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 2uub_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 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.065 52.037 0.046 0.000 0.836 2 A CB 0.000 19.033 19.000 0.055 0.000 0.831 3 R N 1.610 122.134 120.500 0.039 0.000 2.537 3 R HA 0.201 4.541 4.340 -0.000 0.000 0.280 3 R C 1.277 177.599 176.300 0.036 0.000 1.058 3 R CA 0.025 56.145 56.100 0.033 0.000 1.057 3 R CB 0.814 31.133 30.300 0.032 0.000 0.973 3 R HN 0.783 nan 8.270 nan 0.000 0.438 4 K N 2.407 122.823 120.400 0.028 0.000 2.113 4 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 4 K C 1.729 178.345 176.600 0.027 0.000 1.047 4 K CA 1.802 58.104 56.287 0.025 0.000 0.928 4 K CB -0.091 32.420 32.500 0.018 0.000 0.716 4 K HN 0.736 nan 8.250 nan 0.000 0.446 5 A N 0.520 123.357 122.820 0.028 0.000 2.186 5 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 5 A C 1.757 179.367 177.584 0.043 0.000 1.159 5 A CA 1.156 53.211 52.037 0.030 0.000 0.680 5 A CB -0.274 18.743 19.000 0.028 0.000 0.787 5 A HN 0.277 nan 8.150 nan 0.000 0.467 6 L N -1.399 119.857 121.223 0.055 0.000 2.556 6 L HA 0.233 4.573 4.340 -0.000 0.000 0.226 6 L C 1.456 178.374 176.870 0.081 0.000 1.089 6 L CA 0.106 55.000 54.840 0.090 0.000 0.864 6 L CB -0.003 42.122 42.059 0.110 0.000 1.067 6 L HN 0.278 nan 8.230 nan 0.000 0.477 7 I N 0.937 121.536 120.570 0.048 0.000 3.456 7 I HA -0.154 4.016 4.170 -0.000 0.000 0.291 7 I C 1.820 177.932 176.117 -0.009 0.000 1.307 7 I CA 0.378 61.690 61.300 0.021 0.000 1.333 7 I CB -0.184 37.828 38.000 0.020 0.000 1.032 7 I HN 0.339 nan 8.210 nan 0.000 0.506 8 E N 1.348 121.549 120.200 0.001 0.000 2.409 8 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 8 E C 1.952 178.522 176.600 -0.051 0.000 1.024 8 E CA 0.504 56.896 56.400 -0.013 0.000 0.861 8 E CB -0.361 29.343 29.700 0.007 0.000 0.788 8 E HN 0.200 nan 8.360 nan 0.000 0.521 9 K N 1.646 121.986 120.400 -0.099 0.000 2.296 9 K HA -0.276 4.044 4.320 -0.000 0.000 0.206 9 K C 1.573 178.056 176.600 -0.196 0.000 1.042 9 K CA 1.642 57.775 56.287 -0.258 0.000 0.934 9 K CB -0.585 31.625 32.500 -0.483 0.000 0.727 9 K HN 0.334 nan 8.250 nan 0.000 0.480 10 A N 1.078 123.828 122.820 -0.118 0.000 2.259 10 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 10 A C 1.071 178.616 177.584 -0.066 0.000 1.178 10 A CA 0.617 52.604 52.037 -0.083 0.000 0.734 10 A CB -0.382 18.586 19.000 -0.054 0.000 0.774 10 A HN 0.271 nan 8.150 nan 0.000 0.481 11 K N 1.352 121.713 120.400 -0.065 0.000 1.925 11 K HA 0.007 4.327 4.320 -0.000 0.000 0.216 11 K C 1.137 177.711 176.600 -0.044 0.000 1.159 11 K CA 0.031 56.291 56.287 -0.044 0.000 1.219 11 K CB -0.434 32.047 32.500 -0.030 0.000 1.143 11 K HN 0.230 nan 8.250 nan 0.000 0.258 12 R N 