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 2wdg_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 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 R N -0.091 120.426 120.500 0.027 0.000 2.531 3 R HA 0.209 4.549 4.340 -0.000 0.000 0.316 3 R C 1.016 177.337 176.300 0.035 0.000 0.955 3 R CA 0.589 56.708 56.100 0.033 0.000 1.120 3 R CB 0.236 30.553 30.300 0.027 0.000 1.361 3 R HN 0.357 nan 8.270 nan 0.000 0.534 4 K N 0.470 120.888 120.400 0.030 0.000 2.225 4 K HA 0.276 4.596 4.320 -0.000 0.000 0.204 4 K C 1.573 178.191 176.600 0.029 0.000 1.047 4 K CA 1.331 57.634 56.287 0.027 0.000 0.970 4 K CB -0.109 32.403 32.500 0.020 0.000 0.939 4 K HN 0.071 nan 8.250 nan 0.000 0.472 5 A N 0.825 123.662 122.820 0.029 0.000 2.186 5 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 5 A C 1.905 179.514 177.584 0.042 0.000 1.159 5 A CA 1.231 53.286 52.037 0.030 0.000 0.680 5 A CB -0.594 18.423 19.000 0.028 0.000 0.787 5 A HN 0.325 nan 8.150 nan 0.000 0.467 6 L N -0.799 120.457 121.223 0.054 0.000 2.286 6 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 6 L C 2.398 179.318 176.870 0.083 0.000 1.068 6 L CA 0.878 55.769 54.840 0.086 0.000 0.811 6 L CB -0.354 41.766 42.059 0.101 0.000 0.989 6 L HN 0.589 nan 8.230 nan 0.000 0.467 7 I N -2.444 118.164 120.570 0.063 0.000 2.567 7 I HA -0.202 3.968 4.170 -0.000 0.000 0.257 7 I C 2.145 178.276 176.117 0.024 0.000 1.184 7 I CA 1.310 62.641 61.300 0.052 0.000 1.451 7 I CB -0.204 37.821 38.000 0.041 0.000 1.089 7 I HN 0.207 nan 8.210 nan 0.000 0.441 8 E N 2.016 122.228 120.200 0.019 0.000 2.038 8 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 8 E C 2.172 178.764 176.600 -0.013 0.000 0.967 8 E CA 1.006 57.408 56.400 0.002 0.000 0.816 8 E CB -0.139 29.565 29.700 0.007 0.000 0.784 8 E HN 0.384 nan 8.360 nan 0.000 0.456 9 K N -0.008 120.392 120.400 -0.000 0.000 2.286 9 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 9 K C 1.619 178.178 176.600 -0.069 0.000 1.045 9 K CA 1.147 57.428 56.287 -0.011 0.000 0.935 9 K CB -0.177 32.339 32.500 0.027 0.000 0.737 9 K HN 0.171 nan 8.250 nan 0.000 0.460 10 A N 0.699 123.462 122.820 -0.095 0.000 2.168 10 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 10 A C 1.530 178.966 177.584 -0.248 0.000 1.152 10 A CA 1.057 52.922 52.037 -0.288 0.000 0.716 10 A CB -0.076 18.814 19.000 -0.182 0.000 0.794 10 A HN 0.323 nan 8.150 nan 0.000 0.465 11 K N -0.655 119.667 120.400 -0.129 0.000 2.168 11 K HA 0.084 4.404 4.320 -0.000 0.000 0.201 11 K C 0.120 176.668 176.600 -0.086 0.000 1.049 11 K CA 0.187 56.416 56.287 -0.095 0.000 0.974 11 K CB 0.117 32.584 32.500 -0.055 0.000 0.792 11 K HN 0.174 nan 8.250 nan 0.000 0.463 12 R N 1.940 122.396 120.500 -0.073 0.000 2.357 12 R HA 0.045 4.386 