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 1wtv_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVKFKYKGE EKEVDTSKIK KVWRVGKAVS 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 0.000 176.059 176.094 -0.058 0.000 1.182 2 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 2 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 3 K N 3.040 123.410 120.400 -0.050 0.000 2.182 3 K HA 0.772 5.079 4.320 -0.022 0.000 0.262 3 K C -0.800 175.773 176.600 -0.044 0.000 0.957 3 K CA -0.659 55.597 56.287 -0.051 0.000 0.842 3 K CB 2.730 35.208 32.500 -0.038 0.000 1.099 3 K HN 0.453 nan 8.250 nan 0.000 0.438 4 V N 3.464 123.351 119.914 -0.045 0.000 2.398 4 V HA 0.328 4.435 4.120 -0.022 0.000 0.286 4 V C 0.004 176.206 176.094 0.179 0.000 1.026 4 V CA -0.774 61.532 62.300 0.009 0.000 0.868 4 V CB 1.283 33.018 31.823 -0.148 0.000 0.982 4 V HN 0.560 nan 8.190 nan 0.000 0.443 5 K N 5.249 125.766 120.400 0.197 0.000 2.221 5 K HA 0.836 5.143 4.320 -0.022 0.000 0.258 5 K C -1.098 175.700 176.600 0.330 0.000 0.944 5 K CA -0.396 55.981 56.287 0.150 0.000 0.823 5 K CB 2.133 34.653 32.500 0.034 0.000 1.113 5 K HN 0.632 nan 8.250 nan 0.000 0.431 6 F N -1.114 118.866 119.950 0.050 0.000 2.807 6 F HA 0.472 4.987 4.527 -0.019 0.000 0.316 6 F C -1.669 174.181 175.800 0.083 0.000 1.162 6 F CA -1.328 56.719 58.000 0.079 0.000 0.910 6 F CB 1.128 40.210 39.000 0.136 0.000 1.314 6 F HN 0.208 nan 8.300 nan 0.000 0.454 7 K N 1.113 121.631 120.400 0.196 0.000 2.292 7 K HA 0.584 4.891 4.320 -0.022 0.000 0.257 7 K C -2.445 174.325 176.600 0.284 0.000 0.940 7 K CA -0.800 55.547 56.287 0.100 0.000 0.811 7 K CB 1.888 34.424 32.500 0.059 0.000 1.120 7 K HN 0.800 nan 8.250 nan 0.000 0.428 8 Y N 3.267 123.626 120.300 0.098 0.000 2.386 8 Y HA 0.204 4.741 4.550 -0.021 0.000 0.334 8 Y C -0.663 175.279 175.900 0.072 0.000 1.002 8 Y CA -0.492 57.693 58.100 0.142 0.000 1.068 8 Y CB 1.357 39.982 38.460 0.274 0.000 1.203 8 Y HN 0.745 nan 8.280 nan 0.000 0.443 9 K N 4.480 124.680 120.400 -0.334 0.000 3.077 9 K HA -0.250 4.057 4.320 -0.022 0.000 0.264 9 K C 0.849 177.422 176.600 -0.046 0.000 1.008 9 K CA 1.107 57.285 56.287 -0.181 0.000 0.740 9 K CB -1.614 30.836 32.500 -0.084 0.000 1.273 9 K HN 1.367 nan 8.250 nan 0.000 0.477 10 G N -0.183 108.595 108.800 -0.036 0.000 2.184 10 G HA2 -0.322 3.625 3.960 -0.022 0.000 0.264 10 G HA3 -0.322 3.625 3.960 -0.022 0.000 0.264 10 G C -0.203 174.700 174.900 0.004 0.000 0.975 10 G CA 0.794 45.887 45.100 -0.012 0.000 0.642 10 G HN 0.510 nan 8.290 nan 0.000 