000 0.539 20 I N 1.934 122.531 120.570 0.045 0.000 2.441 20 I HA 0.012 4.178 4.170 -0.006 0.000 0.287 20 I C 0.881 177.049 176.117 0.086 0.000 1.049 20 I CA 0.053 61.392 61.300 0.066 0.000 1.381 20 I CB 1.110 39.026 38.000 -0.139 0.000 1.409 20 I HN 0.022 nan 8.210 nan 0.000 0.523 21 K N 4.734 125.223 120.400 0.148 0.000 2.312 21 K HA 0.250 4.566 4.320 -0.006 0.000 0.223 21 K C 0.011 176.704 176.600 0.156 0.000 1.043 21 K CA 0.052 56.417 56.287 0.129 0.000 0.981 21 K CB 0.084 32.659 32.500 0.125 0.000 1.142 21 K HN 0.364 nan 8.250 nan 0.000 0.463 22 K N 1.666 122.204 120.400 0.229 0.000 2.143 22 K HA 0.336 4.652 4.320 -0.006 0.000 0.272 22 K C -0.868 175.967 176.600 0.392 0.000 1.001 22 K CA -0.591 55.880 56.287 0.308 0.000 0.915 22 K CB 1.820 34.540 32.500 0.366 0.000 1.047 22 K HN 0.106 nan 8.250 nan 0.000 0.458 23 V N -0.465 119.672 119.914 0.373 0.000 2.760 23 V HA 0.800 4.916 4.120 -0.006 0.000 0.309 23 V C -1.573 174.744 176.094 0.373 0.000 1.077 23 V CA -0.853 61.592 62.300 0.243 0.000 0.910 23 V CB 0.686 32.578 31.823 0.116 0.000 1.008 23 V HN 1.036 nan 8.190 nan 0.000 0.424 24 W N 2.256 123.592 121.300 0.059 0.000 3.025 24 W HA 0.834 5.491 4.660 -0.005 0.000 0.343 24 W C -0.972 175.525 176.519 -0.036 0.000 1.246 24 W CA -1.116 56.231 57.345 0.002 0.000 1.178 24 W CB 1.546 30.997 29.460 -0.015 0.000 1.463 24 W HN 0.869 nan 8.180 nan 0.000 0.578 25 R N 1.203 121.784 120.500 0.135 0.000 2.474 25 R HA 0.733 5.070 4.340 -0.006 0.000 0.295 25 R C -1.826 174.400 176.300 -0.123 0.000 0.980 25 R CA -0.672 55.389 56.100 -0.065 0.000 0.934 25 R CB 1.729 32.012 30.300 -0.028 0.000 1.101 25 R HN 0.576 nan 8.270 nan 0.000 0.469 26 V N 5.408 125.028 119.914 -0.490 0.000 2.419 26 V HA 0.371 4.487 4.120 -0.006 0.000 0.287 26 V C 0.962 176.735 176.094 -0.536 0.000 1.017 26 V CA 0.231 62.163 62.300 -0.613 0.000 0.844 26 V CB 0.771 31.808 31.823 -1.310 0.000 1.011 26 V HN 1.178 nan 8.190 nan 0.000 0.429 27 G N 5.225 113.901 108.800 -0.207 0.000 2.672 27 G HA2 -0.360 3.596 3.960 -0.006 0.000 0.332 27 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.332 27 G C 0.842 175.709 174.900 -0.054 0.000 1.213 27 G CA 1.037 46.090 45.100 -0.079 0.000 0.980 27 G HN 0.615 nan 8.290 nan 0.000 0.548 28 K N 0.866 121.282 120.400 0.028 0.000 2.410 28 K HA 0.387 4.703 4.320 -0.006 0.000 0.200 28 K C 0.171 176.867 176.600 0.159 0.000 1.023 28 K CA 0.131 56.464 56.287 0.076 0.000 1.149 28 K CB -0.021 32.537 32.500 0.097 0.000 0.859 28 K HN 