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 1c8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATVKFKYKG EEKQVDISKI KKVWRVGKMI SFTYDEGGGK TGRGAVSEKD DATA SEQUENCE APKELLQMLA KQKK 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 A N 0.885 123.681 122.820 -0.041 0.000 2.280 2 A HA 0.303 nan 4.320 nan 0.000 0.268 2 A C -1.693 175.857 177.584 -0.055 0.000 1.111 2 A CA 0.188 52.199 52.037 -0.043 0.000 0.814 2 A CB 0.871 19.845 19.000 -0.043 0.000 1.093 2 A HN -0.290 8.113 8.150 -0.043 -0.279 0.498 3 T N -5.793 108.730 114.554 -0.051 0.000 2.950 3 T HA 0.677 nan 4.350 nan 0.000 0.288 3 T C -1.228 173.435 174.700 -0.060 0.000 1.035 3 T CA -2.063 60.003 62.100 -0.057 0.000 1.028 3 T CB 2.596 71.441 68.868 -0.038 0.000 1.109 3 T HN -0.331 7.884 8.240 -0.041 0.000 0.514 4 V N 1.382 121.260 119.914 -0.061 0.000 2.604 4 V HA 0.504 nan 4.120 nan 0.000 0.305 4 V C -2.303 173.872 176.094 0.135 0.000 1.043 4 V CA -2.010 60.277 62.300 -0.022 0.000 0.888 4 V CB 3.418 35.131 31.823 -0.183 0.000 0.995 4 V HN 0.801 8.951 8.190 -0.068 0.000 0.429 5 K N 7.400 127.895 120.400 0.158 0.000 2.207 5 K HA 0.865 nan 4.320 nan 0.000 0.255 5 K C -1.140 175.648 176.600 0.314 0.000 0.941 5 K CA -0.999 55.378 56.287 0.150 0.000 0.825 5 K CB 1.931 34.451 32.500 0.034 0.000 1.119 5 K HN 0.232 8.547 8.250 0.108 0.000 0.430 6 F N -1.578 118.405 119.950 0.056 0.000 2.713 6 F HA 0.518 nan 4.527 nan 0.000 0.311 6 F C -2.583 173.272 175.800 0.092 0.000 1.141 6 F CA -1.998 56.058 58.000 0.094 0.000 0.939 6 F CB 3.414 42.516 39.000 0.170 0.000 1.325 6 F HN 0.936 8.945 8.300 -0.314 0.103 0.453 7 K N -0.458 120.056 120.400 0.189 0.000 2.274 7 K HA 0.577 nan 4.320 nan 0.000 0.262 7 K C -1.861 174.871 176.600 0.220 0.000 0.961 7 K CA -1.142 55.188 56.287 0.073 0.000 0.833 7 K CB 1.848 34.374 32.500 0.043 0.000 1.102 7 K HN 0.301 8.722 8.250 0.286 0.000 0.436 8 Y N 6.630 126.945 120.300 0.025 0.000 2.457 8 Y HA 0.082 nan 4.550 nan 0.000 0.343 8 Y C -1.432 174.500 175.900 0.054 0.000 0.994 8 Y CA 0.162 58.326 58.100 0.106 0.000 1.031 8 Y CB 3.292 41.908 38.460 0.261 0.000 1.246 8 Y HN 0.747 9.085 8.280 0.098 0.000 0.449 9 K N 4.198 124.396 120.400 -0.336 0.000 3.602 9 K HA -0.363 nan 4.320 nan 0.000 0.274 9 K C -0.641 175.928 176.600 -0.052 0.000 0.864 9 K CA -0.056 56.120 56.287 -0.184 0.000 0.682 9 K CB -2.048 30.402 32.500 -0.083 0.000 1.576 9 K HN 0.561 8.287 8.250 -0.874 0.000 0.447 10 G N -1.134 107.635 108.800 -0.053 0.000 3.277 10 G HA2 -0.288 nan 3.960 nan 0.000 