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 1vox_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 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N -0.262 120.245 120.500 0.013 0.000 2.822 3 R HA 0.429 4.769 4.340 -0.000 0.000 0.277 3 R C -0.466 175.842 176.300 0.013 0.000 1.102 3 R CA 0.212 56.320 56.100 0.013 0.000 1.207 3 R CB 0.221 30.530 30.300 0.014 0.000 1.139 3 R HN 0.570 nan 8.270 nan 0.000 0.557 4 K N -0.182 120.226 120.400 0.013 0.000 3.054 4 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 4 K C 0.030 176.638 176.600 0.014 0.000 1.126 4 K CA -0.009 56.286 56.287 0.012 0.000 1.023 4 K CB 1.517 34.021 32.500 0.008 0.000 0.722 4 K HN 0.536 nan 8.250 nan 0.000 0.441 5 A N 0.594 123.425 122.820 0.018 0.000 2.248 5 A HA 0.119 4.439 4.320 -0.000 0.000 0.210 5 A C 0.351 177.951 177.584 0.026 0.000 1.174 5 A CA 0.706 52.756 52.037 0.020 0.000 0.750 5 A CB -0.351 18.662 19.000 0.021 0.000 0.780 5 A HN 0.340 nan 8.150 nan 0.000 0.478 6 L N -0.496 120.743 121.223 0.027 0.000 2.511 6 L HA 0.423 4.763 4.340 -0.000 0.000 0.252 6 L C -0.150 176.729 176.870 0.016 0.000 1.542 6 L CA -0.013 54.847 54.840 0.034 0.000 0.822 6 L CB 0.619 42.713 42.059 0.058 0.000 1.050 6 L HN 0.255 nan 8.230 nan 0.000 0.516 7 I N -0.903 119.670 120.570 0.004 0.000 4.670 7 I HA 0.006 4.176 4.170 -0.000 0.000 0.339 7 I C 1.997 178.105 176.117 -0.015 0.000 1.310 7 I CA 0.087 61.380 61.300 -0.012 0.000 1.288 7 I CB 0.568 38.562 38.000 -0.009 0.000 1.427 7 I HN 0.363 nan 8.210 nan 0.000 0.494 8 E N 3.002 123.200 120.200 -0.003 0.000 2.130 8 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 8 E C 1.776 178.371 176.600 -0.009 0.000 0.998 8 E CA 1.391 57.790 56.400 -0.001 0.000 0.806 8 E CB -0.367 29.339 29.700 0.010 0.000 0.738 8 E HN 0.421 nan 8.360 nan 0.000 0.459 9 K N 1.658 122.049 120.400 -0.015 0.000 2.057 9 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 9 K C 2.100 178.665 176.600 -0.059 0.000 1.050 9 K CA 1.319 57.587 56.287 -0.033 0.000 0.935 9 K CB -0.409 32.058 32.500 -0.054 0.000 0.715 9 K HN 0.128 nan 8.250 nan 0.000 0.439 10 A N 1.549 124.329 122.820 -0.067 0.000 2.084 10 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 10 A C 0.873 178.430 177.584 -0.046 0.000 1.161 10 A CA 1.000 52.996 52.037 -0.067 0.000 0.653 10 A CB -0.379 18.587 19.000 -0.057 0.000 0.802 10 A HN 0.251 nan 8.150 nan 0.000 0.457 11 K N 0.905 121.285 120.400 -0.034 0.000 1.948 11 K HA 0.084 4.404 4.320 -0.000 0.000 0.231 11 K C 0.947 177.531 176.600 -0.027 0.000 1.136 11 K CA 0.274 56.545 56.287 -0.026 0.000 1.185 11 K CB -0.821 31.667 32.500 -0.020 0.000 1.090 11 K HN 0.507 nan 8.250 nan 0.000 0.302 12 R N -0.186 120.297 120.500 -0.029 0.000 3.794 12 R HA -0.235 4.105 