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 1wto_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVKFKYKGE EKEVDTSKIK KVWRFGKFVS FTYDDNGKTG RGAVSEKDAP DATA SEQUENCE KELLDMLARA EREKK 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 0.000 176.060 176.094 -0.057 0.000 1.182 2 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 2 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 3 K N 2.492 122.864 120.400 -0.046 0.000 2.201 3 K HA 0.739 5.059 4.320 0.001 0.000 0.278 3 K C -0.876 175.694 176.600 -0.050 0.000 1.027 3 K CA -0.617 55.642 56.287 -0.047 0.000 0.909 3 K CB 2.139 34.624 32.500 -0.027 0.000 1.062 3 K HN 0.403 nan 8.250 nan 0.000 0.465 4 V N 4.072 123.946 119.914 -0.067 0.000 2.370 4 V HA 0.198 4.318 4.120 0.001 0.000 0.283 4 V C -0.216 175.950 176.094 0.119 0.000 1.023 4 V CA -0.813 61.456 62.300 -0.052 0.000 0.857 4 V CB 1.108 32.772 31.823 -0.265 0.000 0.985 4 V HN 0.648 nan 8.190 nan 0.000 0.443 5 K N 5.748 126.232 120.400 0.140 0.000 2.213 5 K HA 0.712 5.032 4.320 0.001 0.000 0.270 5 K C -0.904 175.883 176.600 0.312 0.000 1.002 5 K CA -0.255 56.129 56.287 0.161 0.000 0.868 5 K CB 1.551 34.090 32.500 0.065 0.000 1.093 5 K HN 0.620 nan 8.250 nan 0.000 0.454 6 F N -0.878 119.118 119.950 0.076 0.000 2.711 6 F HA 0.540 5.067 4.527 0.001 0.000 0.313 6 F C -1.188 174.681 175.800 0.115 0.000 1.141 6 F CA -1.439 56.636 58.000 0.125 0.000 0.941 6 F CB 1.076 40.209 39.000 0.222 0.000 1.349 6 F HN 0.089 nan 8.300 nan 0.000 0.464 7 K N 1.019 121.517 120.400 0.164 0.000 2.182 7 K HA 0.406 4.727 4.320 0.001 0.000 0.262 7 K C -2.139 174.560 176.600 0.166 0.000 0.957 7 K CA -0.855 55.458 56.287 0.043 0.000 0.842 7 K CB 1.982 34.524 32.500 0.071 0.000 1.099 7 K HN 0.763 nan 8.250 nan 0.000 0.438 8 Y N 2.818 123.084 120.300 -0.056 0.000 2.338 8 Y HA 0.147 4.698 4.550 0.001 0.000 0.328 8 Y C -0.531 175.373 175.900 0.007 0.000 0.965 8 Y CA -0.580 57.543 58.100 0.038 0.000 1.208 8 Y CB 0.784 39.272 38.460 0.046 0.000 1.132 8 Y HN 0.677 nan 8.280 nan 0.000 0.469 9 K N 4.772 124.952 120.400 -0.366 0.000 3.077 9 K HA -0.242 4.079 4.320 0.001 0.000 0.264 9 K C 0.909 177.450 176.600 -0.098 0.000 1.008 9 K CA 0.980 57.099 56.287 -0.279 0.000 0.740 9 K CB -1.600 30.676 32.500 -0.373 0.000 1.273 9 K HN 1.328 nan 8.250 nan 0.000 0.477 10 G N -0.470 108.301 108.800 -0.049 0.000 2.184 10 G HA2 -0.298 3.663 3.960 0.001 0.000 0.264 10 G HA3 -0.298 3.663 3.960 0.001 0.000 0.264 10 G C -0.249 174.650 174.900 -0.002 0.000 0.975 10 G CA 0.642 45.734 45.100 -0.013 0.000 0.642 10 G HN 0.357 nan 8.290 