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_B DATA FIRST_RESID 2 DATA SEQUENCE VKVKFKYKGE EKEVDTSKIK KVWRVGKFVS FTYDDNGKTG RGAVSEKDAP DATA SEQUENCE KELLDMLARA EREK 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 0.000 176.067 176.094 -0.045 0.000 1.182 2 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 2 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 3 K N 2.541 122.918 120.400 -0.039 0.000 2.270 3 K HA 0.793 5.143 4.320 0.049 0.000 0.255 3 K C -1.056 175.525 176.600 -0.032 0.000 0.936 3 K CA -0.814 55.449 56.287 -0.041 0.000 0.809 3 K CB 2.927 35.409 32.500 -0.030 0.000 1.131 3 K HN 0.467 nan 8.250 nan 0.000 0.427 4 V N 3.306 123.202 119.914 -0.030 0.000 2.407 4 V HA 0.249 4.398 4.120 0.049 0.000 0.278 4 V C 0.025 176.226 176.094 0.179 0.000 1.037 4 V CA -0.741 61.580 62.300 0.034 0.000 0.900 4 V CB 0.774 32.559 31.823 -0.063 0.000 0.983 4 V HN 0.706 nan 8.190 nan 0.000 0.459 5 K N 4.918 125.421 120.400 0.171 0.000 2.244 5 K HA 0.836 5.185 4.320 0.049 0.000 0.260 5 K C -1.206 175.537 176.600 0.238 0.000 0.951 5 K CA -0.488 55.858 56.287 0.097 0.000 0.826 5 K CB 2.074 34.571 32.500 -0.004 0.000 1.108 5 K HN 0.563 nan 8.250 nan 0.000 0.433 6 F N -1.103 118.867 119.950 0.034 0.000 2.678 6 F HA 0.439 4.993 4.527 0.044 0.000 0.308 6 F C -1.622 174.211 175.800 0.056 0.000 1.118 6 F CA -1.347 56.685 58.000 0.053 0.000 0.959 6 F CB 1.242 40.304 39.000 0.103 0.000 1.305 6 F HN 0.558 nan 8.300 nan 0.000 0.443 7 K N 1.197 121.638 120.400 0.068 0.000 2.159 7 K HA 0.631 4.981 4.320 0.049 0.000 0.266 7 K C -2.284 174.430 176.600 0.189 0.000 0.975 7 K CA -0.680 55.607 56.287 -0.001 0.000 0.865 7 K CB 2.237 34.730 32.500 -0.011 0.000 1.087 7 K HN 0.862 nan 8.250 nan 0.000 0.446 8 Y N 1.982 122.296 120.300 0.023 0.000 2.346 8 Y HA 0.192 4.760 4.550 0.029 0.000 0.332 8 Y C -0.857 175.058 175.900 0.025 0.000 0.985 8 Y CA -0.358 57.796 58.100 0.091 0.000 1.112 8 Y CB 1.599 40.197 38.460 0.230 0.000 1.170 8 Y HN 0.864 nan 8.280 nan 0.000 0.447 9 K N 4.108 124.451 120.400 -0.096 0.000 3.125 9 K HA -0.228 4.121 4.320 0.049 0.000 0.268 9 K C 0.929 177.519 176.600 -0.017 0.000 1.078 9 K CA 0.802 57.061 56.287 -0.047 0.000 0.775 9 K CB -1.613 30.919 32.500 0.053 0.000 1.253 9 K HN 1.271 nan 8.250 nan 0.000 0.486 10 G N 0.037 108.815 108.800 -0.037 0.000 2.302 10 G HA2 -0.401 3.588 3.960 0.049 0.000 0.263 10 G HA3 -0.401 3.588 3.960 0.049 0.000 0.263 10 G C 0.022 174.911 174.900 -0.017 0.000 0.995 10 G CA 0.918 46.002 45.100 -0.027 0.000 0.622 