0.536 11 E N 0.354 120.569 120.200 0.025 0.000 2.158 11 E HA 0.481 4.818 4.350 -0.022 0.000 0.271 11 E C -0.434 176.144 176.600 -0.036 0.000 0.911 11 E CA -0.800 55.606 56.400 0.010 0.000 0.767 11 E CB 1.444 31.167 29.700 0.039 0.000 1.120 11 E HN 0.196 nan 8.360 nan 0.000 0.405 12 E N 3.232 123.390 120.200 -0.070 0.000 2.316 12 E HA 0.098 4.435 4.350 -0.022 0.000 0.275 12 E C -0.915 175.552 176.600 -0.222 0.000 1.029 12 E CA 0.014 56.334 56.400 -0.133 0.000 0.871 12 E CB 0.491 30.138 29.700 -0.088 0.000 1.022 12 E HN 0.166 nan 8.360 nan 0.000 0.418 13 K N 3.380 123.509 120.400 -0.452 0.000 2.395 13 K HA 0.463 4.770 4.320 -0.022 0.000 0.247 13 K C -0.832 175.444 176.600 -0.540 0.000 0.973 13 K CA -0.777 55.173 56.287 -0.562 0.000 0.828 13 K CB 1.942 33.904 32.500 -0.897 0.000 1.272 13 K HN 0.534 nan 8.250 nan 0.000 0.439 14 E N 1.092 121.101 120.200 -0.318 0.000 2.260 14 E HA 0.333 4.670 4.350 -0.022 0.000 0.266 14 E C -1.606 174.913 176.600 -0.135 0.000 0.887 14 E CA -0.710 55.591 56.400 -0.166 0.000 0.777 14 E CB 2.632 32.270 29.700 -0.104 0.000 1.205 14 E HN 0.197 nan 8.360 nan 0.000 0.414 15 V N 2.673 122.539 119.914 -0.079 0.000 2.709 15 V HA 0.336 4.443 4.120 -0.022 0.000 0.308 15 V C -1.229 174.795 176.094 -0.115 0.000 1.062 15 V CA -0.658 61.549 62.300 -0.155 0.000 0.901 15 V CB 2.167 33.772 31.823 -0.362 0.000 1.003 15 V HN 0.724 nan 8.190 nan 0.000 0.425 16 D N 3.270 123.617 120.400 -0.089 0.000 2.345 16 D HA 0.271 4.898 4.640 -0.022 0.000 0.247 16 D C 1.533 177.777 176.300 -0.093 0.000 1.108 16 D CA 0.681 54.638 54.000 -0.073 0.000 0.894 16 D CB 1.910 42.685 40.800 -0.042 0.000 1.203 16 D HN 0.851 nan 8.370 nan 0.000 0.430 17 T N -0.458 114.032 114.554 -0.106 0.000 2.897 17 T HA -0.218 4.119 4.350 -0.022 0.000 0.271 17 T C 1.840 176.498 174.700 -0.069 0.000 1.084 17 T CA 1.221 63.247 62.100 -0.123 0.000 1.123 17 T CB -0.528 68.269 68.868 -0.119 0.000 0.865 17 T HN 0.359 nan 8.240 nan 0.000 0.496 18 S N 1.168 116.844 115.700 -0.041 0.000 2.507 18 S HA 0.024 4.481 4.470 -0.022 0.000 0.235 18 S C 1.755 176.360 174.600 0.008 0.000 0.988 18 S CA 0.196 58.387 58.200 -0.015 0.000 0.944 18 S CB -0.292 62.902 63.200 -0.009 0.000 0.762 18 S HN 0.363 nan 8.310 nan 0.000 0.526 19 K N 0.636 121.045 120.400 0.016 0.000 2.367 19 K HA 0.335 4.642 4.320 -0.022 0.000 0.194 19 K C 0.249 176.919 176.600 0.116 0.000 1.027 19 K CA -0.174 56.157 56.287 0.073 0.000 1.075 19 K CB 0.005 32.565 32.500 0.100 0.000 0.845 19 K HN 0.407 nan 8.250 nan 0.000 0.529 20 I N 2.573 