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 3kix_1_n DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N -0.091 120.424 120.500 0.024 0.000 2.189 3 R HA 0.109 4.449 4.340 -0.000 0.000 0.203 3 R C 1.707 178.029 176.300 0.038 0.000 1.012 3 R CA 1.541 57.658 56.100 0.029 0.000 1.015 3 R CB 0.035 30.349 30.300 0.023 0.000 0.938 3 R HN 0.235 nan 8.270 nan 0.000 0.472 4 K N 0.529 120.949 120.400 0.033 0.000 2.108 4 K HA 0.186 4.506 4.320 -0.000 0.000 0.204 4 K C 1.585 178.209 176.600 0.039 0.000 1.036 4 K CA 1.327 57.634 56.287 0.034 0.000 0.965 4 K CB -0.226 32.290 32.500 0.026 0.000 0.804 4 K HN 0.107 nan 8.250 nan 0.000 0.454 5 A N 0.713 123.555 122.820 0.036 0.000 2.272 5 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 5 A C 1.849 179.466 177.584 0.056 0.000 1.183 5 A CA 1.085 53.145 52.037 0.039 0.000 0.719 5 A CB -0.625 18.394 19.000 0.033 0.000 0.771 5 A HN 0.344 nan 8.150 nan 0.000 0.484 6 L N -0.913 120.352 121.223 0.070 0.000 2.269 6 L HA 0.073 4.413 4.340 -0.000 0.000 0.200 6 L C 2.403 179.351 176.870 0.130 0.000 1.069 6 L CA 0.907 55.816 54.840 0.116 0.000 0.804 6 L CB -0.278 41.850 42.059 0.116 0.000 0.987 6 L HN 0.602 nan 8.230 nan 0.000 0.468 7 I N -2.645 117.983 120.570 0.097 0.000 2.530 7 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 7 I C 2.127 178.270 176.117 0.044 0.000 1.179 7 I CA 1.196 62.545 61.300 0.081 0.000 1.440 7 I CB -0.368 37.670 38.000 0.062 0.000 1.087 7 I HN 0.229 nan 8.210 nan 0.000 0.440 8 E N 2.041 122.265 120.200 0.040 0.000 2.016 8 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 8 E C 2.074 178.679 176.600 0.007 0.000 0.985 8 E CA 1.155 57.568 56.400 0.021 0.000 0.802 8 E CB -0.405 29.310 29.700 0.024 0.000 0.762 8 E HN 0.536 nan 8.360 nan 0.000 0.448 9 K N 0.662 121.077 120.400 0.025 0.000 2.360 9 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 9 K C 1.819 178.379 176.600 -0.067 0.000 1.046 9 K CA 0.981 57.275 56.287 0.013 0.000 0.940 9 K CB 0.048 32.587 32.500 0.065 0.000 0.748 9 K HN 0.054 nan 8.250 nan 0.000 0.465 10 A N 1.117 123.878 122.820 -0.098 0.000 1.903 10 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 10 A C 1.764 179.228 177.584 -0.199 0.000 1.185 10 A CA 0.992 52.848 52.037 -0.302 0.000 0.628 10 A CB -0.104 18.779 19.000 -0.195 0.000 0.830 10 A HN 0.244 nan 8.150 nan 0.000 0.446 11 K N -0.035 120.311 120.400 -0.089 0.000 2.148 11 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 11 K C 0.254 176.820 176.600 -0.057 0.000 1.050 11 K CA 0.525 56.778 56.287 -0.058 0.000 0.942 11 K CB -0.045 32.441 32.500 -0.024 0.000 0.724 11 K HN 0.344 nan 8.250 nan 0.000 0.446 12 R N 1.310 121.777 120.500 -0.055 0.000 2.248 12 R HA 0.068 4.407 4.340 -0.000 0.000 0.328 12 R