10 G HN 0.535 nan 8.290 nan 0.000 0.538 11 E N 1.574 121.773 120.200 -0.002 0.000 2.249 11 E HA 0.449 4.829 4.350 0.049 0.000 0.280 11 E C 0.577 177.143 176.600 -0.057 0.000 1.016 11 E CA -0.430 55.959 56.400 -0.018 0.000 0.830 11 E CB 0.378 30.077 29.700 -0.001 0.000 1.081 11 E HN 0.605 nan 8.360 nan 0.000 0.395 12 E N 4.362 124.509 120.200 -0.089 0.000 2.313 12 E HA 0.252 4.631 4.350 0.049 0.000 0.276 12 E C -0.705 175.749 176.600 -0.244 0.000 1.031 12 E CA -0.319 55.985 56.400 -0.161 0.000 0.857 12 E CB 1.255 30.886 29.700 -0.116 0.000 1.040 12 E HN 0.235 nan 8.360 nan 0.000 0.408 13 K N 2.460 122.569 120.400 -0.485 0.000 2.395 13 K HA 0.476 4.825 4.320 0.049 0.000 0.245 13 K C -0.895 175.355 176.600 -0.583 0.000 1.017 13 K CA -0.976 54.977 56.287 -0.556 0.000 0.852 13 K CB 2.118 34.188 32.500 -0.716 0.000 1.311 13 K HN 0.565 nan 8.250 nan 0.000 0.452 14 E N 0.834 120.833 120.200 -0.336 0.000 2.308 14 E HA 0.384 4.763 4.350 0.049 0.000 0.275 14 E C -2.166 174.379 176.600 -0.091 0.000 0.890 14 E CA -0.755 55.546 56.400 -0.165 0.000 0.754 14 E CB 2.539 32.175 29.700 -0.106 0.000 1.207 14 E HN 0.287 nan 8.360 nan 0.000 0.426 15 V N 3.827 123.725 119.914 -0.026 0.000 2.686 15 V HA 0.357 4.506 4.120 0.049 0.000 0.306 15 V C -1.238 174.806 176.094 -0.083 0.000 1.065 15 V CA -0.723 61.523 62.300 -0.090 0.000 0.894 15 V CB 1.881 33.559 31.823 -0.243 0.000 1.004 15 V HN 0.846 nan 8.190 nan 0.000 0.424 16 D N 3.985 124.350 120.400 -0.058 0.000 2.390 16 D HA 0.056 4.725 4.640 0.049 0.000 0.249 16 D C 1.368 177.622 176.300 -0.077 0.000 1.144 16 D CA 0.584 54.554 54.000 -0.050 0.000 0.880 16 D CB 2.145 42.933 40.800 -0.019 0.000 1.182 16 D HN 0.902 nan 8.370 nan 0.000 0.451 17 T N 0.222 114.719 114.554 -0.095 0.000 2.803 17 T HA -0.239 4.141 4.350 0.049 0.000 0.269 17 T C 1.895 176.551 174.700 -0.073 0.000 1.052 17 T CA 1.567 63.592 62.100 -0.124 0.000 1.136 17 T CB -0.352 68.449 68.868 -0.112 0.000 0.864 17 T HN 0.389 nan 8.240 nan 0.000 0.467 18 S N 1.327 117.004 115.700 -0.038 0.000 2.469 18 S HA -0.023 4.477 4.470 0.049 0.000 0.238 18 S C 1.780 176.388 174.600 0.013 0.000 0.998 18 S CA 0.314 58.507 58.200 -0.011 0.000 0.957 18 S CB -0.349 62.849 63.200 -0.003 0.000 0.764 18 S HN 0.385 nan 8.310 nan 0.000 0.514 19 K N 0.768 121.183 120.400 0.025 0.000 2.393 19 K HA 0.334 4.683 4.320 0.049 0.000 0.193 19 K C 0.434 177.110 176.600 0.127 0.000 1.026 19 K CA -0.160 56.178 56.287 0.085 0.000 1.064 19 K CB -0.061 32.518 32.500 0.132 0.000 0.833 19 K HN 0.447 