123.175 120.570 0.054 0.000 2.598 20 I HA -0.056 4.101 4.170 -0.022 0.000 0.284 20 I C 1.384 177.559 176.117 0.096 0.000 1.140 20 I CA 0.382 61.728 61.300 0.076 0.000 1.420 20 I CB 0.740 38.695 38.000 -0.075 0.000 1.387 20 I HN -0.064 nan 8.210 nan 0.000 0.553 21 K N 5.463 125.951 120.400 0.147 0.000 2.121 21 K HA 0.181 4.488 4.320 -0.022 0.000 0.203 21 K C 0.320 177.001 176.600 0.134 0.000 1.041 21 K CA 0.838 57.197 56.287 0.119 0.000 0.969 21 K CB 0.320 32.887 32.500 0.111 0.000 0.799 21 K HN 0.484 nan 8.250 nan 0.000 0.456 22 K N 0.831 121.354 120.400 0.206 0.000 2.469 22 K HA 0.487 4.793 4.320 -0.022 0.000 0.254 22 K C -1.240 175.565 176.600 0.341 0.000 0.939 22 K CA -0.625 55.823 56.287 0.268 0.000 0.812 22 K CB 3.054 35.753 32.500 0.333 0.000 1.301 22 K HN -0.259 nan 8.250 nan 0.000 0.433 23 V N 1.877 121.982 119.914 0.319 0.000 2.760 23 V HA 0.603 4.710 4.120 -0.022 0.000 0.309 23 V C -1.380 174.927 176.094 0.356 0.000 1.077 23 V CA -0.862 61.572 62.300 0.222 0.000 0.910 23 V CB 1.214 33.085 31.823 0.080 0.000 1.008 23 V HN 0.969 nan 8.190 nan 0.000 0.424 24 W N 2.793 124.131 121.300 0.064 0.000 3.042 24 W HA 0.820 5.479 4.660 -0.000 0.000 0.342 24 W C -0.944 175.596 176.519 0.035 0.000 1.240 24 W CA -1.189 56.178 57.345 0.037 0.000 1.166 24 W CB 1.461 30.935 29.460 0.023 0.000 1.469 24 W HN 0.539 nan 8.180 nan 0.000 0.579 25 R N 1.790 122.444 120.500 0.257 0.000 2.294 25 R HA 0.635 4.962 4.340 -0.022 0.000 0.319 25 R C -1.874 174.553 176.300 0.211 0.000 0.984 25 R CA -0.757 55.415 56.100 0.120 0.000 0.861 25 R CB 1.816 32.172 30.300 0.094 0.000 1.104 25 R HN 0.667 nan 8.270 nan 0.000 0.451 26 V N 6.815 126.797 119.914 0.113 0.000 2.349 26 V HA 0.544 4.651 4.120 -0.022 0.000 0.284 26 V C 0.597 176.733 176.094 0.070 0.000 1.014 26 V CA 0.899 63.288 62.300 0.148 0.000 0.826 26 V CB 0.607 32.546 31.823 0.193 0.000 1.009 26 V HN 1.134 nan 8.190 nan 0.000 0.431 27 G N 6.978 115.819 108.800 0.068 0.000 2.602 27 G HA2 -0.343 3.604 3.960 -0.022 0.000 0.310 27 G HA3 -0.343 3.604 3.960 -0.022 0.000 0.310 27 G C 0.555 175.474 174.900 0.031 0.000 1.183 27 G CA 0.840 45.965 45.100 0.042 0.000 0.979 27 G HN 0.791 nan 8.290 nan 0.000 0.545 28 K N 1.435 121.846 120.400 0.019 0.000 2.455 28 K HA 0.634 4.941 4.320 -0.022 0.000 0.206 28 K C 0.498 177.099 176.600 0.001 0.000 1.027 28 K CA 0.442 56.736 56.287 0.012 0.000 1.113 28 K CB 1.102 33.608 32.500 0.011 0.000 0.850 28 K HN 0.745 nan 8.250 nan 0.000 0.503 29 A N 0.650 123.466 122.820 -0.007 0.000 2.337 29 A HA 