4.340 -0.000 0.000 0.330 12 R C 0.664 176.921 176.300 -0.072 0.000 1.102 12 R CA 0.207 56.270 56.100 -0.061 0.000 0.974 12 R CB 0.099 30.372 30.300 -0.044 0.000 1.002 12 R HN 0.105 nan 8.270 nan 0.000 0.463 13 T N 3.145 117.657 114.554 -0.070 0.000 2.904 13 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 13 T C -0.857 173.803 174.700 -0.068 0.000 1.059 13 T CA 0.415 62.474 62.100 -0.068 0.000 1.137 13 T CB -0.502 68.332 68.868 -0.057 0.000 0.879 13 T HN 0.444 nan 8.240 nan 0.000 0.467 14 P HA -0.244 nan 4.420 nan 0.000 0.229 14 P C 0.499 177.700 177.300 -0.164 0.000 0.812 14 P CA 1.776 64.817 63.100 -0.098 0.000 1.111 14 P CB -0.054 31.599 31.700 -0.078 0.000 0.658 15 K N -0.942 119.355 120.400 -0.172 0.000 2.087 15 K HA 0.234 4.554 4.320 -0.000 0.000 0.255 15 K C 0.264 176.727 176.600 -0.228 0.000 0.988 15 K CA -0.857 55.212 56.287 -0.363 0.000 0.915 15 K CB -0.135 32.230 32.500 -0.225 0.000 1.043 15 K HN 0.002 nan 8.250 nan 0.000 0.457 16 F N 1.563 121.517 119.950 0.006 0.000 1.934 16 F HA -0.280 4.247 4.527 -0.000 0.000 0.474 16 F C 1.733 177.539 175.800 0.010 0.000 0.816 16 F CA 0.600 58.606 58.000 0.009 0.000 0.999 16 F CB -0.735 38.273 39.000 0.014 0.000 0.776 16 F HN 0.563 nan 8.300 nan 0.000 0.504 17 K N 0.617 121.092 120.400 0.125 0.000 2.366 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 17 K C 1.329 177.988 176.600 0.099 0.000 1.045 17 K CA 1.740 58.074 56.287 0.078 0.000 0.934 17 K CB -0.498 32.034 32.500 0.053 0.000 0.746 17 K HN 0.528 nan 8.250 nan 0.000 0.470 18 V N 1.690 121.687 119.914 0.140 0.000 2.343 18 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 18 V C 2.239 178.415 176.094 0.136 0.000 1.051 18 V CA 1.859 64.229 62.300 0.117 0.000 1.036 18 V CB -0.630 31.252 31.823 0.100 0.000 0.654 18 V HN 0.387 nan 8.190 nan 0.000 0.451 19 R N 0.551 121.150 120.500 0.165 0.000 2.377 19 R HA 0.099 4.439 4.340 -0.000 0.000 0.207 19 R C 0.969 177.361 176.300 0.153 0.000 1.075 19 R CA 0.517 56.730 56.100 0.187 0.000 1.035 19 R CB -0.411 30.001 30.300 0.187 0.000 0.857 19 R HN 0.537 nan 8.270 nan 0.000 0.475 20 A N 1.202 124.071 122.820 0.081 0.000 2.351 20 A HA 0.388 4.708 4.320 -0.000 0.000 0.257 20 A C -0.402 177.240 177.584 0.097 0.000 1.087 20 A CA -0.115 51.905 52.037 -0.028 0.000 0.798 20 A CB 0.131 19.124 19.000 -0.012 0.000 1.033 20 A HN 0.368 nan 8.150 nan 0.000 0.488 21 Y N -1.708 118.610 120.300 0.030 0.000 2.583 21 Y HA 0.501 5.051 4.550 -0.000 0.000 0.330 21 Y C 0.228 176.147 175.900 0.031 0.000 1.185 21 Y CA -0.726 57.391 58.100 0.029 0.000 1.107 21 Y CB -0.066 38.411 38.460 0.027 0.000 1.344 21 Y HN 0.913 nan 8.280 nan 0.000 0.463 22 T N 0.049 114.767 114.554 0.273 0.000 2.636 22 T HA 0.309 4.659 4.350 -0.000 0.000 0.348 22 