nan 0.000 0.536 11 E N 0.771 120.976 120.200 0.008 0.000 2.183 11 E HA 0.383 4.733 4.350 0.001 0.000 0.271 11 E C 0.066 176.641 176.600 -0.041 0.000 0.919 11 E CA -0.711 55.691 56.400 0.003 0.000 0.781 11 E CB 1.283 31.004 29.700 0.035 0.000 1.140 11 E HN 0.374 nan 8.360 nan 0.000 0.402 12 E N 1.778 121.940 120.200 -0.062 0.000 2.414 12 E HA 0.066 4.417 4.350 0.001 0.000 0.263 12 E C -0.505 175.968 176.600 -0.211 0.000 1.000 12 E CA 0.523 56.848 56.400 -0.124 0.000 0.914 12 E CB 0.811 30.464 29.700 -0.077 0.000 0.948 12 E HN 0.204 nan 8.360 nan 0.000 0.444 13 K N 1.562 121.708 120.400 -0.423 0.000 2.482 13 K HA 0.300 4.621 4.320 0.001 0.000 0.257 13 K C -1.070 175.237 176.600 -0.488 0.000 0.969 13 K CA -0.663 55.286 56.287 -0.563 0.000 0.842 13 K CB 1.654 33.530 32.500 -1.040 0.000 1.359 13 K HN 0.248 nan 8.250 nan 0.000 0.441 14 E N 1.841 121.907 120.200 -0.224 0.000 2.308 14 E HA 0.509 4.859 4.350 0.001 0.000 0.275 14 E C -1.667 174.950 176.600 0.029 0.000 0.890 14 E CA -0.692 55.693 56.400 -0.024 0.000 0.754 14 E CB 1.900 31.578 29.700 -0.037 0.000 1.207 14 E HN 0.301 nan 8.360 nan 0.000 0.426 15 V N 3.435 123.379 119.914 0.049 0.000 2.760 15 V HA 0.249 4.370 4.120 0.001 0.000 0.309 15 V C -0.185 175.828 176.094 -0.135 0.000 1.077 15 V CA -1.035 61.190 62.300 -0.126 0.000 0.910 15 V CB 1.927 33.503 31.823 -0.412 0.000 1.008 15 V HN 0.691 nan 8.190 nan 0.000 0.424 16 D N 2.208 122.546 120.400 -0.103 0.000 2.345 16 D HA 0.085 4.725 4.640 0.001 0.000 0.247 16 D C 1.365 177.598 176.300 -0.111 0.000 1.108 16 D CA 0.438 54.387 54.000 -0.085 0.000 0.894 16 D CB 2.202 42.976 40.800 -0.044 0.000 1.203 16 D HN 0.798 nan 8.370 nan 0.000 0.430 17 T N -0.282 114.205 114.554 -0.112 0.000 2.849 17 T HA -0.204 4.146 4.350 0.001 0.000 0.270 17 T C 1.797 176.461 174.700 -0.060 0.000 1.066 17 T CA 1.468 63.499 62.100 -0.115 0.000 1.130 17 T CB -0.322 68.487 68.868 -0.098 0.000 0.864 17 T HN 0.364 nan 8.240 nan 0.000 0.481 18 S N 1.185 116.863 115.700 -0.037 0.000 2.507 18 S HA 0.027 4.498 4.470 0.001 0.000 0.235 18 S C 1.779 176.386 174.600 0.012 0.000 0.988 18 S CA 0.201 58.395 58.200 -0.010 0.000 0.944 18 S CB -0.266 62.931 63.200 -0.005 0.000 0.762 18 S HN 0.387 nan 8.310 nan 0.000 0.526 19 K N 0.522 120.931 120.400 0.016 0.000 2.354 19 K HA 0.397 4.717 4.320 0.001 0.000 0.194 19 K C 0.411 177.085 176.600 0.123 0.000 1.038 19 K CA -0.122 56.209 56.287 0.075 0.000 1.052 19 K CB 0.133 32.691 32.500 0.096 0.000 0.861 19 K HN 0.473 nan 8.250 nan 0.000 0.535 20 I N 1.905 122.511 120.570 0.060 0.000 2.588 20 