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 1xnq_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 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.065 52.037 0.046 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 R N 0.941 121.465 120.500 0.040 0.000 2.390 3 R HA 0.407 4.747 4.340 -0.000 0.000 0.291 3 R C 1.055 177.377 176.300 0.037 0.000 1.070 3 R CA -0.350 55.770 56.100 0.033 0.000 1.014 3 R CB 0.991 31.309 30.300 0.030 0.000 1.007 3 R HN 0.524 nan 8.270 nan 0.000 0.466 4 K N 1.927 122.345 120.400 0.029 0.000 2.074 4 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 4 K C 1.880 178.497 176.600 0.029 0.000 1.048 4 K CA 1.920 58.223 56.287 0.026 0.000 0.926 4 K CB -0.265 32.246 32.500 0.019 0.000 0.713 4 K HN 0.692 nan 8.250 nan 0.000 0.444 5 A N 1.176 124.014 122.820 0.029 0.000 2.084 5 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 5 A C 1.890 179.501 177.584 0.045 0.000 1.161 5 A CA 1.339 53.395 52.037 0.032 0.000 0.653 5 A CB -0.416 18.602 19.000 0.029 0.000 0.802 5 A HN 0.229 nan 8.150 nan 0.000 0.457 6 L N -1.433 119.825 121.223 0.058 0.000 2.638 6 L HA 0.261 4.601 4.340 -0.000 0.000 0.232 6 L C 1.019 177.947 176.870 0.097 0.000 1.099 6 L CA 0.067 54.964 54.840 0.095 0.000 0.883 6 L CB 0.065 42.190 42.059 0.110 0.000 1.136 6 L HN 0.282 nan 8.230 nan 0.000 0.492 7 I N 0.636 121.241 120.570 0.058 0.000 3.749 7 I HA -0.075 4.095 4.170 -0.000 0.000 0.314 7 I C 1.521 177.641 176.117 0.005 0.000 1.278 7 I CA 0.204 61.526 61.300 0.037 0.000 1.158 7 I CB -0.148 37.871 38.000 0.031 0.000 1.018 7 I HN 0.264 nan 8.210 nan 0.000 0.435 8 E N 1.062 121.267 120.200 0.008 0.000 2.481 8 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 8 E C 1.964 178.534 176.600 -0.050 0.000 1.047 8 E CA 0.220 56.614 56.400 -0.011 0.000 0.867 8 E CB -0.202 29.501 29.700 0.006 0.000 0.858 8 E HN 0.160 nan 8.360 nan 0.000 0.513 9 K N 1.809 122.150 120.400 -0.097 0.000 2.293 9 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 9 K C 1.567 178.053 176.600 -0.190 0.000 1.045 9 K CA 1.289 57.429 56.287 -0.246 0.000 0.933 9 K CB -0.433 31.711 32.500 -0.595 0.000 0.736 9 K HN 0.276 nan 8.250 nan 0.000 0.463 10 A N 1.601 124.351 122.820 -0.116 0.000 2.234 10 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 10 A C 1.106 178.649 177.584 -0.068 0.000 1.167 10 A CA 0.592 52.580 52.037 -0.082 0.000 0.698 10 A CB -0.503 18.468 19.000 -0.049 0.000 0.779 10 A HN 0.412 nan 8.150 nan 0.000 0.475 11 K N 0.819 121.176 120.400 -0.072 0.000 2.351 11 K HA 0.026 4.346 4.320 -0.000 0.000 0.287 11 K C 0.529 177.097 176.600 -0.054 0.000 1.068 11 K CA -0.370 55.886 56.287 -0.053 0.000 0.998 11 K CB 0.218 32.693 32.500 -0.043 0.000 0.968 11 K HN 0.067 nan 8.250 nan 0.000 0.464 12 R N 3.000 123.474 120.500 -0.043 0.000 2.391 12 R HA 0.023 4.363 4.340 -0.000 0.000 0.225 12 R C -0.599 175.680 