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 1wtw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRAGKMV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 V N 1.173 121.065 119.914 -0.036 0.000 2.417 2 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 2 V C -0.116 175.945 176.094 -0.054 0.000 1.024 2 V CA -0.650 61.625 62.300 -0.042 0.000 0.861 2 V CB 2.039 33.833 31.823 -0.048 0.000 0.985 2 V HN 0.284 nan 8.190 nan 0.000 0.436 3 K N 2.987 123.359 120.400 -0.046 0.000 2.130 3 K HA 0.708 5.028 4.320 -0.000 0.000 0.268 3 K C -1.214 175.357 176.600 -0.049 0.000 0.983 3 K CA -0.472 55.787 56.287 -0.047 0.000 0.893 3 K CB 1.783 34.264 32.500 -0.031 0.000 1.066 3 K HN 0.502 nan 8.250 nan 0.000 0.450 4 V N 5.130 125.012 119.914 -0.053 0.000 2.417 4 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 4 V C -0.465 175.709 176.094 0.132 0.000 1.024 4 V CA -0.933 61.354 62.300 -0.021 0.000 0.861 4 V CB 1.499 33.207 31.823 -0.191 0.000 0.985 4 V HN 0.685 nan 8.190 nan 0.000 0.436 5 K N 5.345 125.829 120.400 0.141 0.000 2.138 5 K HA 0.762 5.082 4.320 -0.000 0.000 0.263 5 K C -0.806 175.975 176.600 0.303 0.000 0.965 5 K CA -0.219 56.146 56.287 0.130 0.000 0.868 5 K CB 2.126 34.646 32.500 0.033 0.000 1.083 5 K HN 0.630 nan 8.250 nan 0.000 0.443 6 F N -1.564 118.408 119.950 0.038 0.000 2.741 6 F HA 0.497 5.024 4.527 -0.000 0.000 0.313 6 F C -1.155 174.685 175.800 0.067 0.000 1.153 6 F CA -1.376 56.663 58.000 0.067 0.000 0.931 6 F CB 1.390 40.461 39.000 0.118 0.000 1.335 6 F HN 0.278 nan 8.300 nan 0.000 0.460 7 K N 1.679 122.186 120.400 0.178 0.000 2.507 7 K HA 0.417 4.737 4.320 -0.000 0.000 0.253 7 K C -2.386 174.353 176.600 0.231 0.000 0.969 7 K CA -0.603 55.726 56.287 0.069 0.000 0.908 7 K CB 0.917 33.443 32.500 0.043 0.000 1.127 7 K HN 0.757 nan 8.250 nan 0.000 0.437 8 Y N 3.823 124.166 120.300 0.072 0.000 2.334 8 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 8 Y C -0.701 175.238 175.900 0.065 0.000 0.960 8 Y CA -0.550 57.637 58.100 0.146 0.000 1.164 8 Y CB 1.116 39.760 38.460 0.307 0.000 1.155 8 Y HN 0.655 nan 8.280 nan 0.000 0.478 9 K N 4.341 124.587 120.400 -0.257 0.000 3.898 9 K HA -0.159 4.161 4.320 -0.000 0.000 0.282 9 K C 0.884 177.443 176.600 -0.068 0.000 1.014 9 K CA 1.012 57.190 56.287 -0.182 0.000 0.848 9 K CB -1.325 31.090 32.500 -0.141 0.000 1.469 9 K HN 1.210 nan 8.250 nan 0.000 0.446 10 G N -0.219 108.546 108.800 -0.059 0.000 2.826 10 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.235 10 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.235 10 G C 0.367 175.251 174.900 -0.027 0.000 1.159 10 G CA 0.867 45.946 45.100 -0.035 0.000 0.756 10 G HN 0.666 nan 8.290 nan 0.000 0.525 11 E N 1.125 121.311 120.200 -0.022 0.000 2.392 11 E HA 0.354 4.704 4.350 -0.000 0.000 0.259 11 E C -0.148 176.411 176.600 -0.068 0.000 1.108 11 E CA -0.367 56.013 56.400 -0.033 0.000 0.916 11 E CB 0.308 29.997 29.700 -0.017 0.000 0.989 11 E HN 0.310 nan 8.360 nan 0.000 0.432 12 E N 2.300 122.442 120.200 -0.096 0.000 2.231 12 E HA 0.319 4.669 4.350 -0.000 0.000 