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 3oto_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 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 R N 1.219 121.742 120.500 0.039 0.000 2.459 3 R HA 0.490 4.830 4.340 -0.000 0.000 0.281 3 R C 0.897 177.219 176.300 0.036 0.000 1.050 3 R CA -0.467 55.654 56.100 0.034 0.000 1.055 3 R CB 0.758 31.079 30.300 0.034 0.000 1.045 3 R HN 0.596 nan 8.270 nan 0.000 0.495 4 K N 2.332 122.748 120.400 0.028 0.000 2.031 4 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 4 K C 1.801 178.417 176.600 0.027 0.000 1.049 4 K CA 1.372 57.673 56.287 0.024 0.000 0.939 4 K CB -0.100 32.410 32.500 0.017 0.000 0.717 4 K HN 0.694 nan 8.250 nan 0.000 0.438 5 A N 1.362 124.199 122.820 0.028 0.000 2.139 5 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 5 A C 1.570 179.180 177.584 0.043 0.000 1.159 5 A CA 1.183 53.238 52.037 0.030 0.000 0.662 5 A CB -0.297 18.721 19.000 0.029 0.000 0.796 5 A HN 0.135 nan 8.150 nan 0.000 0.463 6 L N -0.019 121.239 121.223 0.057 0.000 2.791 6 L HA 0.248 4.588 4.340 -0.000 0.000 0.239 6 L C -0.087 176.828 176.870 0.075 0.000 1.203 6 L CA 0.398 55.294 54.840 0.094 0.000 1.002 6 L CB -0.125 42.010 42.059 0.126 0.000 1.295 6 L HN 0.275 nan 8.230 nan 0.000 0.504 7 I N 2.151 122.740 120.570 0.032 0.000 2.517 7 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 7 I C 0.929 177.028 176.117 -0.030 0.000 1.149 7 I CA 0.326 61.627 61.300 0.001 0.000 1.189 7 I CB 0.173 38.178 38.000 0.007 0.000 1.641 7 I HN 0.242 nan 8.210 nan 0.000 0.560 8 E N 3.298 123.459 120.200 -0.065 0.000 3.582 8 E HA 0.097 4.447 4.350 -0.000 0.000 0.217 8 E C 0.602 177.106 176.600 -0.160 0.000 1.092 8 E CA -0.352 55.998 56.400 -0.084 0.000 1.365 8 E CB 0.615 30.283 29.700 -0.054 0.000 1.278 8 E HN 0.267 nan 8.360 nan 0.000 0.439 9 K N 0.891 121.184 120.400 -0.178 0.000 2.228 9 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 9 K C 1.161 177.690 176.600 -0.119 0.000 1.051 9 K CA 0.905 57.068 56.287 -0.207 0.000 0.960 9 K CB 0.124 32.513 32.500 -0.185 0.000 0.743 9 K HN 0.237 nan 8.250 nan 0.000 0.458 10 A N 1.467 124.237 122.820 -0.083 0.000 2.291 10 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 10 A C 0.467 178.018 177.584 -0.054 0.000 1.262 10 A CA -0.020 51.983 52.037 -0.057 0.000 0.867 10 A CB -0.297 18.678 19.000 -0.041 0.000 0.888 10 A HN 0.130 nan 8.150 nan 0.000 0.487 11 K N 0.997 121.355 120.400 -0.068 0.000 2.262 11 K HA 0.195 4.515 4.320 -0.000 0.000 0.288 11 K C 0.914 177.482 176.600 -0.052 0.000 1.090 11 K CA -0.361 55.891 56.287 -0.058 0.000 0.918 11 K CB 0.130 32.592 32.500 -0.065 0.000 1.139 11 K HN 0.441 nan 8.250 nan 0.000 0.462 12 R N 0.472 120.947 120.500 -0.042 0.000 2.191 12 R HA -0.184 