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 1n34_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 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 R N 1.364 121.892 120.500 0.046 0.000 2.215 3 R HA 0.457 4.797 4.340 -0.000 0.000 0.336 3 R C 0.663 176.990 176.300 0.045 0.000 0.996 3 R CA -0.497 55.627 56.100 0.041 0.000 0.847 3 R CB 0.481 30.806 30.300 0.042 0.000 1.127 3 R HN 0.431 nan 8.270 nan 0.000 0.465 4 K N 2.756 123.176 120.400 0.034 0.000 2.127 4 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 4 K C 1.524 178.147 176.600 0.039 0.000 1.047 4 K CA 1.997 58.303 56.287 0.031 0.000 0.927 4 K CB -0.114 32.400 32.500 0.022 0.000 0.716 4 K HN 0.704 nan 8.250 nan 0.000 0.450 5 A N 0.486 123.330 122.820 0.040 0.000 2.259 5 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 5 A C 1.398 179.023 177.584 0.068 0.000 1.178 5 A CA 0.908 52.972 52.037 0.045 0.000 0.734 5 A CB 0.060 19.082 19.000 0.037 0.000 0.774 5 A HN 0.187 nan 8.150 nan 0.000 0.481 6 L N -1.118 120.155 121.223 0.083 0.000 3.519 6 L HA 0.397 4.737 4.340 -0.000 0.000 0.323 6 L C 0.518 177.474 176.870 0.144 0.000 1.289 6 L CA 0.494 55.421 54.840 0.145 0.000 1.039 6 L CB 0.147 42.288 42.059 0.138 0.000 1.438 6 L HN 0.397 nan 8.230 nan 0.000 0.619 7 I N -0.181 120.430 120.570 0.068 0.000 4.025 7 I HA 0.011 4.181 4.170 -0.000 0.000 0.336 7 I C 1.983 178.089 176.117 -0.019 0.000 1.390 7 I CA 0.073 61.385 61.300 0.021 0.000 1.099 7 I CB 0.394 38.406 38.000 0.020 0.000 1.049 7 I HN 0.109 nan 8.210 nan 0.000 0.394 8 E N 3.009 123.209 120.200 -0.000 0.000 2.333 8 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 8 E C 1.758 178.316 176.600 -0.070 0.000 1.007 8 E CA 0.983 57.374 56.400 -0.015 0.000 0.845 8 E CB -0.286 29.425 29.700 0.019 0.000 0.766 8 E HN 0.396 nan 8.360 nan 0.000 0.507 9 K N 1.942 122.240 120.400 -0.170 0.000 2.366 9 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 9 K C 1.543 178.036 176.600 -0.177 0.000 1.045 9 K CA 1.345 57.447 56.287 -0.308 0.000 0.934 9 K CB -0.827 31.264 32.500 -0.681 0.000 0.746 9 K HN 0.141 nan 8.250 nan 0.000 0.470 10 A N 1.303 124.055 122.820 -0.114 0.000 2.272 10 A HA -0.134 4.186 4.320 -0.000 0.000 0.213 10 A C 1.879 179.428 177.584 -0.059 0.000 1.183 10 A CA 1.235 53.229 52.037 -0.072 0.000 0.719 10 A CB -0.403 18.570 19.000 -0.045 0.000 0.771 10 A HN 0.496 nan 8.150 nan 0.000 0.484 11 K N -1.054 119.307 120.400 -0.066 0.000 2.031 11 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 11 K C 0.696 177.269 176.600 -0.046 0.000 1.049 11 K CA 0.864 57.124 56.287 -0.046 0.000 0.939 11 K CB -0.098 32.380 32.500 -0.038 0.000 0.717 11 K HN 0.412 nan 8.250 nan 0.000 0.438 12 R N -0.087 120.378 120.500 -0.058 0.000 