0.203 120.678 120.500 -0.042 0.000 2.294 12 R HA -0.118 4.222 4.340 -0.000 0.000 0.250 12 R C 0.097 176.375 176.300 -0.037 0.000 1.181 12 R CA 1.512 57.590 56.100 -0.037 0.000 1.016 12 R CB -0.669 29.611 30.300 -0.033 0.000 0.869 12 R HN 0.590 nan 8.270 nan 0.000 0.476 13 T N -0.902 113.628 114.554 -0.040 0.000 3.254 13 T HA 0.318 4.668 4.350 -0.000 0.000 0.385 13 T C -1.879 172.787 174.700 -0.056 0.000 1.528 13 T CA -1.482 60.587 62.100 -0.053 0.000 1.212 13 T CB 1.770 70.606 68.868 -0.053 0.000 1.145 13 T HN 0.024 nan 8.240 nan 0.000 0.631 14 P HA 0.313 nan 4.420 nan 0.000 0.263 14 P C 0.674 177.914 177.300 -0.099 0.000 1.448 14 P CA -0.328 62.757 63.100 -0.024 0.000 0.983 14 P CB 0.321 32.039 31.700 0.030 0.000 1.481 15 K N -1.270 118.980 120.400 -0.251 0.000 8.070 15 K HA -0.211 4.109 4.320 -0.000 0.000 0.487 15 K C -0.407 175.688 176.600 -0.842 0.000 0.363 15 K CA 1.753 57.646 56.287 -0.657 0.000 1.957 15 K CB -1.533 30.425 32.500 -0.902 0.000 0.676 15 K HN 0.194 nan 8.250 nan 0.000 0.908 16 F N 0.633 120.593 119.950 0.016 0.000 2.539 16 F HA 0.349 4.876 4.527 -0.000 0.000 0.318 16 F C 0.992 176.804 175.800 0.020 0.000 1.135 16 F CA -0.995 57.015 58.000 0.016 0.000 0.915 16 F CB 1.576 40.586 39.000 0.017 0.000 1.176 16 F HN -0.170 nan 8.300 nan 0.000 0.440 17 K N 1.230 121.729 120.400 0.166 0.000 2.286 17 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 17 K C 1.574 178.245 176.600 0.118 0.000 1.045 17 K CA 1.822 58.172 56.287 0.105 0.000 0.935 17 K CB 0.007 32.550 32.500 0.072 0.000 0.737 17 K HN 0.679 nan 8.250 nan 0.000 0.460 18 V N -0.965 119.036 119.914 0.146 0.000 2.295 18 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 18 V C 2.017 178.188 176.094 0.128 0.000 1.049 18 V CA 1.541 63.905 62.300 0.107 0.000 1.024 18 V CB -0.791 31.070 31.823 0.063 0.000 0.648 18 V HN 0.262 nan 8.190 nan 0.000 0.447 19 R N 1.592 122.197 120.500 0.176 0.000 2.249 19 R HA 0.114 4.454 4.340 -0.000 0.000 0.230 19 R C 1.247 177.691 176.300 0.241 0.000 1.121 19 R CA 0.864 57.083 56.100 0.198 0.000 0.997 19 R CB -0.592 29.847 30.300 0.232 0.000 0.867 19 R HN 0.600 nan 8.270 nan 0.000 0.465 20 A N 1.853 124.772 122.820 0.165 0.000 2.524 20 A HA 0.140 4.460 4.320 -0.000 0.000 0.250 20 A C -0.468 177.220 177.584 0.172 0.000 1.078 20 A CA 0.084 52.184 52.037 0.105 0.000 0.761 20 A CB -0.291 18.738 19.000 0.047 0.000 1.012 20 A HN 0.353 nan 8.150 nan 0.000 0.500 21 Y N 0.479 120.795 120.300 0.028 0.000 2.457 21 Y HA 0.651 5.201 4.550 -0.000 0.000 0.343 21 Y C 0.144 176.058 175.900 0.024 0.000 0.994 21 Y CA -0.837 57.278 58.100 0.024 0.000 1.031 21 Y CB 0.590 39.064 38.460 0.023 0.000 1.246 21 Y HN 0.544 nan 8.280 nan 0.000 0.449 22 T N 3.832 118.462 114.554 0.128 0.000 2.903 22 T HA 