176.300 -0.034 0.000 1.079 12 R CA 0.356 56.433 56.100 -0.038 0.000 1.147 12 R CB -0.524 29.758 30.300 -0.032 0.000 1.103 12 R HN 0.511 nan 8.270 nan 0.000 0.499 13 T N 1.478 116.009 114.554 -0.037 0.000 3.410 13 T HA 0.193 4.543 4.350 -0.000 0.000 0.328 13 T C -1.650 173.026 174.700 -0.040 0.000 1.567 13 T CA -0.981 61.094 62.100 -0.041 0.000 1.626 13 T CB 1.767 70.611 68.868 -0.040 0.000 0.939 13 T HN 0.148 nan 8.240 nan 0.000 0.656 14 P HA -0.085 nan 4.420 nan 0.000 0.213 14 P C 0.851 178.130 177.300 -0.035 0.000 1.170 14 P CA 1.331 64.430 63.100 -0.002 0.000 0.893 14 P CB 0.520 32.239 31.700 0.032 0.000 0.784 15 K N -4.022 116.300 120.400 -0.129 0.000 3.541 15 K HA -0.046 4.274 4.320 -0.000 0.000 0.237 15 K C -1.010 175.156 176.600 -0.724 0.000 0.979 15 K CA 0.065 56.119 56.287 -0.388 0.000 1.033 15 K CB -0.949 31.339 32.500 -0.354 0.000 1.356 15 K HN 0.174 nan 8.250 nan 0.000 0.641 16 F N 1.871 121.830 119.950 0.015 0.000 2.839 16 F HA 0.194 4.721 4.527 -0.000 0.000 0.344 16 F C 0.797 176.607 175.800 0.018 0.000 1.242 16 F CA -0.576 57.434 58.000 0.016 0.000 1.091 16 F CB 1.404 40.416 39.000 0.019 0.000 1.374 16 F HN -0.053 nan 8.300 nan 0.000 0.553 17 K N 0.246 120.754 120.400 0.179 0.000 2.207 17 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 17 K C 1.369 178.033 176.600 0.106 0.000 1.046 17 K CA 2.488 58.839 56.287 0.107 0.000 0.929 17 K CB -0.667 31.881 32.500 0.081 0.000 0.720 17 K HN 0.529 nan 8.250 nan 0.000 0.463 18 V N -0.852 119.139 119.914 0.129 0.000 2.323 18 V HA -0.094 4.026 4.120 -0.000 0.000 0.244 18 V C 2.207 178.374 176.094 0.120 0.000 1.041 18 V CA 1.125 63.485 62.300 0.099 0.000 1.025 18 V CB -0.825 31.036 31.823 0.063 0.000 0.656 18 V HN 0.215 nan 8.190 nan 0.000 0.451 19 R N 1.850 122.443 120.500 0.156 0.000 2.276 19 R HA 0.016 4.356 4.340 -0.000 0.000 0.243 19 R C 1.181 177.609 176.300 0.213 0.000 1.161 19 R CA 1.023 57.231 56.100 0.179 0.000 1.007 19 R CB -0.754 29.668 30.300 0.204 0.000 0.867 19 R HN 0.642 nan 8.270 nan 0.000 0.472 20 A N 1.799 124.704 122.820 0.140 0.000 2.444 20 A HA 0.205 4.525 4.320 -0.000 0.000 0.273 20 A C -0.430 177.229 177.584 0.125 0.000 1.136 20 A CA -0.216 51.863 52.037 0.071 0.000 0.799 20 A CB -0.256 18.757 19.000 0.021 0.000 1.081 20 A HN 0.320 nan 8.150 nan 0.000 0.509 21 Y N 0.741 121.060 120.300 0.032 0.000 2.462 21 Y HA 0.685 5.235 4.550 -0.000 0.000 0.346 21 Y C 0.590 176.510 175.900 0.032 0.000 0.976 21 Y CA -0.694 57.424 58.100 0.031 0.000 1.044 21 Y CB 0.247 38.724 38.460 0.029 0.000 1.230 21 Y HN 0.683 nan 8.280 nan 0.000 0.455 22 T N 0.649 115.301 114.554 0.163 0.000 2.616 22 T HA 0.526 4.876 4.350 -0.000 0.000 0.327 22 T C -0.219 174.573 174.700 0.153 0.000 1.049 22 T CA -0.385 61.774 62.100 0.098 0.000 1.022 22 T CB 0.568 69.507 68.868 0.119 0.000 1.009 22 T HN 0.888 nan 8.240 nan 0.000 0.535 23 R N -1.962 