4.156 4.340 -0.000 0.000 0.248 12 R C 0.638 176.915 176.300 -0.039 0.000 1.127 12 R CA 2.223 58.301 56.100 -0.037 0.000 0.943 12 R CB -0.520 29.761 30.300 -0.032 0.000 0.891 12 R HN 0.634 nan 8.270 nan 0.000 0.439 13 T N -1.986 112.542 114.554 -0.044 0.000 2.809 13 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 13 T C -2.063 172.603 174.700 -0.056 0.000 0.992 13 T CA -1.893 60.176 62.100 -0.050 0.000 0.957 13 T CB 2.436 71.267 68.868 -0.061 0.000 0.942 13 T HN -0.037 nan 8.240 nan 0.000 0.439 14 P HA 0.198 nan 4.420 nan 0.000 0.235 14 P C 0.564 177.834 177.300 -0.051 0.000 1.177 14 P CA 0.426 63.507 63.100 -0.031 0.000 0.785 14 P CB 0.298 32.000 31.700 0.002 0.000 0.885 15 K N -2.158 118.171 120.400 -0.119 0.000 7.759 15 K HA 0.008 4.328 4.320 -0.000 0.000 0.254 15 K C -1.128 175.206 176.600 -0.443 0.000 1.476 15 K CA 0.447 56.544 56.287 -0.316 0.000 1.160 15 K CB -1.450 30.866 32.500 -0.306 0.000 0.396 15 K HN -0.028 nan 8.250 nan 0.000 0.466 16 F N 3.523 123.484 119.950 0.019 0.000 2.411 16 F HA 0.432 4.959 4.527 -0.000 0.000 0.352 16 F C 1.439 177.250 175.800 0.019 0.000 1.123 16 F CA -0.299 57.711 58.000 0.017 0.000 1.044 16 F CB 1.771 40.782 39.000 0.018 0.000 1.135 16 F HN 0.285 nan 8.300 nan 0.000 0.461 17 K N 1.571 122.072 120.400 0.168 0.000 1.989 17 K HA -0.287 4.033 4.320 -0.000 0.000 0.230 17 K C 1.331 177.990 176.600 0.098 0.000 0.983 17 K CA 2.827 59.174 56.287 0.100 0.000 1.003 17 K CB -0.556 31.996 32.500 0.086 0.000 0.756 17 K HN 0.568 nan 8.250 nan 0.000 0.465 18 V N -0.212 119.764 119.914 0.103 0.000 3.451 18 V HA 0.118 4.238 4.120 -0.000 0.000 0.332 18 V C 1.286 177.445 176.094 0.108 0.000 1.198 18 V CA 0.909 63.260 62.300 0.085 0.000 1.317 18 V CB -0.526 31.333 31.823 0.060 0.000 1.117 18 V HN 0.355 nan 8.190 nan 0.000 0.421 19 R N 0.524 121.109 120.500 0.140 0.000 2.362 19 R HA 0.519 4.859 4.340 -0.000 0.000 0.227 19 R C 0.884 177.308 176.300 0.206 0.000 0.905 19 R CA 0.491 56.694 56.100 0.171 0.000 1.067 19 R CB 0.295 30.719 30.300 0.207 0.000 1.078 19 R HN 0.641 nan 8.270 nan 0.000 0.516 20 A N 0.967 123.872 122.820 0.142 0.000 2.354 20 A HA 0.366 4.686 4.320 -0.000 0.000 0.269 20 A C -0.920 176.768 177.584 0.172 0.000 1.109 20 A CA -0.404 51.686 52.037 0.088 0.000 0.800 20 A CB 0.099 19.105 19.000 0.010 0.000 1.045 20 A HN 0.383 nan 8.150 nan 0.000 0.489 21 Y N -0.656 119.659 120.300 0.026 0.000 2.570 21 Y HA 0.742 5.292 4.550 -0.000 0.000 0.345 21 Y C 0.178 176.093 175.900 0.027 0.000 1.014 21 Y CA -1.147 56.969 58.100 0.026 0.000 1.063 21 Y CB 0.897 39.373 38.460 0.026 0.000 1.272 21 Y HN 0.499 nan 8.280 nan 0.000 0.477 22 T N 2.916 117.570 114.554 0.167 0.000 2.780 22 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 22 T C -0.533 