I HA -0.063 4.107 4.170 0.001 0.000 0.283 20 I C 1.285 177.472 176.117 0.116 0.000 1.119 20 I CA 0.337 61.698 61.300 0.101 0.000 1.419 20 I CB 0.770 38.742 38.000 -0.048 0.000 1.394 20 I HN 0.013 nan 8.210 nan 0.000 0.562 21 K N 4.393 124.896 120.400 0.171 0.000 2.312 21 K HA 0.252 4.573 4.320 0.001 0.000 0.230 21 K C -0.011 176.686 176.600 0.162 0.000 1.048 21 K CA -0.181 56.189 56.287 0.138 0.000 0.938 21 K CB 0.151 32.725 32.500 0.124 0.000 1.139 21 K HN 0.326 nan 8.250 nan 0.000 0.461 22 K N 1.835 122.374 120.400 0.232 0.000 2.110 22 K HA 0.446 4.767 4.320 0.001 0.000 0.263 22 K C -0.679 176.184 176.600 0.439 0.000 0.975 22 K CA -0.470 56.001 56.287 0.306 0.000 0.895 22 K CB 2.128 34.812 32.500 0.306 0.000 1.060 22 K HN -0.025 nan 8.250 nan 0.000 0.448 23 V N 2.529 122.706 119.914 0.437 0.000 2.733 23 V HA 0.564 4.684 4.120 0.001 0.000 0.306 23 V C -1.303 175.075 176.094 0.473 0.000 1.084 23 V CA -0.935 61.575 62.300 0.349 0.000 0.905 23 V CB 1.498 33.429 31.823 0.180 0.000 1.010 23 V HN 0.975 nan 8.190 nan 0.000 0.424 24 W N 2.834 124.200 121.300 0.110 0.000 3.074 24 W HA 0.771 5.431 4.660 0.000 0.000 0.332 24 W C -1.021 175.584 176.519 0.144 0.000 1.253 24 W CA -1.126 56.278 57.345 0.098 0.000 1.180 24 W CB 1.335 30.834 29.460 0.066 0.000 1.445 24 W HN 0.527 nan 8.180 nan 0.000 0.573 25 R N 2.078 122.766 120.500 0.313 0.000 2.308 25 R HA 0.492 4.832 4.340 0.001 0.000 0.305 25 R C -1.561 174.968 176.300 0.382 0.000 1.053 25 R CA -0.589 55.647 56.100 0.227 0.000 0.957 25 R CB 0.622 31.030 30.300 0.179 0.000 1.022 25 R HN 0.730 nan 8.270 nan 0.000 0.461 26 F N 6.311 126.326 119.950 0.108 0.000 2.824 26 F HA 0.313 4.840 4.527 0.000 0.000 0.375 26 F C 0.428 176.342 175.800 0.190 0.000 1.190 26 F CA 0.419 58.525 58.000 0.175 0.000 1.180 26 F CB 0.677 39.728 39.000 0.085 0.000 1.477 26 F HN 0.904 nan 8.300 nan 0.000 0.542 27 G N 5.207 113.999 108.800 -0.013 0.000 2.561 27 G HA2 -0.445 3.515 3.960 0.001 0.000 0.289 27 G HA3 -0.445 3.515 3.960 0.001 0.000 0.289 27 G C 0.847 175.662 174.900 -0.141 0.000 1.169 27 G CA 0.543 45.552 45.100 -0.151 0.000 0.980 27 G HN 0.862 nan 8.290 nan 0.000 0.550 28 K N 0.278 120.495 120.400 -0.304 0.000 2.487 28 K HA 0.404 4.725 4.320 0.001 0.000 0.192 28 K C 0.457 176.801 176.600 -0.426 0.000 1.027 28 K CA 0.329 56.384 56.287 -0.387 0.000 1.054 28 K CB 0.065 32.245 32.500 -0.534 0.000 0.824 28 K HN 0.312 nan 8.250 nan 0.000 0.510 29 F N 0.875 120.776 119.950 -0.082 0.000 2.440 29 F HA 0.347 4.874 4.527 0.000 0.000 0.328 29 F C -0.004 175.789 175.800 -0.012 0.000 