0.277 12 E C -0.875 175.572 176.600 -0.254 0.000 0.999 12 E CA -0.236 56.069 56.400 -0.157 0.000 0.827 12 E CB 1.590 31.226 29.700 -0.107 0.000 1.101 12 E HN 0.369 nan 8.360 nan 0.000 0.393 13 K N 1.631 121.742 120.400 -0.482 0.000 2.536 13 K HA 0.506 4.826 4.320 -0.000 0.000 0.269 13 K C -0.863 175.383 176.600 -0.591 0.000 0.965 13 K CA -0.770 55.161 56.287 -0.594 0.000 0.860 13 K CB 2.108 34.099 32.500 -0.848 0.000 1.423 13 K HN 0.270 nan 8.250 nan 0.000 0.438 14 E N 0.803 120.825 120.200 -0.298 0.000 2.292 14 E HA 0.520 4.869 4.350 -0.000 0.000 0.272 14 E C -1.797 174.779 176.600 -0.041 0.000 0.881 14 E CA -1.028 55.307 56.400 -0.108 0.000 0.754 14 E CB 3.037 32.694 29.700 -0.073 0.000 1.201 14 E HN 0.176 nan 8.360 nan 0.000 0.425 15 V N 1.892 121.809 119.914 0.005 0.000 2.760 15 V HA 0.281 4.401 4.120 -0.000 0.000 0.309 15 V C -1.509 174.530 176.094 -0.092 0.000 1.077 15 V CA -0.683 61.572 62.300 -0.076 0.000 0.910 15 V CB 2.227 33.894 31.823 -0.259 0.000 1.008 15 V HN 0.803 nan 8.190 nan 0.000 0.424 16 D N 3.168 123.531 120.400 -0.062 0.000 2.390 16 D HA 0.233 4.872 4.640 -0.000 0.000 0.249 16 D C 1.570 177.814 176.300 -0.093 0.000 1.144 16 D CA 0.712 54.675 54.000 -0.063 0.000 0.880 16 D CB 1.785 42.567 40.800 -0.031 0.000 1.182 16 D HN 0.850 nan 8.370 nan 0.000 0.451 17 T N -0.052 114.431 114.554 -0.117 0.000 2.822 17 T HA -0.265 4.085 4.350 -0.000 0.000 0.270 17 T C 1.857 176.505 174.700 -0.088 0.000 1.064 17 T CA 1.361 63.374 62.100 -0.144 0.000 1.131 17 T CB -0.552 68.239 68.868 -0.128 0.000 0.858 17 T HN 0.382 nan 8.240 nan 0.000 0.483 18 S N 1.572 117.241 115.700 -0.051 0.000 2.469 18 S HA -0.001 4.469 4.470 -0.000 0.000 0.238 18 S C 1.711 176.310 174.600 -0.002 0.000 0.998 18 S CA 0.409 58.595 58.200 -0.023 0.000 0.957 18 S CB -0.394 62.797 63.200 -0.014 0.000 0.764 18 S HN 0.626 nan 8.310 nan 0.000 0.514 19 K N 0.317 120.721 120.400 0.007 0.000 2.358 19 K HA 0.363 4.682 4.320 -0.000 0.000 0.197 19 K C -0.159 176.496 176.600 0.093 0.000 1.025 19 K CA -0.127 56.197 56.287 0.061 0.000 1.104 19 K CB 0.183 32.748 32.500 0.108 0.000 0.855 19 K HN 0.427 nan 8.250 nan 0.000 0.531 20 I N 2.179 122.763 120.570 0.024 0.000 2.452 20 I HA -0.036 4.134 4.170 -0.000 0.000 0.287 20 I C 1.154 177.306 176.117 0.058 0.000 1.079 20 I CA 0.227 61.546 61.300 0.031 0.000 1.387 20 I CB 0.873 38.791 38.000 -0.137 0.000 1.404 20 I HN 0.046 nan 8.210 nan 0.000 0.522 21 K N 4.926 125.389 120.400 0.105 0.000 2.211 21 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 21 K C 0.465 177.135 176.600 0.116 0.000 1.052 21 K CA 0.664 57.005 56.287 0.090 0.000 0.973 21 K CB 0.323 32.871 32.500 0.080 0.000 0.766 21 K HN 0.417 nan 8.250 nan 0.000 0.466 22 K N 0.638 121.148 120.400 0.182 0.000 2.546 22 K HA 0.315 4.634 4.320 -0.000 0.000 0.264 22 K C -1.886 174.913 176.600 0.332 0.000 0.937 22 K CA -0.583 55.857 56.287 0.256 0.000 0.833 22 K CB 2.295 34.978 32.500 0.304 0.000 1.378 22 K HN -0.217 nan 8.250 nan 0.000 0.432 23 V N 2.499 122.611 119.914 0.330 0.000 2.841 23 V HA 0.751 4.871 4.120 -0.000 