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 1wtq_1_A 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 0.000 176.065 176.094 -0.049 0.000 1.182 2 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 2 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 3 K N 3.344 123.719 120.400 -0.041 0.000 2.185 3 K HA 0.709 5.054 4.320 0.042 0.000 0.269 3 K C -0.670 175.909 176.600 -0.034 0.000 0.987 3 K CA -0.617 55.645 56.287 -0.042 0.000 0.865 3 K CB 2.449 34.930 32.500 -0.032 0.000 1.090 3 K HN 0.414 nan 8.250 nan 0.000 0.450 4 V N 3.116 123.009 119.914 -0.035 0.000 2.383 4 V HA 0.225 4.370 4.120 0.042 0.000 0.275 4 V C 0.363 176.566 176.094 0.182 0.000 1.036 4 V CA -0.653 61.660 62.300 0.022 0.000 0.889 4 V CB 1.082 32.834 31.823 -0.117 0.000 0.985 4 V HN 0.588 nan 8.190 nan 0.000 0.459 5 K N 5.614 126.114 120.400 0.167 0.000 2.185 5 K HA 0.707 5.052 4.320 0.042 0.000 0.269 5 K C -1.282 175.473 176.600 0.258 0.000 0.987 5 K CA -0.395 55.956 56.287 0.108 0.000 0.865 5 K CB 1.130 33.643 32.500 0.022 0.000 1.090 5 K HN 0.611 nan 8.250 nan 0.000 0.450 6 F N 0.293 120.261 119.950 0.031 0.000 2.741 6 F HA 0.436 4.988 4.527 0.041 0.000 0.311 6 F C -1.617 174.216 175.800 0.056 0.000 1.149 6 F CA -1.260 56.772 58.000 0.052 0.000 0.930 6 F CB 0.968 40.028 39.000 0.100 0.000 1.312 6 F HN 0.284 nan 8.300 nan 0.000 0.450 7 K N 1.438 121.928 120.400 0.150 0.000 2.182 7 K HA 0.563 4.908 4.320 0.042 0.000 0.262 7 K C -2.372 174.381 176.600 0.256 0.000 0.957 7 K CA -0.750 55.577 56.287 0.066 0.000 0.842 7 K CB 1.674 34.190 32.500 0.026 0.000 1.099 7 K HN 0.850 nan 8.250 nan 0.000 0.438 8 Y N 3.374 123.722 120.300 0.080 0.000 2.386 8 Y HA 0.194 4.764 4.550 0.035 0.000 0.334 8 Y C -0.663 175.273 175.900 0.060 0.000 1.002 8 Y CA -0.516 57.663 58.100 0.130 0.000 1.068 8 Y CB 1.318 39.953 38.460 0.292 0.000 1.203 8 Y HN 0.760 nan 8.280 nan 0.000 0.443 9 K N 4.586 124.840 120.400 -0.243 0.000 3.077 9 K HA -0.238 4.108 4.320 0.042 0.000 0.264 9 K C 0.823 177.405 176.600 -0.030 0.000 1.008 9 K CA 1.163 57.368 56.287 -0.137 0.000 0.740 9 K CB -1.534 30.953 32.500 -0.022 0.000 1.273 9 K HN 1.395 nan 8.250 nan 0.000 0.477 10 G N -0.148 108.631 108.800 -0.036 0.000 2.189 10 G HA2 -0.326 3.660 3.960 0.042 0.000 0.267 10 G HA3 -0.326 3.660 3.960 0.042 0.000 0.267 10 G C -0.131 174.769 174.900 0.000 0.000 0.975 10 G CA 0.894 45.983 45.100 -0.017 0.000 0.644 10 G HN 0.524 nan 8.290 nan 0.000 0.537 11 E N 0.670 120.886 120.200 0.026 0.000 2.175 11 E HA 0.355 