0.684 10 G HA3 -0.288 nan 3.960 nan 0.000 0.684 10 G C -1.843 173.052 174.900 -0.007 0.000 0.923 10 G CA -0.581 44.504 45.100 -0.024 0.000 0.779 10 G HN -0.408 7.833 8.290 -0.082 0.000 0.508 11 E N 0.318 120.509 120.200 -0.014 0.000 8.364 11 E HA -0.285 nan 4.350 nan 0.000 0.471 11 E C -2.119 174.451 176.600 -0.051 0.000 1.001 11 E CA 0.085 56.470 56.400 -0.025 0.000 1.790 11 E CB 1.043 30.730 29.700 -0.021 0.000 0.993 11 E HN -0.156 8.194 8.360 -0.016 0.000 0.262 12 E N 1.784 121.937 120.200 -0.079 0.000 2.313 12 E HA 0.269 nan 4.350 nan 0.000 0.276 12 E C -0.743 175.716 176.600 -0.236 0.000 1.031 12 E CA 0.144 56.458 56.400 -0.145 0.000 0.857 12 E CB 0.802 30.443 29.700 -0.098 0.000 1.040 12 E HN 0.162 8.486 8.360 -0.059 0.000 0.408 13 K N 4.414 124.524 120.400 -0.483 0.000 2.328 13 K HA 0.411 nan 4.320 nan 0.000 0.246 13 K C -1.727 174.560 176.600 -0.522 0.000 0.955 13 K CA -1.811 54.118 56.287 -0.597 0.000 0.817 13 K CB 3.213 35.103 32.500 -1.017 0.000 1.208 13 K HN 1.029 8.803 8.250 -0.597 0.118 0.432 14 Q N 1.150 120.787 119.800 -0.271 0.000 2.292 14 Q HA 0.551 nan 4.340 nan 0.000 0.270 14 Q C -1.389 174.570 176.000 -0.068 0.000 1.024 14 Q CA -0.987 54.746 55.803 -0.116 0.000 0.768 14 Q CB 2.000 30.694 28.738 -0.074 0.000 1.250 14 Q HN 0.198 8.339 8.270 -0.216 0.000 0.447 15 V N 6.858 126.764 119.914 -0.014 0.000 2.555 15 V HA 0.285 nan 4.120 nan 0.000 0.302 15 V C -1.469 174.571 176.094 -0.090 0.000 1.038 15 V CA -1.625 60.621 62.300 -0.091 0.000 0.887 15 V CB 3.272 34.941 31.823 -0.257 0.000 0.991 15 V HN 0.834 9.063 8.190 0.065 0.000 0.434 16 D N 4.368 124.727 120.400 -0.067 0.000 2.425 16 D HA 0.071 nan 4.640 nan 0.000 0.247 16 D C 1.477 177.722 176.300 -0.092 0.000 1.147 16 D CA 1.123 55.087 54.000 -0.061 0.000 0.879 16 D CB 0.967 41.748 40.800 -0.031 0.000 1.179 16 D HN 0.226 8.568 8.370 -0.047 0.000 0.456 17 I N 5.400 125.905 120.570 -0.108 0.000 2.614 17 I HA -0.453 nan 4.170 nan 0.000 0.258 17 I C 1.712 177.774 176.117 -0.091 0.000 1.189 17 I CA 2.758 63.971 61.300 -0.144 0.000 1.462 17 I CB -0.296 37.616 38.000 -0.147 0.000 1.092 17 I HN 0.902 8.952 8.210 -0.092 0.104 0.442 18 S N 1.777 117.445 115.700 -0.054 0.000 2.440 18 S HA -0.246 nan 4.470 nan 0.000 0.238 18 S C 1.157 175.753 174.600 -0.006 0.000 1.010 18 S CA 2.884 61.068 58.200 -0.027 0.000 0.972 18 S CB -0.191 63.000 63.200 -0.015 0.000 0.774 18 S HN -0.017 8.593 8.310 -0.052 -0.332 0.501 19 K N -0.844 119.558 120.400 0.003 0.000 2.418 19 K HA 0.035 nan 4.320 