T C 0.022 174.879 174.700 0.262 0.000 1.076 22 T CA 0.359 62.576 62.100 0.195 0.000 1.064 22 T CB 0.526 69.486 68.868 0.154 0.000 0.995 22 T HN 1.037 nan 8.240 nan 0.000 0.547 23 R N -0.409 120.192 120.500 0.169 0.000 2.446 23 R HA 0.190 4.530 4.340 -0.000 0.000 0.194 23 R C -0.391 175.973 176.300 0.106 0.000 1.204 23 R CA -0.081 56.114 56.100 0.158 0.000 0.763 23 R CB -0.718 29.675 30.300 0.155 0.000 1.430 23 R HN 1.140 nan 8.270 nan 0.000 0.339 24 C N 3.080 122.444 119.300 0.107 0.000 1.439 24 C HA -0.121 4.339 4.460 -0.000 0.000 0.458 24 C C 2.174 177.206 174.990 0.069 0.000 1.453 24 C CA 0.663 59.736 59.018 0.092 0.000 1.683 24 C CB -0.666 27.122 27.740 0.081 0.000 3.038 24 C HN 0.658 nan 8.230 nan 0.000 0.548 25 V N 7.946 127.899 119.914 0.065 0.000 2.217 25 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 25 V C 2.435 178.551 176.094 0.037 0.000 1.050 25 V CA 2.966 65.294 62.300 0.047 0.000 1.007 25 V CB -1.011 30.840 31.823 0.047 0.000 0.639 25 V HN 1.032 nan 8.190 nan 0.000 0.452 26 R N 1.368 121.888 120.500 0.033 0.000 2.127 26 R HA -0.107 4.233 4.340 -0.000 0.000 0.219 26 R C 1.565 177.881 176.300 0.028 0.000 1.133 26 R CA 1.424 57.539 56.100 0.025 0.000 0.890 26 R CB -1.435 28.876 30.300 0.018 0.000 0.804 26 R HN 0.626 nan 8.270 nan 0.000 0.443 27 C N 0.839 120.157 119.300 0.029 0.000 2.593 27 C HA 0.583 5.043 4.460 -0.000 0.000 0.409 27 C C 1.716 176.732 174.990 0.043 0.000 1.304 27 C CA -0.704 58.333 59.018 0.032 0.000 2.007 27 C CB 0.405 28.161 27.740 0.028 0.000 2.614 27 C HN 0.654 nan 8.230 nan 0.000 0.585 28 G N 2.308 111.135 108.800 0.044 0.000 2.894 28 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.203 28 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.203 28 G C 0.774 175.715 174.900 0.069 0.000 1.173 28 G CA -0.107 45.028 45.100 0.059 0.000 0.854 28 G HN 0.915 nan 8.290 nan 0.000 0.510 29 R N -0.471 120.066 120.500 0.062 0.000 2.587 29 R HA 0.180 4.520 4.340 -0.000 0.000 0.268 29 R C 1.247 177.595 176.300 0.080 0.000 0.978 29 R CA 0.930 57.068 56.100 0.064 0.000 1.097 29 R CB 0.509 30.849 30.300 0.067 0.000 0.917 29 R HN 0.126 nan 8.270 nan 0.000 0.414 30 A N 4.443 127.298 122.820 0.058 0.000 2.026 30 A HA 0.256 4.576 4.320 -0.000 0.000 0.198 30 A C 0.216 177.817 177.584 0.029 0.000 1.390 30 A CA 0.102 52.168 52.037 0.049 0.000 0.915 30 A CB 0.271 19.259 19.000 -0.021 0.000 0.974 30 A HN 0.553 nan 8.150 nan 0.000 0.477 31 R N 0.066 120.579 120.500 0.021 0.000 2.500 31 R HA 0.443 4.783 4.340 -0.000 0.000 0.277 31 R C -0.188 176.141 176.300 0.048 0.000 1.026 31 R CA 0.311 56.422 56.100 0.018 0.000 1.058 31 R CB 0.926 31.229 30.300 0.005 0.000 1.078 31 R HN 0.361 nan 8.270 nan 0.000 0.509 32 S N 0.518 116.244 115.700 0.043 0.000 