4.730 4.350 0.042 0.000 0.278 11 E C -0.210 176.367 176.600 -0.039 0.000 0.969 11 E CA -0.663 55.743 56.400 0.011 0.000 0.796 11 E CB 1.097 30.823 29.700 0.044 0.000 1.104 11 E HN 0.218 nan 8.360 nan 0.000 0.395 12 E N 3.029 123.185 120.200 -0.074 0.000 2.338 12 E HA 0.135 4.511 4.350 0.042 0.000 0.272 12 E C -0.548 175.914 176.600 -0.230 0.000 1.029 12 E CA 0.067 56.382 56.400 -0.142 0.000 0.872 12 E CB 0.785 30.427 29.700 -0.097 0.000 1.015 12 E HN 0.275 nan 8.360 nan 0.000 0.417 13 K N 2.461 122.587 120.400 -0.456 0.000 2.477 13 K HA 0.429 4.774 4.320 0.042 0.000 0.255 13 K C -0.451 175.822 176.600 -0.545 0.000 0.952 13 K CA -0.809 55.138 56.287 -0.566 0.000 0.826 13 K CB 1.978 33.898 32.500 -0.967 0.000 1.331 13 K HN 0.392 nan 8.250 nan 0.000 0.437 14 E N 0.859 120.871 120.200 -0.313 0.000 2.256 14 E HA 0.437 4.813 4.350 0.042 0.000 0.268 14 E C -1.129 175.398 176.600 -0.123 0.000 0.877 14 E CA -1.060 55.238 56.400 -0.171 0.000 0.757 14 E CB 2.571 32.212 29.700 -0.098 0.000 1.183 14 E HN 0.202 nan 8.360 nan 0.000 0.418 15 V N 1.897 121.775 119.914 -0.060 0.000 2.577 15 V HA 0.219 4.365 4.120 0.042 0.000 0.303 15 V C -0.736 175.305 176.094 -0.089 0.000 1.042 15 V CA -0.730 61.505 62.300 -0.108 0.000 0.872 15 V CB 1.858 33.519 31.823 -0.271 0.000 0.998 15 V HN 0.745 nan 8.190 nan 0.000 0.423 16 D N 3.816 124.181 120.400 -0.060 0.000 2.424 16 D HA 0.045 4.711 4.640 0.042 0.000 0.244 16 D C 1.354 177.610 176.300 -0.073 0.000 1.134 16 D CA 0.631 54.600 54.000 -0.051 0.000 0.881 16 D CB 2.135 42.922 40.800 -0.022 0.000 1.191 16 D HN 0.867 nan 8.370 nan 0.000 0.445 17 T N -0.293 114.207 114.554 -0.089 0.000 2.929 17 T HA -0.199 4.177 4.350 0.042 0.000 0.271 17 T C 1.857 176.522 174.700 -0.059 0.000 1.085 17 T CA 1.350 63.384 62.100 -0.110 0.000 1.125 17 T CB -0.248 68.555 68.868 -0.108 0.000 0.874 17 T HN 0.362 nan 8.240 nan 0.000 0.494 18 S N 1.466 117.147 115.700 -0.030 0.000 2.469 18 S HA -0.021 4.475 4.470 0.042 0.000 0.238 18 S C 1.748 176.358 174.600 0.017 0.000 0.998 18 S CA 0.310 58.506 58.200 -0.006 0.000 0.957 18 S CB -0.319 62.881 63.200 -0.001 0.000 0.764 18 S HN 0.419 nan 8.310 nan 0.000 0.514 19 K N 0.501 120.918 120.400 0.028 0.000 2.358 19 K HA 0.408 4.753 4.320 0.042 0.000 0.197 19 K C 0.298 176.975 176.600 0.128 0.000 1.025 19 K CA -0.129 56.209 56.287 0.086 0.000 1.104 19 K CB 0.146 32.721 32.500 0.124 0.000 0.855 19 K HN 0.479 nan 8.250 nan 0.000 0.531 20 I N 1.587 122.191 120.570 0.056 0.000 2.575 20 I HA -0.013 