0.000 0.310 23 V C -1.381 174.942 176.094 0.382 0.000 1.090 23 V CA -0.694 61.740 62.300 0.223 0.000 0.930 23 V CB 1.299 33.171 31.823 0.082 0.000 1.014 23 V HN 0.978 nan 8.190 nan 0.000 0.425 24 W N 2.270 123.604 121.300 0.057 0.000 3.005 24 W HA 0.815 5.475 4.660 -0.000 0.000 0.343 24 W C -1.305 175.230 176.519 0.028 0.000 1.243 24 W CA -1.015 56.348 57.345 0.030 0.000 1.186 24 W CB 1.438 30.907 29.460 0.016 0.000 1.453 24 W HN 0.653 nan 8.180 nan 0.000 0.575 25 R N 1.722 122.362 120.500 0.233 0.000 2.664 25 R HA 0.840 5.180 4.340 -0.000 0.000 0.286 25 R C -1.367 175.054 176.300 0.202 0.000 0.967 25 R CA -0.682 55.480 56.100 0.104 0.000 0.933 25 R CB 1.815 32.164 30.300 0.082 0.000 1.146 25 R HN 0.948 nan 8.270 nan 0.000 0.468 26 A N 2.929 125.817 122.820 0.113 0.000 2.569 26 A HA 0.565 4.885 4.320 -0.000 0.000 0.282 26 A C 0.344 177.966 177.584 0.063 0.000 1.165 26 A CA 0.036 52.147 52.037 0.123 0.000 0.747 26 A CB 0.895 19.984 19.000 0.148 0.000 1.215 26 A HN 1.109 nan 8.150 nan 0.000 0.431 27 G N 2.562 111.395 108.800 0.055 0.000 2.596 27 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.304 27 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.304 27 G C 0.658 175.574 174.900 0.027 0.000 1.189 27 G CA 0.871 45.992 45.100 0.036 0.000 0.986 27 G HN 0.912 nan 8.290 nan 0.000 0.548 28 K N 0.255 120.665 120.400 0.018 0.000 2.397 28 K HA 0.395 4.714 4.320 -0.000 0.000 0.202 28 K C 0.882 177.483 176.600 0.000 0.000 1.022 28 K CA -0.038 56.255 56.287 0.011 0.000 1.141 28 K CB 0.604 33.111 32.500 0.011 0.000 0.857 28 K HN 0.472 nan 8.250 nan 0.000 0.514 29 M N 1.882 121.477 119.600 -0.008 0.000 2.180 29 M HA 0.194 4.674 4.480 -0.000 0.000 0.350 29 M C -1.055 175.194 176.300 -0.084 0.000 1.125 29 M CA -0.611 54.666 55.300 -0.037 0.000 1.031 29 M CB 1.131 33.708 32.600 -0.037 0.000 1.623 29 M HN -0.243 nan 8.290 nan 0.000 0.451 30 V N 4.417 124.274 119.914 -0.095 0.000 2.364 30 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 30 V C 0.076 176.000 176.094 -0.283 0.000 1.036 30 V CA -0.327 61.890 62.300 -0.138 0.000 0.880 30 V CB 0.976 32.774 31.823 -0.041 0.000 0.991 30 V HN 0.933 nan 8.190 nan 0.000 0.460 31 S N 4.965 120.286 115.700 -0.631 0.000 2.593 31 S HA 0.952 5.422 4.470 -0.000 0.000 0.297 31 S C -0.845 172.975 174.600 -1.301 0.000 1.112 31 S CA -0.462 57.064 58.200 -1.123 0.000 1.043 31 S CB 0.992 63.355 63.200 -1.394 0.000 1.054 31 S HN 0.657 nan 8.310 nan 0.000 0.516 32 F N -0.518 118.816 119.950 -1.027 0.000 2.770 32 F HA 0.654 5.181 4.527 -0.001 0.000 0.313 32 F C -0.625 175.028 175.800 -0.245 0.000 1.154 32 F CA -1.007 56.625 58.000 -0.614 0.000 0.923 32 F CB 0.842 39.630 39.000 -0.353 0.000 1.301 32 F HN 0.510 nan 8.300 nan 0.000 0.449 33 T N -0.450 114.276 114.554 0.287 0.000 2.912 33 T HA 0.840 5.190 4.350 -0.000 0.000 0.288 33 T C -1.299 173.601 174.700 0.333 0.000 1.030 33 T CA -0.607 61.627 62.100 0.223 0.000 1.020 33 T CB 2.112 71.072 68.868 0.153 0.000 1.056 33 T HN 1.214 nan 8.240 nan 0.000 0.480 34 Y N -1.096 119.275 120.300 0.117 0.000 2.677 