nan 0.000 0.195 19 K C -0.717 175.934 176.600 0.086 0.000 1.035 19 K CA -0.795 55.528 56.287 0.060 0.000 1.003 19 K CB 0.266 32.833 32.500 0.112 0.000 0.793 19 K HN -0.379 7.718 8.250 -0.019 0.141 0.494 20 I N 0.575 121.153 120.570 0.014 0.000 2.618 20 I HA -0.217 nan 4.170 nan 0.000 0.284 20 I C 0.179 176.333 176.117 0.061 0.000 1.146 20 I CA 0.395 61.707 61.300 0.020 0.000 1.425 20 I CB -0.992 36.926 38.000 -0.137 0.000 1.383 20 I HN -0.570 7.446 8.210 -0.041 0.170 0.562 21 K N 9.346 129.814 120.400 0.114 0.000 2.190 21 K HA -0.007 nan 4.320 nan 0.000 0.202 21 K C -0.700 175.967 176.600 0.112 0.000 1.045 21 K CA 0.634 56.979 56.287 0.097 0.000 0.976 21 K CB 1.677 34.233 32.500 0.094 0.000 0.849 21 K HN 0.745 8.967 8.250 0.166 0.128 0.468 22 K N -1.508 118.998 120.400 0.176 0.000 2.498 22 K HA 0.281 nan 4.320 nan 0.000 0.254 22 K C -2.775 174.008 176.600 0.304 0.000 0.933 22 K CA -0.863 55.569 56.287 0.241 0.000 0.806 22 K CB 4.381 37.057 32.500 0.294 0.000 1.301 22 K HN -0.718 7.654 8.250 0.202 0.000 0.432 23 V N 4.396 124.479 119.914 0.282 0.000 2.925 23 V HA 0.769 nan 4.120 nan 0.000 0.311 23 V C -2.358 173.938 176.094 0.335 0.000 1.104 23 V CA -2.351 60.066 62.300 0.195 0.000 0.954 23 V CB 3.085 34.944 31.823 0.059 0.000 1.022 23 V HN -0.006 8.657 8.190 0.242 -0.328 0.427 24 W N 4.703 126.044 121.300 0.068 0.000 3.075 24 W HA 0.541 nan 4.660 nan 0.000 0.334 24 W C -2.917 173.626 176.519 0.040 0.000 1.243 24 W CA -1.962 55.407 57.345 0.040 0.000 1.170 24 W CB 2.415 31.890 29.460 0.026 0.000 1.452 24 W HN 1.024 9.007 8.180 -0.328 0.000 0.572 25 R N 0.360 120.995 120.500 0.224 0.000 2.460 25 R HA 0.591 nan 4.340 nan 0.000 0.303 25 R C -0.913 175.492 176.300 0.174 0.000 0.968 25 R CA -1.061 55.100 56.100 0.103 0.000 0.889 25 R CB 1.774 32.122 30.300 0.080 0.000 1.123 25 R HN 0.094 8.545 8.270 0.302 0.000 0.455 26 V N 8.240 128.214 119.914 0.099 0.000 2.276 26 V HA 0.313 nan 4.120 nan 0.000 0.268 26 V C -0.109 176.021 176.094 0.059 0.000 1.032 26 V CA -1.222 61.146 62.300 0.114 0.000 0.810 26 V CB -0.967 30.933 31.823 0.130 0.000 1.060 26 V HN 0.793 8.996 8.190 0.022 0.000 0.446 27 G N 7.662 116.495 108.800 0.055 0.000 2.634 27 G HA2 -0.501 nan 3.960 nan 0.000 0.318 27 G HA3 -0.501 nan 3.960 nan 0.000 0.318 27 G C 0.222 175.137 174.900 0.026 0.000 1.207 27 G CA 1.972 47.094 45.100 0.036 0.000 0.987 27 G HN 0.158 8.488 8.290 0.067 0.000 0.547 28 K N 3.800 124.211 120.400 0.018 0.000 2.444 28 K HA 0.096 nan 4.320 nan 0.000 0.193 28 K C -0.649 