1.070 29 F CA -1.437 56.546 58.000 -0.029 0.000 1.011 29 F CB 1.606 40.606 39.000 -0.001 0.000 1.226 29 F HN -0.380 nan 8.300 nan 0.000 0.491 30 V N 1.924 121.973 119.914 0.225 0.000 2.328 30 V HA 0.273 4.393 4.120 0.001 0.000 0.278 30 V C -0.331 175.749 176.094 -0.024 0.000 1.021 30 V CA -0.547 61.806 62.300 0.089 0.000 0.838 30 V CB 0.853 32.736 31.823 0.100 0.000 0.999 30 V HN 0.756 nan 8.190 nan 0.000 0.447 31 S N 5.815 121.272 115.700 -0.404 0.000 2.586 31 S HA 0.822 5.293 4.470 0.001 0.000 0.274 31 S C -0.500 173.562 174.600 -0.896 0.000 1.281 31 S CA -0.331 57.329 58.200 -0.901 0.000 1.035 31 S CB 0.766 62.970 63.200 -1.660 0.000 0.962 31 S HN 0.635 nan 8.310 nan 0.000 0.512 32 F N -1.138 118.416 119.950 -0.660 0.000 2.654 32 F HA 0.749 5.276 4.527 0.000 0.000 0.308 32 F C -0.334 175.420 175.800 -0.076 0.000 1.108 32 F CA -1.106 56.705 58.000 -0.315 0.000 0.957 32 F CB 0.859 39.754 39.000 -0.176 0.000 1.309 32 F HN 0.505 nan 8.300 nan 0.000 0.446 33 T N -0.293 114.434 114.554 0.287 0.000 2.940 33 T HA 0.834 5.184 4.350 0.001 0.000 0.288 33 T C -1.269 173.655 174.700 0.375 0.000 1.033 33 T CA -0.644 61.588 62.100 0.220 0.000 1.033 33 T CB 2.020 70.994 68.868 0.176 0.000 1.079 33 T HN 1.206 nan 8.240 nan 0.000 0.496 34 Y N -1.375 119.008 120.300 0.138 0.000 2.638 34 Y HA 0.695 5.246 4.550 0.000 0.000 0.335 34 Y C -1.344 174.600 175.900 0.073 0.000 1.155 34 Y CA -1.536 56.636 58.100 0.120 0.000 1.046 34 Y CB 0.809 39.361 38.460 0.153 0.000 1.303 34 Y HN 0.574 nan 8.280 nan 0.000 0.460 35 D N 1.629 122.160 120.400 0.218 0.000 2.339 35 D HA 0.128 4.768 4.640 0.001 0.000 0.241 35 D C -1.168 175.232 176.300 0.167 0.000 1.183 35 D CA 0.179 54.238 54.000 0.098 0.000 0.859 35 D CB 0.781 41.637 40.800 0.093 0.000 1.067 35 D HN 0.673 nan 8.370 nan 0.000 0.484 36 D N 3.390 123.802 120.400 0.021 0.000 2.540 36 D HA 0.093 4.733 4.640 0.001 0.000 0.251 36 D C -0.026 176.296 176.300 0.036 0.000 1.159 36 D CA -0.522 53.523 54.000 0.074 0.000 0.974 36 D CB -0.680 40.073 40.800 -0.078 0.000 0.996 36 D HN 0.385 nan 8.370 nan 0.000 0.512 37 N N 2.730 121.463 118.700 0.055 0.000 2.705 37 N HA -0.240 4.501 4.740 0.001 0.000 0.255 37 N C 0.935 176.453 175.510 0.013 0.000 1.008 37 N CA 1.696 54.765 53.050 0.032 0.000 0.742 37 N CB -1.081 37.424 38.487 0.029 0.000 0.906 37 N HN 0.690 nan 8.380 nan 0.000 0.541 38 G N -1.376 107.429 108.800 0.008 0.000 2.176 38 G HA2 -0.288 3.672 3.960 0.001 0.000 0.232 38 G HA3 -0.288 3.672 3.960 0.001 0.000 0.232 38 G C -0.044 174.846 174.900 -0.017 0.000 0.986 38 G CA 0.571 