3.477 32 S HA -0.128 4.342 4.470 -0.000 0.000 0.426 32 S C -0.638 174.059 174.600 0.161 0.000 0.874 32 S CA 0.296 58.542 58.200 0.078 0.000 1.341 32 S CB -0.842 62.419 63.200 0.103 0.000 0.917 32 S HN 0.480 nan 8.310 nan 0.000 0.607 33 V N 2.794 122.793 119.914 0.141 0.000 2.445 33 V HA 0.515 4.635 4.120 -0.000 0.000 0.283 33 V C -0.313 175.930 176.094 0.249 0.000 1.014 33 V CA -1.125 61.314 62.300 0.231 0.000 0.852 33 V CB 0.548 32.468 31.823 0.163 0.000 1.021 33 V HN 0.427 nan 8.190 nan 0.000 0.435 34 Y N 4.815 125.205 120.300 0.150 0.000 2.730 34 Y HA 0.200 4.750 4.550 0.000 0.000 0.354 34 Y C 2.030 178.066 175.900 0.227 0.000 1.139 34 Y CA -0.383 57.840 58.100 0.204 0.000 1.516 34 Y CB 0.283 38.924 38.460 0.302 0.000 1.204 34 Y HN 0.761 nan 8.280 nan 0.000 0.520 35 R N 1.017 121.670 120.500 0.256 0.000 2.154 35 R HA -0.298 4.042 4.340 -0.000 0.000 0.248 35 R C 1.715 178.151 176.300 0.226 0.000 1.155 35 R CA 2.034 58.252 56.100 0.197 0.000 0.979 35 R CB -0.930 29.447 30.300 0.129 0.000 0.869 35 R HN 0.587 nan 8.270 nan 0.000 0.452 36 F N 0.551 120.580 119.950 0.131 0.000 2.234 36 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 36 F C 1.306 177.094 175.800 -0.020 0.000 1.087 36 F CA 1.003 59.023 58.000 0.033 0.000 1.340 36 F CB 0.081 39.083 39.000 0.002 0.000 1.031 36 F HN -0.079 nan 8.300 nan 0.000 0.500 37 F N -0.072 120.070 119.950 0.321 0.000 2.717 37 F HA 0.329 4.856 4.527 0.000 0.000 0.297 37 F C 2.052 177.892 175.800 0.066 0.000 1.113 37 F CA 0.584 58.676 58.000 0.153 0.000 1.319 37 F CB 0.116 39.247 39.000 0.218 0.000 1.097 37 F HN 0.086 nan 8.300 nan 0.000 0.595 38 G N 0.951 109.921 108.800 0.284 0.000 2.220 38 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.269 38 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.269 38 G C 0.677 175.679 174.900 0.170 0.000 0.977 38 G CA 0.857 46.063 45.100 0.177 0.000 0.634 38 G HN 0.318 nan 8.290 nan 0.000 0.539 39 L N -0.429 120.915 121.223 0.201 0.000 2.985 39 L HA 0.724 5.064 4.340 -0.000 0.000 0.201 39 L C 1.663 178.615 176.870 0.136 0.000 1.291 39 L CA -0.369 54.533 54.840 0.104 0.000 1.141 39 L CB 0.529 42.575 42.059 -0.021 0.000 2.131 39 L HN 0.655 nan 8.230 nan 0.000 0.538 40 C N -1.953 117.388 119.300 0.070 0.000 3.161 40 C HA 0.467 4.927 4.460 -0.000 0.000 0.330 40 C C 1.428 176.444 174.990 0.043 0.000 1.396 40 C CA -0.793 58.296 59.018 0.119 0.000 1.536 40 C CB 1.534 29.325 27.740 0.084 0.000 1.978 40 C HN 0.873 nan 8.230 nan 0.000 0.454 41 R N 1.028 121.596 120.500 0.113 0.000 2.091 41 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 41 R C 1.466 177.748 176.300 -0.030 0.000 1.136 41 R CA 2.370 58.498 56.100 0.047 0.000 0.959 41 R CB -0.620 29.762 30.300 0.136 0.000 0.856 41 R HN 0.808 