4.340 -0.000 0.000 0.485 12 R C -0.594 175.690 176.300 -0.028 0.000 0.241 12 R CA 2.179 58.262 56.100 -0.028 0.000 1.522 12 R CB -1.486 28.798 30.300 -0.026 0.000 0.988 12 R HN 0.671 nan 8.270 nan 0.000 0.570 13 T N 2.258 116.798 114.554 -0.023 0.000 2.750 13 T HA 0.429 4.779 4.350 -0.000 0.000 0.286 13 T C -1.910 172.784 174.700 -0.011 0.000 0.911 13 T CA -1.050 61.041 62.100 -0.016 0.000 1.130 13 T CB 0.965 69.823 68.868 -0.016 0.000 0.873 13 T HN 0.322 nan 8.240 nan 0.000 0.536 14 P HA 0.306 nan 4.420 nan 0.000 0.282 14 P C 0.274 177.607 177.300 0.054 0.000 1.249 14 P CA -0.478 62.631 63.100 0.016 0.000 0.806 14 P CB 1.088 32.793 31.700 0.008 0.000 0.984 15 K N 0.834 121.278 120.400 0.073 0.000 1.850 15 K HA -0.224 4.096 4.320 -0.000 0.000 0.415 15 K C -0.420 176.271 176.600 0.152 0.000 1.767 15 K CA 0.851 57.237 56.287 0.165 0.000 0.759 15 K CB -1.470 31.145 32.500 0.192 0.000 1.141 15 K HN 0.392 nan 8.250 nan 0.000 0.757 16 F N 3.600 123.557 119.950 0.011 0.000 2.662 16 F HA 0.109 4.636 4.527 -0.000 0.000 0.365 16 F C 0.478 176.283 175.800 0.009 0.000 1.222 16 F CA 1.030 59.035 58.000 0.009 0.000 1.315 16 F CB -0.894 38.111 39.000 0.009 0.000 1.711 16 F HN 0.300 nan 8.300 nan 0.000 0.651 17 K N -0.523 119.937 120.400 0.100 0.000 5.029 17 K HA -0.184 4.136 4.320 -0.000 0.000 0.303 17 K C -0.014 176.637 176.600 0.085 0.000 0.753 17 K CA 0.846 57.174 56.287 0.068 0.000 0.889 17 K CB -1.739 30.784 32.500 0.038 0.000 1.950 17 K HN 0.440 nan 8.250 nan 0.000 0.390 18 V N -2.264 117.701 119.914 0.085 0.000 3.930 18 V HA 0.098 4.218 4.120 -0.000 0.000 0.172 18 V C 0.770 176.913 176.094 0.082 0.000 1.399 18 V CA -0.379 61.969 62.300 0.080 0.000 1.191 18 V CB -0.260 31.616 31.823 0.087 0.000 1.204 18 V HN 0.464 nan 8.190 nan 0.000 0.584 19 R N 2.080 122.639 120.500 0.099 0.000 2.494 19 R HA 0.466 4.806 4.340 -0.000 0.000 0.291 19 R C -0.168 176.169 176.300 0.062 0.000 0.953 19 R CA 1.124 57.306 56.100 0.136 0.000 1.098 19 R CB 0.180 30.568 30.300 0.147 0.000 0.911 19 R HN 0.963 nan 8.270 nan 0.000 0.407 20 A N 4.306 127.190 122.820 0.106 0.000 2.498 20 A HA 0.280 4.600 4.320 -0.000 0.000 0.305 20 A C -1.660 175.980 177.584 0.093 0.000 1.031 20 A CA -0.869 51.143 52.037 -0.043 0.000 0.998 20 A CB 0.554 19.552 19.000 -0.003 0.000 1.429 20 A HN 0.761 nan 8.150 nan 0.000 0.387 21 Y N 1.081 121.391 120.300 0.017 0.000 2.516 21 Y HA 0.497 5.047 4.550 -0.000 0.000 0.329 21 Y C 0.938 176.851 175.900 0.023 0.000 1.095 21 Y CA -0.550 57.560 58.100 0.017 0.000 1.213 21 Y CB -0.627 37.843 38.460 0.016 0.000 1.109 21 Y HN 0.835 nan 8.280 nan 0.000 0.630 22 T N -0.388 114.202 114.554 0.060 0.000 12.246 22 T HA -0.429 3.921 4.350 -0.000 0.000 0.410 22 T C 0.589 175.311 174.700 