C 0.412 176.679 176.300 -0.056 0.000 1.067 12 R CA -0.013 56.062 56.100 -0.040 0.000 0.924 12 R CB 0.704 30.991 30.300 -0.022 0.000 1.013 12 R HN 0.003 nan 8.270 nan 0.000 0.454 13 T N 2.416 116.943 114.554 -0.045 0.000 3.100 13 T HA 0.043 4.393 4.350 -0.000 0.000 0.253 13 T C -1.494 173.196 174.700 -0.016 0.000 1.118 13 T CA -0.461 61.614 62.100 -0.043 0.000 1.058 13 T CB -0.393 68.452 68.868 -0.037 0.000 0.953 13 T HN 0.544 nan 8.240 nan 0.000 0.515 14 P HA -0.043 nan 4.420 nan 0.000 0.271 14 P C -0.310 177.017 177.300 0.045 0.000 1.197 14 P CA 0.505 63.607 63.100 0.003 0.000 0.777 14 P CB 0.362 32.067 31.700 0.008 0.000 0.827 15 K N 0.711 121.121 120.400 0.016 0.000 6.999 15 K HA -0.198 4.122 4.320 -0.000 0.000 0.712 15 K C -0.205 176.549 176.600 0.256 0.000 2.465 15 K CA 0.542 56.865 56.287 0.061 0.000 1.780 15 K CB -1.114 31.601 32.500 0.357 0.000 1.897 15 K HN 0.466 nan 8.250 nan 0.000 0.299 16 F N -0.596 119.354 119.950 -0.000 0.000 1.678 16 F HA -0.337 4.190 4.527 -0.000 0.000 0.224 16 F C 1.598 177.397 175.800 -0.001 0.000 0.736 16 F CA 1.230 59.231 58.000 0.003 0.000 0.706 16 F CB -0.300 38.705 39.000 0.010 0.000 1.167 16 F HN 0.701 nan 8.300 nan 0.000 0.688 17 K N 0.302 120.791 120.400 0.148 0.000 2.314 17 K HA 0.187 4.506 4.320 -0.000 0.000 0.198 17 K C 1.370 178.026 176.600 0.094 0.000 1.045 17 K CA 1.087 57.426 56.287 0.085 0.000 0.988 17 K CB -0.114 32.413 32.500 0.045 0.000 0.783 17 K HN 0.584 nan 8.250 nan 0.000 0.484 18 V N -0.390 119.598 119.914 0.124 0.000 2.867 18 V HA -0.069 4.051 4.120 -0.000 0.000 0.260 18 V C 1.517 177.667 176.094 0.095 0.000 1.099 18 V CA 1.021 63.378 62.300 0.094 0.000 1.122 18 V CB -0.888 30.985 31.823 0.083 0.000 0.708 18 V HN 0.248 nan 8.190 nan 0.000 0.490 19 R N 0.729 121.296 120.500 0.113 0.000 2.426 19 R HA 0.494 4.834 4.340 -0.000 0.000 0.263 19 R C 1.488 177.833 176.300 0.075 0.000 0.961 19 R CA 0.536 56.710 56.100 0.123 0.000 1.086 19 R CB 0.169 30.538 30.300 0.115 0.000 1.186 19 R HN 0.519 nan 8.270 nan 0.000 0.537 20 A N 1.518 124.361 122.820 0.039 0.000 2.346 20 A HA -0.013 4.307 4.320 -0.000 0.000 0.242 20 A C 0.165 177.714 177.584 -0.059 0.000 1.323 20 A CA -0.528 51.478 52.037 -0.052 0.000 0.940 20 A CB -1.034 17.956 19.000 -0.016 0.000 0.943 20 A HN 0.475 nan 8.150 nan 0.000 0.501 21 Y N 0.152 120.467 120.300 0.025 0.000 3.032 21 Y HA 0.128 4.678 4.550 -0.000 0.000 0.344 21 Y C 0.934 176.848 175.900 0.024 0.000 1.273 21 Y CA -0.135 57.977 58.100 0.020 0.000 1.588 21 Y CB -0.861 37.608 38.460 0.015 0.000 1.209 21 Y HN 0.353 nan 8.280 nan 0.000 0.597 22 T N 1.414 116.096 114.554 0.214 0.000 2.640 22 T HA 0.356 4.706 4.350 -0.000 0.000 0.316 22 T C -0.167 174.666 174.700 0.222 0.000 1.036 22 T