3.932 12 R HA -0.141 4.199 4.340 -0.000 0.000 0.318 12 R C -0.593 175.687 176.300 -0.033 0.000 1.219 12 R CA 1.046 57.118 56.100 -0.045 0.000 0.889 12 R CB -2.239 28.037 30.300 -0.040 0.000 1.309 12 R HN 0.168 nan 8.270 nan 0.000 0.537 13 T N -0.151 114.383 114.554 -0.033 0.000 3.532 13 T HA 0.158 4.508 4.350 -0.000 0.000 0.241 13 T C -1.156 173.528 174.700 -0.026 0.000 1.238 13 T CA -0.866 61.215 62.100 -0.033 0.000 1.405 13 T CB 1.242 70.091 68.868 -0.032 0.000 0.971 13 T HN 0.145 nan 8.240 nan 0.000 0.640 14 P HA 0.032 nan 4.420 nan 0.000 0.197 14 P C 0.816 178.101 177.300 -0.025 0.000 1.076 14 P CA 1.232 64.349 63.100 0.028 0.000 0.876 14 P CB 0.753 32.501 31.700 0.079 0.000 0.705 15 K N -4.364 115.968 120.400 -0.113 0.000 1.429 15 K HA 0.104 4.424 4.320 -0.000 0.000 0.089 15 K C -0.955 175.117 176.600 -0.880 0.000 2.304 15 K CA -0.089 55.922 56.287 -0.461 0.000 1.024 15 K CB 0.311 32.573 32.500 -0.396 0.000 2.538 15 K HN 0.088 nan 8.250 nan 0.000 0.354 16 F N 2.638 122.601 119.950 0.023 0.000 2.831 16 F HA 0.266 4.793 4.527 -0.000 0.000 0.346 16 F C 0.400 176.214 175.800 0.024 0.000 1.224 16 F CA -1.088 56.924 58.000 0.020 0.000 1.048 16 F CB 1.727 40.740 39.000 0.021 0.000 1.339 16 F HN -0.128 nan 8.300 nan 0.000 0.514 17 K N 0.065 120.544 120.400 0.131 0.000 2.206 17 K HA -0.242 4.078 4.320 -0.000 0.000 0.211 17 K C 0.999 177.663 176.600 0.106 0.000 1.047 17 K CA 1.832 58.172 56.287 0.089 0.000 0.933 17 K CB -1.224 31.311 32.500 0.058 0.000 0.721 17 K HN 0.520 nan 8.250 nan 0.000 0.471 18 V N -0.889 119.103 119.914 0.130 0.000 2.588 18 V HA 0.232 4.352 4.120 -0.000 0.000 0.329 18 V C 0.340 176.509 176.094 0.125 0.000 1.688 18 V CA 0.044 62.407 62.300 0.104 0.000 1.686 18 V CB -1.078 30.790 31.823 0.076 0.000 1.383 18 V HN 0.341 nan 8.190 nan 0.000 0.492 19 R N 0.981 121.571 120.500 0.149 0.000 2.496 19 R HA 0.433 4.773 4.340 -0.000 0.000 0.369 19 R C 0.579 177.032 176.300 0.255 0.000 0.896 19 R CA 0.368 56.592 56.100 0.206 0.000 1.147 19 R CB 1.153 31.592 30.300 0.231 0.000 1.697 19 R HN 0.554 nan 8.270 nan 0.000 0.518 20 A N 1.863 124.765 122.820 0.137 0.000 2.527 20 A HA 0.224 4.544 4.320 -0.000 0.000 0.313 20 A C -0.221 177.407 177.584 0.073 0.000 1.410 20 A CA -0.316 51.734 52.037 0.021 0.000 1.060 20 A CB -0.611 18.381 19.000 -0.013 0.000 1.137 20 A HN 0.331 nan 8.150 nan 0.000 0.542 21 Y N 2.381 122.701 120.300 0.033 0.000 2.724 21 Y HA 0.319 4.869 4.550 -0.000 0.000 0.354 21 Y C 1.283 177.205 175.900 0.036 0.000 1.270 21 Y CA -0.664 57.456 58.100 0.033 0.000 1.902 21 Y CB -1.884 36.594 38.460 0.031 0.000 1.981 21 Y HN 0.689 nan 8.280 nan 0.000 0.428 22 T N -0.329 114.264 114.554 0.066 0.000 9.025 22 T HA -0.457 3.893 4.350 -0.000 