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 3huw_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 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 R N 0.382 120.901 120.500 0.031 0.000 2.055 3 R HA 0.017 4.357 4.340 -0.000 0.000 0.221 3 R C 2.006 178.331 176.300 0.041 0.000 1.154 3 R CA 1.604 57.727 56.100 0.038 0.000 0.975 3 R CB -0.192 30.127 30.300 0.032 0.000 0.869 3 R HN 0.199 nan 8.270 nan 0.000 0.437 4 K N 0.984 121.402 120.400 0.032 0.000 2.020 4 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 4 K C 1.783 178.402 176.600 0.031 0.000 1.050 4 K CA 2.115 58.419 56.287 0.028 0.000 0.929 4 K CB -0.598 31.915 32.500 0.021 0.000 0.714 4 K HN 0.311 nan 8.250 nan 0.000 0.443 5 A N -0.003 122.836 122.820 0.032 0.000 2.019 5 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 5 A C 2.032 179.644 177.584 0.047 0.000 1.164 5 A CA 1.278 53.334 52.037 0.033 0.000 0.644 5 A CB -0.429 18.590 19.000 0.031 0.000 0.805 5 A HN 0.339 nan 8.150 nan 0.000 0.449 6 L N -0.213 121.047 121.223 0.063 0.000 2.591 6 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 6 L C 1.453 178.388 176.870 0.108 0.000 1.133 6 L CA 0.274 55.177 54.840 0.104 0.000 0.880 6 L CB -0.020 42.109 42.059 0.117 0.000 1.033 6 L HN 0.617 nan 8.230 nan 0.000 0.450 7 I N -4.957 115.652 120.570 0.064 0.000 3.941 7 I HA 0.203 4.373 4.170 -0.000 0.000 0.335 7 I C 1.304 177.429 176.117 0.014 0.000 1.402 7 I CA 0.139 61.467 61.300 0.047 0.000 1.112 7 I CB 0.408 38.435 38.000 0.045 0.000 1.043 7 I HN -0.002 nan 8.210 nan 0.000 0.395 8 E N 1.726 121.931 120.200 0.009 0.000 2.629 8 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 8 E C 1.781 178.366 176.600 -0.024 0.000 0.955 8 E CA 0.228 56.625 56.400 -0.006 0.000 1.191 8 E CB 0.307 30.010 29.700 0.005 0.000 1.175 8 E HN 0.194 nan 8.360 nan 0.000 0.501 9 K N 0.166 120.561 120.400 -0.007 0.000 2.519 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 9 K C 1.343 177.891 176.600 -0.087 0.000 1.041 9 K CA 0.801 57.079 56.287 -0.014 0.000 0.954 9 K CB -0.005 32.514 32.500 0.032 0.000 0.774 9 K HN 0.151 nan 8.250 nan 0.000 0.480 10 A N 0.354 123.082 122.820 -0.153 0.000 2.206 10 A HA -0.051 4.269 4.320 -0.000 0.000 0.211 10 A C 1.436 178.854 177.584 -0.276 0.000 1.158 10 A CA 0.867 52.661 52.037 -0.405 0.000 0.761 10 A CB 0.069 18.840 19.000 -0.383 0.000 0.801 10 A HN 0.206 nan 8.150 nan 0.000 0.473 11 K N -0.808 119.506 120.400 -0.144 0.000 2.325 11 K HA 0.139 4.459 4.320 -0.000 0.000 0.203 11 K C 0.127 176.683 176.600 -0.072 0.000 1.128 11 K CA -0.143 56.087 56.287 -0.095 0.000 0.931 11 K CB 0.217 32.682 32.500 -0.059 0.000 1.125 11 K HN 0.163 nan 8.250 nan 0.000 0.487 12 R N 2.258 122.724 120.500 -0.056 0.000 2.543 12 R HA -0.013 4.327 4.340 -0.000 0.000 0.348 12 R C 0.152 176.431 176.300 -0.035 0.000 0.981 12 R CA 0.345 56.424 56.100 -0.035 0.000 1.019 12 R CB -0.193 30.096 30.300 -0.019 0.000 0.944 12 R HN 0.144 nan 8.270 nan 0.000 0.425 13 T N 2.671 117.205 114.554 -0.032 0.000 3.169 13 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 13 T C -1.091 173.602 174.700 -0.013 0.000 1.111 13 T CA -0.511 61.575 62.100 -0.023 0.000 1.010 13 T CB -0.161 68.692 68.868 -0.026 0.000 0.984 13 T HN 0.409 nan 8.240 nan 0.000 0.537 14 P HA -0.205 nan 4.420 nan 0.000 0.227 14 P C 1.093 178.369 177.300 -0.040 0.000 1.141 14 P CA 1.485 64.572 63.100 -0.022 0.000 0.964 14 P CB 0.131 31.826 31.700 -0.008 0.000 0.784 15 K N -1.274 119.128 120.400 0.004 0.000 2.440 15 K HA 0.210 4.530 4.320 -0.000 0.000 0.252 15 K C 0.870 177.482 176.600 0.021 0.000 1.044 15 K CA -0.553 55.733 56.287 -0.001 0.000 0.962 15 K CB -0.631 32.006 32.500 0.228 0.000 1.269 15 K HN -0.015 nan 8.250 nan 0.000 0.505 16 F N 1.504 121.461 119.950 0.012 0.000 2.604 16 F HA -0.238 4.289 4.527 -0.000 0.000 0.326 16 F C 1.992 177.801 175.800 0.014 0.000 1.070 16 F CA 0.444 58.452 58.000 0.013 0.000 1.303 16 F CB -0.017 38.993 39.000 0.017 0.000 0.974 16 F HN 0.491 nan 8.300 nan 0.000 0.636 17 K N -0.347 120.173 120.400 0.199 0.000 2.217 17 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 17 K C 1.390 178.067 176.600 0.128 0.000 1.051 17 K CA 1.520 57.878 56.287 0.118 0.000 0.952 17 K CB -0.668 31.879 32.500 0.079 0.000 0.736 17 K HN 0.503 nan 8.250 nan 0.000 0.453 18 V N 0.961 120.968 119.914 0.155 0.000 2.469 18 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 18 V C 1.667 177.824 176.094 0.105 0.000 1.064 18 V CA 1.414 63.772 62.300 0.097 0.000 1.066 18 V CB -0.947 30.900 31.823 0.039 0.000 0.667 18 V HN 0.279 nan 8.190 nan 0.000 0.461 19 R N 0.962 121.550 120.500 0.147 0.000 2.788 19 R HA 0.565 4.905 4.340 -0.000 0.000 0.264 19 R C 0.315 176.726 176.300 0.186 0.000 1.267 19 R CA 0.399 56.596 56.100 0.163 0.000 1.213 19 R CB -0.011 30.395 30.300 0.177 0.000 1.256 19 R HN 0.581 nan 8.270 nan 0.000 0.556 20 A N 0.849 123.765 122.820 0.159 0.000 2.354 20 A HA 0.722 5.042 4.320 -0.000 0.000 0.321 20 A C -1.121 176.573 177.584 0.183 0.000 1.125 20 A CA -0.742 51.333 52.037 0.064 0.000 0.799 20 A CB 0.958 19.965 19.000 0.012 0.000 1.293 20 A HN 0.322 nan 8.150 nan 0.000 0.452 21 Y N -2.273 118.044 120.300 0.028 0.000 2.604 21 Y HA 0.597 5.147 4.550 -0.000 0.000 0.331 21 Y C -0.240 175.678 175.900 0.029 0.000 1.158 21 Y CA -1.051 57.063 58.100 0.025 0.000 1.056 21 Y CB 0.303 38.776 38.460 0.020 0.000 1.330 21 Y HN 0.487 nan 8.280 nan 0.000 0.457 22 T N 2.599 117.267 114.554 0.191 0.000 2.902 22 T HA 0.246 4.596 4.350 -0.000 0.000 0.301 22 T C 0.220 