CA -0.168 62.019 62.100 0.145 0.000 1.009 22 T CB 0.896 69.832 68.868 0.114 0.000 1.017 22 T HN 0.965 nan 8.240 nan 0.000 0.530 23 R N -0.334 120.255 120.500 0.148 0.000 3.270 23 R HA 0.280 4.620 4.340 -0.000 0.000 0.299 23 R C -0.457 175.912 176.300 0.115 0.000 1.188 23 R CA -0.275 55.918 56.100 0.156 0.000 1.090 23 R CB -0.111 30.288 30.300 0.166 0.000 1.329 23 R HN 1.139 nan 8.270 nan 0.000 0.381 24 C N 3.528 122.899 119.300 0.118 0.000 2.591 24 C HA -0.019 4.441 4.460 -0.000 0.000 0.391 24 C C 1.965 177.012 174.990 0.095 0.000 1.324 24 C CA 0.333 59.420 59.018 0.116 0.000 1.675 24 C CB -0.222 27.584 27.740 0.109 0.000 2.600 24 C HN 0.695 nan 8.230 nan 0.000 0.609 25 V N 6.517 126.489 119.914 0.096 0.000 2.221 25 V HA -0.125 3.995 4.120 -0.000 0.000 0.240 25 V C 2.396 178.529 176.094 0.065 0.000 1.041 25 V CA 2.438 64.784 62.300 0.077 0.000 0.991 25 V CB -0.923 30.949 31.823 0.082 0.000 0.634 25 V HN 0.933 nan 8.190 nan 0.000 0.450 26 R N 0.412 120.951 120.500 0.065 0.000 2.213 26 R HA -0.065 4.275 4.340 -0.000 0.000 0.198 26 R C 1.403 177.734 176.300 0.051 0.000 1.047 26 R CA 1.170 57.302 56.100 0.053 0.000 0.951 26 R CB -1.054 29.276 30.300 0.050 0.000 0.730 26 R HN 0.667 nan 8.270 nan 0.000 0.493 27 C N 1.508 120.838 119.300 0.050 0.000 2.523 27 C HA 0.172 4.632 4.460 -0.000 0.000 0.406 27 C C 1.737 176.761 174.990 0.057 0.000 1.449 27 C CA -0.849 58.197 59.018 0.048 0.000 1.588 27 C CB -0.610 27.157 27.740 0.045 0.000 2.514 27 C HN 0.703 nan 8.230 nan 0.000 0.606 28 G N 3.017 111.850 108.800 0.054 0.000 2.959 28 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.203 28 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.203 28 G C 0.783 175.725 174.900 0.071 0.000 1.176 28 G CA -0.269 44.871 45.100 0.066 0.000 0.860 28 G HN 0.934 nan 8.290 nan 0.000 0.507 29 R N 0.250 120.789 120.500 0.065 0.000 2.486 29 R HA 0.157 4.497 4.340 -0.000 0.000 0.304 29 R C 1.422 177.766 176.300 0.073 0.000 0.913 29 R CA 0.658 56.795 56.100 0.061 0.000 1.124 29 R CB 0.398 30.738 30.300 0.067 0.000 0.891 29 R HN 0.117 nan 8.270 nan 0.000 0.410 30 A N 5.284 128.134 122.820 0.051 0.000 2.044 30 A HA 0.144 4.464 4.320 -0.000 0.000 0.213 30 A C 0.426 178.027 177.584 0.028 0.000 1.169 30 A CA 0.513 52.579 52.037 0.047 0.000 0.724 30 A CB 0.184 19.168 19.000 -0.028 0.000 0.840 30 A HN 0.595 nan 8.150 nan 0.000 0.463 31 R N -0.582 119.928 120.500 0.018 0.000 2.486 31 R HA 0.440 4.780 4.340 -0.000 0.000 0.286 31 R C -0.080 176.233 176.300 0.021 0.000 0.999 31 R CA 0.174 56.278 56.100 0.007 0.000 0.993 31 R CB 0.986 31.284 30.300 -0.003 0.000 1.084 31 R HN 0.255 nan 8.270 nan 0.000 0.487 32 S N 0.603 116.297 115.700 -0.010 0.000 3.697 32 S HA -0.113 4.357 4.470 -0.000 