45.670 45.100 -0.002 0.000 0.643 38 G HN 0.646 nan 8.290 nan 0.000 0.522 39 K N 0.210 120.590 120.400 -0.033 0.000 2.328 39 K HA 0.607 4.927 4.320 0.001 0.000 0.246 39 K C -0.484 176.052 176.600 -0.106 0.000 0.955 39 K CA -0.674 55.578 56.287 -0.058 0.000 0.817 39 K CB 1.720 34.185 32.500 -0.060 0.000 1.208 39 K HN 0.018 nan 8.250 nan 0.000 0.432 40 T N 1.183 115.666 114.554 -0.118 0.000 2.814 40 T HA 0.246 4.597 4.350 0.001 0.000 0.297 40 T C 0.112 174.628 174.700 -0.307 0.000 0.956 40 T CA -0.227 61.766 62.100 -0.178 0.000 1.123 40 T CB 0.701 69.504 68.868 -0.109 0.000 0.902 40 T HN 0.678 nan 8.240 nan 0.000 0.528 41 G N 3.034 111.455 108.800 -0.632 0.000 2.420 41 G HA2 0.656 4.617 3.960 0.001 0.000 0.331 41 G HA3 0.656 4.617 3.960 0.001 0.000 0.331 41 G C -0.822 173.682 174.900 -0.660 0.000 1.168 41 G CA -0.854 43.681 45.100 -0.942 0.000 0.936 41 G HN 0.606 nan 8.290 nan 0.000 0.479 42 R N 0.035 120.387 120.500 -0.247 0.000 2.599 42 R HA 0.711 5.051 4.340 0.001 0.000 0.295 42 R C -0.107 176.144 176.300 -0.082 0.000 0.963 42 R CA -0.586 55.432 56.100 -0.137 0.000 0.883 42 R CB 2.472 32.732 30.300 -0.066 0.000 1.171 42 R HN 0.723 nan 8.270 nan 0.000 0.450 43 G N 0.215 108.615 108.800 -0.666 0.000 2.695 43 G HA2 0.759 4.719 3.960 0.001 0.000 0.290 43 G HA3 0.759 4.719 3.960 0.001 0.000 0.290 43 G C -1.802 172.282 174.900 -1.361 0.000 1.410 43 G CA -0.583 43.914 45.100 -1.004 0.000 0.844 43 G HN 0.653 nan 8.290 nan 0.000 0.478 44 A N -0.816 121.595 122.820 -0.682 0.000 2.549 44 A HA 0.887 5.208 4.320 0.001 0.000 0.297 44 A C -0.792 176.846 177.584 0.091 0.000 1.061 44 A CA -0.229 51.588 52.037 -0.367 0.000 0.690 44 A CB 1.754 20.475 19.000 -0.465 0.000 1.287 44 A HN 2.219 nan 8.150 nan 0.000 0.402 45 V N -0.738 119.341 119.914 0.275 0.000 2.841 45 V HA 0.842 4.963 4.120 0.001 0.000 0.310 45 V C 0.177 176.491 176.094 0.366 0.000 1.090 45 V CA -0.488 62.016 62.300 0.339 0.000 0.930 45 V CB 1.328 33.314 31.823 0.271 0.000 1.014 45 V HN 1.289 nan 8.190 nan 0.000 0.425 46 S N 1.180 117.048 115.700 0.280 0.000 2.549 46 S HA 0.079 4.549 4.470 0.001 0.000 0.286 46 S C 1.114 175.734 174.600 0.033 0.000 1.314 46 S CA 0.715 58.942 58.200 0.045 0.000 1.062 46 S CB 0.608 63.779 63.200 -0.049 0.000 0.865 46 S HN 1.095 nan 8.310 nan 0.000 0.498 47 E N 3.503 123.689 120.200 -0.022 0.000 2.118 47 E HA -0.231 4.120 4.350 0.001 0.000 0.195 47 E C 1.821 178.419 176.600 -0.004 0.000 0.992 47 E CA 1.692 58.093 56.400 0.002 0.000 0.804 47 E CB -0.108 29.584 29.700 -0.014 0.000 0.741 47 E HN 0.834 nan 8.360 nan 0.000 