0.324 4.674 4.350 -0.000 0.000 0.314 22 T C -0.455 174.313 174.700 0.114 0.000 1.078 22 T CA 0.004 62.142 62.100 0.065 0.000 1.114 22 T CB 0.207 69.125 68.868 0.083 0.000 0.987 22 T HN 0.876 nan 8.240 nan 0.000 0.548 23 R N 2.055 122.587 120.500 0.053 0.000 2.629 23 R HA 0.372 4.712 4.340 -0.000 0.000 0.266 23 R C -1.054 175.287 176.300 0.067 0.000 1.051 23 R CA -0.835 55.316 56.100 0.084 0.000 0.895 23 R CB 1.098 31.419 30.300 0.035 0.000 1.246 23 R HN 0.790 nan 8.270 nan 0.000 0.459 24 C N 3.877 123.228 119.300 0.084 0.000 2.638 24 C HA 0.030 4.490 4.460 -0.000 0.000 0.410 24 C C 2.161 177.183 174.990 0.054 0.000 1.404 24 C CA 0.070 59.135 59.018 0.078 0.000 1.651 24 C CB -0.358 27.429 27.740 0.078 0.000 2.495 24 C HN 0.689 nan 8.230 nan 0.000 0.606 25 V N 6.264 126.210 119.914 0.053 0.000 2.626 25 V HA -0.079 4.041 4.120 -0.000 0.000 0.252 25 V C 2.368 178.482 176.094 0.032 0.000 1.067 25 V CA 2.454 64.776 62.300 0.037 0.000 1.081 25 V CB -0.654 31.193 31.823 0.040 0.000 0.686 25 V HN 0.981 nan 8.190 nan 0.000 0.468 26 R N -0.200 120.322 120.500 0.036 0.000 2.156 26 R HA 0.031 4.371 4.340 -0.000 0.000 0.207 26 R C 1.897 178.211 176.300 0.025 0.000 1.040 26 R CA 1.734 57.850 56.100 0.026 0.000 1.013 26 R CB -0.274 30.038 30.300 0.020 0.000 0.931 26 R HN 0.745 nan 8.270 nan 0.000 0.465 27 C N -3.135 116.184 119.300 0.032 0.000 3.785 27 C HA 0.626 5.086 4.460 -0.000 0.000 0.312 27 C C 1.370 176.382 174.990 0.038 0.000 1.566 27 C CA -0.028 59.009 59.018 0.031 0.000 1.837 27 C CB 0.368 28.127 27.740 0.032 0.000 2.826 27 C HN 0.568 nan 8.230 nan 0.000 0.667 28 G N 1.507 110.333 108.800 0.043 0.000 2.176 28 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 28 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 28 G C 0.167 175.110 174.900 0.070 0.000 0.979 28 G CA 0.360 45.490 45.100 0.051 0.000 0.641 28 G HN 0.837 nan 8.290 nan 0.000 0.530 29 R N 0.929 121.470 120.500 0.069 0.000 2.494 29 R HA 0.445 4.785 4.340 -0.000 0.000 0.291 29 R C 1.595 177.957 176.300 0.104 0.000 0.953 29 R CA 1.438 57.584 56.100 0.077 0.000 1.098 29 R CB 0.368 30.712 30.300 0.074 0.000 0.911 29 R HN 0.646 nan 8.270 nan 0.000 0.407 30 A N 5.439 128.324 122.820 0.108 0.000 1.956 30 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 30 A C 0.441 178.084 177.584 0.100 0.000 1.188 30 A CA 0.555 52.679 52.037 0.145 0.000 0.675 30 A CB 0.098 19.172 19.000 0.122 0.000 0.845 30 A HN 0.622 nan 8.150 nan 0.000 0.455 31 R N -0.265 120.274 120.500 0.064 0.000 2.457 31 R HA 0.393 4.733 4.340 -0.000 0.000 0.284 31 R C -0.060 176.276 176.300 0.059 0.000 1.024 31 R CA 0.328 56.455 56.100 0.046 0.000 1.025 31 R CB 0.821 31.138 30.300 0.027 0.000 1.063 31 R HN 0.319 nan 8.270 nan 0.000 0.493 32 S N 0.534 116.259 