0.000 0.388 32 S C -0.487 174.122 174.600 0.014 0.000 0.941 32 S CA 0.038 58.219 58.200 -0.031 0.000 1.247 32 S CB -0.772 62.456 63.200 0.047 0.000 0.904 32 S HN 0.405 nan 8.310 nan 0.000 0.518 33 V N 3.367 123.269 119.914 -0.021 0.000 2.364 33 V HA 0.445 4.565 4.120 -0.000 0.000 0.272 33 V C 0.095 176.203 176.094 0.024 0.000 1.036 33 V CA -0.720 61.626 62.300 0.075 0.000 0.880 33 V CB 0.293 32.167 31.823 0.085 0.000 0.991 33 V HN 0.453 nan 8.190 nan 0.000 0.460 34 Y N 5.181 125.548 120.300 0.111 0.000 2.452 34 Y HA 0.285 4.835 4.550 -0.000 0.000 0.348 34 Y C 1.794 177.815 175.900 0.202 0.000 0.985 34 Y CA -0.665 57.530 58.100 0.159 0.000 1.214 34 Y CB 0.830 39.400 38.460 0.185 0.000 1.136 34 Y HN 0.680 nan 8.280 nan 0.000 0.523 35 R N 1.658 122.311 120.500 0.255 0.000 2.091 35 R HA -0.236 4.104 4.340 -0.000 0.000 0.238 35 R C 1.554 178.010 176.300 0.259 0.000 1.136 35 R CA 1.622 57.843 56.100 0.202 0.000 0.959 35 R CB -0.786 29.593 30.300 0.132 0.000 0.856 35 R HN 0.563 nan 8.270 nan 0.000 0.437 36 F N 1.776 121.833 119.950 0.179 0.000 1.990 36 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 36 F C 1.879 177.737 175.800 0.097 0.000 1.199 36 F CA 1.371 59.445 58.000 0.124 0.000 1.184 36 F CB -0.800 38.315 39.000 0.192 0.000 0.956 36 F HN -0.109 nan 8.300 nan 0.000 0.503 37 F N 0.932 121.302 119.950 0.700 0.000 2.494 37 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 37 F C 1.998 177.925 175.800 0.212 0.000 1.106 37 F CA 1.177 59.416 58.000 0.398 0.000 1.452 37 F CB -0.934 38.180 39.000 0.189 0.000 1.085 37 F HN 0.371 nan 8.300 nan 0.000 0.569 38 G N 0.686 109.706 108.800 0.367 0.000 2.225 38 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 38 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 38 G C 0.139 175.177 174.900 0.229 0.000 1.024 38 G CA 0.653 45.893 45.100 0.234 0.000 0.784 38 G HN 0.377 nan 8.290 nan 0.000 0.507 39 L N -1.961 119.434 121.223 0.286 0.000 2.539 39 L HA 0.832 5.172 4.340 -0.000 0.000 0.251 39 L C 1.009 178.032 176.870 0.254 0.000 1.382 39 L CA -0.626 54.339 54.840 0.209 0.000 1.448 39 L CB 1.286 43.428 42.059 0.139 0.000 1.824 39 L HN 0.619 nan 8.230 nan 0.000 0.544 40 C N -1.588 117.821 119.300 0.181 0.000 3.285 40 C HA 0.451 4.911 4.460 -0.000 0.000 0.320 40 C C 1.360 176.423 174.990 0.121 0.000 1.411 40 C CA -0.699 58.461 59.018 0.237 0.000 1.429 40 C CB 1.674 29.501 27.740 0.146 0.000 1.812 40 C HN 0.860 nan 8.230 nan 0.000 0.454 41 R N 0.971 121.591 120.500 0.200 0.000 2.139 41 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 41 R C 1.286 177.580 176.300 -0.009 0.000 1.145 41 R CA 2.378 58.528 56.100 0.083 0.000 0.976 41 R CB -0.431 29.951 30.300 0.137 0.000 0.866 41 R HN 0.723 nan 8.270 nan 0.000 