4.183 4.170 0.042 0.000 0.285 20 I C 1.268 177.438 176.117 0.088 0.000 1.085 20 I CA 0.207 61.547 61.300 0.068 0.000 1.403 20 I CB 0.909 38.827 38.000 -0.137 0.000 1.409 20 I HN -0.011 nan 8.210 nan 0.000 0.557 21 K N 4.308 124.798 120.400 0.150 0.000 2.758 21 K HA 0.290 4.636 4.320 0.042 0.000 0.247 21 K C -0.033 176.660 176.600 0.156 0.000 1.155 21 K CA -0.386 55.979 56.287 0.131 0.000 1.011 21 K CB 0.147 32.725 32.500 0.131 0.000 1.633 21 K HN 0.370 nan 8.250 nan 0.000 0.438 22 K N 1.993 122.530 120.400 0.228 0.000 2.249 22 K HA 0.338 4.684 4.320 0.042 0.000 0.280 22 K C -0.868 175.965 176.600 0.388 0.000 1.033 22 K CA -0.285 56.189 56.287 0.311 0.000 0.946 22 K CB 1.649 34.382 32.500 0.388 0.000 1.005 22 K HN -0.037 nan 8.250 nan 0.000 0.469 23 V N 3.193 123.323 119.914 0.360 0.000 2.686 23 V HA 0.552 4.698 4.120 0.042 0.000 0.306 23 V C -1.197 175.119 176.094 0.370 0.000 1.065 23 V CA -0.900 61.550 62.300 0.251 0.000 0.894 23 V CB 1.008 32.896 31.823 0.108 0.000 1.004 23 V HN 0.989 nan 8.190 nan 0.000 0.424 24 W N 3.005 124.337 121.300 0.053 0.000 3.042 24 W HA 0.796 5.467 4.660 0.019 0.000 0.342 24 W C -1.106 175.385 176.519 -0.047 0.000 1.240 24 W CA -1.101 56.242 57.345 -0.004 0.000 1.166 24 W CB 1.429 30.876 29.460 -0.021 0.000 1.469 24 W HN 0.537 nan 8.180 nan 0.000 0.579 25 R N 1.665 122.245 120.500 0.133 0.000 2.393 25 R HA 0.677 5.042 4.340 0.042 0.000 0.310 25 R C -1.832 174.402 176.300 -0.109 0.000 0.968 25 R CA -0.664 55.397 56.100 -0.065 0.000 0.867 25 R CB 1.715 32.003 30.300 -0.020 0.000 1.124 25 R HN 0.600 nan 8.270 nan 0.000 0.450 26 V N 5.229 124.866 119.914 -0.462 0.000 2.419 26 V HA 0.390 4.536 4.120 0.042 0.000 0.287 26 V C 0.928 176.680 176.094 -0.571 0.000 1.017 26 V CA 0.114 62.062 62.300 -0.587 0.000 0.844 26 V CB 0.808 31.927 31.823 -1.173 0.000 1.011 26 V HN 1.174 nan 8.190 nan 0.000 0.429 27 G N 5.397 114.067 108.800 -0.218 0.000 2.629 27 G HA2 -0.318 3.667 3.960 0.042 0.000 0.313 27 G HA3 -0.318 3.667 3.960 0.042 0.000 0.313 27 G C 0.590 175.456 174.900 -0.057 0.000 1.217 27 G CA 0.829 45.879 45.100 -0.083 0.000 0.994 27 G HN 0.658 nan 8.290 nan 0.000 0.549 28 K N 0.807 121.232 120.400 0.042 0.000 2.437 28 K HA 0.399 4.745 4.320 0.042 0.000 0.205 28 K C 0.189 176.887 176.600 0.164 0.000 1.026 28 K CA 0.214 56.549 56.287 0.080 0.000 1.153 28 K CB 0.046 32.601 32.500 0.092 0.000 0.863 28 K HN 0.452 nan 8.250 nan 0.000 0.502 29 F N -2.432 117.513 119.950 -0.009 0.000 2.631 29 F HA 0.649 5.188 4.527 0.021 