115.700 0.042 0.000 3.697 32 S HA -0.129 4.341 4.470 -0.000 0.000 0.388 32 S C -0.402 174.262 174.600 0.107 0.000 0.941 32 S CA 0.401 58.629 58.200 0.045 0.000 1.247 32 S CB -0.944 62.299 63.200 0.072 0.000 0.904 32 S HN 0.502 nan 8.310 nan 0.000 0.518 33 V N 1.716 121.684 119.914 0.090 0.000 2.357 33 V HA 0.718 4.838 4.120 -0.000 0.000 0.284 33 V C 0.004 176.200 176.094 0.170 0.000 1.018 33 V CA -1.075 61.328 62.300 0.172 0.000 0.841 33 V CB 0.666 32.574 31.823 0.142 0.000 0.991 33 V HN 0.330 nan 8.190 nan 0.000 0.437 34 Y N 3.879 124.262 120.300 0.140 0.000 2.497 34 Y HA 0.376 4.926 4.550 -0.000 0.000 0.334 34 Y C 1.784 177.790 175.900 0.177 0.000 1.199 34 Y CA 0.020 58.227 58.100 0.179 0.000 1.425 34 Y CB 0.828 39.459 38.460 0.286 0.000 1.291 34 Y HN 0.658 nan 8.280 nan 0.000 0.562 35 R N 1.443 122.097 120.500 0.257 0.000 2.055 35 R HA -0.154 4.186 4.340 -0.000 0.000 0.228 35 R C 1.865 178.258 176.300 0.155 0.000 1.143 35 R CA 1.343 57.541 56.100 0.164 0.000 0.945 35 R CB -0.474 29.887 30.300 0.101 0.000 0.841 35 R HN 0.717 nan 8.270 nan 0.000 0.429 36 F N 0.227 120.169 119.950 -0.014 0.000 2.323 36 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 36 F C 0.943 176.492 175.800 -0.419 0.000 1.060 36 F CA 1.489 59.340 58.000 -0.249 0.000 1.398 36 F CB 0.122 38.892 39.000 -0.384 0.000 1.075 36 F HN -0.023 nan 8.300 nan 0.000 0.540 37 F N -2.139 117.966 119.950 0.259 0.000 2.784 37 F HA 0.299 4.826 4.527 0.000 0.000 0.316 37 F C 1.953 177.804 175.800 0.086 0.000 1.026 37 F CA 0.427 58.521 58.000 0.155 0.000 1.188 37 F CB 0.086 39.180 39.000 0.156 0.000 0.999 37 F HN -0.157 nan 8.300 nan 0.000 0.605 38 G N 1.682 110.652 108.800 0.284 0.000 2.179 38 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 38 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 38 G C 0.150 175.157 174.900 0.179 0.000 0.977 38 G CA 0.213 45.419 45.100 0.175 0.000 0.641 38 G HN 0.217 nan 8.290 nan 0.000 0.533 39 L N 0.851 122.216 121.223 0.236 0.000 2.360 39 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 39 L C 1.736 178.716 176.870 0.183 0.000 1.057 39 L CA -0.811 54.117 54.840 0.147 0.000 0.803 39 L CB 1.211 43.294 42.059 0.041 0.000 1.207 39 L HN 0.498 nan 8.230 nan 0.000 0.445 40 C N 0.744 120.121 119.300 0.127 0.000 2.422 40 C HA 0.357 4.817 4.460 -0.000 0.000 0.364 40 C C 1.852 176.921 174.990 0.132 0.000 1.251 40 C CA -0.818 58.297 59.018 0.162 0.000 2.441 40 C CB 0.853 28.658 27.740 0.108 0.000 2.393 40 C HN 1.027 nan 8.230 nan 0.000 0.606 41 R N 1.147 121.767 120.500 0.199 0.000 2.211 41 R HA -0.083 4.257 4.340 -0.000 0.000 0.240 41 R C 1.261 177.573 176.300 0.021 0.000 1.144 41 R CA 2.199 58.382 56.100 0.138 0.000 0.992 41 R CB -0.805 29.630 30.300 0.224 0.000 0.869 41 R HN 