0.038 0.000 1.451 22 T CA 2.134 64.263 62.100 0.049 0.000 2.343 22 T CB -0.841 68.079 68.868 0.087 0.000 2.798 22 T HN 0.775 nan 8.240 nan 0.000 0.792 23 R N -0.517 120.038 120.500 0.091 0.000 3.886 23 R HA -0.102 4.238 4.340 -0.000 0.000 0.485 23 R C 0.056 176.401 176.300 0.075 0.000 0.294 23 R CA 0.580 56.731 56.100 0.084 0.000 1.518 23 R CB -1.519 28.803 30.300 0.037 0.000 1.161 23 R HN 0.902 nan 8.270 nan 0.000 0.516 24 C N 0.532 119.875 119.300 0.072 0.000 2.362 24 C HA 0.483 4.943 4.460 -0.000 0.000 0.363 24 C C 2.476 177.495 174.990 0.047 0.000 1.220 24 C CA 0.058 59.117 59.018 0.069 0.000 2.379 24 C CB 0.939 28.718 27.740 0.066 0.000 2.351 24 C HN 0.588 nan 8.230 nan 0.000 0.582 25 V N 2.882 122.823 119.914 0.045 0.000 2.214 25 V HA -0.025 4.095 4.120 -0.000 0.000 0.245 25 V C 1.568 177.675 176.094 0.021 0.000 1.047 25 V CA 2.063 64.380 62.300 0.028 0.000 0.998 25 V CB -0.456 31.384 31.823 0.028 0.000 0.633 25 V HN 0.884 nan 8.190 nan 0.000 0.446 26 R N -1.591 118.922 120.500 0.022 0.000 3.194 26 R HA 0.395 4.735 4.340 -0.000 0.000 0.306 26 R C -0.007 176.305 176.300 0.021 0.000 1.347 26 R CA 0.518 56.628 56.100 0.017 0.000 1.540 26 R CB 0.366 30.674 30.300 0.012 0.000 1.352 26 R HN 0.680 nan 8.270 nan 0.000 0.621 27 C N -0.435 118.882 119.300 0.027 0.000 5.325 27 C HA 0.251 4.711 4.460 -0.000 0.000 0.443 27 C C 0.599 175.611 174.990 0.037 0.000 1.221 27 C CA 0.689 59.725 59.018 0.030 0.000 2.364 27 C CB 0.021 27.781 27.740 0.033 0.000 2.902 27 C HN 0.820 nan 8.230 nan 0.000 0.470 28 G N 2.438 111.263 108.800 0.042 0.000 2.330 28 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.239 28 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.239 28 G C -0.470 174.469 174.900 0.065 0.000 0.818 28 G CA 0.938 46.069 45.100 0.053 0.000 1.189 28 G HN 0.920 nan 8.290 nan 0.000 0.337 29 R N 1.557 122.103 120.500 0.078 0.000 2.924 29 R HA 0.591 4.931 4.340 -0.000 0.000 0.233 29 R C 1.330 177.690 176.300 0.099 0.000 1.685 29 R CA 0.644 56.792 56.100 0.080 0.000 1.462 29 R CB -0.254 30.084 30.300 0.064 0.000 1.542 29 R HN 1.064 nan 8.270 nan 0.000 0.667 30 A N 1.275 124.175 122.820 0.133 0.000 2.042 30 A HA -0.175 4.145 4.320 -0.000 0.000 0.222 30 A C 1.403 179.048 177.584 0.102 0.000 1.167 30 A CA 1.370 53.503 52.037 0.160 0.000 0.649 30 A CB -0.081 19.088 19.000 0.282 0.000 0.809 30 A HN 0.487 nan 8.150 nan 0.000 0.457 31 R N -0.015 120.528 120.500 0.072 0.000 2.325 31 R HA 0.103 4.443 4.340 -0.000 0.000 0.214 31 R C 0.557 176.892 176.300 0.059 0.000 0.961 31 R CA 0.861 56.991 56.100 0.049 0.000 1.086 31 R CB -0.142 30.175 30.300 0.029 0.000 1.037 31 R HN 0.603 nan 8.270 nan 0.000 0.493 32 S N -2.797 112.952 115.700 0.081 0.000 2.795 32 S HA 0.130 4.600 4.470 -0.000 0.000 0.230 32 S C 0.004 174.693 174.600 0.148 0.000 0.749 32 S CA -0.466 57.795 58.200 0.101 0.000 1.066 32 S CB -0.946 62.301 63.200 0.079 0.000 1.466 32 S HN -0.015 nan 8.310 nan 0.000 0.502 33 V N -1.631 118.378 119.914 0.159 0.000 3.267 33 V HA 0.855 4.975 4.120 -0.000 0.000 0.317 33 V C -1.037 175.247 176.094 0.318 0.000 1.131 33 V CA -1.037 61.393 62.300 0.217 0.000 1.031 33 V CB 0.784 32.704 31.823 0.162 0.000 1.159 33 V HN 0.312 nan 8.190 nan 0.000 0.454 34 Y N 0.554 120.950 120.300 0.159 0.000 2.346 34 Y HA 0.588 5.138 4.550 -0.000 0.000 0.332 34 Y C 1.204 177.284 175.900 0.299 0.000 0.985 34 Y CA -0.889 57.370 58.100 0.265 0.000 1.112 34 Y CB 2.022 40.714 38.460 0.386 0.000 1.170 34 Y HN 0.575 nan 8.280 nan 0.000 0.447 35 R N 1.876 122.530 120.500 0.257 0.000 2.113 35 R HA -0.261 4.079 4.340 -0.000 0.000 0.231 35 R C 1.926 178.346 176.300 0.201 0.000 1.129 35 R CA 2.033 58.242 56.100 0.182 0.000 0.915 35 R CB -1.054 29.310 30.300 0.107 0.000 0.837 35 R HN 0.831 nan 8.270 nan 0.000 0.430 36 F N 0.792 120.755 119.950 0.022 0.000 2.204 36 F HA -0.298 4.229 4.527 0.000 0.000 0.301 36 F C 1.527 177.092 175.800 -0.392 0.000 1.058 36 F CA 1.675 59.525 58.000 -0.250 0.000 1.313 36 F CB -0.040 38.684 39.000 -0.459 0.000 1.051 36 F HN -0.008 nan 8.300 nan 0.000 0.505 37 F N -0.717 119.353 119.950 0.200 0.000 2.592 37 F HA 0.390 4.917 4.527 -0.000 0.000 0.280 37 F C 1.705 177.528 175.800 0.038 0.000 1.083 37 F CA 0.399 58.447 58.000 0.079 0.000 1.365 37 F CB -0.785 38.313 39.000 0.163 0.000 1.100 37 F HN -0.157 nan 8.300 nan 0.000 0.633 38 G N 2.204 111.181 108.800 0.296 0.000 2.473 38 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.289 38 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.289 38 G C -0.736 174.256 174.900 0.154 0.000 1.084 38 G CA -0.062 45.139 45.100 0.167 0.000 1.215 38 G HN 0.363 nan 8.290 nan 0.000 0.527 39 L N 0.960 122.288 121.223 0.174 0.000 3.141 39 L HA 0.249 4.589 4.340 -0.000 0.000 0.254 39 L C 1.130 178.059 176.870 0.098 0.000 0.951 39 L CA -0.999 53.905 54.840 0.107 0.000 1.138 39 L CB 0.726 42.831 42.059 0.076 0.000 1.685 39 L HN 0.878 nan 8.230 nan 0.000 0.556 40 C N 1.220 120.572 119.300 0.087 0.000 2.745 40 C HA 0.222 4.682 4.460 -0.000 0.000 0.387 40 C C 1.886 176.902 174.990 0.044 0.000 1.312 40 C CA -0.232 58.838 59.018 0.086 0.000 2.204 40 C CB 0.333 28.118 27.740 0.075 0.000 2.686 40 C HN 1.043 nan 8.230 nan 0.000 0.705 41 R N 1.058 121.584 120.500 0.043 0.000 2.377 41 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 41 R C 0.905 177.212 176.300 0.011 0.000 1.075 41 R CA 1.147 57.251 56.100 0.006 0.000 1.035 41 R CB -0.592 29.718 30.300 0.016 0.000 0.857 41 R HN 0.862 nan 8.270 nan 0.000 0.475 42 I N 