175.953 176.600 0.004 0.000 1.024 28 K CA -0.448 55.846 56.287 0.011 0.000 1.077 28 K CB 0.422 32.929 32.500 0.011 0.000 0.833 28 K HN 0.082 8.343 8.250 0.018 0.000 0.517 29 M N 1.064 120.663 119.600 -0.002 0.000 2.188 29 M HA 0.239 nan 4.480 nan 0.000 0.357 29 M C -1.937 174.327 176.300 -0.060 0.000 1.204 29 M CA 0.336 55.619 55.300 -0.027 0.000 1.095 29 M CB 1.887 34.468 32.600 -0.032 0.000 1.604 29 M HN -0.160 7.983 8.290 0.008 0.152 0.464 30 I N 6.806 127.333 120.570 -0.072 0.000 2.330 30 I HA 0.544 nan 4.170 nan 0.000 0.286 30 I C -1.612 174.380 176.117 -0.207 0.000 1.025 30 I CA -2.497 58.743 61.300 -0.101 0.000 1.197 30 I CB -1.657 36.334 38.000 -0.015 0.000 1.358 30 I HN 1.004 9.188 8.210 -0.043 0.000 0.467 31 S N 7.395 122.769 115.700 -0.543 0.000 2.549 31 S HA 0.810 nan 4.470 nan 0.000 0.297 31 S C -1.992 171.901 174.600 -1.178 0.000 1.115 31 S CA -1.582 56.012 58.200 -1.009 0.000 1.059 31 S CB 2.037 64.434 63.200 -1.338 0.000 1.046 31 S HN 0.363 8.317 8.310 -0.593 0.000 0.506 32 F N 0.256 119.652 119.950 -0.923 0.000 2.741 32 F HA 0.887 nan 4.527 nan 0.000 0.313 32 F C -2.295 173.369 175.800 -0.228 0.000 1.153 32 F CA -1.889 55.779 58.000 -0.553 0.000 0.931 32 F CB 3.098 41.901 39.000 -0.329 0.000 1.335 32 F HN 0.572 8.023 8.300 -1.416 0.000 0.460 33 T N -4.258 110.458 114.554 0.270 0.000 2.942 33 T HA 0.922 nan 4.350 nan 0.000 0.289 33 T C -1.707 173.186 174.700 0.322 0.000 1.044 33 T CA -2.536 59.696 62.100 0.220 0.000 1.023 33 T CB 2.444 71.406 68.868 0.158 0.000 1.123 33 T HN 0.481 8.920 8.240 0.331 0.000 0.512 34 Y N -3.591 116.770 120.300 0.101 0.000 2.571 34 Y HA 0.603 nan 4.550 nan 0.000 0.341 34 Y C -2.575 173.357 175.900 0.053 0.000 1.076 34 Y CA -2.288 55.856 58.100 0.073 0.000 1.029 34 Y CB 2.398 40.907 38.460 0.081 0.000 1.308 34 Y HN 0.564 8.722 8.280 -0.203 0.000 0.461 35 D N 2.499 122.996 120.400 0.162 0.000 2.308 35 D HA 0.198 nan 4.640 nan 0.000 0.251 35 D C -0.501 175.872 176.300 0.122 0.000 1.127 35 D CA 0.279 54.320 54.000 0.069 0.000 0.876 35 D CB 0.562 41.407 40.800 0.075 0.000 1.176 35 D HN 0.158 8.659 8.370 0.217 0.000 0.446 36 E N 2.458 122.674 120.200 0.028 0.000 2.396 36 E HA 0.306 nan 4.350 nan 0.000 0.251 36 E C 0.656 177.282 176.600 0.044 0.000 0.949 36 E CA -1.791 54.652 56.400 0.072 0.000 0.834 36 E CB 2.220 31.939 29.700 0.032 0.000 1.309 36 E HN 0.344 8.679 8.360 -0.042 0.000 0.405 37 G N -2.628 106.201 108.800 0.048 0.000 2.664 37 G HA2 -0.177 nan 3.960 nan 0.000 0.242 37 G HA3 -0.177 nan 