0.841 nan 8.270 nan 0.000 0.462 42 I N 0.002 120.589 120.570 0.028 0.000 2.296 42 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 42 I C 2.022 178.124 176.117 -0.026 0.000 1.087 42 I CA 0.728 62.032 61.300 0.007 0.000 1.393 42 I CB -0.431 37.583 38.000 0.024 0.000 1.093 42 I HN 0.226 nan 8.210 nan 0.000 0.421 43 C N 1.057 120.341 119.300 -0.027 0.000 2.413 43 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 43 C C 2.739 177.653 174.990 -0.126 0.000 1.248 43 C CA 0.305 59.293 59.018 -0.050 0.000 1.742 43 C CB -1.192 26.532 27.740 -0.028 0.000 2.017 43 C HN 0.554 nan 8.230 nan 0.000 0.481 44 L N 2.139 123.248 121.223 -0.191 0.000 2.042 44 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 44 L C 2.618 179.288 176.870 -0.334 0.000 1.076 44 L CA 1.994 56.612 54.840 -0.370 0.000 0.749 44 L CB -1.137 40.631 42.059 -0.485 0.000 0.893 44 L HN 0.318 nan 8.230 nan 0.000 0.432 45 R N -0.503 119.856 120.500 -0.234 0.000 2.073 45 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 45 R C 2.154 178.334 176.300 -0.199 0.000 1.134 45 R CA 1.793 57.747 56.100 -0.243 0.000 0.952 45 R CB -0.179 30.072 30.300 -0.083 0.000 0.850 45 R HN 0.607 nan 8.270 nan 0.000 0.433 46 E N 0.512 120.680 120.200 -0.053 0.000 2.007 46 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 46 E C 2.163 178.755 176.600 -0.014 0.000 0.999 46 E CA 1.604 58.023 56.400 0.033 0.000 0.811 46 E CB -0.224 29.484 29.700 0.014 0.000 0.762 46 E HN 0.311 nan 8.360 nan 0.000 0.450 47 L N 0.813 121.987 121.223 -0.083 0.000 2.042 47 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 47 L C 2.661 179.459 176.870 -0.119 0.000 1.076 47 L CA 1.012 55.798 54.840 -0.089 0.000 0.749 47 L CB -0.635 41.354 42.059 -0.116 0.000 0.893 47 L HN 0.174 nan 8.230 nan 0.000 0.432 48 A N -0.820 121.863 122.820 -0.228 0.000 1.986 48 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 48 A C 2.086 179.566 177.584 -0.174 0.000 1.171 48 A CA 1.650 53.536 52.037 -0.252 0.000 0.640 48 A CB -0.726 18.047 19.000 -0.379 0.000 0.811 48 A HN 0.442 nan 8.150 nan 0.000 0.451 49 H N -0.182 118.851 119.070 -0.061 0.000 2.395 49 H HA 0.020 4.576 4.556 0.000 0.000 0.299 49 H C 1.762 177.074 175.328 -0.028 0.000 1.070 49 H CA 1.473 57.498 56.048 -0.039 0.000 1.356 49 H CB -0.136 29.604 29.762 -0.036 0.000 1.401 49 H HN 0.526 nan 8.280 nan 0.000 0.524 50 K N -0.172 120.282 120.400 0.091 0.000 2.362 50 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 50 K C 1.156 177.773 176.600 0.028 0.000 1.046 50 K CA 0.716 57.030 56.287 0.046 0.000 0.952 50 K CB 0.323 32.838 32.500 0.026 0.000 0.753 50 K HN 0.448 nan 8.250 nan 0.000 0.466 51 G N 1.433 110.244 108.800 0.018 0.000 2.175 51 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 51 