0.000 0.328 29 F C -0.640 175.123 175.800 -0.063 0.000 1.067 29 F CA -1.500 56.482 58.000 -0.031 0.000 0.969 29 F CB 0.893 39.871 39.000 -0.038 0.000 1.332 29 F HN -0.413 nan 8.300 nan 0.000 0.490 30 V N 1.753 121.773 119.914 0.177 0.000 2.448 30 V HA 0.544 4.689 4.120 0.042 0.000 0.295 30 V C -0.442 175.641 176.094 -0.019 0.000 1.025 30 V CA -0.495 61.797 62.300 -0.014 0.000 0.859 30 V CB 1.052 32.897 31.823 0.037 0.000 0.988 30 V HN 0.945 nan 8.190 nan 0.000 0.431 31 S N 4.375 119.802 115.700 -0.455 0.000 2.578 31 S HA 0.965 5.461 4.470 0.042 0.000 0.301 31 S C -0.938 173.006 174.600 -1.093 0.000 1.091 31 S CA -0.444 57.253 58.200 -0.839 0.000 1.032 31 S CB 1.097 63.624 63.200 -1.122 0.000 1.064 31 S HN 0.659 nan 8.310 nan 0.000 0.508 32 F N -0.415 119.039 119.950 -0.827 0.000 2.741 32 F HA 0.723 5.283 4.527 0.055 0.000 0.313 32 F C -0.393 175.327 175.800 -0.134 0.000 1.153 32 F CA -1.030 56.683 58.000 -0.479 0.000 0.931 32 F CB 0.900 39.747 39.000 -0.255 0.000 1.335 32 F HN 0.518 nan 8.300 nan 0.000 0.460 33 T N -0.909 113.849 114.554 0.339 0.000 2.940 33 T HA 0.843 5.218 4.350 0.042 0.000 0.288 33 T C -1.357 173.597 174.700 0.424 0.000 1.045 33 T CA -0.706 61.554 62.100 0.266 0.000 1.018 33 T CB 2.152 71.139 68.868 0.199 0.000 1.151 33 T HN 1.329 nan 8.240 nan 0.000 0.529 34 Y N -2.027 118.369 120.300 0.159 0.000 2.624 34 Y HA 0.639 5.213 4.550 0.040 0.000 0.334 34 Y C -1.600 174.353 175.900 0.089 0.000 1.155 34 Y CA -1.488 56.693 58.100 0.136 0.000 1.046 34 Y CB 0.558 39.129 38.460 0.184 0.000 1.316 34 Y HN 0.455 nan 8.280 nan 0.000 0.457 35 D N 1.968 122.474 120.400 0.176 0.000 2.325 35 D HA 0.149 4.814 4.640 0.042 0.000 0.251 35 D C -0.952 175.424 176.300 0.125 0.000 1.196 35 D CA 0.515 54.556 54.000 0.069 0.000 0.866 35 D CB 1.236 42.083 40.800 0.079 0.000 1.101 35 D HN 0.656 nan 8.370 nan 0.000 0.476 36 D N 2.630 123.020 120.400 -0.018 0.000 2.683 36 D HA 0.014 4.679 4.640 0.042 0.000 0.309 36 D C -0.324 175.997 176.300 0.036 0.000 1.238 36 D CA -0.596 53.434 54.000 0.051 0.000 0.936 36 D CB -0.456 40.276 40.800 -0.114 0.000 1.001 36 D HN 0.322 nan 8.370 nan 0.000 0.505 37 N N 1.300 120.032 118.700 0.053 0.000 2.629 37 N HA -0.236 4.530 4.740 0.042 0.000 0.278 37 N C 0.900 176.420 175.510 0.017 0.000 1.102 37 N CA 1.142 54.214 53.050 0.036 0.000 0.759 37 N CB -1.591 36.921 38.487 0.042 0.000 0.911 37 N HN 0.654 nan 8.380 nan 0.000 0.553 38 G N -0.539 108.267 108.800 0.009 0.000 2.195 38 G HA2 -0.335 3.650 3.960 0.042 0.000 