34 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 34 Y C -0.918 175.016 175.900 0.057 0.000 1.154 34 Y CA -1.848 56.297 58.100 0.076 0.000 1.070 34 Y CB 0.472 38.973 38.460 0.069 0.000 1.294 34 Y HN 0.605 nan 8.280 nan 0.000 0.475 35 D N 1.292 121.752 120.400 0.100 0.000 2.374 35 D HA 0.096 4.736 4.640 -0.000 0.000 0.240 35 D C -1.131 175.198 176.300 0.050 0.000 1.229 35 D CA 0.136 54.146 54.000 0.017 0.000 0.895 35 D CB 0.131 40.965 40.800 0.057 0.000 1.046 35 D HN 0.597 nan 8.370 nan 0.000 0.498 36 D N 3.390 123.718 120.400 -0.121 0.000 2.494 36 D HA 0.069 4.708 4.640 -0.000 0.000 0.217 36 D C 0.035 176.347 176.300 0.020 0.000 1.153 36 D CA -0.354 53.634 54.000 -0.020 0.000 0.954 36 D CB -0.629 40.068 40.800 -0.171 0.000 1.034 36 D HN 0.517 nan 8.370 nan 0.000 0.518 37 N N 3.079 121.816 118.700 0.062 0.000 2.696 37 N HA -0.283 4.457 4.740 -0.000 0.000 0.271 37 N C 1.055 176.577 175.510 0.020 0.000 0.997 37 N CA 1.624 54.700 53.050 0.044 0.000 0.801 37 N CB -0.844 37.673 38.487 0.049 0.000 0.913 37 N HN 0.653 nan 8.380 nan 0.000 0.557 38 G N -0.196 108.611 108.800 0.011 0.000 2.299 38 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.237 38 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.237 38 G C 0.110 175.002 174.900 -0.014 0.000 1.027 38 G CA 0.769 45.870 45.100 0.001 0.000 0.619 38 G HN 0.943 nan 8.290 nan 0.000 0.513 39 K N -0.225 120.158 120.400 -0.029 0.000 2.316 39 K HA 0.755 5.075 4.320 -0.000 0.000 0.234 39 K C -0.792 175.745 176.600 -0.104 0.000 1.054 39 K CA -0.570 55.688 56.287 -0.048 0.000 0.879 39 K CB 1.166 33.646 32.500 -0.033 0.000 1.252 39 K HN -0.027 nan 8.250 nan 0.000 0.471 40 T N 1.048 115.536 114.554 -0.111 0.000 2.723 40 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 40 T C -0.016 174.513 174.700 -0.285 0.000 0.925 40 T CA -0.470 61.523 62.100 -0.178 0.000 1.030 40 T CB 0.568 69.377 68.868 -0.098 0.000 0.905 40 T HN 0.644 nan 8.240 nan 0.000 0.502 41 G N 3.247 111.666 108.800 -0.634 0.000 2.412 41 G HA2 0.639 4.599 3.960 -0.000 0.000 0.318 41 G HA3 0.639 4.599 3.960 -0.000 0.000 0.318 41 G C -0.531 173.985 174.900 -0.640 0.000 1.146 41 G CA -0.803 43.794 45.100 -0.839 0.000 0.882 41 G HN 0.586 nan 8.290 nan 0.000 0.501 42 R N -0.356 119.946 120.500 -0.329 0.000 2.740 42 R HA 0.733 5.073 4.340 -0.000 0.000 0.282 42 R C -0.122 175.704 176.300 -0.789 0.000 0.969 42 R CA -0.512 55.327 56.100 -0.435 0.000 0.918 42 R CB 2.522 32.554 30.300 -0.445 0.000 1.175 42 R HN 0.798 nan 8.270 nan 0.000 0.464 43 G N -0.023 108.106 108.800 -1.117 0.000 2.623 43 G HA2 0.716 4.676 3.960 -0.000 0.000 0.290 43 G HA3 0.716 4.676 3.960 -0.000 0.000 0.290 43 G C -1.943 171.906 174.900 -1.751 0.000 1.437 43 G CA -0.381 43.828 45.100 -1.486 0.000 0.798 43 G HN 0.682 nan 8.290 nan 0.000 0.488 44 A N -1.050 121.195 122.820 -0.959 0.000 2.604 44 A HA 0.968 5.288 4.320 -0.000 0.000 0.295 44 A C -0.730 176.782 177.584 -0.120 0.000 1.067 44 A CA -0.047 51.651 52.037 -0.566 0.000 0.683 44 A CB 1.539 20.334 19.000 -0.341 0.000 1.281 44 A HN 2.328 nan 8.150 nan 