0.612 4.919 4.320 -0.022 0.000 0.331 29 A C -0.559 176.984 177.584 -0.069 0.000 1.137 29 A CA -0.578 51.439 52.037 -0.033 0.000 0.807 29 A CB 1.235 20.211 19.000 -0.041 0.000 1.250 29 A HN 0.004 nan 8.150 nan 0.000 0.468 30 V N 1.493 121.353 119.914 -0.090 0.000 2.357 30 V HA 0.532 4.639 4.120 -0.022 0.000 0.284 30 V C 0.354 176.309 176.094 -0.232 0.000 1.018 30 V CA -0.247 61.977 62.300 -0.126 0.000 0.841 30 V CB 1.094 32.890 31.823 -0.046 0.000 0.991 30 V HN 0.871 nan 8.190 nan 0.000 0.437 31 S N 4.869 120.226 115.700 -0.572 0.000 2.578 31 S HA 0.960 5.417 4.470 -0.022 0.000 0.301 31 S C -0.899 173.002 174.600 -1.166 0.000 1.091 31 S CA -0.452 57.140 58.200 -1.013 0.000 1.032 31 S CB 1.094 63.480 63.200 -1.358 0.000 1.064 31 S HN 0.632 nan 8.310 nan 0.000 0.508 32 F N -0.375 119.015 119.950 -0.934 0.000 2.741 32 F HA 0.732 5.244 4.527 -0.025 0.000 0.313 32 F C -0.457 175.222 175.800 -0.202 0.000 1.153 32 F CA -1.007 56.664 58.000 -0.548 0.000 0.931 32 F CB 0.907 39.724 39.000 -0.304 0.000 1.335 32 F HN 0.508 nan 8.300 nan 0.000 0.460 33 T N -0.804 113.916 114.554 0.277 0.000 2.942 33 T HA 0.841 5.178 4.350 -0.022 0.000 0.289 33 T C -1.378 173.531 174.700 0.350 0.000 1.044 33 T CA -0.721 61.495 62.100 0.194 0.000 1.023 33 T CB 2.121 71.083 68.868 0.155 0.000 1.123 33 T HN 1.285 nan 8.240 nan 0.000 0.512 34 Y N -1.435 118.952 120.300 0.145 0.000 2.609 34 Y HA 0.713 5.250 4.550 -0.021 0.000 0.336 34 Y C -1.198 174.751 175.900 0.082 0.000 1.129 34 Y CA -1.523 56.651 58.100 0.123 0.000 1.040 34 Y CB 0.766 39.323 38.460 0.162 0.000 1.310 34 Y HN 0.692 nan 8.280 nan 0.000 0.460 35 D N 0.991 121.521 120.400 0.217 0.000 2.304 35 D HA 0.230 4.857 4.640 -0.022 0.000 0.250 35 D C -1.136 175.279 176.300 0.192 0.000 1.107 35 D CA 0.297 54.364 54.000 0.111 0.000 0.885 35 D CB 1.151 42.007 40.800 0.093 0.000 1.192 35 D HN 0.724 nan 8.370 nan 0.000 0.436 36 D N 3.016 123.466 120.400 0.083 0.000 2.613 36 D HA 0.118 4.745 4.640 -0.022 0.000 0.312 36 D C -0.732 175.607 176.300 0.065 0.000 1.202 36 D CA -0.447 53.628 54.000 0.125 0.000 0.825 36 D CB -0.858 39.997 40.800 0.091 0.000 1.113 36 D HN 0.575 nan 8.370 nan 0.000 0.502 37 N N 2.061 120.799 118.700 0.063 0.000 2.629 37 N HA -0.294 4.433 4.740 -0.022 0.000 0.278 37 N C 0.865 176.390 175.510 0.026 0.000 1.102 37 N CA 1.017 54.091 53.050 0.041 0.000 0.759 37 N CB -0.794 37.716 38.487 0.038 0.000 0.911 37 N HN 0.769 nan 8.380 nan 0.000 0.553 38 G N 1.286 110.096 108.800 0.018 0.000 3.922 38 G HA2 -0.333 3.614 3.960 -0.022 