0.246 38 G HA3 -0.335 3.650 3.960 0.042 0.000 0.246 38 G C -0.126 174.768 174.900 -0.010 0.000 0.984 38 G CA 0.908 46.009 45.100 0.002 0.000 0.633 38 G HN 1.108 nan 8.290 nan 0.000 0.525 39 K N -0.777 119.608 120.400 -0.025 0.000 2.533 39 K HA 0.711 5.057 4.320 0.042 0.000 0.272 39 K C -1.196 175.344 176.600 -0.099 0.000 0.985 39 K CA -0.778 55.480 56.287 -0.049 0.000 0.876 39 K CB 1.315 33.788 32.500 -0.044 0.000 1.452 39 K HN 0.007 nan 8.250 nan 0.000 0.439 40 T N 1.289 115.774 114.554 -0.116 0.000 2.733 40 T HA 0.392 4.768 4.350 0.042 0.000 0.294 40 T C 0.111 174.627 174.700 -0.306 0.000 0.956 40 T CA -0.508 61.483 62.100 -0.183 0.000 0.987 40 T CB 1.081 69.893 68.868 -0.094 0.000 0.920 40 T HN 0.672 nan 8.240 nan 0.000 0.470 41 G N 2.787 111.185 108.800 -0.670 0.000 2.502 41 G HA2 0.665 4.650 3.960 0.042 0.000 0.305 41 G HA3 0.665 4.650 3.960 0.042 0.000 0.305 41 G C -0.532 173.974 174.900 -0.657 0.000 1.190 41 G CA -0.799 43.775 45.100 -0.875 0.000 0.933 41 G HN 0.593 nan 8.290 nan 0.000 0.503 42 R N -1.230 119.005 120.500 -0.442 0.000 2.750 42 R HA 0.694 5.060 4.340 0.042 0.000 0.281 42 R C -0.241 175.641 176.300 -0.697 0.000 0.972 42 R CA -0.499 55.344 56.100 -0.428 0.000 0.912 42 R CB 2.514 32.595 30.300 -0.366 0.000 1.187 42 R HN 0.834 nan 8.270 nan 0.000 0.464 43 G N -0.084 108.084 108.800 -1.053 0.000 2.660 43 G HA2 0.723 4.708 3.960 0.042 0.000 0.290 43 G HA3 0.723 4.708 3.960 0.042 0.000 0.290 43 G C -1.942 171.982 174.900 -1.626 0.000 1.432 43 G CA -0.410 43.807 45.100 -1.471 0.000 0.807 43 G HN 0.670 nan 8.290 nan 0.000 0.485 44 A N -0.937 121.317 122.820 -0.942 0.000 2.566 44 A HA 0.924 5.269 4.320 0.042 0.000 0.297 44 A C -0.772 176.731 177.584 -0.134 0.000 1.059 44 A CA -0.056 51.717 52.037 -0.439 0.000 0.691 44 A CB 1.538 20.398 19.000 -0.232 0.000 1.282 44 A HN 2.306 nan 8.150 nan 0.000 0.401 45 V N -0.431 119.511 119.914 0.047 0.000 3.049 45 V HA 0.904 5.049 4.120 0.042 0.000 0.309 45 V C 0.178 176.340 176.094 0.114 0.000 1.148 45 V CA -0.271 62.081 62.300 0.087 0.000 0.990 45 V CB 1.326 33.229 31.823 0.133 0.000 1.039 45 V HN 1.822 nan 8.190 nan 0.000 0.430 46 S N 0.387 116.137 115.700 0.083 0.000 2.568 46 S HA 0.119 4.614 4.470 0.042 0.000 0.282 46 S C 0.927 175.585 174.600 0.097 0.000 1.338 46 S CA 0.695 58.960 58.200 0.108 0.000 1.045 46 S CB 0.793 64.032 63.200 0.066 0.000 0.873 46 S HN 1.153 nan 8.310 nan 0.000 0.516 47 E N 2.173 122.432 120.200 0.099 0.000 2.153 47 E HA -0.251 4.124 4.350 0.042 0.000 0.194 