175.024 174.700 0.174 0.000 1.012 22 T CA -0.129 62.047 62.100 0.126 0.000 1.151 22 T CB 0.245 69.186 68.868 0.120 0.000 0.946 22 T HN 0.646 nan 8.240 nan 0.000 0.542 23 R N 2.541 123.101 120.500 0.100 0.000 2.881 23 R HA 0.251 4.591 4.340 -0.000 0.000 0.331 23 R C -0.023 176.331 176.300 0.089 0.000 1.207 23 R CA -0.674 55.493 56.100 0.112 0.000 1.265 23 R CB -0.989 29.337 30.300 0.043 0.000 1.351 23 R HN 0.830 nan 8.270 nan 0.000 0.613 24 C N 2.496 121.860 119.300 0.106 0.000 2.217 24 C HA -0.174 4.286 4.460 -0.000 0.000 0.179 24 C C 1.983 177.016 174.990 0.071 0.000 1.361 24 C CA 0.498 59.575 59.018 0.099 0.000 2.693 24 C CB -2.034 25.766 27.740 0.099 0.000 1.740 24 C HN 0.698 nan 8.230 nan 0.000 0.234 25 V N 6.222 126.174 119.914 0.064 0.000 2.351 25 V HA -0.452 3.668 4.120 -0.000 0.000 0.245 25 V C 2.443 178.558 176.094 0.036 0.000 1.059 25 V CA 3.404 65.731 62.300 0.044 0.000 1.105 25 V CB -1.217 30.634 31.823 0.046 0.000 0.845 25 V HN 0.990 nan 8.190 nan 0.000 0.477 26 R N 1.382 121.903 120.500 0.036 0.000 2.072 26 R HA -0.021 4.319 4.340 -0.000 0.000 0.221 26 R C 1.535 177.852 176.300 0.029 0.000 1.166 26 R CA 1.121 57.237 56.100 0.027 0.000 0.917 26 R CB -1.338 28.974 30.300 0.019 0.000 0.815 26 R HN 0.707 nan 8.270 nan 0.000 0.444 27 C N 1.676 120.994 119.300 0.031 0.000 2.555 27 C HA 0.567 5.027 4.460 -0.000 0.000 0.385 27 C C 1.535 176.553 174.990 0.046 0.000 1.296 27 C CA -0.900 58.138 59.018 0.033 0.000 1.757 27 C CB -0.108 27.651 27.740 0.031 0.000 2.445 27 C HN 0.672 nan 8.230 nan 0.000 0.571 28 G N 3.639 112.466 108.800 0.046 0.000 3.158 28 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.204 28 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.204 28 G C 0.836 175.782 174.900 0.076 0.000 1.226 28 G CA -0.119 45.016 45.100 0.060 0.000 1.039 28 G HN 0.949 nan 8.290 nan 0.000 0.496 29 R N -0.669 119.873 120.500 0.071 0.000 2.767 29 R HA 0.179 4.519 4.340 -0.000 0.000 0.264 29 R C 1.370 177.729 176.300 0.098 0.000 0.987 29 R CA 1.031 57.176 56.100 0.075 0.000 1.114 29 R CB 0.359 30.704 30.300 0.075 0.000 0.976 29 R HN 0.120 nan 8.270 nan 0.000 0.437 30 A N 3.341 126.209 122.820 0.079 0.000 2.011 30 A HA 0.278 4.598 4.320 -0.000 0.000 0.204 30 A C 0.208 177.829 177.584 0.061 0.000 1.520 30 A CA 0.286 52.370 52.037 0.077 0.000 0.819 30 A CB 0.100 19.105 19.000 0.008 0.000 1.087 30 A HN 0.579 nan 8.150 nan 0.000 0.526 31 R N -0.711 119.811 120.500 0.036 0.000 2.596 31 R HA 0.511 4.851 4.340 -0.000 0.000 0.267 31 R C 0.028 176.354 176.300 0.043 0.000 1.026 31 R CA 0.194 56.308 56.100 0.024 0.000 1.087 31 R CB 0.773 31.076 30.300 0.004 0.000 1.132 31 R HN 0.307 nan 8.270 nan 0.000 0.531 32 S N -0.114 115.593 115.700 0.012 0.000 3.706 32 S HA -0.111 