0.000 0.320 22 T C 0.584 175.302 174.700 0.029 0.000 1.503 22 T CA 2.340 64.466 62.100 0.044 0.000 1.991 22 T CB -0.658 68.259 68.868 0.082 0.000 2.352 22 T HN 0.739 nan 8.240 nan 0.000 0.878 23 R N -0.675 119.871 120.500 0.076 0.000 1.041 23 R HA -0.107 4.233 4.340 -0.000 0.000 0.426 23 R C 0.029 176.369 176.300 0.067 0.000 1.363 23 R CA 0.467 56.610 56.100 0.072 0.000 1.277 23 R CB -1.823 28.494 30.300 0.027 0.000 3.597 23 R HN 0.796 nan 8.270 nan 0.000 0.505 24 C N 1.772 121.115 119.300 0.071 0.000 2.605 24 C HA 0.332 4.792 4.460 -0.000 0.000 0.404 24 C C 2.444 177.467 174.990 0.055 0.000 1.284 24 C CA 0.173 59.233 59.018 0.070 0.000 2.199 24 C CB 0.694 28.472 27.740 0.062 0.000 2.647 24 C HN 0.613 nan 8.230 nan 0.000 0.604 25 V N 4.962 124.912 119.914 0.060 0.000 2.453 25 V HA -0.039 4.081 4.120 -0.000 0.000 0.247 25 V C 2.309 178.427 176.094 0.039 0.000 1.048 25 V CA 2.527 64.856 62.300 0.047 0.000 1.049 25 V CB -0.683 31.174 31.823 0.057 0.000 0.672 25 V HN 0.999 nan 8.190 nan 0.000 0.457 26 R N -0.998 119.527 120.500 0.041 0.000 2.119 26 R HA 0.000 4.340 4.340 -0.000 0.000 0.202 26 R C 2.421 178.738 176.300 0.028 0.000 1.114 26 R CA 1.222 57.341 56.100 0.032 0.000 1.089 26 R CB -0.530 29.788 30.300 0.030 0.000 1.000 26 R HN 0.671 nan 8.270 nan 0.000 0.487 27 C N -0.078 119.239 119.300 0.028 0.000 2.450 27 C HA 0.320 4.780 4.460 -0.000 0.000 0.279 27 C C 1.902 176.912 174.990 0.032 0.000 1.335 27 C CA 0.659 59.692 59.018 0.025 0.000 1.749 27 C CB -0.603 27.150 27.740 0.021 0.000 1.963 27 C HN 0.788 nan 8.230 nan 0.000 0.501 28 G N 1.063 109.887 108.800 0.040 0.000 4.655 28 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.220 28 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.220 28 G C 0.958 175.895 174.900 0.060 0.000 1.403 28 G CA 0.961 46.089 45.100 0.047 0.000 0.931 28 G HN 0.806 nan 8.290 nan 0.000 0.654 29 R N -0.759 119.774 120.500 0.054 0.000 3.326 29 R HA -0.170 4.170 4.340 -0.000 0.000 0.638 29 R C 1.872 178.221 176.300 0.082 0.000 0.241 29 R CA 3.787 59.922 56.100 0.058 0.000 1.950 29 R CB -1.265 29.066 30.300 0.052 0.000 0.768 29 R HN 2.076 nan 8.270 nan 0.000 0.650 30 A N -1.635 121.238 122.820 0.088 0.000 2.452 30 A HA 0.237 4.557 4.320 -0.000 0.000 0.147 30 A C -0.132 177.516 177.584 0.107 0.000 1.842 30 A CA -0.051 52.057 52.037 0.118 0.000 1.336 30 A CB 0.428 19.491 19.000 0.103 0.000 1.524 30 A HN 0.368 nan 8.150 nan 0.000 0.369 31 R N -0.529 120.023 120.500 0.086 0.000 3.029 31 R HA 0.623 4.963 4.340 -0.000 0.000 0.239 31 R C 1.194 177.553 176.300 0.099 0.000 1.351 31 R CA 0.513 56.665 56.100 0.086 0.000 1.052 31 R CB 0.683 31.022 30.300 0.066 0.000 1.354 31 R HN 0.898 nan 8.270 nan 0.000 0.499 32 S N -1.994 