174.243 174.700 0.127 0.000 0.949 22 T CA -0.561 61.594 62.100 0.092 0.000 1.074 22 T CB -0.038 68.886 68.868 0.093 0.000 0.910 22 T HN 0.733 nan 8.240 nan 0.000 0.501 23 R N 3.048 123.588 120.500 0.067 0.000 2.637 23 R HA 0.393 4.733 4.340 -0.000 0.000 0.291 23 R C -0.258 176.086 176.300 0.072 0.000 0.963 23 R CA -0.807 55.344 56.100 0.084 0.000 0.901 23 R CB 1.430 31.760 30.300 0.051 0.000 1.160 23 R HN 0.744 nan 8.270 nan 0.000 0.457 24 C N 3.594 122.944 119.300 0.084 0.000 2.592 24 C HA -0.036 4.424 4.460 -0.000 0.000 0.408 24 C C 2.402 177.424 174.990 0.053 0.000 1.436 24 C CA -0.098 58.966 59.018 0.077 0.000 1.595 24 C CB -0.708 27.075 27.740 0.072 0.000 2.487 24 C HN 0.779 nan 8.230 nan 0.000 0.610 25 V N 7.242 127.187 119.914 0.051 0.000 2.221 25 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 25 V C 2.527 178.636 176.094 0.025 0.000 1.043 25 V CA 2.562 64.881 62.300 0.032 0.000 0.996 25 V CB -0.697 31.145 31.823 0.032 0.000 0.636 25 V HN 1.008 nan 8.190 nan 0.000 0.454 26 R N -0.482 120.033 120.500 0.025 0.000 2.057 26 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 26 R C 2.161 178.472 176.300 0.018 0.000 1.136 26 R CA 2.287 58.397 56.100 0.018 0.000 0.952 26 R CB -1.182 29.126 30.300 0.013 0.000 0.848 26 R HN 0.698 nan 8.270 nan 0.000 0.430 27 c N 0.880 119.493 118.600 0.021 0.000 2.466 27 c HA 0.194 4.764 4.570 -0.000 0.000 0.283 27 c C 1.341 175.448 174.090 0.028 0.000 1.472 27 c CA 0.253 56.594 56.329 0.021 0.000 1.765 27 c CB -1.514 41.007 42.510 0.019 0.000 1.724 27 c HN 0.769 nan 8.230 nan 0.000 0.560 28 G N 1.505 110.325 108.800 0.033 0.000 2.371 28 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 28 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 28 G C 0.025 174.955 174.900 0.050 0.000 1.014 28 G CA 0.567 45.690 45.100 0.038 0.000 1.097 28 G HN 0.602 nan 8.290 nan 0.000 0.512 29 R N -0.478 120.058 120.500 0.061 0.000 2.730 29 R HA 0.909 5.249 4.340 -0.000 0.000 0.228 29 R C 1.289 177.646 176.300 0.096 0.000 1.312 29 R CA 0.533 56.676 56.100 0.071 0.000 1.093 29 R CB 0.764 31.106 30.300 0.070 0.000 1.583 29 R HN 0.596 nan 8.270 nan 0.000 0.535 30 A N -0.303 122.576 122.820 0.099 0.000 1.852 30 A HA 0.354 4.674 4.320 -0.000 0.000 0.205 30 A C -0.343 177.305 177.584 0.108 0.000 1.757 30 A CA -0.114 51.999 52.037 0.126 0.000 1.088 30 A CB 0.119 19.181 19.000 0.104 0.000 1.079 30 A HN 0.473 nan 8.150 nan 0.000 0.524 31 R N -0.248 120.300 120.500 0.080 0.000 2.486 31 R HA 0.634 4.974 4.340 -0.000 0.000 0.286 31 R C 0.044 176.401 176.300 0.095 0.000 0.999 31 R CA 0.094 56.237 56.100 0.072 0.000 0.993 31 R CB 0.882 31.210 30.300 0.048 0.000 1.084 31 R HN 0.209 nan 8.270 nan 0.000 0.487 32 S N -0.976 114.787 115.700 0.105 0.000 3.261 