4.359 4.470 -0.000 0.000 0.363 32 S C -0.401 174.266 174.600 0.110 0.000 0.999 32 S CA 0.402 58.607 58.200 0.007 0.000 1.143 32 S CB -0.865 62.383 63.200 0.080 0.000 0.902 32 S HN 0.456 nan 8.310 nan 0.000 0.476 33 V N 1.732 121.690 119.914 0.074 0.000 2.240 33 V HA 0.458 4.578 4.120 -0.000 0.000 0.265 33 V C 0.129 176.342 176.094 0.198 0.000 1.073 33 V CA -1.010 61.400 62.300 0.184 0.000 0.857 33 V CB -0.419 31.489 31.823 0.142 0.000 1.114 33 V HN 0.384 nan 8.190 nan 0.000 0.469 34 Y N 4.509 124.890 120.300 0.135 0.000 2.828 34 Y HA 0.113 4.663 4.550 -0.000 0.000 0.359 34 Y C 1.846 177.879 175.900 0.222 0.000 1.258 34 Y CA -0.343 57.871 58.100 0.191 0.000 1.652 34 Y CB -0.087 38.540 38.460 0.278 0.000 1.232 34 Y HN 0.697 nan 8.280 nan 0.000 0.513 35 R N 0.854 121.508 120.500 0.256 0.000 2.159 35 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 35 R C 1.669 178.102 176.300 0.221 0.000 1.131 35 R CA 1.578 57.795 56.100 0.195 0.000 0.982 35 R CB -0.967 29.405 30.300 0.120 0.000 0.868 35 R HN 0.585 nan 8.270 nan 0.000 0.453 36 F N 0.986 120.996 119.950 0.100 0.000 2.039 36 F HA -0.018 4.509 4.527 -0.000 0.000 0.294 36 F C 1.656 177.435 175.800 -0.035 0.000 1.130 36 F CA 1.133 59.126 58.000 -0.013 0.000 1.189 36 F CB -0.406 38.548 39.000 -0.076 0.000 0.983 36 F HN -0.095 nan 8.300 nan 0.000 0.471 37 F N 0.872 121.197 119.950 0.626 0.000 2.293 37 F HA 0.138 4.664 4.527 -0.000 0.000 0.300 37 F C 2.287 178.175 175.800 0.146 0.000 1.086 37 F CA 1.428 59.639 58.000 0.353 0.000 1.375 37 F CB -0.834 38.325 39.000 0.265 0.000 1.045 37 F HN 0.312 nan 8.300 nan 0.000 0.516 38 G N 0.296 109.298 108.800 0.338 0.000 2.179 38 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 38 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 38 G C 0.213 175.230 174.900 0.196 0.000 0.977 38 G CA 0.336 45.556 45.100 0.201 0.000 0.641 38 G HN 0.295 nan 8.290 nan 0.000 0.533 39 L N -0.200 121.174 121.223 0.251 0.000 2.271 39 L HA 0.707 5.047 4.340 -0.000 0.000 0.265 39 L C 1.545 178.540 176.870 0.208 0.000 1.013 39 L CA -0.877 54.056 54.840 0.155 0.000 0.820 39 L CB 1.667 43.752 42.059 0.045 0.000 1.352 39 L HN 0.475 nan 8.230 nan 0.000 0.443 40 C N -0.781 118.601 119.300 0.137 0.000 2.345 40 C HA 0.415 4.875 4.460 -0.000 0.000 0.369 40 C C 1.726 176.799 174.990 0.138 0.000 1.273 40 C CA -0.731 58.402 59.018 0.193 0.000 2.310 40 C CB 0.918 28.729 27.740 0.119 0.000 2.219 40 C HN 0.987 nan 8.230 nan 0.000 0.587 41 R N 0.894 121.552 120.500 0.263 0.000 2.159 41 R HA -0.053 4.287 4.340 -0.000 0.000 0.237 41 R C 1.199 177.503 176.300 0.007 0.000 1.131 41 R CA 2.284 58.502 56.100 0.196 0.000 0.982 41 R CB -0.827 29.619 30.300 0.244 0.000 0.868 41 R HN 0.840 nan 8.270 nan 0.000 0.453 42 I N -0.505 