0.458 48 K N -0.374 120.010 120.400 -0.026 0.000 2.362 48 K HA -0.125 4.195 4.320 0.001 0.000 0.200 48 K C 0.654 177.254 176.600 -0.000 0.000 1.046 48 K CA 1.536 57.812 56.287 -0.018 0.000 0.952 48 K CB 0.233 32.715 32.500 -0.032 0.000 0.753 48 K HN 0.048 nan 8.250 nan 0.000 0.466 49 D N 0.920 121.330 120.400 0.015 0.000 2.379 49 D HA 0.141 4.782 4.640 0.001 0.000 0.208 49 D C 0.026 176.349 176.300 0.038 0.000 1.065 49 D CA 0.090 54.109 54.000 0.032 0.000 0.848 49 D CB 0.584 41.417 40.800 0.054 0.000 0.949 49 D HN 0.349 nan 8.370 nan 0.000 0.509 50 A N 2.730 125.571 122.820 0.034 0.000 2.477 50 A HA 0.379 4.699 4.320 0.001 0.000 0.246 50 A C -1.979 175.607 177.584 0.003 0.000 1.078 50 A CA -0.774 51.277 52.037 0.023 0.000 0.770 50 A CB 0.021 19.035 19.000 0.024 0.000 1.011 50 A HN -0.052 nan 8.150 nan 0.000 0.494 51 P HA 0.191 nan 4.420 nan 0.000 0.276 51 P C 0.284 177.571 177.300 -0.023 0.000 1.244 51 P CA -0.442 62.647 63.100 -0.019 0.000 0.801 51 P CB 1.025 32.707 31.700 -0.030 0.000 1.006 52 K N 1.796 122.186 120.400 -0.017 0.000 2.074 52 K HA -0.240 4.081 4.320 0.001 0.000 0.209 52 K C 1.924 178.512 176.600 -0.020 0.000 1.048 52 K CA 2.084 58.363 56.287 -0.014 0.000 0.926 52 K CB -0.792 31.702 32.500 -0.010 0.000 0.713 52 K HN 0.370 nan 8.250 nan 0.000 0.444 53 E N -0.118 120.064 120.200 -0.030 0.000 2.110 53 E HA -0.152 4.198 4.350 0.001 0.000 0.193 53 E C 1.785 178.358 176.600 -0.046 0.000 0.988 53 E CA 1.182 57.561 56.400 -0.035 0.000 0.804 53 E CB -0.338 29.336 29.700 -0.044 0.000 0.745 53 E HN 0.325 nan 8.360 nan 0.000 0.458 54 L N -0.193 120.992 121.223 -0.064 0.000 2.156 54 L HA 0.018 4.358 4.340 0.001 0.000 0.208 54 L C 1.933 178.783 176.870 -0.033 0.000 1.095 54 L CA 1.315 56.106 54.840 -0.081 0.000 0.770 54 L CB -0.193 41.784 42.059 -0.135 0.000 0.914 54 L HN 0.222 nan 8.230 nan 0.000 0.439 55 L N -0.817 120.395 121.223 -0.018 0.000 2.141 55 L HA -0.147 4.193 4.340 0.001 0.000 0.209 55 L C 1.989 178.864 176.870 0.009 0.000 1.094 55 L CA 0.809 55.651 54.840 0.003 0.000 0.763 55 L CB -0.685 41.377 42.059 0.004 0.000 0.908 55 L HN 0.249 nan 8.230 nan 0.000 0.437 56 D N -0.149 120.251 120.400 0.000 0.000 2.149 56 D HA -0.131 4.510 4.640 0.001 0.000 0.201 56 D C 2.323 178.630 176.300 0.011 0.000 0.972 56 D CA 1.228 55.231 54.000 0.005 0.000 0.835 56 D CB -0.039 40.761 40.800 -0.001 0.000 0.966 56 D HN 0.274 nan 8.370 nan 0.000 0.476 57 M N -0.095 119.508 119.600 0.005 0.000 2.175 57 M HA -0.105 4.375 4.480 0.001 0.000 0.264 57 M C 2.040 178.365 176.300 0.042 0.000 1.063 57 M CA 0.669 