3.960 nan 0.000 0.242 37 G C 0.578 175.489 174.900 0.019 0.000 1.225 37 G CA -0.051 45.069 45.100 0.033 0.000 0.849 37 G HN 0.172 8.501 8.290 0.065 0.000 0.581 38 G N -1.117 107.692 108.800 0.015 0.000 2.168 38 G HA2 -0.334 nan 3.960 nan 0.000 0.263 38 G HA3 -0.334 nan 3.960 nan 0.000 0.263 38 G C 0.173 175.075 174.900 0.004 0.000 0.977 38 G CA 0.343 45.449 45.100 0.009 0.000 0.659 38 G HN 0.304 8.605 8.290 0.017 0.000 0.533 39 G N -1.212 107.591 108.800 0.004 0.000 2.143 39 G HA2 -0.507 nan 3.960 nan 0.000 0.249 39 G HA3 -0.507 nan 3.960 nan 0.000 0.249 39 G C -0.318 174.575 174.900 -0.012 0.000 0.981 39 G CA -0.146 44.953 45.100 -0.001 0.000 0.665 39 G HN 0.205 8.444 8.290 0.008 0.056 0.528 40 K N 0.572 120.961 120.400 -0.019 0.000 2.087 40 K HA 0.260 nan 4.320 nan 0.000 0.255 40 K C -1.123 175.429 176.600 -0.079 0.000 0.988 40 K CA -0.736 55.526 56.287 -0.041 0.000 0.915 40 K CB 1.747 34.224 32.500 -0.038 0.000 1.043 40 K HN -0.671 7.528 8.250 -0.011 0.045 0.457 41 T N 1.494 115.978 114.554 -0.116 0.000 2.786 41 T HA 0.441 nan 4.350 nan 0.000 0.283 41 T C -0.364 174.145 174.700 -0.319 0.000 0.992 41 T CA -0.433 61.555 62.100 -0.188 0.000 0.954 41 T CB 1.321 70.126 68.868 -0.104 0.000 0.934 41 T HN 0.159 8.344 8.240 -0.093 0.000 0.440 42 G N 4.592 112.980 108.800 -0.688 0.000 2.477 42 G HA2 0.425 nan 3.960 nan 0.000 0.304 42 G HA3 0.425 nan 3.960 nan 0.000 0.304 42 G C -2.228 172.254 174.900 -0.696 0.000 1.175 42 G CA -1.105 43.441 45.100 -0.924 0.000 0.907 42 G HN 0.719 8.508 8.290 -0.836 0.000 0.509 43 R N -0.525 119.678 120.500 -0.495 0.000 2.740 43 R HA 0.706 nan 4.340 nan 0.000 0.282 43 R C -1.048 174.816 176.300 -0.726 0.000 0.969 43 R CA -1.196 54.627 56.100 -0.462 0.000 0.918 43 R CB 3.620 33.726 30.300 -0.323 0.000 1.175 43 R HN 0.266 8.216 8.270 -0.534 0.000 0.464 44 G N -1.034 107.204 108.800 -0.937 0.000 2.608 44 G HA2 0.334 nan 3.960 nan 0.000 0.291 44 G HA3 0.334 nan 3.960 nan 0.000 0.291 44 G C -3.409 170.536 174.900 -1.592 0.000 1.425 44 G CA -0.513 43.876 45.100 -1.185 0.000 0.787 44 G HN 0.195 7.889 8.290 -0.994 0.000 0.484 45 A N -2.092 120.223 122.820 -0.842 0.000 2.604 45 A HA 0.950 nan 4.320 nan 0.000 0.295 45 A C -2.315 175.223 177.584 -0.077 0.000 1.067 45 A CA -0.463 51.256 52.037 -0.529 0.000 0.683 45 A CB 3.091 21.912 19.000 -0.298 0.000 1.281 45 A HN 0.047 7.980 8.150 -0.360 0.000 0.407 46 V N -4.820 115.109 119.914 0.027 0.000 3.078 46 V HA 0.698 nan 4.120 nan 0.000 0.311 46 V C -1.572 174.544 176.094 0.038 