118.601 120.500 0.105 0.000 2.753 23 R HA 0.337 4.677 4.340 -0.000 0.000 0.272 23 R C -1.367 174.986 176.300 0.089 0.000 1.034 23 R CA -0.868 55.304 56.100 0.121 0.000 0.869 23 R CB 1.255 31.608 30.300 0.089 0.000 1.264 23 R HN 0.859 nan 8.270 nan 0.000 0.481 24 C N 2.151 121.504 119.300 0.089 0.000 2.648 24 C HA 0.055 4.515 4.460 -0.000 0.000 0.415 24 C C 2.221 177.244 174.990 0.055 0.000 1.366 24 C CA 0.081 59.143 59.018 0.074 0.000 1.756 24 C CB 0.020 27.798 27.740 0.064 0.000 2.549 24 C HN 0.660 nan 8.230 nan 0.000 0.597 25 V N 6.281 126.228 119.914 0.054 0.000 2.720 25 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 25 V C 2.253 178.366 176.094 0.032 0.000 1.082 25 V CA 2.329 64.652 62.300 0.039 0.000 1.101 25 V CB -0.718 31.132 31.823 0.045 0.000 0.693 25 V HN 0.949 nan 8.190 nan 0.000 0.479 26 R N -1.331 119.189 120.500 0.034 0.000 2.344 26 R HA 0.080 4.420 4.340 -0.000 0.000 0.209 26 R C 1.744 178.058 176.300 0.024 0.000 0.886 26 R CA 1.121 57.236 56.100 0.026 0.000 1.040 26 R CB 0.390 30.703 30.300 0.021 0.000 1.114 26 R HN 0.720 nan 8.270 nan 0.000 0.547 27 C N -3.899 115.419 119.300 0.030 0.000 4.111 27 C HA 0.535 4.995 4.460 -0.000 0.000 0.443 27 C C 1.350 176.364 174.990 0.039 0.000 1.586 27 C CA 0.330 59.366 59.018 0.030 0.000 2.085 27 C CB 0.717 28.474 27.740 0.028 0.000 3.126 27 C HN 0.499 nan 8.230 nan 0.000 0.684 28 G N 1.467 110.296 108.800 0.049 0.000 2.199 28 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 28 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 28 G C 0.137 175.087 174.900 0.083 0.000 0.982 28 G CA 0.381 45.519 45.100 0.064 0.000 0.632 28 G HN 0.846 nan 8.290 nan 0.000 0.529 29 R N 1.145 121.687 120.500 0.070 0.000 2.549 29 R HA 0.411 4.751 4.340 -0.000 0.000 0.336 29 R C 0.918 177.277 176.300 0.098 0.000 0.891 29 R CA 1.024 57.168 56.100 0.072 0.000 1.102 29 R CB -0.096 30.241 30.300 0.061 0.000 0.899 29 R HN 0.889 nan 8.270 nan 0.000 0.407 30 A N 5.987 128.868 122.820 0.101 0.000 3.215 30 A HA 0.397 4.717 4.320 -0.000 0.000 0.269 30 A C -0.330 177.297 177.584 0.072 0.000 1.517 30 A CA -0.378 51.734 52.037 0.125 0.000 1.221 30 A CB -0.187 18.896 19.000 0.137 0.000 1.160 30 A HN 0.752 nan 8.150 nan 0.000 0.620 31 R N 0.023 120.571 120.500 0.079 0.000 2.808 31 R HA 0.275 4.615 4.340 -0.000 0.000 0.254 31 R C -0.284 176.067 176.300 0.085 0.000 1.145 31 R CA 0.543 56.680 56.100 0.061 0.000 1.066 31 R CB 1.079 31.402 30.300 0.038 0.000 1.268 31 R HN 1.144 nan 8.270 nan 0.000 0.447 32 S N -0.092 115.658 115.700 0.084 0.000 3.697 32 S HA -0.148 4.322 4.470 -0.000 0.000 0.388 32 S C -0.278 174.460 174.600 0.229 0.000 0.941 32 S CA 0.558 58.833 58.200 0.124 0.000 1.247 32 S CB -2.336 60.948 63.200 0.140 0.000 0.904 32 S HN 0.775 nan 8.310 nan 0.000 0.518 33 V N -0.713 119.322 119.914 0.202 0.000 2.240 33 V HA 0.607 4.727 4.120 -0.000 0.000 