0.449 42 I N 0.877 121.456 120.570 0.016 0.000 2.315 42 I HA -0.152 4.018 4.170 -0.000 0.000 0.233 42 I C 2.554 178.664 176.117 -0.012 0.000 1.067 42 I CA 0.459 61.763 61.300 0.006 0.000 1.376 42 I CB -1.624 36.388 38.000 0.020 0.000 1.143 42 I HN 0.257 nan 8.210 nan 0.000 0.421 43 C N 1.385 120.686 119.300 0.001 0.000 2.353 43 C HA -0.229 4.231 4.460 -0.000 0.000 0.272 43 C C 2.922 177.883 174.990 -0.048 0.000 1.165 43 C CA 1.418 60.434 59.018 -0.003 0.000 1.786 43 C CB -1.435 26.318 27.740 0.021 0.000 2.071 43 C HN 0.618 nan 8.230 nan 0.000 0.451 44 L N 1.580 122.733 121.223 -0.117 0.000 2.012 44 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 44 L C 2.540 179.265 176.870 -0.241 0.000 1.073 44 L CA 2.160 56.839 54.840 -0.268 0.000 0.748 44 L CB -1.101 40.660 42.059 -0.497 0.000 0.891 44 L HN 0.276 nan 8.230 nan 0.000 0.431 45 R N -0.645 119.753 120.500 -0.170 0.000 2.127 45 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 45 R C 2.172 178.479 176.300 0.012 0.000 1.134 45 R CA 1.744 57.773 56.100 -0.117 0.000 0.975 45 R CB -0.103 30.177 30.300 -0.034 0.000 0.865 45 R HN 0.636 nan 8.270 nan 0.000 0.447 46 E N 0.166 120.384 120.200 0.031 0.000 2.006 46 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 46 E C 2.084 178.721 176.600 0.062 0.000 0.993 46 E CA 1.368 57.817 56.400 0.082 0.000 0.808 46 E CB -0.183 29.540 29.700 0.038 0.000 0.764 46 E HN 0.242 nan 8.360 nan 0.000 0.449 47 L N 1.035 122.263 121.223 0.008 0.000 1.997 47 L HA -0.302 4.038 4.340 -0.000 0.000 0.216 47 L C 2.685 179.552 176.870 -0.005 0.000 1.074 47 L CA 1.389 56.235 54.840 0.010 0.000 0.763 47 L CB -0.741 41.323 42.059 0.009 0.000 0.890 47 L HN 0.189 nan 8.230 nan 0.000 0.434 48 A N -0.964 121.806 122.820 -0.084 0.000 1.958 48 A HA -0.294 4.025 4.320 -0.000 0.000 0.221 48 A C 2.137 179.652 177.584 -0.115 0.000 1.178 48 A CA 2.021 53.976 52.037 -0.138 0.000 0.642 48 A CB -0.946 17.890 19.000 -0.273 0.000 0.816 48 A HN 0.508 nan 8.150 nan 0.000 0.453 49 H N -0.399 118.646 119.070 -0.041 0.000 2.423 49 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 49 H C 1.632 176.952 175.328 -0.015 0.000 1.075 49 H CA 1.645 57.676 56.048 -0.029 0.000 1.342 49 H CB 0.016 29.760 29.762 -0.030 0.000 1.395 49 H HN 0.595 nan 8.280 nan 0.000 0.530 50 K N -0.674 119.789 120.400 0.107 0.000 2.400 50 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 50 K C 1.320 177.946 176.600 0.044 0.000 1.033 50 K CA 0.527 56.852 56.287 0.064 0.000 1.021 50 K CB 0.878 33.408 32.500 0.051 0.000 0.808 50 K HN 0.343 nan 8.250 nan 0.000 0.505 51 G N 1.575 110.396 108.800 0.035 0.000 2.241 51 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.244 51 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.244 