0.000 0.407 45 V N -1.284 118.618 119.914 -0.021 0.000 3.159 45 V HA 0.905 5.025 4.120 -0.000 0.000 0.308 45 V C 0.160 176.269 176.094 0.025 0.000 1.190 45 V CA -0.241 62.098 62.300 0.065 0.000 1.037 45 V CB 1.228 33.128 31.823 0.129 0.000 1.060 45 V HN 1.698 nan 8.190 nan 0.000 0.437 46 S N 0.393 116.112 115.700 0.032 0.000 2.572 46 S HA 0.150 4.620 4.470 -0.000 0.000 0.279 46 S C 1.184 175.793 174.600 0.015 0.000 1.341 46 S CA 0.556 58.766 58.200 0.017 0.000 1.043 46 S CB 0.762 63.974 63.200 0.020 0.000 0.887 46 S HN 1.130 nan 8.310 nan 0.000 0.516 47 E N 2.859 123.062 120.200 0.006 0.000 2.265 47 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 47 E C 1.099 177.703 176.600 0.007 0.000 0.996 47 E CA 0.751 57.154 56.400 0.004 0.000 0.832 47 E CB -0.067 29.635 29.700 0.003 0.000 0.756 47 E HN 0.450 nan 8.360 nan 0.000 0.491 48 K N 0.948 121.354 120.400 0.010 0.000 2.283 48 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 48 K C 0.789 177.396 176.600 0.012 0.000 1.048 48 K CA 0.899 57.191 56.287 0.010 0.000 0.948 48 K CB 0.063 32.569 32.500 0.011 0.000 0.742 48 K HN 0.296 nan 8.250 nan 0.000 0.458 49 D N 0.088 120.499 120.400 0.018 0.000 2.440 49 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 49 D C -0.225 176.088 176.300 0.022 0.000 1.150 49 D CA -0.008 54.006 54.000 0.024 0.000 0.832 49 D CB 0.526 41.349 40.800 0.038 0.000 0.992 49 D HN -0.036 nan 8.370 nan 0.000 0.502 50 A N 2.868 125.695 122.820 0.012 0.000 2.354 50 A HA 0.399 4.719 4.320 -0.000 0.000 0.281 50 A C -2.107 175.467 177.584 -0.016 0.000 1.174 50 A CA -1.035 51.000 52.037 -0.002 0.000 0.828 50 A CB 0.223 19.218 19.000 -0.008 0.000 1.099 50 A HN -0.095 nan 8.150 nan 0.000 0.516 51 P HA -0.020 nan 4.420 nan 0.000 0.266 51 P C 0.626 177.905 177.300 -0.034 0.000 1.195 51 P CA -0.135 62.946 63.100 -0.032 0.000 0.768 51 P CB 0.756 32.428 31.700 -0.046 0.000 0.838 52 K N 2.386 122.770 120.400 -0.026 0.000 2.107 52 K HA -0.284 4.035 4.320 -0.000 0.000 0.211 52 K C 1.832 178.414 176.600 -0.030 0.000 1.049 52 K CA 2.347 58.620 56.287 -0.023 0.000 0.927 52 K CB -0.209 32.280 32.500 -0.017 0.000 0.714 52 K HN 0.436 nan 8.250 nan 0.000 0.452 53 E N 0.641 120.819 120.200 -0.038 0.000 2.118 53 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 53 E C 1.930 178.493 176.600 -0.061 0.000 0.992 53 E CA 1.334 57.707 56.400 -0.045 0.000 0.804 53 E CB -0.292 29.378 29.700 -0.050 0.000 0.741 53 E HN 0.370 nan 8.360 nan 0.000 0.458 54 L N 0.177 121.352 121.223 -0.080 0.000 2.093 54 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 54 L C 2.061 178.893 176.870 -0.064 0.000 1.085 54 L CA 1.458 56.234 54.840 -0.106 0.000 0.755 54 L CB -0.304 41.661 42.059 -0.156 0.000 0.904 54 L HN 0.288 nan 8.230 nan 0.000 0.435 55 L N -0.734 120.463 121.223 -0.042 0.000 2.191 55 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 55 L C 2.000 178.861 176.870 -0.015 0.000 1.103 55 L CA 0.963 55.790 54.840 -0.023 0.000 0.769 55 L CB -0.777 41.273 42.059 -0.015 0.000 0.908 55 L HN 0.287 nan 8.230 nan 0.000 0.438 56 D N -0.214 