nan 8.250 nan 0.000 0.521 20 I N 2.179 122.785 120.570 0.059 0.000 2.618 20 I HA -0.062 4.137 4.170 0.049 0.000 0.284 20 I C 1.222 177.400 176.117 0.102 0.000 1.146 20 I CA 0.577 61.920 61.300 0.072 0.000 1.425 20 I CB 0.553 38.492 38.000 -0.103 0.000 1.383 20 I HN 0.060 nan 8.210 nan 0.000 0.562 21 K N 4.635 125.133 120.400 0.164 0.000 2.273 21 K HA 0.207 4.556 4.320 0.049 0.000 0.206 21 K C 0.171 176.866 176.600 0.159 0.000 1.072 21 K CA 0.416 56.785 56.287 0.137 0.000 0.953 21 K CB 0.460 33.037 32.500 0.127 0.000 1.043 21 K HN 0.451 nan 8.250 nan 0.000 0.477 22 K N 1.103 121.649 120.400 0.245 0.000 2.375 22 K HA 0.515 4.864 4.320 0.049 0.000 0.249 22 K C -1.393 175.455 176.600 0.413 0.000 0.942 22 K CA -0.698 55.777 56.287 0.313 0.000 0.806 22 K CB 3.015 35.730 32.500 0.360 0.000 1.227 22 K HN -0.219 nan 8.250 nan 0.000 0.430 23 V N 2.023 122.178 119.914 0.402 0.000 2.841 23 V HA 0.609 4.759 4.120 0.049 0.000 0.310 23 V C -1.603 174.756 176.094 0.441 0.000 1.090 23 V CA -0.785 61.698 62.300 0.306 0.000 0.930 23 V CB 1.498 33.400 31.823 0.133 0.000 1.014 23 V HN 0.990 nan 8.190 nan 0.000 0.425 24 W N 2.851 124.199 121.300 0.080 0.000 3.066 24 W HA 0.755 5.429 4.660 0.023 0.000 0.330 24 W C -1.161 175.358 176.519 -0.001 0.000 1.253 24 W CA -1.040 56.321 57.345 0.027 0.000 1.187 24 W CB 1.281 30.748 29.460 0.011 0.000 1.434 24 W HN 0.598 nan 8.180 nan 0.000 0.572 25 R N 1.635 122.220 120.500 0.142 0.000 2.368 25 R HA 0.685 5.055 4.340 0.049 0.000 0.302 25 R C -1.701 174.535 176.300 -0.107 0.000 1.002 25 R CA -0.591 55.483 56.100 -0.043 0.000 0.929 25 R CB 1.532 31.823 30.300 -0.015 0.000 1.073 25 R HN 0.612 nan 8.270 nan 0.000 0.464 26 V N 5.331 124.973 119.914 -0.454 0.000 2.445 26 V HA 0.347 4.496 4.120 0.049 0.000 0.283 26 V C 0.938 176.618 176.094 -0.691 0.000 1.014 26 V CA 0.046 61.965 62.300 -0.635 0.000 0.852 26 V CB 0.641 31.789 31.823 -1.125 0.000 1.021 26 V HN 1.192 nan 8.190 nan 0.000 0.435 27 G N 5.193 113.818 108.800 -0.292 0.000 2.634 27 G HA2 -0.334 3.656 3.960 0.049 0.000 0.318 27 G HA3 -0.334 3.656 3.960 0.049 0.000 0.318 27 G C 0.738 175.574 174.900 -0.107 0.000 1.207 27 G CA 0.937 45.947 45.100 -0.150 0.000 0.987 27 G HN 0.641 nan 8.290 nan 0.000 0.547 28 K N 0.887 121.275 120.400 -0.020 0.000 2.417 28 K HA 0.350 4.700 4.320 0.049 0.000 0.196 28 K C 0.507 177.189 176.600 0.136 0.000 1.023 28 K CA 0.396 56.713 56.287 0.050 0.000 1.122 28 K CB 0.016 32.563 32.500 0.078 0.000 0.850 28 K HN 0.469 nan 8.250 nan 0.000 0.521 29 F N -2.161 117.784 119.950 -0.009 0.000 2.575 29 F HA 0.602 5.150 4.527 0.035 0.000 0.330 29 F C -0.431 175.335 175.800 -0.057 0.000 1.056 29 F CA -1.564 56.420 58.000 -0.028 0.000 0.964 29 F CB 0.830 39.808 39.000 -0.036 0.000 1.258 29 F HN -0.433 nan 8.300 nan 0.000 0.484 30 V N 1.929 121.986 119.914 0.239 0.000 2.370 30 V HA 0.442 4.592 4.120 0.049 0.000 0.283 30 V C -0.255 175.872 176.094 0.055 0.000 1.023 30 V CA -0.453 61.885 62.300 0.062 0.000 0.857 30 V CB 0.947 32.808 31.823 0.064 0.000 0.985 30 V HN 0.919 nan 8.190 nan 0.000 0.443 31 S N 4.657 120.141 115.700 -0.359 0.000 2.549 31 S HA 0.941 5.440 4.470 0.049 0.000 0.297 31 S C -0.861 173.127 174.600 -1.019 0.000 1.115 31 S CA -0.443 57.276 58.200 -0.802 0.000 1.059 31 S CB 0.900 63.329 63.200 -1.286 0.000 1.046 31 S HN 0.645 nan 8.310 nan 0.000 0.506 32 F N -0.291 119.153 119.950 -0.843 0.000 2.713 32 F HA 0.715 5.282 4.527 0.067 0.000 0.311 32 F C -0.530 175.182 175.800 -0.147 0.000 1.141 32 F CA -1.017 56.693 58.000 -0.484 0.000 0.939 32 F CB 0.912 39.761 39.000 -0.251 0.000 1.325 32 F HN 0.496 nan 8.300 nan 0.000 0.453 33 T N -0.565 114.197 114.554 0.347 0.000 2.932 33 T HA 0.830 5.209 4.350 0.049 0.000 0.289 33 T C -1.340 173.607 174.700 0.412 0.000 1.039 33 T CA -0.646 61.618 62.100 0.273 0.000 1.024 33 T CB 2.064 71.066 68.868 0.223 0.000 1.090 33 T HN 1.181 nan 8.240 nan 0.000 0.496 34 Y N -1.206 119.195 120.300 0.168 0.000 2.644 34 Y HA 0.735 5.313 4.550 0.046 0.000 0.338 34 Y C -1.266 174.689 175.900 0.092 0.000 1.119 34 Y CA -1.754 56.434 58.100 0.146 0.000 1.060 34 Y CB 0.827 39.399 38.460 0.186 0.000 1.294 34 Y HN 0.631 nan 8.280 nan 0.000 0.472 35 D N 1.389 121.902 120.400 0.189 0.000 2.396 35 D HA 0.145 4.815 4.640 0.049 0.000 0.225 35 D C -1.381 175.004 176.300 0.142 0.000 1.121 35 D CA -0.071 53.978 54.000 0.081 0.000 0.853 35 D CB 0.567 41.414 40.800 0.077 0.000 1.043 35 D HN 0.631 nan 8.370 nan 0.000 0.500 36 D N 3.615 124.040 120.400 0.043 0.000 2.428 36 D HA 0.156 4.825 4.640 0.049 0.000 0.221 36 D C -0.223 176.112 176.300 0.059 0.000 1.123 36 D CA -0.279 53.792 54.000 0.119 0.000 0.869 36 D CB -0.541 40.313 40.800 0.090 0.000 1.032 36 D HN 0.563 nan 8.370 nan 0.000 0.506 37 N N 3.204 121.946 118.700 0.070 0.000 2.698 37 N HA -0.286 4.483 4.740 0.049 0.000 0.258 37 N C 0.945 176.470 175.510 0.026 0.000 0.978 37 N CA 0.488 53.565 53.050 0.044 0.000 0.777 37 N CB -0.556 37.956 38.487 0.041 0.000 0.907 37 N HN 0.766 nan 8.380 nan 0.000 0.543 38 G N -0.408 108.405 108.800 0.022 