47 E C 1.830 178.455 176.600 0.042 0.000 0.988 47 E CA 1.515 57.951 56.400 0.060 0.000 0.811 47 E CB -0.191 29.537 29.700 0.046 0.000 0.746 47 E HN 0.901 nan 8.360 nan 0.000 0.466 48 K N -0.436 119.990 120.400 0.044 0.000 2.288 48 K HA -0.086 4.259 4.320 0.042 0.000 0.201 48 K C 0.832 177.449 176.600 0.028 0.000 1.048 48 K CA 1.449 57.755 56.287 0.031 0.000 0.956 48 K CB 0.227 32.745 32.500 0.030 0.000 0.746 48 K HN -0.017 nan 8.250 nan 0.000 0.461 49 D N 1.062 121.483 120.400 0.035 0.000 2.360 49 D HA 0.155 4.820 4.640 0.042 0.000 0.210 49 D C -0.089 176.229 176.300 0.031 0.000 1.047 49 D CA 0.133 54.153 54.000 0.033 0.000 0.854 49 D CB 0.599 41.424 40.800 0.041 0.000 0.936 49 D HN 0.369 nan 8.370 nan 0.000 0.514 50 A N 2.490 125.327 122.820 0.028 0.000 2.450 50 A HA 0.374 4.719 4.320 0.042 0.000 0.255 50 A C -2.014 175.566 177.584 -0.008 0.000 1.096 50 A CA -0.885 51.159 52.037 0.011 0.000 0.778 50 A CB 0.011 19.016 19.000 0.009 0.000 1.031 50 A HN -0.051 nan 8.150 nan 0.000 0.494 51 P HA 0.066 nan 4.420 nan 0.000 0.272 51 P C 0.503 177.784 177.300 -0.033 0.000 1.223 51 P CA -0.332 62.751 63.100 -0.029 0.000 0.784 51 P CB 0.798 32.473 31.700 -0.041 0.000 0.923 52 K N 1.527 121.913 120.400 -0.025 0.000 2.074 52 K HA -0.235 4.110 4.320 0.042 0.000 0.209 52 K C 1.878 178.459 176.600 -0.031 0.000 1.048 52 K CA 1.864 58.138 56.287 -0.022 0.000 0.926 52 K CB -0.111 32.380 32.500 -0.017 0.000 0.713 52 K HN 0.443 nan 8.250 nan 0.000 0.444 53 E N 0.136 120.313 120.200 -0.039 0.000 2.153 53 E HA -0.190 4.185 4.350 0.042 0.000 0.194 53 E C 1.966 178.528 176.600 -0.064 0.000 0.988 53 E CA 0.809 57.181 56.400 -0.047 0.000 0.811 53 E CB 0.014 29.683 29.700 -0.051 0.000 0.746 53 E HN 0.235 nan 8.360 nan 0.000 0.466 54 L N 0.494 121.666 121.223 -0.085 0.000 2.109 54 L HA -0.099 4.266 4.340 0.042 0.000 0.207 54 L C 1.946 178.775 176.870 -0.067 0.000 1.086 54 L CA 1.345 56.115 54.840 -0.116 0.000 0.760 54 L CB -0.176 41.780 42.059 -0.172 0.000 0.910 54 L HN 0.167 nan 8.230 nan 0.000 0.437 55 L N -0.630 120.567 121.223 -0.043 0.000 2.131 55 L HA -0.188 4.178 4.340 0.042 0.000 0.210 55 L C 2.030 178.891 176.870 -0.015 0.000 1.092 55 L CA 1.074 55.901 54.840 -0.022 0.000 0.759 55 L CB -0.769 41.282 42.059 -0.013 0.000 0.903 55 L HN 0.280 nan 8.230 nan 0.000 0.435 56 D N -0.379 120.009 120.400 -0.020 0.000 2.183 56 D HA -0.127 4.538 4.640 0.042 0.000 0.203 56 D C 2.323 178.617 176.300 -0.009 0.000 0.969 56 D CA 1.107 55.100 54.000 -0.012 0.000 0.842 