120.174 120.400 -0.020 0.000 2.183 56 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 56 D C 2.313 178.608 176.300 -0.010 0.000 0.969 56 D CA 1.136 55.129 54.000 -0.013 0.000 0.842 56 D CB 0.054 40.845 40.800 -0.016 0.000 0.957 56 D HN 0.302 nan 8.370 nan 0.000 0.484 57 M N -0.069 119.519 119.600 -0.020 0.000 2.229 57 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 57 M C 2.049 178.354 176.300 0.009 0.000 1.063 57 M CA 0.631 55.924 55.300 -0.012 0.000 1.114 57 M CB 0.027 32.606 32.600 -0.035 0.000 1.387 57 M HN 0.008 nan 8.290 nan 0.000 0.420 58 L N 0.608 121.835 121.223 0.007 0.000 2.027 58 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 58 L C 2.518 179.409 176.870 0.036 0.000 1.074 58 L CA 2.110 56.968 54.840 0.030 0.000 0.745 58 L CB -0.866 41.203 42.059 0.017 0.000 0.898 58 L HN 0.185 nan 8.230 nan 0.000 0.433 59 A N -0.117 122.716 122.820 0.021 0.000 1.908 59 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 59 A C 2.569 180.167 177.584 0.024 0.000 1.181 59 A CA 1.985 54.035 52.037 0.021 0.000 0.627 59 A CB -0.788 18.220 19.000 0.012 0.000 0.818 59 A HN 0.568 nan 8.150 nan 0.000 0.445 60 R N -0.376 120.136 120.500 0.021 0.000 2.096 60 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 60 R C 2.204 178.523 176.300 0.032 0.000 1.127 60 R CA 1.429 57.541 56.100 0.022 0.000 0.968 60 R CB -0.383 29.927 30.300 0.016 0.000 0.861 60 R HN 0.434 nan 8.270 nan 0.000 0.440 61 A N 1.042 123.890 122.820 0.047 0.000 1.929 61 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 61 A C 1.796 179.416 177.584 0.060 0.000 1.176 61 A CA 1.243 53.319 52.037 0.065 0.000 0.628 61 A CB -0.284 18.779 19.000 0.105 0.000 0.816 61 A HN 0.480 nan 8.150 nan 0.000 0.444 62 E N -0.972 119.263 120.200 0.058 0.000 2.338 62 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 62 E C 2.069 178.689 176.600 0.034 0.000 1.007 62 E CA 0.690 57.120 56.400 0.051 0.000 0.849 62 E CB -0.047 29.683 29.700 0.050 0.000 0.774 62 E HN 0.548 nan 8.360 nan 0.000 0.506 63 R N 1.189 121.706 120.500 0.029 0.000 2.200 63 R HA -0.028 4.311 4.340 -0.000 0.000 0.208 63 R C 0.440 176.751 176.300 0.018 0.000 1.033 63 R CA 0.128 56.240 56.100 0.021 0.000 1.000 63 R CB 0.245 30.555 30.300 0.018 0.000 0.906 63 R HN -0.110 nan 8.270 nan 0.000 0.462 64 E N 0.750 120.963 120.200 0.022 0.000 2.534 64 E HA -0.128 4.222 4.350 -0.000 0.000 0.264 64 E C 0.093 176.700 176.600 0.012 0.000 0.981 64 E CA 0.952 57.362 56.400 0.018 0.000 0.948 64 E CB 0.637 30.350 29.700 0.022 0.000 0.934 64 E HN 0.067 nan 8.360 nan 0.000 0.459 65 K N 2.813 123.217 120.400 0.008 0.000 2.504 65 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 65 K C 0.086 176.686 176.600 0.001 0.000 1.350 65 K CA -0.150 56.140 56.287 0.004 0.000 0.953 65 K CB 0.043 32.545 32.500 0.004 0.000 1.243 65 K HN 0.408 nan 8.250 nan 0.000 0.534 66 K N 0.000 120.401 120.400 0.001 0.000 2.780 66 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 66 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 66 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543