0.000 0.208 38 G HA3 -0.333 3.614 3.960 -0.022 0.000 0.208 38 G C -0.075 174.822 174.900 -0.006 0.000 1.491 38 G CA 0.473 45.578 45.100 0.007 0.000 1.017 38 G HN 0.818 nan 8.290 nan 0.000 0.603 39 K N 1.229 121.622 120.400 -0.013 0.000 2.126 39 K HA 0.652 4.959 4.320 -0.022 0.000 0.257 39 K C -0.865 175.684 176.600 -0.084 0.000 1.007 39 K CA 0.077 56.341 56.287 -0.038 0.000 0.928 39 K CB 1.195 33.675 32.500 -0.032 0.000 1.013 39 K HN 0.151 nan 8.250 nan 0.000 0.473 40 T N 1.335 115.819 114.554 -0.117 0.000 2.758 40 T HA 0.377 4.714 4.350 -0.022 0.000 0.285 40 T C -0.011 174.487 174.700 -0.336 0.000 0.981 40 T CA -0.679 61.302 62.100 -0.199 0.000 0.965 40 T CB 1.410 70.212 68.868 -0.111 0.000 0.927 40 T HN 0.732 nan 8.240 nan 0.000 0.448 41 G N 2.479 110.838 108.800 -0.735 0.000 2.488 41 G HA2 0.716 4.663 3.960 -0.022 0.000 0.318 41 G HA3 0.716 4.663 3.960 -0.022 0.000 0.318 41 G C -0.705 173.743 174.900 -0.755 0.000 1.188 41 G CA -0.842 43.707 45.100 -0.917 0.000 0.944 41 G HN 0.599 nan 8.290 nan 0.000 0.495 42 R N -1.244 118.924 120.500 -0.552 0.000 2.807 42 R HA 0.710 5.037 4.340 -0.022 0.000 0.276 42 R C -0.288 175.527 176.300 -0.808 0.000 0.979 42 R CA -0.569 55.184 56.100 -0.578 0.000 0.928 42 R CB 2.539 32.501 30.300 -0.563 0.000 1.191 42 R HN 0.839 nan 8.270 nan 0.000 0.471 43 G N -0.121 107.997 108.800 -1.137 0.000 2.660 43 G HA2 0.732 4.679 3.960 -0.022 0.000 0.290 43 G HA3 0.732 4.679 3.960 -0.022 0.000 0.290 43 G C -1.930 171.971 174.900 -1.664 0.000 1.432 43 G CA -0.411 43.825 45.100 -1.440 0.000 0.807 43 G HN 0.673 nan 8.290 nan 0.000 0.485 44 A N -0.969 121.292 122.820 -0.930 0.000 2.594 44 A HA 0.915 5.222 4.320 -0.022 0.000 0.296 44 A C -0.706 176.785 177.584 -0.155 0.000 1.061 44 A CA -0.017 51.701 52.037 -0.531 0.000 0.689 44 A CB 1.425 20.233 19.000 -0.320 0.000 1.280 44 A HN 2.287 nan 8.150 nan 0.000 0.406 45 V N -0.967 118.926 119.914 -0.035 0.000 3.130 45 V HA 0.908 5.015 4.120 -0.022 0.000 0.310 45 V C 0.302 176.400 176.094 0.008 0.000 1.158 45 V CA -0.370 61.951 62.300 0.035 0.000 1.029 45 V CB 1.319 33.192 31.823 0.082 0.000 1.057 45 V HN 1.599 nan 8.190 nan 0.000 0.436 46 S N -0.072 115.639 115.700 0.020 0.000 2.562 46 S HA 0.098 4.555 4.470 -0.022 0.000 0.281 46 S C 1.049 175.652 174.600 0.005 0.000 1.333 46 S CA 0.686 58.891 58.200 0.009 0.000 1.052 46 S CB 0.569 63.779 63.200 0.016 0.000 0.884 46 S HN 1.062 nan 8.310 nan 0.000 0.506 47 E N 3.030 123.229 120.200 -0.002 0.000 2.160 47 E HA -0.214 4.123 4.350 -0.022 0.000 0.195 47 