55.978 55.300 0.016 0.000 1.119 57 M CB -0.073 32.526 32.600 -0.001 0.000 1.377 57 M HN 0.022 nan 8.290 nan 0.000 0.415 58 L N 0.758 122.008 121.223 0.044 0.000 2.046 58 L HA -0.081 4.259 4.340 0.001 0.000 0.208 58 L C 2.519 179.431 176.870 0.070 0.000 1.077 58 L CA 2.130 57.015 54.840 0.074 0.000 0.747 58 L CB -0.891 41.209 42.059 0.069 0.000 0.896 58 L HN 0.194 nan 8.230 nan 0.000 0.432 59 A N -0.310 122.539 122.820 0.049 0.000 1.902 59 A HA -0.262 4.058 4.320 0.001 0.000 0.217 59 A C 2.541 180.150 177.584 0.042 0.000 1.181 59 A CA 1.868 53.931 52.037 0.043 0.000 0.623 59 A CB -0.665 18.353 19.000 0.030 0.000 0.818 59 A HN 0.523 nan 8.150 nan 0.000 0.443 60 R N -0.401 120.122 120.500 0.038 0.000 2.096 60 R HA -0.057 4.283 4.340 0.001 0.000 0.235 60 R C 2.252 178.579 176.300 0.044 0.000 1.127 60 R CA 1.467 57.588 56.100 0.035 0.000 0.968 60 R CB -0.430 29.887 30.300 0.029 0.000 0.861 60 R HN 0.425 nan 8.270 nan 0.000 0.440 61 A N 0.823 123.679 122.820 0.061 0.000 1.902 61 A HA -0.202 4.118 4.320 0.001 0.000 0.217 61 A C 1.913 179.538 177.584 0.069 0.000 1.181 61 A CA 1.759 53.841 52.037 0.075 0.000 0.623 61 A CB -0.460 18.610 19.000 0.117 0.000 0.818 61 A HN 0.529 nan 8.150 nan 0.000 0.443 62 E N -0.544 119.700 120.200 0.073 0.000 2.028 62 E HA -0.167 4.183 4.350 0.001 0.000 0.191 62 E C 2.337 178.963 176.600 0.044 0.000 0.988 62 E CA 1.077 57.516 56.400 0.065 0.000 0.799 62 E CB -0.215 29.527 29.700 0.071 0.000 0.755 62 E HN 0.485 nan 8.360 nan 0.000 0.447 63 R N 0.803 121.326 120.500 0.038 0.000 2.117 63 R HA -0.170 4.171 4.340 0.001 0.000 0.243 63 R C 1.308 177.621 176.300 0.023 0.000 1.143 63 R CA 1.314 57.430 56.100 0.028 0.000 0.968 63 R CB -0.160 30.154 30.300 0.024 0.000 0.863 63 R HN 0.265 nan 8.270 nan 0.000 0.444 64 E N 0.389 120.604 120.200 0.024 0.000 2.451 64 E HA 0.051 4.402 4.350 0.001 0.000 0.194 64 E C -0.274 176.335 176.600 0.015 0.000 1.027 64 E CA -0.187 56.224 56.400 0.018 0.000 0.914 64 E CB 0.529 30.239 29.700 0.018 0.000 1.054 64 E HN 0.097 nan 8.360 nan 0.000 0.461 65 K N 1.921 122.330 120.400 0.016 0.000 2.322 65 K HA 0.068 4.388 4.320 0.001 0.000 0.283 65 K C 0.088 176.687 176.600 -0.002 0.000 1.042 65 K CA -0.444 55.846 56.287 0.005 0.000 0.958 65 K CB 0.560 33.064 32.500 0.006 0.000 0.984 65 K HN -0.278 nan 8.250 nan 0.000 0.473 66 K N 0.000 120.394 120.400 -0.010 0.000 0.000 66 K HA 0.000 4.320 4.320 0.001 0.000 0.000 66 K CA 0.000 56.280 56.287 -0.011 0.000 0.000 66 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 66 K HN 0.000 nan 8.250 nan 0.000 0.000