0.000 1.138 46 V CA -2.891 59.462 62.300 0.089 0.000 1.007 46 V CB 3.626 35.536 31.823 0.146 0.000 1.045 46 V HN 0.672 8.858 8.190 -0.007 0.000 0.432 47 S N 1.603 117.326 115.700 0.038 0.000 2.560 47 S HA 0.114 nan 4.470 nan 0.000 0.284 47 S C 0.889 175.500 174.600 0.018 0.000 1.327 47 S CA 1.244 59.458 58.200 0.022 0.000 1.055 47 S CB 0.801 64.016 63.200 0.024 0.000 0.868 47 S HN 0.148 8.489 8.310 0.052 0.000 0.506 48 E N 5.205 125.410 120.200 0.010 0.000 2.204 48 E HA -0.257 nan 4.350 nan 0.000 0.195 48 E C 2.529 179.134 176.600 0.007 0.000 0.990 48 E CA 2.135 58.539 56.400 0.007 0.000 0.821 48 E CB -0.123 29.580 29.700 0.005 0.000 0.750 48 E HN 0.519 8.884 8.360 0.007 0.000 0.477 49 K N 1.017 121.423 120.400 0.010 0.000 2.015 49 K HA -0.282 nan 4.320 nan 0.000 0.216 49 K C 1.052 177.656 176.600 0.007 0.000 1.052 49 K CA 2.771 59.063 56.287 0.009 0.000 0.937 49 K CB -0.000 32.506 32.500 0.010 0.000 0.719 49 K HN -0.307 7.891 8.250 0.012 0.059 0.446 50 D N -3.273 117.134 120.400 0.010 0.000 2.670 50 D HA 0.171 nan 4.640 nan 0.000 0.255 50 D C -1.144 175.159 176.300 0.005 0.000 1.286 50 D CA -0.676 53.328 54.000 0.007 0.000 0.830 50 D CB 0.111 40.916 40.800 0.009 0.000 1.065 50 D HN 0.077 8.456 8.370 0.015 0.000 0.486 51 A N 0.802 123.623 122.820 0.002 0.000 2.498 51 A HA 0.104 nan 4.320 nan 0.000 0.239 51 A C -1.767 175.802 177.584 -0.024 0.000 1.068 51 A CA -1.242 50.790 52.037 -0.008 0.000 0.766 51 A CB 0.073 19.067 19.000 -0.010 0.000 1.003 51 A HN -0.654 7.317 8.150 0.004 0.182 0.497 52 P HA 0.143 nan 4.420 nan 0.000 0.268 52 P C 0.346 177.617 177.300 -0.048 0.000 1.204 52 P CA -0.618 62.453 63.100 -0.047 0.000 0.768 52 P CB 0.795 32.454 31.700 -0.069 0.000 0.842 53 K N 4.940 125.319 120.400 -0.036 0.000 2.152 53 K HA -0.367 nan 4.320 nan 0.000 0.206 53 K C 2.153 178.730 176.600 -0.039 0.000 1.048 53 K CA 3.684 59.953 56.287 -0.031 0.000 0.933 53 K CB -0.026 32.461 32.500 -0.022 0.000 0.721 53 K HN 0.371 8.603 8.250 -0.031 0.000 0.447 54 E N -1.270 118.901 120.200 -0.048 0.000 2.118 54 E HA -0.264 nan 4.350 nan 0.000 0.195 54 E C 2.068 178.627 176.600 -0.069 0.000 0.992 54 E CA 2.959 59.327 56.400 -0.054 0.000 0.804 54 E CB -0.513 29.151 29.700 -0.060 0.000 0.741 54 E HN 0.211 8.521 8.360 -0.048 0.021 0.458 55 L N -0.489 120.679 121.223 -0.093 0.000 2.095 55 L HA -0.196 nan 4.340 nan 0.000 0.204 55 L C 1.461 178.286 176.870 -0.075 0.000 1.080 55 L CA 2.730 57.497 54.840 -0.122 0.000 0.759 55 L CB -0.007 41.938 42.059 -0.191 0.000 0.914 