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 51 G C 0.463 175.369 174.900 0.010 0.000 0.982 51 G CA 0.128 45.236 45.100 0.013 0.000 0.641 51 G HN 0.386 nan 8.290 nan 0.000 0.527 52 Q N -0.439 119.362 119.800 0.001 0.000 2.431 52 Q HA 0.300 4.640 4.340 -0.000 0.000 0.210 52 Q C 0.513 176.519 176.000 0.011 0.000 0.958 52 Q CA 0.417 56.223 55.803 0.006 0.000 0.957 52 Q CB 0.050 28.788 28.738 -0.001 0.000 1.007 52 Q HN 0.559 nan 8.270 nan 0.000 0.511 53 L N 1.680 122.909 121.223 0.009 0.000 2.353 53 L HA 0.395 4.735 4.340 -0.000 0.000 0.270 53 L C -2.368 174.555 176.870 0.088 0.000 1.003 53 L CA -2.182 52.689 54.840 0.052 0.000 0.862 53 L CB 1.348 43.388 42.059 -0.032 0.000 1.221 53 L HN -0.182 nan 8.230 nan 0.000 0.430 54 P HA -0.016 nan 4.420 nan 0.000 0.260 54 P C 1.034 178.400 177.300 0.110 0.000 1.172 54 P CA 0.916 64.075 63.100 0.097 0.000 0.760 54 P CB 0.716 32.475 31.700 0.099 0.000 0.773 55 G N 1.963 110.807 108.800 0.073 0.000 2.322 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 55 G C 0.321 175.255 174.900 0.057 0.000 0.992 55 G CA 0.242 45.379 45.100 0.062 0.000 0.624 55 G HN 0.558 nan 8.290 nan 0.000 0.543 56 V N 2.288 122.247 119.914 0.075 0.000 2.450 56 V HA 0.424 4.544 4.120 -0.000 0.000 0.281 56 V C 0.933 177.032 176.094 0.008 0.000 1.019 56 V CA 0.749 63.079 62.300 0.049 0.000 1.062 56 V CB 0.931 32.780 31.823 0.045 0.000 0.979 56 V HN 0.601 nan 8.190 nan 0.000 0.477 57 R N 4.168 124.672 120.500 0.006 0.000 2.930 57 R HA 0.469 4.809 4.340 -0.000 0.000 0.257 57 R C -0.639 175.667 176.300 0.011 0.000 1.107 57 R CA -1.100 55.006 56.100 0.010 0.000 0.999 57 R CB 1.400 31.714 30.300 0.023 0.000 1.209 57 R HN 0.474 nan 8.270 nan 0.000 0.486 58 K N 1.295 121.711 120.400 0.028 0.000 2.316 58 K HA 0.225 4.545 4.320 -0.000 0.000 0.289 58 K C -0.433 176.214 176.600 0.078 0.000 1.070 58 K CA -0.069 56.245 56.287 0.044 0.000 0.928 58 K CB 1.406 33.938 32.500 0.054 0.000 1.039 58 K HN 0.609 nan 8.250 nan 0.000 0.480 59 A N 2.248 125.139 122.820 0.117 0.000 2.332 59 A HA 0.397 4.717 4.320 -0.000 0.000 0.258 59 A C 0.112 177.852 177.584 0.261 0.000 1.087 59 A CA -0.092 52.082 52.037 0.227 0.000 0.802 59 A CB 0.631 19.828 19.000 0.329 0.000 1.042 59 A HN 0.621 nan 8.150 nan 0.000 0.489 60 S N 0.158 116.105 115.700 0.412 0.000 2.579 60 S HA 0.608 5.078 4.470 -0.000 0.000 0.290 60 S C -1.364 173.498 174.600 0.437 0.000 1.123 60 S CA 0.108 58.444 58.200 0.227 0.000 0.894 60 S CB 0.120 63.371 63.200 0.085 0.000 1.095 60 S HN 1.997 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.301 121.300 0.001 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.346 57.345 0.001 0.000 1.226 61 W CB 0.000 29.460 29.460 0.000 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535