0.427 nan 8.250 nan 0.000 0.514 29 F N -2.423 117.528 119.950 0.002 0.000 2.611 29 F HA 0.571 5.096 4.527 -0.003 0.000 0.324 29 F C -0.596 175.177 175.800 -0.045 0.000 1.061 29 F CA -1.475 56.516 58.000 -0.015 0.000 0.954 29 F CB 0.745 39.732 39.000 -0.022 0.000 1.301 29 F HN -0.439 nan 8.300 nan 0.000 0.482 30 V N 2.078 122.141 119.914 0.250 0.000 2.370 30 V HA 0.487 4.603 4.120 -0.006 0.000 0.279 30 V C -0.177 175.980 176.094 0.105 0.000 1.029 30 V CA -0.379 61.966 62.300 0.075 0.000 0.870 30 V CB 0.873 32.752 31.823 0.094 0.000 0.984 30 V HN 0.925 nan 8.190 nan 0.000 0.451 31 S N 4.536 120.041 115.700 -0.324 0.000 2.593 31 S HA 0.948 5.414 4.470 -0.006 0.000 0.297 31 S C -0.873 173.178 174.600 -0.916 0.000 1.112 31 S CA -0.464 57.313 58.200 -0.704 0.000 1.043 31 S CB 1.019 63.541 63.200 -1.131 0.000 1.054 31 S HN 0.633 nan 8.310 nan 0.000 0.516 32 F N -0.383 119.115 119.950 -0.754 0.000 2.741 32 F HA 0.750 5.271 4.527 -0.010 0.000 0.313 32 F C -0.469 175.223 175.800 -0.180 0.000 1.153 32 F CA -0.977 56.742 58.000 -0.467 0.000 0.931 32 F CB 0.957 39.806 39.000 -0.253 0.000 1.335 32 F HN 0.526 nan 8.300 nan 0.000 0.460 33 T N -0.895 113.815 114.554 0.260 0.000 2.930 33 T HA 0.854 5.200 4.350 -0.006 0.000 0.290 33 T C -1.384 173.536 174.700 0.367 0.000 1.052 33 T CA -0.680 61.540 62.100 0.200 0.000 1.017 33 T CB 2.223 71.198 68.868 0.177 0.000 1.137 33 T HN 1.444 nan 8.240 nan 0.000 0.511 34 Y N -1.875 118.494 120.300 0.115 0.000 2.656 34 Y HA 0.625 5.169 4.550 -0.011 0.000 0.334 34 Y C -1.661 174.280 175.900 0.069 0.000 1.179 34 Y CA -1.458 56.706 58.100 0.105 0.000 1.050 34 Y CB 0.462 39.009 38.460 0.145 0.000 1.308 34 Y HN 0.467 nan 8.280 nan 0.000 0.456 35 D N 1.981 122.521 120.400 0.234 0.000 2.325 35 D HA 0.150 4.786 4.640 -0.006 0.000 0.251 35 D C -1.002 175.415 176.300 0.196 0.000 1.196 35 D CA 0.534 54.607 54.000 0.121 0.000 0.866 35 D CB 1.164 42.029 40.800 0.109 0.000 1.101 35 D HN 0.608 nan 8.370 nan 0.000 0.476 36 D N 2.230 122.658 120.400 0.048 0.000 2.551 36 D HA 0.002 4.638 4.640 -0.006 0.000 0.294 36 D C -0.245 176.088 176.300 0.054 0.000 1.201 36 D CA -0.653 53.413 54.000 0.109 0.000 0.941 36 D CB -0.303 40.487 40.800 -0.016 0.000 0.995 36 D HN 0.100 nan 8.370 nan 0.000 0.502 37 N N 1.925 120.666 118.700 0.068 0.000 2.789 37 N HA -0.267 4.469 4.740 -0.006 0.000 0.309 37 N C 1.159 176.683 175.510 0.022 0.000 1.174 37 N CA 1.892 54.967 53.050 0.043 0.000 0.740 37 N CB -0.277 38.235 38.487 0.043 0.000 