0.000 2.490 38 G HA2 -0.353 3.637 3.960 0.049 0.000 0.214 38 G HA3 -0.353 3.637 3.960 0.049 0.000 0.214 38 G C 0.051 174.948 174.900 -0.005 0.000 1.151 38 G CA 0.434 45.540 45.100 0.010 0.000 0.684 38 G HN 0.626 nan 8.290 nan 0.000 0.518 39 K N 1.105 121.495 120.400 -0.016 0.000 2.098 39 K HA 0.683 5.032 4.320 0.049 0.000 0.257 39 K C -0.607 175.941 176.600 -0.087 0.000 0.999 39 K CA -0.118 56.145 56.287 -0.041 0.000 0.924 39 K CB 1.202 33.679 32.500 -0.039 0.000 1.028 39 K HN 0.070 nan 8.250 nan 0.000 0.466 40 T N 1.309 115.800 114.554 -0.105 0.000 2.767 40 T HA 0.419 4.798 4.350 0.049 0.000 0.288 40 T C 0.027 174.557 174.700 -0.283 0.000 0.963 40 T CA -0.621 61.376 62.100 -0.171 0.000 1.019 40 T CB 1.313 70.128 68.868 -0.089 0.000 0.923 40 T HN 0.731 nan 8.240 nan 0.000 0.468 41 G N 2.209 110.648 108.800 -0.601 0.000 2.511 41 G HA2 0.673 4.662 3.960 0.049 0.000 0.318 41 G HA3 0.673 4.662 3.960 0.049 0.000 0.318 41 G C -0.837 173.719 174.900 -0.572 0.000 1.210 41 G CA -0.890 43.788 45.100 -0.702 0.000 0.969 41 G HN 0.549 nan 8.290 nan 0.000 0.484 42 R N -0.760 119.530 120.500 -0.350 0.000 2.589 42 R HA 0.685 5.054 4.340 0.049 0.000 0.293 42 R C -0.210 175.743 176.300 -0.578 0.000 0.963 42 R CA -0.484 55.416 56.100 -0.334 0.000 0.905 42 R CB 2.198 32.333 30.300 -0.275 0.000 1.144 42 R HN 0.711 nan 8.270 nan 0.000 0.459 43 G N -0.042 108.171 108.800 -0.977 0.000 2.695 43 G HA2 0.728 4.718 3.960 0.049 0.000 0.290 43 G HA3 0.728 4.718 3.960 0.049 0.000 0.290 43 G C -1.872 171.899 174.900 -1.882 0.000 1.410 43 G CA -0.443 43.739 45.100 -1.529 0.000 0.844 43 G HN 0.675 nan 8.290 nan 0.000 0.478 44 A N -1.055 121.006 122.820 -1.266 0.000 2.594 44 A HA 0.904 5.253 4.320 0.049 0.000 0.295 44 A C -1.643 175.787 177.584 -0.258 0.000 1.071 44 A CA -0.624 51.019 52.037 -0.657 0.000 0.685 44 A CB 1.969 20.750 19.000 -0.365 0.000 1.285 44 A HN 2.009 nan 8.150 nan 0.000 0.405 45 V N 0.477 120.394 119.914 0.006 0.000 3.048 45 V HA 0.626 4.776 4.120 0.049 0.000 0.303 45 V C 0.098 176.262 176.094 0.116 0.000 1.214 45 V CA -0.343 62.011 62.300 0.091 0.000 0.984 45 V CB 2.413 34.328 31.823 0.152 0.000 1.054 45 V HN 1.176 nan 8.190 nan 0.000 0.430 46 S N 2.312 118.070 115.700 0.097 0.000 2.572 46 S HA 0.087 4.586 4.470 0.049 0.000 0.279 46 S C 1.093 175.756 174.600 0.104 0.000 1.341 46 S CA 0.775 59.048 58.200 0.122 0.000 1.043 46 S CB 1.148 64.397 63.200 0.081 0.000 0.887 46 S HN 0.975 nan 8.310 nan 0.000 0.516 47 E N 2.748 123.009 120.200 0.101 0.000 2.118 47 E