E C 1.732 178.332 176.600 -0.001 0.000 0.991 47 E CA 1.510 57.907 56.400 -0.004 0.000 0.810 47 E CB -0.100 29.598 29.700 -0.003 0.000 0.742 47 E HN 0.829 nan 8.360 nan 0.000 0.466 48 K N -0.415 119.986 120.400 0.003 0.000 2.439 48 K HA -0.088 4.219 4.320 -0.022 0.000 0.197 48 K C 0.561 177.165 176.600 0.006 0.000 1.041 48 K CA 1.180 57.470 56.287 0.004 0.000 0.970 48 K CB 0.283 32.787 32.500 0.006 0.000 0.773 48 K HN 0.013 nan 8.250 nan 0.000 0.479 49 D N 1.104 121.511 120.400 0.011 0.000 2.369 49 D HA 0.143 4.770 4.640 -0.022 0.000 0.211 49 D C -0.123 176.183 176.300 0.010 0.000 1.077 49 D CA 0.028 54.038 54.000 0.017 0.000 0.842 49 D CB 0.767 41.588 40.800 0.034 0.000 0.947 49 D HN 0.320 nan 8.370 nan 0.000 0.509 50 A N 2.445 125.263 122.820 -0.004 0.000 2.363 50 A HA 0.476 4.783 4.320 -0.022 0.000 0.270 50 A C -2.131 175.434 177.584 -0.032 0.000 1.121 50 A CA -1.004 51.017 52.037 -0.026 0.000 0.800 50 A CB 0.362 19.340 19.000 -0.037 0.000 1.052 50 A HN -0.098 nan 8.150 nan 0.000 0.493 51 P HA 0.117 nan 4.420 nan 0.000 0.274 51 P C 0.396 177.669 177.300 -0.046 0.000 1.231 51 P CA -0.372 62.703 63.100 -0.043 0.000 0.790 51 P CB 0.927 32.595 31.700 -0.053 0.000 0.951 52 K N 1.348 121.727 120.400 -0.034 0.000 2.113 52 K HA -0.252 4.055 4.320 -0.022 0.000 0.208 52 K C 1.849 178.426 176.600 -0.039 0.000 1.047 52 K CA 1.964 58.233 56.287 -0.031 0.000 0.928 52 K CB -0.147 32.340 32.500 -0.022 0.000 0.716 52 K HN 0.386 nan 8.250 nan 0.000 0.446 53 E N 0.509 120.682 120.200 -0.046 0.000 2.118 53 E HA -0.207 4.130 4.350 -0.022 0.000 0.195 53 E C 1.823 178.382 176.600 -0.068 0.000 0.992 53 E CA 1.109 57.478 56.400 -0.051 0.000 0.804 53 E CB -0.170 29.497 29.700 -0.055 0.000 0.741 53 E HN 0.309 nan 8.360 nan 0.000 0.458 54 L N 0.053 121.219 121.223 -0.094 0.000 2.072 54 L HA -0.024 4.303 4.340 -0.022 0.000 0.205 54 L C 1.998 178.820 176.870 -0.080 0.000 1.079 54 L CA 1.489 56.254 54.840 -0.126 0.000 0.752 54 L CB -0.367 41.578 42.059 -0.190 0.000 0.906 54 L HN 0.258 nan 8.230 nan 0.000 0.436 55 L N -0.647 120.542 121.223 -0.058 0.000 2.083 55 L HA -0.203 4.123 4.340 -0.022 0.000 0.209 55 L C 2.145 179.002 176.870 -0.021 0.000 1.083 55 L CA 1.146 55.967 54.840 -0.033 0.000 0.752 55 L CB -0.876 41.169 42.059 -0.024 0.000 0.899 55 L HN 0.280 nan 8.230 nan 0.000 0.433 56 D N -0.096 120.289 120.400 -0.025 0.000 2.144 56 D HA -0.170 4.457 4.640 -0.022 0.000 0.199 56 D C 2.327 178.620 176.300 -0.011 0.000 0.984 56 D CA 1.277 55.267 54.000 -0.016 0.000 0.834 56 D CB -0.083 