1.019 37 N HN 0.783 nan 8.380 nan 0.000 0.571 38 G N 1.953 110.761 108.800 0.014 0.000 2.399 38 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.216 38 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.216 38 G C -0.182 174.713 174.900 -0.008 0.000 1.096 38 G CA 0.680 45.783 45.100 0.005 0.000 0.650 38 G HN 0.855 nan 8.290 nan 0.000 0.512 39 K N 0.242 120.629 120.400 -0.022 0.000 2.395 39 K HA 0.735 5.051 4.320 -0.006 0.000 0.247 39 K C -1.187 175.354 176.600 -0.099 0.000 0.973 39 K CA -0.705 55.553 56.287 -0.048 0.000 0.828 39 K CB 1.913 34.386 32.500 -0.045 0.000 1.272 39 K HN 0.021 nan 8.250 nan 0.000 0.439 40 T N 1.303 115.784 114.554 -0.122 0.000 2.743 40 T HA 0.344 4.690 4.350 -0.006 0.000 0.293 40 T C 0.131 174.625 174.700 -0.344 0.000 0.945 40 T CA -0.511 61.469 62.100 -0.201 0.000 1.030 40 T CB 1.105 69.909 68.868 -0.106 0.000 0.912 40 T HN 0.692 nan 8.240 nan 0.000 0.483 41 G N 2.729 111.076 108.800 -0.755 0.000 2.511 41 G HA2 0.679 4.635 3.960 -0.006 0.000 0.316 41 G HA3 0.679 4.635 3.960 -0.006 0.000 0.316 41 G C -0.692 173.756 174.900 -0.753 0.000 1.210 41 G CA -0.885 43.673 45.100 -0.902 0.000 0.969 41 G HN 0.599 nan 8.290 nan 0.000 0.492 42 R N -1.099 119.091 120.500 -0.517 0.000 2.686 42 R HA 0.663 4.999 4.340 -0.006 0.000 0.286 42 R C -0.176 175.676 176.300 -0.747 0.000 0.969 42 R CA -0.503 55.334 56.100 -0.439 0.000 0.898 42 R CB 2.425 32.584 30.300 -0.235 0.000 1.183 42 R HN 0.776 nan 8.270 nan 0.000 0.456 43 G N 0.157 108.301 108.800 -1.095 0.000 2.690 43 G HA2 0.778 4.734 3.960 -0.006 0.000 0.291 43 G HA3 0.778 4.734 3.960 -0.006 0.000 0.291 43 G C -1.787 172.102 174.900 -1.684 0.000 1.403 43 G CA -0.585 43.552 45.100 -1.605 0.000 0.864 43 G HN 0.663 nan 8.290 nan 0.000 0.480 44 A N -0.869 121.449 122.820 -0.836 0.000 2.566 44 A HA 0.837 5.153 4.320 -0.006 0.000 0.297 44 A C -1.626 175.931 177.584 -0.046 0.000 1.059 44 A CA -0.440 51.370 52.037 -0.378 0.000 0.691 44 A CB 1.849 20.654 19.000 -0.324 0.000 1.282 44 A HN 2.099 nan 8.150 nan 0.000 0.401 45 V N 1.990 121.974 119.914 0.116 0.000 2.888 45 V HA 0.743 4.860 4.120 -0.006 0.000 0.309 45 V C 0.283 176.464 176.094 0.144 0.000 1.114 45 V CA 0.141 62.521 62.300 0.133 0.000 0.940 45 V CB 2.270 34.214 31.823 0.202 0.000 1.021 45 V HN 1.977 nan 8.190 nan 0.000 0.426 46 S N 3.503 119.264 115.700 0.101 0.000 2.563 46 S HA 0.145 4.611 4.470 -0.006 0.000 0.284 46 S C 0.839 175.509 174.600 0.115 0.000 1.331 46 S CA 0.687 58.965 58.200 0.130 