56 D CB -0.032 40.760 40.800 -0.014 0.000 0.957 56 D HN 0.317 nan 8.370 nan 0.000 0.484 57 M N -0.039 119.550 119.600 -0.019 0.000 2.175 57 M HA -0.112 4.394 4.480 0.042 0.000 0.264 57 M C 2.083 178.390 176.300 0.012 0.000 1.063 57 M CA 0.730 56.025 55.300 -0.010 0.000 1.119 57 M CB -0.071 32.510 32.600 -0.032 0.000 1.377 57 M HN 0.029 nan 8.290 nan 0.000 0.415 58 L N 0.747 121.975 121.223 0.008 0.000 2.017 58 L HA -0.079 4.286 4.340 0.042 0.000 0.208 58 L C 2.541 179.430 176.870 0.031 0.000 1.073 58 L CA 2.164 57.021 54.840 0.029 0.000 0.745 58 L CB -0.907 41.161 42.059 0.016 0.000 0.894 58 L HN 0.194 nan 8.230 nan 0.000 0.432 59 A N -0.311 122.519 122.820 0.017 0.000 1.908 59 A HA -0.246 4.100 4.320 0.042 0.000 0.218 59 A C 2.438 180.033 177.584 0.019 0.000 1.181 59 A CA 2.004 54.050 52.037 0.016 0.000 0.627 59 A CB -0.609 18.396 19.000 0.008 0.000 0.818 59 A HN 0.533 nan 8.150 nan 0.000 0.445 60 R N -0.814 119.697 120.500 0.018 0.000 2.092 60 R HA -0.052 4.314 4.340 0.042 0.000 0.231 60 R C 2.465 178.782 176.300 0.028 0.000 1.119 60 R CA 1.138 57.250 56.100 0.019 0.000 0.970 60 R CB -0.440 29.869 30.300 0.015 0.000 0.864 60 R HN 0.525 nan 8.270 nan 0.000 0.440 61 A N 1.283 124.129 122.820 0.042 0.000 1.969 61 A HA -0.162 4.183 4.320 0.042 0.000 0.218 61 A C 1.838 179.452 177.584 0.051 0.000 1.169 61 A CA 1.197 53.269 52.037 0.058 0.000 0.635 61 A CB -0.209 18.849 19.000 0.097 0.000 0.810 61 A HN 0.306 nan 8.150 nan 0.000 0.445 62 E N -0.511 119.716 120.200 0.046 0.000 2.107 62 E HA -0.123 4.252 4.350 0.042 0.000 0.191 62 E C 2.242 178.856 176.600 0.023 0.000 0.982 62 E CA 0.595 57.017 56.400 0.037 0.000 0.809 62 E CB -0.144 29.577 29.700 0.035 0.000 0.756 62 E HN 0.470 nan 8.360 nan 0.000 0.459 63 R N 1.027 121.539 120.500 0.020 0.000 2.092 63 R HA -0.108 4.258 4.340 0.042 0.000 0.231 63 R C 1.862 178.169 176.300 0.012 0.000 1.119 63 R CA 0.841 56.949 56.100 0.013 0.000 0.970 63 R CB -0.244 30.063 30.300 0.011 0.000 0.864 63 R HN 0.299 nan 8.270 nan 0.000 0.440 64 E N 0.659 120.868 120.200 0.015 0.000 2.455 64 E HA -0.155 4.221 4.350 0.042 0.000 0.202 64 E C 0.603 177.207 176.600 0.007 0.000 1.045 64 E CA 0.901 57.308 56.400 0.012 0.000 0.872 64 E CB 0.071 29.781 29.700 0.016 0.000 0.792 64 E HN -0.020 nan 8.360 nan 0.000 0.542 65 K N 0.000 120.404 120.400 0.007 0.000 2.780 65 K HA 0.000 4.345 4.320 0.042 0.000 0.191 65 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 65 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543