HA -0.244 4.135 4.350 0.049 0.000 0.195 47 E C 1.719 178.345 176.600 0.043 0.000 0.992 47 E CA 1.828 58.264 56.400 0.060 0.000 0.804 47 E CB -0.079 29.648 29.700 0.045 0.000 0.741 47 E HN 0.711 nan 8.360 nan 0.000 0.458 48 K N -0.389 120.038 120.400 0.045 0.000 2.211 48 K HA -0.109 4.241 4.320 0.049 0.000 0.203 48 K C 1.009 177.628 176.600 0.031 0.000 1.050 48 K CA 1.555 57.861 56.287 0.033 0.000 0.945 48 K CB 0.126 32.644 32.500 0.031 0.000 0.732 48 K HN 0.052 nan 8.250 nan 0.000 0.451 49 D N 1.013 121.438 120.400 0.041 0.000 2.339 49 D HA 0.131 4.801 4.640 0.049 0.000 0.217 49 D C -0.087 176.234 176.300 0.034 0.000 1.050 49 D CA 0.184 54.207 54.000 0.039 0.000 0.856 49 D CB 0.364 41.196 40.800 0.053 0.000 0.922 49 D HN 0.353 nan 8.370 nan 0.000 0.518 50 A N 2.657 125.494 122.820 0.029 0.000 2.492 50 A HA 0.311 4.661 4.320 0.049 0.000 0.254 50 A C -1.970 175.607 177.584 -0.012 0.000 1.091 50 A CA -0.897 51.144 52.037 0.007 0.000 0.768 50 A CB -0.052 18.951 19.000 0.004 0.000 1.028 50 A HN -0.051 nan 8.150 nan 0.000 0.498 51 P HA -0.002 nan 4.420 nan 0.000 0.268 51 P C 0.527 177.807 177.300 -0.035 0.000 1.208 51 P CA -0.128 62.952 63.100 -0.032 0.000 0.777 51 P CB 0.665 32.335 31.700 -0.049 0.000 0.875 52 K N 1.823 122.208 120.400 -0.025 0.000 2.152 52 K HA -0.213 4.136 4.320 0.049 0.000 0.206 52 K C 1.878 178.460 176.600 -0.029 0.000 1.048 52 K CA 1.555 57.829 56.287 -0.022 0.000 0.933 52 K CB -0.074 32.417 32.500 -0.015 0.000 0.721 52 K HN 0.452 nan 8.250 nan 0.000 0.447 53 E N 0.276 120.453 120.200 -0.038 0.000 2.110 53 E HA -0.208 4.171 4.350 0.049 0.000 0.193 53 E C 1.946 178.510 176.600 -0.059 0.000 0.988 53 E CA 0.906 57.279 56.400 -0.044 0.000 0.804 53 E CB -0.003 29.667 29.700 -0.049 0.000 0.745 53 E HN 0.256 nan 8.360 nan 0.000 0.458 54 L N 0.808 121.981 121.223 -0.082 0.000 2.109 54 L HA -0.102 4.267 4.340 0.049 0.000 0.207 54 L C 2.080 178.913 176.870 -0.062 0.000 1.086 54 L CA 1.375 56.149 54.840 -0.110 0.000 0.760 54 L CB -0.305 41.654 42.059 -0.168 0.000 0.910 54 L HN 0.203 nan 8.230 nan 0.000 0.437 55 L N -0.761 120.438 121.223 -0.041 0.000 2.131 55 L HA -0.188 4.181 4.340 0.049 0.000 0.210 55 L C 2.138 179.001 176.870 -0.012 0.000 1.092 55 L CA 1.110 55.939 54.840 -0.019 0.000 0.759 55 L CB -0.960 41.092 42.059 -0.011 0.000 0.903 55 L HN 0.281 nan 8.230 nan 0.000 0.435 56 D N 0.101 120.491 120.400 -0.016 0.000 2.117 56 D HA -0.166 4.503 4.640 0.049 0.000 0.198 56 D C 2.366 178.663 176.300 -0.005 0.000 0.982 56 D CA 1.238 55.233 