0.000 1.047 46 S CB 0.764 64.011 63.200 0.079 0.000 0.859 46 S HN 0.866 nan 8.310 nan 0.000 0.514 47 E N 1.998 122.265 120.200 0.112 0.000 2.085 47 E HA -0.227 4.119 4.350 -0.006 0.000 0.194 47 E C 2.064 178.695 176.600 0.052 0.000 0.994 47 E CA 1.684 58.128 56.400 0.072 0.000 0.801 47 E CB -0.208 29.526 29.700 0.057 0.000 0.743 47 E HN 0.942 nan 8.360 nan 0.000 0.453 48 K N 0.647 121.078 120.400 0.051 0.000 2.211 48 K HA -0.171 4.145 4.320 -0.006 0.000 0.204 48 K C 0.856 177.476 176.600 0.033 0.000 1.047 48 K CA 1.793 58.102 56.287 0.036 0.000 0.935 48 K CB 0.101 32.621 32.500 0.034 0.000 0.728 48 K HN -0.026 nan 8.250 nan 0.000 0.452 49 D N 0.879 121.304 120.400 0.042 0.000 2.349 49 D HA 0.149 4.785 4.640 -0.006 0.000 0.214 49 D C 0.047 176.370 176.300 0.039 0.000 1.063 49 D CA 0.244 54.267 54.000 0.039 0.000 0.847 49 D CB 0.494 41.322 40.800 0.046 0.000 0.933 49 D HN 0.398 nan 8.370 nan 0.000 0.513 50 A N 2.362 125.205 122.820 0.039 0.000 2.425 50 A HA 0.418 4.734 4.320 -0.006 0.000 0.249 50 A C -2.075 175.509 177.584 0.001 0.000 1.084 50 A CA -0.889 51.161 52.037 0.023 0.000 0.781 50 A CB 0.116 19.130 19.000 0.023 0.000 1.019 50 A HN -0.069 nan 8.150 nan 0.000 0.490 51 P HA 0.186 nan 4.420 nan 0.000 0.278 51 P C 0.302 177.586 177.300 -0.027 0.000 1.238 51 P CA -0.458 62.628 63.100 -0.023 0.000 0.794 51 P CB 1.128 32.807 31.700 -0.034 0.000 0.955 52 K N 2.891 123.280 120.400 -0.019 0.000 2.077 52 K HA -0.272 4.044 4.320 -0.006 0.000 0.213 52 K C 1.901 178.485 176.600 -0.025 0.000 1.051 52 K CA 2.588 58.865 56.287 -0.017 0.000 0.929 52 K CB -0.992 31.500 32.500 -0.013 0.000 0.715 52 K HN 0.535 nan 8.250 nan 0.000 0.451 53 E N -0.255 119.925 120.200 -0.034 0.000 2.130 53 E HA -0.201 4.146 4.350 -0.006 0.000 0.196 53 E C 1.887 178.453 176.600 -0.056 0.000 0.998 53 E CA 1.551 57.926 56.400 -0.042 0.000 0.806 53 E CB -0.418 29.253 29.700 -0.048 0.000 0.738 53 E HN 0.355 nan 8.360 nan 0.000 0.459 54 L N 0.026 121.204 121.223 -0.075 0.000 2.072 54 L HA 0.030 4.367 4.340 -0.006 0.000 0.205 54 L C 2.072 178.909 176.870 -0.054 0.000 1.079 54 L CA 1.450 56.229 54.840 -0.101 0.000 0.752 54 L CB -0.289 41.682 42.059 -0.147 0.000 0.906 54 L HN 0.278 nan 8.230 nan 0.000 0.436 55 L N -0.650 120.553 121.223 -0.033 0.000 2.141 55 L HA -0.162 4.174 4.340 -0.006 0.000 0.209 55 L C 2.111 178.976 176.870 -0.009 0.000 1.094 55 L CA 0.912 55.744 54.840 -0.012 0.000 0.763 55 L CB -0.813 41.243 42.059 -0.005 0.000 0.908 55 L HN 0.281 