nan 8.270 nan 0.000 0.437 42 I N 0.914 121.484 120.570 -0.001 0.000 2.130 42 I HA -0.247 3.923 4.170 -0.000 0.000 0.232 42 I C 2.440 178.534 176.117 -0.039 0.000 1.064 42 I CA 1.067 62.361 61.300 -0.010 0.000 1.338 42 I CB -0.824 37.181 38.000 0.008 0.000 1.084 42 I HN 0.229 nan 8.210 nan 0.000 0.404 43 C N 1.172 120.452 119.300 -0.033 0.000 2.369 43 C HA -0.226 4.234 4.460 -0.000 0.000 0.273 43 C C 2.808 177.728 174.990 -0.116 0.000 1.172 43 C CA 1.315 60.303 59.018 -0.050 0.000 1.791 43 C CB -1.373 26.349 27.740 -0.029 0.000 2.086 43 C HN 0.607 nan 8.230 nan 0.000 0.459 44 L N 2.098 123.206 121.223 -0.191 0.000 1.976 44 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 44 L C 2.592 179.288 176.870 -0.291 0.000 1.071 44 L CA 2.455 57.078 54.840 -0.362 0.000 0.746 44 L CB -1.363 40.380 42.059 -0.527 0.000 0.890 44 L HN 0.344 nan 8.230 nan 0.000 0.432 45 R N -0.434 119.944 120.500 -0.203 0.000 2.119 45 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 45 R C 2.137 178.411 176.300 -0.043 0.000 1.146 45 R CA 2.074 58.088 56.100 -0.143 0.000 0.962 45 R CB -0.319 29.962 30.300 -0.033 0.000 0.863 45 R HN 0.672 nan 8.270 nan 0.000 0.442 46 E N 0.428 120.628 120.200 -0.000 0.000 2.007 46 E HA -0.244 4.106 4.350 -0.000 0.000 0.203 46 E C 2.132 178.746 176.600 0.024 0.000 1.020 46 E CA 1.941 58.372 56.400 0.052 0.000 0.845 46 E CB -0.311 29.394 29.700 0.008 0.000 0.779 46 E HN 0.306 nan 8.360 nan 0.000 0.466 47 L N 0.756 121.951 121.223 -0.047 0.000 1.997 47 L HA -0.304 4.035 4.340 -0.000 0.000 0.216 47 L C 2.667 179.495 176.870 -0.070 0.000 1.074 47 L CA 1.261 56.068 54.840 -0.054 0.000 0.763 47 L CB -0.755 41.251 42.059 -0.089 0.000 0.890 47 L HN 0.224 nan 8.230 nan 0.000 0.434 48 A N -0.731 121.993 122.820 -0.160 0.000 1.940 48 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 48 A C 2.086 179.564 177.584 -0.176 0.000 1.190 48 A CA 2.082 53.996 52.037 -0.205 0.000 0.647 48 A CB -0.967 17.836 19.000 -0.328 0.000 0.821 48 A HN 0.518 nan 8.150 nan 0.000 0.457 49 H N -0.246 118.798 119.070 -0.043 0.000 2.495 49 H HA -0.021 4.535 4.556 0.000 0.000 0.287 49 H C 1.613 176.931 175.328 -0.017 0.000 1.033 49 H CA 1.588 57.620 56.048 -0.027 0.000 1.307 49 H CB 0.031 29.776 29.762 -0.028 0.000 1.401 49 H HN 0.690 nan 8.280 nan 0.000 0.555 50 K N -0.684 119.765 120.400 0.082 0.000 2.356 50 K HA 0.179 4.499 4.320 -0.000 0.000 0.195 50 K C 1.232 177.850 176.600 0.030 0.000 1.037 50 K CA 0.568 56.884 56.287 0.049 0.000 1.014 50 K CB 0.865 33.384 32.500 0.033 0.000 0.815 50 K HN 0.209 nan 8.250 nan 0.000 0.507 51 G N 1.967 110.778 108.800 0.017 0.000 2.132 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.234 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.234 51 G C 