120.072 120.570 0.010 0.000 2.556 42 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 42 I C 1.978 178.059 176.117 -0.061 0.000 1.105 42 I CA 0.337 61.625 61.300 -0.020 0.000 1.436 42 I CB -0.553 37.451 38.000 0.007 0.000 1.139 42 I HN 0.139 nan 8.210 nan 0.000 0.438 43 C N 1.333 120.604 119.300 -0.048 0.000 2.398 43 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 43 C C 2.768 177.667 174.990 -0.152 0.000 1.222 43 C CA 0.811 59.789 59.018 -0.067 0.000 1.746 43 C CB -1.092 26.630 27.740 -0.030 0.000 2.039 43 C HN 0.552 nan 8.230 nan 0.000 0.470 44 L N 2.363 123.443 121.223 -0.238 0.000 1.944 44 L HA -0.200 4.140 4.340 -0.000 0.000 0.218 44 L C 2.659 179.295 176.870 -0.389 0.000 1.075 44 L CA 2.525 57.108 54.840 -0.428 0.000 0.767 44 L CB -1.362 40.305 42.059 -0.654 0.000 0.890 44 L HN 0.365 nan 8.230 nan 0.000 0.434 45 R N -0.549 119.745 120.500 -0.344 0.000 2.159 45 R HA -0.286 4.054 4.340 -0.000 0.000 0.252 45 R C 2.116 178.142 176.300 -0.456 0.000 1.144 45 R CA 2.444 58.309 56.100 -0.390 0.000 0.961 45 R CB -0.427 29.747 30.300 -0.210 0.000 0.877 45 R HN 0.704 nan 8.270 nan 0.000 0.444 46 E N 0.331 120.406 120.200 -0.208 0.000 2.001 46 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 46 E C 2.159 178.703 176.600 -0.094 0.000 1.002 46 E CA 1.804 58.159 56.400 -0.076 0.000 0.819 46 E CB -0.228 29.453 29.700 -0.031 0.000 0.769 46 E HN 0.335 nan 8.360 nan 0.000 0.454 47 L N 0.773 121.925 121.223 -0.119 0.000 2.079 47 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 47 L C 2.583 179.379 176.870 -0.124 0.000 1.081 47 L CA 0.842 55.626 54.840 -0.094 0.000 0.752 47 L CB -0.761 41.240 42.059 -0.098 0.000 0.896 47 L HN 0.191 nan 8.230 nan 0.000 0.433 48 A N 0.002 122.676 122.820 -0.244 0.000 1.859 48 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 48 A C 2.123 179.629 177.584 -0.129 0.000 1.209 48 A CA 2.092 53.975 52.037 -0.256 0.000 0.639 48 A CB -1.036 17.718 19.000 -0.411 0.000 0.835 48 A HN 0.434 nan 8.150 nan 0.000 0.450 49 H N 0.249 119.286 119.070 -0.057 0.000 2.265 49 H HA -0.154 4.402 4.556 -0.000 0.000 0.293 49 H C 1.996 177.310 175.328 -0.023 0.000 1.089 49 H CA 1.849 57.877 56.048 -0.033 0.000 1.244 49 H CB -0.680 29.064 29.762 -0.031 0.000 1.355 49 H HN 0.568 nan 8.280 nan 0.000 0.485 50 K N -0.449 120.017 120.400 0.110 0.000 2.107 50 K HA -0.195 4.125 4.320 -0.000 0.000 0.211 50 K C 1.687 178.309 176.600 0.035 0.000 1.049 50 K CA 1.389 57.708 56.287 0.054 0.000 0.927 50 K CB -0.158 32.359 32.500 0.028 0.000 0.714 50 K HN 0.584 nan 8.250 nan 0.000 0.452 51 G N 0.440 109.255 108.800 0.024 0.000 2.201 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.212 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.212 51 G C 0.481 175.395 