nan 8.230 nan 0.000 0.437 56 D N 0.093 120.484 120.400 -0.015 0.000 2.097 56 D HA -0.151 4.486 4.640 -0.006 0.000 0.197 56 D C 2.360 178.657 176.300 -0.005 0.000 0.984 56 D CA 1.295 55.290 54.000 -0.009 0.000 0.826 56 D CB -0.093 40.700 40.800 -0.012 0.000 0.973 56 D HN 0.285 nan 8.370 nan 0.000 0.460 57 M N 0.028 119.620 119.600 -0.014 0.000 2.149 57 M HA -0.150 4.326 4.480 -0.006 0.000 0.261 57 M C 2.172 178.480 176.300 0.015 0.000 1.064 57 M CA 0.810 56.107 55.300 -0.005 0.000 1.102 57 M CB -0.180 32.407 32.600 -0.023 0.000 1.369 57 M HN 0.025 nan 8.290 nan 0.000 0.408 58 L N 0.733 121.964 121.223 0.013 0.000 2.046 58 L HA -0.064 4.272 4.340 -0.006 0.000 0.208 58 L C 2.546 179.436 176.870 0.035 0.000 1.077 58 L CA 2.022 56.882 54.840 0.034 0.000 0.747 58 L CB -0.796 41.279 42.059 0.025 0.000 0.896 58 L HN 0.182 nan 8.230 nan 0.000 0.432 59 A N -0.334 122.498 122.820 0.021 0.000 1.902 59 A HA -0.240 4.076 4.320 -0.006 0.000 0.217 59 A C 2.550 180.147 177.584 0.022 0.000 1.181 59 A CA 1.762 53.811 52.037 0.019 0.000 0.623 59 A CB -0.683 18.324 19.000 0.012 0.000 0.818 59 A HN 0.508 nan 8.150 nan 0.000 0.443 60 R N -0.381 120.131 120.500 0.020 0.000 2.083 60 R HA -0.149 4.187 4.340 -0.006 0.000 0.237 60 R C 2.336 178.654 176.300 0.030 0.000 1.137 60 R CA 1.580 57.693 56.100 0.021 0.000 0.951 60 R CB -0.449 29.862 30.300 0.018 0.000 0.851 60 R HN 0.445 nan 8.270 nan 0.000 0.434 61 A N 0.899 123.745 122.820 0.044 0.000 1.940 61 A HA -0.191 4.125 4.320 -0.006 0.000 0.219 61 A C 1.904 179.519 177.584 0.052 0.000 1.176 61 A CA 1.671 53.743 52.037 0.058 0.000 0.631 61 A CB -0.421 18.637 19.000 0.096 0.000 0.814 61 A HN 0.517 nan 8.150 nan 0.000 0.446 62 E N -0.750 119.480 120.200 0.049 0.000 2.150 62 E HA -0.105 4.242 4.350 -0.006 0.000 0.193 62 E C 1.837 178.451 176.600 0.024 0.000 0.985 62 E CA 0.609 57.032 56.400 0.039 0.000 0.814 62 E CB -0.076 29.646 29.700 0.037 0.000 0.752 62 E HN 0.494 nan 8.360 nan 0.000 0.466 63 R N 0.380 120.892 120.500 0.021 0.000 2.328 63 R HA 0.049 4.386 4.340 -0.006 0.000 0.200 63 R C 0.546 176.854 176.300 0.013 0.000 0.983 63 R CA 0.300 56.409 56.100 0.015 0.000 1.062 63 R CB 0.252 30.559 30.300 0.013 0.000 0.956 63 R HN -0.010 nan 8.270 nan 0.000 0.479 64 E N 0.000 120.209 120.200 0.016 0.000 2.725 64 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 64 E CA 0.000 56.407 56.400 0.012 0.000 0.976 64 E CB 0.000 29.710 29.700 0.016 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440