0.312 175.225 174.900 0.022 0.000 0.989 51 G CA 0.030 45.141 45.100 0.017 0.000 0.676 51 G HN 0.383 nan 8.290 nan 0.000 0.522 52 Q N -0.634 119.175 119.800 0.015 0.000 2.247 52 Q HA 0.436 4.776 4.340 -0.000 0.000 0.205 52 Q C 0.559 176.585 176.000 0.044 0.000 0.896 52 Q CA 0.236 56.053 55.803 0.024 0.000 0.950 52 Q CB 0.316 29.062 28.738 0.014 0.000 1.054 52 Q HN 0.565 nan 8.270 nan 0.000 0.482 53 L N 1.707 122.962 121.223 0.054 0.000 2.401 53 L HA 0.417 4.757 4.340 -0.000 0.000 0.263 53 L C -2.421 174.539 176.870 0.150 0.000 1.004 53 L CA -2.144 52.778 54.840 0.136 0.000 0.881 53 L CB 1.283 43.375 42.059 0.056 0.000 1.219 53 L HN -0.158 nan 8.230 nan 0.000 0.441 54 P HA 0.038 nan 4.420 nan 0.000 0.262 54 P C 0.991 178.361 177.300 0.116 0.000 1.182 54 P CA 0.972 64.132 63.100 0.102 0.000 0.761 54 P CB 0.927 32.673 31.700 0.076 0.000 0.795 55 G N 2.139 110.988 108.800 0.082 0.000 2.550 55 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.233 55 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.233 55 G C 0.275 175.225 174.900 0.083 0.000 1.170 55 G CA 0.119 45.264 45.100 0.075 0.000 0.693 55 G HN 0.549 nan 8.290 nan 0.000 0.512 56 V N 3.542 123.532 119.914 0.128 0.000 2.500 56 V HA 0.261 4.381 4.120 -0.000 0.000 0.267 56 V C 1.095 177.220 176.094 0.050 0.000 0.977 56 V CA 1.251 63.623 62.300 0.120 0.000 1.151 56 V CB -0.102 31.838 31.823 0.195 0.000 1.013 56 V HN 0.644 nan 8.190 nan 0.000 0.467 57 R N 4.077 124.601 120.500 0.040 0.000 2.720 57 R HA 0.367 4.707 4.340 -0.000 0.000 0.272 57 R C 0.135 176.444 176.300 0.015 0.000 0.991 57 R CA -1.115 54.998 56.100 0.023 0.000 1.010 57 R CB 0.907 31.227 30.300 0.034 0.000 1.141 57 R HN 0.367 nan 8.270 nan 0.000 0.494 58 K N 2.323 122.726 120.400 0.004 0.000 2.395 58 K HA 0.071 4.391 4.320 -0.000 0.000 0.283 58 K C -0.332 176.294 176.600 0.043 0.000 1.068 58 K CA 0.291 56.581 56.287 0.005 0.000 1.039 58 K CB 0.368 32.875 32.500 0.012 0.000 0.924 58 K HN 0.689 nan 8.250 nan 0.000 0.468 59 A N 2.896 125.757 122.820 0.068 0.000 2.339 59 A HA 0.185 4.505 4.320 -0.000 0.000 0.272 59 A C 0.062 177.714 177.584 0.114 0.000 1.182 59 A CA 0.359 52.482 52.037 0.143 0.000 0.819 59 A CB 0.198 19.343 19.000 0.241 0.000 1.115 59 A HN 0.711 nan 8.150 nan 0.000 0.512 60 S N -1.554 114.266 115.700 0.200 0.000 2.615 60 S HA 0.425 4.895 4.470 -0.000 0.000 0.333 60 S C -1.243 173.521 174.600 0.273 0.000 0.834 60 S CA 0.271 58.538 58.200 0.112 0.000 0.788 60 S CB -0.678 62.565 63.200 0.072 0.000 1.061 60 S HN 2.075 nan 8.310 nan 0.000 0.497 61 W N 0.000 121.302 121.300 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 57.347 57.345 0.003 0.000 1.226 61 W CB 0.000 29.461 29.460 0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535