32 S HA -0.143 4.327 4.470 -0.000 0.000 0.287 32 S C 0.357 175.107 174.600 0.251 0.000 1.281 32 S CA 0.940 59.234 58.200 0.157 0.000 1.053 32 S CB -1.560 61.727 63.200 0.146 0.000 1.251 32 S HN 0.619 nan 8.310 nan 0.000 0.659 33 V N 0.417 120.453 119.914 0.204 0.000 2.479 33 V HA 0.498 4.618 4.120 -0.000 0.000 0.281 33 V C 0.669 176.957 176.094 0.322 0.000 1.031 33 V CA -0.730 61.718 62.300 0.247 0.000 1.038 33 V CB -0.266 31.658 31.823 0.168 0.000 0.981 33 V HN 0.214 nan 8.190 nan 0.000 0.478 34 Y N 4.328 124.710 120.300 0.137 0.000 2.258 34 Y HA 0.404 4.954 4.550 -0.000 0.000 0.345 34 Y C 1.633 177.619 175.900 0.143 0.000 1.303 34 Y CA -0.645 57.557 58.100 0.170 0.000 1.537 34 Y CB 0.677 39.313 38.460 0.293 0.000 1.383 34 Y HN 0.604 nan 8.280 nan 0.000 0.606 35 R N -0.227 120.415 120.500 0.236 0.000 2.394 35 R HA 0.065 4.405 4.340 -0.000 0.000 0.220 35 R C 1.482 177.845 176.300 0.104 0.000 0.887 35 R CA 0.098 56.276 56.100 0.130 0.000 1.034 35 R CB 0.073 30.410 30.300 0.063 0.000 1.179 35 R HN 0.611 nan 8.270 nan 0.000 0.561 36 F N -0.012 119.912 119.950 -0.044 0.000 2.335 36 F HA 0.081 4.608 4.527 -0.000 0.000 0.296 36 F C 1.030 176.580 175.800 -0.417 0.000 1.091 36 F CA 1.315 59.142 58.000 -0.289 0.000 1.399 36 F CB 0.305 39.020 39.000 -0.475 0.000 1.067 36 F HN -0.163 nan 8.300 nan 0.000 0.520 37 F N -0.735 119.347 119.950 0.221 0.000 2.653 37 F HA 0.352 4.879 4.527 -0.000 0.000 0.288 37 F C 1.924 177.754 175.800 0.050 0.000 1.121 37 F CA 0.531 58.583 58.000 0.087 0.000 1.384 37 F CB -0.108 38.970 39.000 0.130 0.000 1.115 37 F HN -0.067 nan 8.300 nan 0.000 0.599 38 G N 1.604 110.564 108.800 0.267 0.000 2.136 38 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 38 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 38 G C -0.279 174.724 174.900 0.172 0.000 0.989 38 G CA -0.120 45.083 45.100 0.173 0.000 0.682 38 G HN 0.254 nan 8.290 nan 0.000 0.522 39 L N 0.791 122.145 121.223 0.218 0.000 2.356 39 L HA 0.482 4.822 4.340 -0.000 0.000 0.277 39 L C 1.562 178.487 176.870 0.092 0.000 0.996 39 L CA -1.161 53.748 54.840 0.115 0.000 0.822 39 L CB 1.659 43.743 42.059 0.042 0.000 1.256 39 L HN 0.462 nan 8.230 nan 0.000 0.413 40 C N 0.874 120.223 119.300 0.081 0.000 2.692 40 C HA 0.054 4.514 4.460 -0.000 0.000 0.409 40 C C 2.136 177.126 174.990 0.000 0.000 1.284 40 C CA -0.431 58.637 59.018 0.084 0.000 1.909 40 C CB -0.109 27.672 27.740 0.068 0.000 2.713 40 C HN 1.095 nan 8.230 nan 0.000 0.649 41 R N 2.271 122.787 120.500 0.028 0.000 2.140 41 R HA -0.237 4.103 4.340 -0.000 0.000 0.250 41 R C 1.626 177.880 176.300 -0.077 0.000 1.150 41 R CA 2.707 58.779 56.100 -0.048 0.000 0.966 41 R CB -0.805 29.522 30.300 0.046 0.000 0.869 41 R HN 0.910 nan 8.270 nan 0.000 0.445 42 