113.776 115.700 0.116 0.000 2.749 32 S HA -0.227 4.243 4.470 -0.000 0.000 0.265 32 S C 0.806 175.551 174.600 0.241 0.000 1.307 32 S CA 1.092 59.390 58.200 0.163 0.000 1.452 32 S CB -2.501 60.764 63.200 0.108 0.000 1.834 32 S HN 0.987 nan 8.310 nan 0.000 0.691 33 V N -0.804 119.221 119.914 0.185 0.000 2.085 33 V HA 0.202 4.322 4.120 -0.000 0.000 0.231 33 V C 0.811 177.079 176.094 0.291 0.000 1.738 33 V CA -0.160 62.259 62.300 0.198 0.000 1.660 33 V CB -2.327 29.581 31.823 0.142 0.000 1.514 33 V HN 0.425 nan 8.190 nan 0.000 0.477 34 Y N 1.603 121.974 120.300 0.118 0.000 3.079 34 Y HA -0.147 4.403 4.550 -0.000 0.000 0.368 34 Y C 1.835 177.856 175.900 0.201 0.000 1.224 34 Y CA 0.864 59.070 58.100 0.176 0.000 1.599 34 Y CB -0.019 38.584 38.460 0.239 0.000 1.098 34 Y HN 0.533 nan 8.280 nan 0.000 0.588 35 R N 2.284 122.922 120.500 0.229 0.000 2.062 35 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 35 R C 1.985 178.389 176.300 0.174 0.000 1.136 35 R CA 1.498 57.690 56.100 0.154 0.000 0.948 35 R CB -0.439 29.902 30.300 0.068 0.000 0.845 35 R HN 0.661 nan 8.270 nan 0.000 0.430 36 F N 0.779 120.742 119.950 0.022 0.000 2.154 36 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 36 F C 1.021 176.619 175.800 -0.337 0.000 1.087 36 F CA 1.493 59.384 58.000 -0.182 0.000 1.274 36 F CB -0.027 38.815 39.000 -0.264 0.000 1.009 36 F HN -0.100 nan 8.300 nan 0.000 0.485 37 F N -0.365 119.870 119.950 0.475 0.000 2.647 37 F HA 0.367 4.894 4.527 -0.000 0.000 0.300 37 F C 1.836 177.744 175.800 0.180 0.000 1.106 37 F CA 0.228 58.420 58.000 0.320 0.000 1.313 37 F CB -0.158 38.993 39.000 0.252 0.000 1.007 37 F HN 0.085 nan 8.300 nan 0.000 0.536 38 G N 0.858 109.818 108.800 0.267 0.000 2.793 38 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.240 38 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.240 38 G C 0.930 175.932 174.900 0.170 0.000 1.022 38 G CA 1.553 46.757 45.100 0.173 0.000 0.711 38 G HN 0.349 nan 8.290 nan 0.000 0.578 39 L N -0.478 120.863 121.223 0.196 0.000 2.606 39 L HA 0.782 5.122 4.340 -0.000 0.000 0.148 39 L C 1.645 178.582 176.870 0.113 0.000 1.534 39 L CA -0.013 54.903 54.840 0.127 0.000 2.847 39 L CB -1.382 40.734 42.059 0.094 0.000 2.929 39 L HN 0.333 nan 8.230 nan 0.000 0.814 40 C N -1.570 117.756 119.300 0.044 0.000 2.967 40 C HA 0.617 5.077 4.460 -0.000 0.000 0.372 40 C C 1.788 176.690 174.990 -0.146 0.000 1.455 40 C CA -0.057 58.962 59.018 0.002 0.000 1.638 40 C CB 1.662 29.401 27.740 -0.001 0.000 2.096 40 C HN 0.890 nan 8.230 nan 0.000 0.466 41 R N 0.804 121.195 120.500 -0.183 0.000 2.173 41 R HA 0.218 4.558 4.340 -0.000 0.000 0.208 41 R C 1.339 177.503 176.300 -0.227 0.000 1.035 41 R CA 1.238 57.121 56.100 -0.363 0.000 1.004 41 