54.000 -0.009 0.000 0.828 56 D CB -0.153 40.640 40.800 -0.012 0.000 0.967 56 D HN 0.286 nan 8.370 nan 0.000 0.464 57 M N 0.042 119.635 119.600 -0.012 0.000 2.082 57 M HA -0.175 4.335 4.480 0.049 0.000 0.258 57 M C 2.288 178.599 176.300 0.018 0.000 1.069 57 M CA 1.073 56.372 55.300 -0.003 0.000 1.102 57 M CB -0.331 32.257 32.600 -0.021 0.000 1.336 57 M HN 0.045 nan 8.290 nan 0.000 0.404 58 L N 0.702 121.935 121.223 0.016 0.000 2.046 58 L HA -0.102 4.268 4.340 0.049 0.000 0.208 58 L C 2.550 179.443 176.870 0.037 0.000 1.077 58 L CA 2.140 57.004 54.840 0.039 0.000 0.747 58 L CB -0.802 41.275 42.059 0.029 0.000 0.896 58 L HN 0.200 nan 8.230 nan 0.000 0.432 59 A N -0.403 122.430 122.820 0.022 0.000 1.902 59 A HA -0.223 4.126 4.320 0.049 0.000 0.217 59 A C 2.455 180.052 177.584 0.021 0.000 1.181 59 A CA 1.825 53.873 52.037 0.019 0.000 0.623 59 A CB -0.607 18.400 19.000 0.011 0.000 0.818 59 A HN 0.509 nan 8.150 nan 0.000 0.443 60 R N -0.745 119.767 120.500 0.020 0.000 2.096 60 R HA -0.112 4.258 4.340 0.049 0.000 0.235 60 R C 2.458 178.775 176.300 0.028 0.000 1.127 60 R CA 1.206 57.318 56.100 0.020 0.000 0.968 60 R CB -0.410 29.900 30.300 0.017 0.000 0.861 60 R HN 0.538 nan 8.270 nan 0.000 0.440 61 A N 1.195 124.039 122.820 0.041 0.000 1.898 61 A HA -0.160 4.189 4.320 0.049 0.000 0.216 61 A C 1.773 179.385 177.584 0.047 0.000 1.181 61 A CA 1.223 53.292 52.037 0.054 0.000 0.620 61 A CB -0.239 18.813 19.000 0.087 0.000 0.819 61 A HN 0.318 nan 8.150 nan 0.000 0.442 62 E N -0.751 119.477 120.200 0.046 0.000 2.274 62 E HA -0.109 4.270 4.350 0.049 0.000 0.194 62 E C 2.153 178.767 176.600 0.023 0.000 0.996 62 E CA 0.537 56.959 56.400 0.037 0.000 0.840 62 E CB -0.068 29.654 29.700 0.037 0.000 0.772 62 E HN 0.523 nan 8.360 nan 0.000 0.491 63 R N 0.635 121.147 120.500 0.021 0.000 2.100 63 R HA -0.098 4.272 4.340 0.049 0.000 0.220 63 R C 2.220 178.527 176.300 0.012 0.000 1.091 63 R CA 1.321 57.429 56.100 0.014 0.000 0.986 63 R CB 0.150 30.457 30.300 0.012 0.000 0.888 63 R HN 0.125 nan 8.270 nan 0.000 0.444 64 E N 0.642 120.850 120.200 0.014 0.000 2.112 64 E HA -0.020 4.359 4.350 0.049 0.000 0.190 64 E C -0.202 176.403 176.600 0.008 0.000 0.979 64 E CA 0.391 56.798 56.400 0.011 0.000 0.814 64 E CB -0.111 29.596 29.700 0.013 0.000 0.762 64 E HN -0.005 nan 8.360 nan 0.000 0.460 65 K N 0.000 120.406 120.400 0.010 0.000 2.780 65 K HA 0.000 4.349 4.320 0.049 0.000 0.191 65 K CA 0.000 56.289 56.287 0.004 0.000 0.838 65 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543