I N -0.344 120.209 120.570 -0.029 0.000 2.141 42 I HA -0.153 4.017 4.170 -0.000 0.000 0.236 42 I C 2.198 178.287 176.117 -0.047 0.000 1.071 42 I CA 1.134 62.418 61.300 -0.026 0.000 1.345 42 I CB -1.208 36.792 38.000 -0.000 0.000 1.066 42 I HN 0.150 nan 8.210 nan 0.000 0.406 43 c N 1.657 120.236 118.600 -0.035 0.000 2.385 43 c HA -0.201 4.369 4.570 -0.000 0.000 0.275 43 c C 2.855 176.887 174.090 -0.096 0.000 1.199 43 c CA 0.721 57.026 56.329 -0.041 0.000 1.782 43 c CB -1.622 40.879 42.510 -0.015 0.000 2.068 43 c HN 0.624 nan 8.230 nan 0.000 0.471 44 L N 1.493 122.623 121.223 -0.155 0.000 1.944 44 L HA -0.187 4.153 4.340 -0.000 0.000 0.218 44 L C 2.774 179.477 176.870 -0.278 0.000 1.075 44 L CA 2.353 57.017 54.840 -0.293 0.000 0.767 44 L CB -1.201 40.605 42.059 -0.422 0.000 0.890 44 L HN 0.380 nan 8.230 nan 0.000 0.434 45 R N -0.277 120.093 120.500 -0.217 0.000 2.081 45 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 45 R C 2.116 178.365 176.300 -0.085 0.000 1.131 45 R CA 1.604 57.585 56.100 -0.199 0.000 0.960 45 R CB -0.114 30.132 30.300 -0.090 0.000 0.856 45 R HN 0.532 nan 8.270 nan 0.000 0.436 46 E N 0.365 120.554 120.200 -0.017 0.000 2.070 46 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 46 E C 1.740 178.345 176.600 0.009 0.000 1.004 46 E CA 1.583 58.004 56.400 0.035 0.000 0.805 46 E CB -0.146 29.558 29.700 0.007 0.000 0.744 46 E HN 0.418 nan 8.360 nan 0.000 0.451 47 L N -0.141 121.046 121.223 -0.061 0.000 2.591 47 L HA 0.133 4.473 4.340 -0.000 0.000 0.228 47 L C 2.107 178.905 176.870 -0.119 0.000 1.133 47 L CA -0.052 54.746 54.840 -0.071 0.000 0.880 47 L CB -0.029 41.983 42.059 -0.079 0.000 1.033 47 L HN 0.096 nan 8.230 nan 0.000 0.450 48 A N -0.606 122.095 122.820 -0.197 0.000 1.911 48 A HA -0.093 4.227 4.320 -0.000 0.000 0.212 48 A C 2.091 179.524 177.584 -0.252 0.000 1.189 48 A CA 0.687 52.546 52.037 -0.296 0.000 0.639 48 A CB -0.400 18.331 19.000 -0.448 0.000 0.839 48 A HN 0.354 nan 8.150 nan 0.000 0.449 49 H N 0.460 119.495 119.070 -0.059 0.000 2.363 49 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 49 H C 0.704 176.015 175.328 -0.028 0.000 1.074 49 H CA 1.243 57.269 56.048 -0.037 0.000 1.354 49 H CB -0.146 29.596 29.762 -0.033 0.000 1.397 49 H HN 0.426 nan 8.280 nan 0.000 0.516 50 K N 1.175 121.627 120.400 0.087 0.000 2.743 50 K HA 0.059 4.379 4.320 -0.000 0.000 0.219 50 K C 0.582 177.192 176.600 0.016 0.000 1.003 50 K CA 0.236 56.549 56.287 0.043 0.000 1.156 50 K CB -0.191 32.326 32.500 0.029 0.000 0.932 50 K HN 0.323 nan 8.250 nan 0.000 0.490 51 G N 2.200 111.005 108.800 0.009 0.000 2.412 51 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.297 51 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.297 51 G C 0.260 175.160 174.900 