R CB -0.631 29.518 30.300 -0.252 0.000 0.917 41 R HN 0.701 nan 8.270 nan 0.000 0.462 42 I N 2.026 122.524 120.570 -0.121 0.000 2.107 42 I HA -0.391 3.779 4.170 -0.000 0.000 0.204 42 I C 2.209 178.273 176.117 -0.088 0.000 1.033 42 I CA 1.272 62.526 61.300 -0.076 0.000 1.346 42 I CB -1.113 36.865 38.000 -0.037 0.000 1.111 42 I HN 0.407 nan 8.210 nan 0.000 0.395 43 C N 1.531 120.795 119.300 -0.061 0.000 2.201 43 C HA -0.340 4.120 4.460 -0.000 0.000 0.249 43 C C 2.618 177.552 174.990 -0.093 0.000 1.072 43 C CA 1.138 60.124 59.018 -0.052 0.000 1.812 43 C CB -1.988 25.730 27.740 -0.038 0.000 1.765 43 C HN 0.766 nan 8.230 nan 0.000 0.389 44 L N 2.254 123.379 121.223 -0.163 0.000 2.272 44 L HA -0.338 4.002 4.340 -0.000 0.000 0.233 44 L C 2.631 179.352 176.870 -0.249 0.000 1.125 44 L CA 3.202 57.875 54.840 -0.279 0.000 0.851 44 L CB -1.186 40.603 42.059 -0.450 0.000 0.933 44 L HN 0.695 nan 8.230 nan 0.000 0.452 45 R N -0.429 119.952 120.500 -0.198 0.000 2.127 45 R HA -0.224 4.116 4.340 -0.000 0.000 0.219 45 R C 2.173 178.476 176.300 0.006 0.000 1.133 45 R CA 1.855 57.857 56.100 -0.165 0.000 0.890 45 R CB -0.514 29.741 30.300 -0.075 0.000 0.804 45 R HN 0.669 nan 8.270 nan 0.000 0.443 46 E N 1.427 121.740 120.200 0.188 0.000 2.187 46 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 46 E C 1.919 178.605 176.600 0.143 0.000 1.004 46 E CA 1.381 57.933 56.400 0.252 0.000 0.813 46 E CB -0.653 29.089 29.700 0.071 0.000 0.736 46 E HN 0.302 nan 8.360 nan 0.000 0.468 47 L N 1.216 122.460 121.223 0.036 0.000 1.882 47 L HA -0.099 4.241 4.340 -0.000 0.000 0.222 47 L C 2.321 179.191 176.870 -0.001 0.000 1.095 47 L CA 2.242 57.082 54.840 -0.000 0.000 0.794 47 L CB -1.523 40.506 42.059 -0.051 0.000 0.886 47 L HN 0.314 nan 8.230 nan 0.000 0.429 48 A N -0.737 122.034 122.820 -0.082 0.000 2.067 48 A HA -0.318 4.002 4.320 -0.000 0.000 0.224 48 A C 1.960 179.514 177.584 -0.051 0.000 1.172 48 A CA 1.859 53.839 52.037 -0.095 0.000 0.662 48 A CB -1.260 17.621 19.000 -0.199 0.000 0.814 48 A HN 0.788 nan 8.150 nan 0.000 0.468 49 H N 0.051 119.089 119.070 -0.053 0.000 2.501 49 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 49 H C 1.954 177.269 175.328 -0.022 0.000 1.115 49 H CA 1.933 57.959 56.048 -0.037 0.000 1.242 49 H CB 0.145 29.885 29.762 -0.037 0.000 1.363 49 H HN 0.881 nan 8.280 nan 0.000 0.537 50 K N -2.625 117.835 120.400 0.100 0.000 2.354 50 K HA 0.268 4.588 4.320 -0.000 0.000 0.210 50 K C 1.618 178.241 176.600 0.039 0.000 1.184 50 K CA 0.806 57.129 56.287 0.061 0.000 0.880 50 K CB 0.855 33.383 32.500 0.047 0.000 1.328 50 K HN 0.098 nan 8.250 nan 0.000 0.466 51 G N 0.479 109.300 108.800 0.034 0.000 4.554 51 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.210 