55 L HN -0.628 7.427 8.230 -0.091 0.121 0.439 56 L N -2.298 118.894 121.223 -0.052 0.000 2.046 56 L HA -0.497 nan 4.340 nan 0.000 0.208 56 L C 2.220 179.080 176.870 -0.016 0.000 1.077 56 L CA 3.150 57.973 54.840 -0.027 0.000 0.747 56 L CB -0.539 41.508 42.059 -0.019 0.000 0.896 56 L HN -0.355 7.842 8.230 -0.056 0.000 0.432 57 Q N -2.221 117.567 119.800 -0.020 0.000 2.224 57 Q HA -0.346 nan 4.340 nan 0.000 0.203 57 Q C 2.384 178.379 176.000 -0.008 0.000 0.970 57 Q CA 2.446 58.242 55.803 -0.011 0.000 0.865 57 Q CB -0.483 28.247 28.738 -0.013 0.000 0.922 57 Q HN 0.241 8.495 8.270 -0.028 0.000 0.445 58 M N 0.485 120.075 119.600 -0.016 0.000 2.117 58 M HA -0.348 nan 4.480 nan 0.000 0.262 58 M C 2.559 178.868 176.300 0.015 0.000 1.065 58 M CA 3.258 58.554 55.300 -0.006 0.000 1.114 58 M CB -0.045 32.541 32.600 -0.023 0.000 1.361 58 M HN -0.734 7.427 8.290 -0.030 0.112 0.408 59 L N -0.259 120.974 121.223 0.016 0.000 1.990 59 L HA -0.345 nan 4.340 nan 0.000 0.213 59 L C 1.715 178.609 176.870 0.040 0.000 1.072 59 L CA 3.237 58.101 54.840 0.040 0.000 0.755 59 L CB -0.247 41.830 42.059 0.030 0.000 0.889 59 L HN -0.530 7.694 8.230 -0.001 0.005 0.432 60 A N -4.170 118.665 122.820 0.025 0.000 2.119 60 A HA -0.158 nan 4.320 nan 0.000 0.217 60 A C 0.859 178.456 177.584 0.021 0.000 1.153 60 A CA 2.413 54.464 52.037 0.022 0.000 0.692 60 A CB -0.367 18.641 19.000 0.014 0.000 0.799 60 A HN -0.399 7.679 8.150 0.016 0.082 0.458 61 K N -2.973 117.439 120.400 0.020 0.000 2.399 61 K HA 0.044 nan 4.320 nan 0.000 0.204 61 K C -0.557 176.057 176.600 0.023 0.000 1.023 61 K CA -0.677 55.620 56.287 0.017 0.000 1.127 61 K CB -0.227 32.279 32.500 0.011 0.000 0.856 61 K HN -0.563 7.535 8.250 0.019 0.164 0.514 62 Q N 0.122 119.942 119.800 0.034 0.000 2.321 62 Q HA 0.180 nan 4.340 nan 0.000 0.270 62 Q C -1.844 174.179 176.000 0.039 0.000 1.032 62 Q CA -0.497 55.329 55.803 0.038 0.000 0.784 62 Q CB 1.717 30.486 28.738 0.052 0.000 1.264 62 Q HN -0.662 7.632 8.270 0.039 0.000 0.448 63 K N 1.527 121.943 120.400 0.027 0.000 2.057 63 K HA 0.115 nan 4.320 nan 0.000 0.383 63 K C -2.555 174.052 176.600 0.011 0.000 1.757 63 K CA -0.028 56.271 56.287 0.020 0.000 1.115 63 K CB 0.724 33.238 32.500 0.023 0.000 1.387 63 K HN 0.398 8.664 8.250 0.027 0.000 0.454 64 K N 0.000 120.409 120.400 0.016 0.000 2.780 64 K HA 0.000 nan 4.320 nan 0.000 0.191 64 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 64 K CB 0.000 32.522 32.500 0.036 0.000 1.064 64 K HN 0.000 8.260 8.250 0.016 0.000 0.543