174.900 0.023 0.000 0.994 51 G CA 0.207 45.322 45.100 0.024 0.000 0.644 51 G HN 0.357 nan 8.290 nan 0.000 0.508 52 Q N -0.034 119.775 119.800 0.014 0.000 2.476 52 Q HA 0.293 4.633 4.340 -0.000 0.000 0.215 52 Q C 0.264 176.283 176.000 0.031 0.000 0.966 52 Q CA 0.491 56.305 55.803 0.019 0.000 0.976 52 Q CB -0.120 28.623 28.738 0.009 0.000 0.988 52 Q HN 0.560 nan 8.270 nan 0.000 0.526 53 L N 1.101 122.348 121.223 0.039 0.000 2.415 53 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 53 L C -2.409 174.529 176.870 0.114 0.000 0.984 53 L CA -2.342 52.553 54.840 0.092 0.000 0.853 53 L CB 1.626 43.702 42.059 0.029 0.000 1.215 53 L HN -0.186 nan 8.230 nan 0.000 0.419 54 P HA -0.039 nan 4.420 nan 0.000 0.258 54 P C 0.995 178.359 177.300 0.108 0.000 1.172 54 P CA 0.709 63.868 63.100 0.099 0.000 0.762 54 P CB 0.577 32.330 31.700 0.089 0.000 0.764 55 G N 2.411 111.256 108.800 0.076 0.000 2.309 55 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.286 55 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.286 55 G C 0.214 175.165 174.900 0.085 0.000 1.002 55 G CA 0.011 45.152 45.100 0.068 0.000 0.786 55 G HN 0.515 nan 8.290 nan 0.000 0.511 56 V N 0.829 120.804 119.914 0.103 0.000 2.339 56 V HA 0.449 4.569 4.120 -0.000 0.000 0.261 56 V C 0.918 177.045 176.094 0.055 0.000 1.058 56 V CA -0.136 62.230 62.300 0.110 0.000 0.897 56 V CB 0.771 32.681 31.823 0.145 0.000 1.052 56 V HN 0.543 nan 8.190 nan 0.000 0.480 57 R N 3.536 124.067 120.500 0.050 0.000 2.893 57 R HA 0.587 4.927 4.340 -0.000 0.000 0.223 57 R C -0.308 176.016 176.300 0.039 0.000 1.433 57 R CA -0.917 55.209 56.100 0.043 0.000 1.063 57 R CB 0.941 31.269 30.300 0.046 0.000 1.758 57 R HN 0.434 nan 8.270 nan 0.000 0.524 58 K N 0.625 121.058 120.400 0.055 0.000 2.463 58 K HA 0.357 4.677 4.320 -0.000 0.000 0.255 58 K C -0.912 175.749 176.600 0.102 0.000 0.942 58 K CA -0.352 55.976 56.287 0.068 0.000 0.814 58 K CB 1.851 34.396 32.500 0.074 0.000 1.122 58 K HN 0.768 nan 8.250 nan 0.000 0.425 59 A N 1.848 124.756 122.820 0.147 0.000 2.557 59 A HA 0.017 4.337 4.320 -0.000 0.000 0.257 59 A C 0.585 178.313 177.584 0.241 0.000 1.148 59 A CA 1.105 53.295 52.037 0.255 0.000 0.850 59 A CB 0.019 19.309 19.000 0.484 0.000 1.089 59 A HN 0.777 nan 8.150 nan 0.000 0.525 60 S N -1.667 114.245 115.700 0.353 0.000 3.750 60 S HA 0.210 4.680 4.470 -0.000 0.000 0.117 60 S C -0.620 174.112 174.600 0.220 0.000 0.847 60 S CA 0.325 58.638 58.200 0.188 0.000 0.850 60 S CB -1.157 62.113 63.200 0.117 0.000 1.149 60 S HN 1.283 nan 8.310 nan 0.000 0.694 61 W N 0.000 121.304 121.300 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 57.348 57.345 0.006 0.000 1.226 61 W CB 0.000 29.463 29.460 0.005 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535