40.706 40.800 -0.019 0.000 0.955 56 D HN 0.302 nan 8.370 nan 0.000 0.465 57 M N -0.158 119.429 119.600 -0.021 0.000 2.159 57 M HA -0.134 4.333 4.480 -0.022 0.000 0.263 57 M C 2.063 178.369 176.300 0.009 0.000 1.063 57 M CA 0.751 56.044 55.300 -0.012 0.000 1.110 57 M CB -0.089 32.492 32.600 -0.032 0.000 1.374 57 M HN 0.037 nan 8.290 nan 0.000 0.411 58 L N 0.638 121.865 121.223 0.006 0.000 2.056 58 L HA -0.053 4.274 4.340 -0.022 0.000 0.207 58 L C 2.487 179.377 176.870 0.034 0.000 1.078 58 L CA 2.146 57.005 54.840 0.032 0.000 0.749 58 L CB -0.949 41.123 42.059 0.022 0.000 0.901 58 L HN 0.187 nan 8.230 nan 0.000 0.433 59 A N -0.461 122.371 122.820 0.019 0.000 1.930 59 A HA -0.229 4.078 4.320 -0.022 0.000 0.217 59 A C 2.537 180.134 177.584 0.020 0.000 1.175 59 A CA 1.692 53.740 52.037 0.019 0.000 0.627 59 A CB -0.619 18.387 19.000 0.010 0.000 0.815 59 A HN 0.506 nan 8.150 nan 0.000 0.443 60 R N -0.409 120.102 120.500 0.017 0.000 2.092 60 R HA -0.063 4.264 4.340 -0.022 0.000 0.231 60 R C 2.273 178.588 176.300 0.026 0.000 1.119 60 R CA 1.364 57.474 56.100 0.017 0.000 0.970 60 R CB -0.391 29.916 30.300 0.013 0.000 0.864 60 R HN 0.434 nan 8.270 nan 0.000 0.440 61 A N 0.932 123.774 122.820 0.037 0.000 1.933 61 A HA -0.193 4.114 4.320 -0.022 0.000 0.218 61 A C 1.830 179.441 177.584 0.045 0.000 1.175 61 A CA 1.702 53.768 52.037 0.049 0.000 0.628 61 A CB -0.419 18.628 19.000 0.078 0.000 0.814 61 A HN 0.509 nan 8.150 nan 0.000 0.444 62 E N -0.721 119.506 120.200 0.044 0.000 2.268 62 E HA -0.132 4.205 4.350 -0.022 0.000 0.195 62 E C 2.088 178.704 176.600 0.026 0.000 0.995 62 E CA 0.854 57.277 56.400 0.038 0.000 0.836 62 E CB -0.086 29.637 29.700 0.038 0.000 0.763 62 E HN 0.546 nan 8.360 nan 0.000 0.491 63 R N 0.969 121.482 120.500 0.022 0.000 2.254 63 R HA 0.039 4.366 4.340 -0.022 0.000 0.195 63 R C 0.126 176.434 176.300 0.014 0.000 0.957 63 R CA 0.053 56.163 56.100 0.016 0.000 1.024 63 R CB 0.174 30.482 30.300 0.013 0.000 0.952 63 R HN 0.230 nan 8.270 nan 0.000 0.484 64 E N 1.758 121.968 120.200 0.017 0.000 2.442 64 E HA 0.001 4.338 4.350 -0.022 0.000 0.262 64 E C -0.417 176.190 176.600 0.011 0.000 1.004 64 E CA 0.519 56.927 56.400 0.014 0.000 0.928 64 E CB 0.592 30.302 29.700 0.017 0.000 0.937 64 E HN 0.008 nan 8.360 nan 0.000 0.446 65 K N 0.000 120.405 120.400 0.008 0.000 2.780 65 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 65 K CA 0.000 56.290 56.287 0.005 0.000 0.838 65 K CB 0.000 32.502 32.500 0.004 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543