51 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.210 51 G C 0.392 175.318 174.900 0.043 0.000 0.674 51 G CA -0.338 44.783 45.100 0.035 0.000 0.801 51 G HN 0.043 nan 8.290 nan 0.000 0.555 52 Q N -0.134 119.691 119.800 0.041 0.000 2.561 52 Q HA 0.256 4.596 4.340 -0.000 0.000 0.217 52 Q C 0.363 176.411 176.000 0.080 0.000 0.980 52 Q CA 0.601 56.437 55.803 0.054 0.000 0.927 52 Q CB 0.144 28.908 28.738 0.045 0.000 0.980 52 Q HN 0.525 nan 8.270 nan 0.000 0.525 53 L N 0.047 121.312 121.223 0.071 0.000 2.563 53 L HA 0.486 4.826 4.340 -0.000 0.000 0.259 53 L C -2.948 173.978 176.870 0.093 0.000 1.034 53 L CA -2.150 52.757 54.840 0.112 0.000 0.899 53 L CB 1.424 43.495 42.059 0.021 0.000 1.159 53 L HN -0.182 nan 8.230 nan 0.000 0.456 54 P HA 0.387 nan 4.420 nan 0.000 0.279 54 P C 0.760 178.117 177.300 0.095 0.000 1.282 54 P CA 0.852 64.004 63.100 0.086 0.000 0.788 54 P CB 1.024 32.772 31.700 0.080 0.000 1.139 55 G N -1.419 107.421 108.800 0.066 0.000 2.480 55 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 55 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 55 G C 0.478 175.402 174.900 0.041 0.000 1.073 55 G CA 0.441 45.576 45.100 0.058 0.000 0.643 55 G HN 0.635 nan 8.290 nan 0.000 0.525 56 V N 0.829 120.767 119.914 0.039 0.000 3.625 56 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 56 V C 0.924 177.016 176.094 -0.004 0.000 1.112 56 V CA 0.929 63.230 62.300 0.001 0.000 1.173 56 V CB 1.355 33.155 31.823 -0.037 0.000 1.096 56 V HN 0.808 nan 8.190 nan 0.000 0.486 57 R N 1.278 121.767 120.500 -0.018 0.000 3.329 57 R HA 0.132 4.472 4.340 -0.000 0.000 0.251 57 R C -1.408 174.891 176.300 -0.002 0.000 1.023 57 R CA -0.812 55.286 56.100 -0.003 0.000 1.009 57 R CB 0.837 31.146 30.300 0.015 0.000 1.250 57 R HN 0.633 nan 8.270 nan 0.000 0.518 58 K N 2.116 122.516 120.400 0.000 0.000 2.160 58 K HA 0.054 4.374 4.320 -0.000 0.000 0.263 58 K C -0.081 176.554 176.600 0.059 0.000 1.120 58 K CA 0.284 56.574 56.287 0.006 0.000 1.115 58 K CB -0.110 32.397 32.500 0.013 0.000 0.971 58 K HN 0.579 nan 8.250 nan 0.000 0.400 59 A N 3.168 126.042 122.820 0.090 0.000 2.899 59 A HA -0.025 4.295 4.320 -0.000 0.000 0.290 59 A C 0.869 178.639 177.584 0.309 0.000 1.768 59 A CA 0.392 52.568 52.037 0.232 0.000 1.304 59 A CB -0.363 18.815 19.000 0.298 0.000 0.990 59 A HN 0.557 nan 8.150 nan 0.000 0.596 60 S N 1.236 117.097 115.700 0.268 0.000 2.719 60 S HA 0.817 5.287 4.470 -0.000 0.000 0.285 60 S C -0.481 174.399 174.600 0.467 0.000 1.137 60 S CA 0.482 58.793 58.200 0.184 0.000 1.012 60 S CB 0.664 63.920 63.200 0.092 0.000 1.134 60 S HN 1.888 nan 8.310 nan 0.000 0.544 61 W N 0.000 121.298 121.300 -0.004 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535