0.000 0.000 0.965 51 G CA 0.428 45.530 45.100 0.003 0.000 1.134 51 G HN 0.559 nan 8.290 nan 0.000 0.511 52 Q N -1.357 118.435 119.800 -0.014 0.000 2.164 52 Q HA 0.284 4.624 4.340 -0.000 0.000 0.226 52 Q C 0.815 176.815 176.000 -0.000 0.000 0.813 52 Q CA -0.059 55.741 55.803 -0.005 0.000 0.978 52 Q CB 0.850 29.583 28.738 -0.009 0.000 1.149 52 Q HN 0.587 nan 8.270 nan 0.000 0.489 53 L N 2.547 123.760 121.223 -0.017 0.000 2.435 53 L HA 0.425 4.765 4.340 -0.000 0.000 0.253 53 L C -2.402 174.515 176.870 0.078 0.000 1.087 53 L CA -1.824 53.030 54.840 0.023 0.000 0.950 53 L CB 0.303 42.279 42.059 -0.138 0.000 1.304 53 L HN -0.213 nan 8.230 nan 0.000 0.453 54 P HA -0.049 nan 4.420 nan 0.000 0.266 54 P C 1.155 178.519 177.300 0.106 0.000 1.180 54 P CA 0.986 64.136 63.100 0.084 0.000 0.765 54 P CB 0.671 32.421 31.700 0.082 0.000 0.806 55 G N 0.383 109.227 108.800 0.074 0.000 2.270 55 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.268 55 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.268 55 G C 0.299 175.239 174.900 0.068 0.000 0.982 55 G CA 0.248 45.391 45.100 0.071 0.000 0.628 55 G HN 0.592 nan 8.290 nan 0.000 0.544 56 V N 1.175 121.131 119.914 0.070 0.000 2.585 56 V HA 0.513 4.633 4.120 -0.000 0.000 0.296 56 V C 1.064 177.164 176.094 0.008 0.000 1.035 56 V CA 0.967 63.290 62.300 0.039 0.000 1.084 56 V CB 1.304 33.120 31.823 -0.010 0.000 0.953 56 V HN 0.594 nan 8.190 nan 0.000 0.483 57 R N 3.465 123.970 120.500 0.010 0.000 3.474 57 R HA 0.628 4.968 4.340 -0.000 0.000 0.224 57 R C -0.939 175.369 176.300 0.013 0.000 1.554 57 R CA -0.956 55.152 56.100 0.014 0.000 0.952 57 R CB 1.281 31.599 30.300 0.030 0.000 1.691 57 R HN 0.553 nan 8.270 nan 0.000 0.512 58 K N 0.273 120.697 120.400 0.040 0.000 2.578 58 K HA 0.434 4.754 4.320 -0.000 0.000 0.250 58 K C -1.181 175.478 176.600 0.098 0.000 0.955 58 K CA -0.490 55.831 56.287 0.057 0.000 0.825 58 K CB 2.152 34.683 32.500 0.053 0.000 1.151 58 K HN 0.629 nan 8.250 nan 0.000 0.432 59 A N 1.788 124.699 122.820 0.150 0.000 2.346 59 A HA 0.618 4.938 4.320 -0.000 0.000 0.255 59 A C -0.383 177.350 177.584 0.248 0.000 1.113 59 A CA 0.001 52.211 52.037 0.288 0.000 0.798 59 A CB 0.258 19.568 19.000 0.516 0.000 1.073 59 A HN 0.813 nan 8.150 nan 0.000 0.502 60 S N -1.620 114.330 115.700 0.417 0.000 2.720 60 S HA 0.446 4.916 4.470 -0.000 0.000 0.318 60 S C -1.009 173.795 174.600 0.339 0.000 0.872 60 S CA -0.223 58.060 58.200 0.138 0.000 0.794 60 S CB -1.024 62.205 63.200 0.048 0.000 1.009 60 S HN 2.208 nan 8.310 nan 0.000 0.491 61 W N 0.000 121.303 121.300 0.005 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.347 57.345 0.004 0.000 1.226 61 W CB 0.000 29.462 29.460 0.003 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535