0.561 121.144 120.570 0.022 0.000 2.641 42 I HA -0.135 4.035 4.170 -0.000 0.000 0.232 42 I C 1.698 177.825 176.117 0.016 0.000 1.060 42 I CA 0.408 61.721 61.300 0.022 0.000 1.417 42 I CB -0.433 37.584 38.000 0.027 0.000 1.227 42 I HN 0.347 nan 8.210 nan 0.000 0.434 43 C N 1.123 120.432 119.300 0.015 0.000 2.340 43 C HA 0.360 4.820 4.460 -0.000 0.000 0.375 43 C C 1.421 176.409 174.990 -0.003 0.000 1.306 43 C CA -0.471 58.551 59.018 0.007 0.000 1.622 43 C CB -2.037 25.710 27.740 0.011 0.000 1.719 43 C HN 0.665 nan 8.230 nan 0.000 0.592 44 L N -1.226 119.991 121.223 -0.011 0.000 3.066 44 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 44 L C 2.472 179.318 176.870 -0.039 0.000 1.101 44 L CA -0.089 54.731 54.840 -0.034 0.000 1.022 44 L CB -0.692 41.338 42.059 -0.049 0.000 1.600 44 L HN 0.217 nan 8.230 nan 0.000 0.559 45 R N 0.787 121.281 120.500 -0.009 0.000 2.083 45 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 45 R C 1.819 178.179 176.300 0.100 0.000 1.137 45 R CA 2.586 58.709 56.100 0.039 0.000 0.951 45 R CB -0.095 30.234 30.300 0.049 0.000 0.851 45 R HN 0.623 nan 8.270 nan 0.000 0.434 46 E N 1.006 121.229 120.200 0.037 0.000 2.007 46 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 46 E C 2.104 178.465 176.600 -0.400 0.000 0.999 46 E CA 1.457 57.800 56.400 -0.095 0.000 0.811 46 E CB -0.853 28.815 29.700 -0.053 0.000 0.762 46 E HN 0.324 nan 8.360 nan 0.000 0.450 47 L N 0.811 121.912 121.223 -0.203 0.000 2.270 47 L HA -0.238 4.102 4.340 -0.000 0.000 0.217 47 L C 2.397 179.158 176.870 -0.182 0.000 1.107 47 L CA 0.903 55.634 54.840 -0.181 0.000 0.772 47 L CB -0.862 41.142 42.059 -0.091 0.000 0.902 47 L HN 0.231 nan 8.230 nan 0.000 0.439 48 A N 0.968 123.699 122.820 -0.148 0.000 1.837 48 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 48 A C 2.238 179.794 177.584 -0.046 0.000 1.210 48 A CA 2.034 54.035 52.037 -0.060 0.000 0.632 48 A CB -1.139 17.874 19.000 0.022 0.000 0.843 48 A HN 0.642 nan 8.150 nan 0.000 0.448 49 H N -0.580 118.475 119.070 -0.025 0.000 2.521 49 H HA 0.069 4.625 4.556 0.000 0.000 0.286 49 H C 1.597 176.920 175.328 -0.009 0.000 1.034 49 H CA 1.259 57.298 56.048 -0.015 0.000 1.278 49 H CB -0.413 29.342 29.762 -0.012 0.000 1.386 49 H HN 0.539 nan 8.280 nan 0.000 0.567 50 K N 0.854 121.024 120.400 -0.383 0.000 2.032 50 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 50 K C 0.787 177.334 176.600 -0.088 0.000 1.048 50 K CA 1.339 57.488 56.287 -0.231 0.000 0.927 50 K CB -0.003 32.351 32.500 -0.244 0.000 0.712 50 K HN 0.552 nan 8.250 nan 0.000 0.441 51 G N 1.100 109.858 108.800 -0.070 0.000 2.743 51 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.192 51 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.192 51 G C -0.546 174.339 174.900 -0.026 0.000 1.077 51 G CA -0.582 44.500 45.100 -0.029 0.000 0.956 51 G HN 0.184 nan 8.290 nan 0.000 0.556 52 Q N -0.451 119.334 119.800 -0.026 0.000 2.038 52 Q HA 0.362 4.702 4.340 -0.000 0.000 0.240 52 Q C 0.218 176.221 176.000 0.006 0.000 0.831 52 Q CA -0.051 55.743 55.803 -0.014 0.000 1.068 52 Q CB 0.919 29.642 28.738 -0.026 0.000 1.241 52 Q HN 0.729 nan 8.270 nan 0.000 0.435 53 L N -0.947 120.285 121.223 0.014 0.000 2.372 53 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 53 L C -2.279 174.619 176.870 0.046 0.000 0.989 53 L CA -2.297 52.568 54.840 0.043 0.000 0.841 53 L CB 0.998 43.082 42.059 0.041 0.000 1.225 53 L HN -0.155 nan 8.230 nan 0.000 0.414 54 P HA -0.049 nan 4.420 nan 0.000 0.225 54 P C 0.843 178.172 177.300 0.048 0.000 1.054 54 P CA 0.985 64.112 63.100 0.045 0.000 1.244 54 P CB 0.063 31.792 31.700 0.048 0.000 1.310 55 G N 1.995 110.817 108.800 0.035 0.000 2.324 55 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.292 55 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.292 55 G C -0.139 174.783 174.900 0.036 0.000 1.079 55 G CA -0.265 44.853 45.100 0.031 0.000 1.026 55 G HN 0.491 nan 8.290 nan 0.000 0.506 56 V N 1.329 121.264 119.914 0.035 0.000 2.383 56 V HA 0.373 4.493 4.120 -0.000 0.000 0.264 56 V C 0.920 177.025 176.094 0.018 0.000 1.001 56 V CA -0.744 61.575 62.300 0.032 0.000 0.828 56 V CB 0.767 32.619 31.823 0.048 0.000 1.069 56 V HN 0.647 nan 8.190 nan 0.000 0.451 57 R N 2.164 122.672 120.500 0.015 0.000 2.697 57 R HA 0.438 4.778 4.340 -0.000 0.000 0.262 57 R C 0.096 176.404 176.300 0.013 0.000 1.255 57 R CA -0.459 55.651 56.100 0.017 0.000 1.136 57 R CB 0.687 30.996 30.300 0.015 0.000 1.169 57 R HN 0.473 nan 8.270 nan 0.000 0.594 58 K N -0.286 120.128 120.400 0.022 0.000 2.123 58 K HA 0.410 4.730 4.320 -0.000 0.000 0.248 58 K C -0.898 175.722 176.600 0.034 0.000 0.969 58 K CA -0.680 55.622 56.287 0.026 0.000 0.882 58 K CB 1.929 34.448 32.500 0.032 0.000 1.080 58 K HN 0.578 nan 8.250 nan 0.000 0.441 59 A N 0.891 123.742 122.820 0.051 0.000 2.312 59 A HA 0.589 4.909 4.320 -0.000 0.000 0.328 59 A C -0.599 177.117 177.584 0.220 0.000 1.158 59 A CA -0.342 51.744 52.037 0.080 0.000 0.821 59 A CB 1.253 20.267 19.000 0.023 0.000 1.170 59 A HN 0.489 nan 8.150 nan 0.000 0.490 60 S N 0.730 116.633 115.700 0.339 0.000 2.579 60 S HA 0.637 5.107 4.470 -0.000 0.000 0.290 60 S C -1.431 173.518 174.600 0.582 0.000 1.123 60 S CA -0.014 58.446 58.200 0.434 0.000 0.894 60 S CB 0.256 63.566 63.200 0.183 0.000 1.095 60 S HN 1.841 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.297 121.300 -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 57.343 57.345 -0.004 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