51 G C 0.562 175.486 174.900 0.040 0.000 0.998 51 G CA 0.062 45.181 45.100 0.031 0.000 0.621 51 G HN 0.370 nan 8.290 nan 0.000 0.519 52 Q N -0.016 119.810 119.800 0.044 0.000 2.624 52 Q HA 0.229 4.569 4.340 -0.000 0.000 0.219 52 Q C 0.311 176.361 176.000 0.083 0.000 0.973 52 Q CA 0.498 56.334 55.803 0.055 0.000 0.983 52 Q CB -0.175 28.595 28.738 0.052 0.000 0.992 52 Q HN 0.580 nan 8.270 nan 0.000 0.574 53 L N 1.046 122.324 121.223 0.091 0.000 2.415 53 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 53 L C -2.411 174.536 176.870 0.128 0.000 0.984 53 L CA -2.301 52.636 54.840 0.161 0.000 0.853 53 L CB 1.631 43.803 42.059 0.189 0.000 1.215 53 L HN -0.189 nan 8.230 nan 0.000 0.419 54 P HA 0.034 nan 4.420 nan 0.000 0.261 54 P C 0.999 178.349 177.300 0.084 0.000 1.183 54 P CA 0.791 63.936 63.100 0.075 0.000 0.761 54 P CB 0.834 32.565 31.700 0.052 0.000 0.785 55 G N 2.068 110.905 108.800 0.061 0.000 2.270 55 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.268 55 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.268 55 G C 0.287 175.224 174.900 0.061 0.000 0.982 55 G CA 0.247 45.381 45.100 0.056 0.000 0.628 55 G HN 0.536 nan 8.290 nan 0.000 0.544 56 V N 1.987 121.951 119.914 0.083 0.000 2.403 56 V HA 0.434 4.554 4.120 -0.000 0.000 0.265 56 V C 0.853 176.952 176.094 0.008 0.000 1.034 56 V CA 0.520 62.857 62.300 0.061 0.000 1.036 56 V CB 0.679 32.558 31.823 0.094 0.000 1.032 56 V HN 0.549 nan 8.190 nan 0.000 0.478 57 R N 3.760 124.260 120.500 -0.001 0.000 2.803 57 R HA 0.408 4.748 4.340 -0.000 0.000 0.276 57 R C -0.081 176.201 176.300 -0.030 0.000 0.978 57 R CA -1.080 55.013 56.100 -0.012 0.000 0.939 57 R CB 1.142 31.448 30.300 0.011 0.000 1.179 57 R HN 0.430 nan 8.270 nan 0.000 0.472 58 K N 2.383 122.756 120.400 -0.044 0.000 2.419 58 K HA 0.073 4.393 4.320 -0.000 0.000 0.282 58 K C -0.758 175.835 176.600 -0.010 0.000 1.056 58 K CA 0.304 56.558 56.287 -0.055 0.000 1.035 58 K CB 0.376 32.845 32.500 -0.052 0.000 0.921 58 K HN 0.690 nan 8.250 nan 0.000 0.472 59 A N 3.160 125.985 122.820 0.009 0.000 2.466 59 A HA 0.219 4.539 4.320 -0.000 0.000 0.238 59 A C 0.039 177.638 177.584 0.025 0.000 1.074 59 A CA 0.205 52.298 52.037 0.094 0.000 0.774 59 A CB 0.312 19.437 19.000 0.209 0.000 1.015 59 A HN 0.672 nan 8.150 nan 0.000 0.498 60 S N 1.277 117.042 115.700 0.108 0.000 2.392 60 S HA 0.493 4.962 4.470 -0.000 0.000 0.246 60 S C -1.096 173.595 174.600 0.151 0.000 0.999 60 S CA -0.254 57.946 58.200 -0.001 0.000 1.059 60 S CB -0.379 62.819 63.200 -0.004 0.000 1.194 60 S HN 1.531 nan 8.310 nan 0.000 0.421 61 W N 0.000 121.296 121.300 -0.007 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 61 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535