0.265 33 V C 0.259 176.548 176.094 0.325 0.000 1.073 33 V CA -1.284 61.169 62.300 0.255 0.000 0.857 33 V CB -0.741 31.187 31.823 0.175 0.000 1.114 33 V HN 0.423 nan 8.190 nan 0.000 0.469 34 Y N 3.146 123.527 120.300 0.135 0.000 2.802 34 Y HA 0.118 4.668 4.550 -0.000 0.000 0.333 34 Y C 1.919 177.962 175.900 0.239 0.000 1.244 34 Y CA 0.083 58.300 58.100 0.196 0.000 1.558 34 Y CB 0.034 38.656 38.460 0.271 0.000 1.233 34 Y HN 0.606 nan 8.280 nan 0.000 0.547 35 R N 1.926 122.603 120.500 0.295 0.000 2.112 35 R HA -0.274 4.066 4.340 -0.000 0.000 0.242 35 R C 1.931 178.369 176.300 0.231 0.000 1.137 35 R CA 2.118 58.346 56.100 0.213 0.000 0.944 35 R CB -0.552 29.832 30.300 0.141 0.000 0.857 35 R HN 0.724 nan 8.270 nan 0.000 0.435 36 F N 0.177 120.170 119.950 0.071 0.000 2.236 36 F HA -0.210 4.317 4.527 -0.000 0.000 0.302 36 F C 1.219 176.851 175.800 -0.279 0.000 1.073 36 F CA 1.465 59.386 58.000 -0.131 0.000 1.336 36 F CB 0.050 38.914 39.000 -0.227 0.000 1.040 36 F HN -0.065 nan 8.300 nan 0.000 0.507 37 F N -1.135 119.004 119.950 0.315 0.000 2.680 37 F HA 0.332 4.859 4.527 0.000 0.000 0.290 37 F C 2.091 177.934 175.800 0.072 0.000 1.114 37 F CA 0.650 58.753 58.000 0.171 0.000 1.333 37 F CB -0.071 39.041 39.000 0.186 0.000 1.091 37 F HN -0.038 nan 8.300 nan 0.000 0.606 38 G N 1.143 110.102 108.800 0.266 0.000 2.234 38 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 38 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 38 G C 0.282 175.277 174.900 0.159 0.000 0.987 38 G CA 0.159 45.354 45.100 0.158 0.000 0.625 38 G HN 0.221 nan 8.290 nan 0.000 0.532 39 L N 0.878 122.223 121.223 0.202 0.000 2.416 39 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 39 L C 1.717 178.647 176.870 0.100 0.000 1.093 39 L CA -0.671 54.233 54.840 0.106 0.000 0.801 39 L CB 1.133 43.204 42.059 0.021 0.000 1.191 39 L HN 0.538 nan 8.230 nan 0.000 0.459 40 C N 0.020 119.350 119.300 0.051 0.000 2.362 40 C HA 0.397 4.857 4.460 -0.000 0.000 0.363 40 C C 1.794 176.779 174.990 -0.008 0.000 1.220 40 C CA -0.886 58.176 59.018 0.073 0.000 2.379 40 C CB 1.024 28.802 27.740 0.063 0.000 2.351 40 C HN 1.011 nan 8.230 nan 0.000 0.582 41 R N 1.254 121.787 120.500 0.054 0.000 2.185 41 R HA -0.139 4.201 4.340 -0.000 0.000 0.247 41 R C 1.320 177.568 176.300 -0.087 0.000 1.159 41 R CA 2.353 58.438 56.100 -0.025 0.000 0.988 41 R CB -0.679 29.698 30.300 0.128 0.000 0.871 41 R HN 0.843 nan 8.270 nan 0.000 0.458 42 I N 0.578 121.124 120.570 -0.040 0.000 2.185 42 I HA -0.248 3.922 4.170 -0.000 0.000 0.235 42 I C 2.348 178.423 176.117 -0.070 0.000 1.069 42 I CA 1.135 62.411 61.300 -0.038 0.000 1.354 42 I CB -0.562 37.435 38.000 -0.006 0.000 1.093 42 I HN 0.275 nan 8.210 nan 0.000 0.411 43 C N 0.954 120.216 119.300 -0.063 0.000 2.401 43 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 43 C C 2.664 177.565 174.990 -0.147 0.000 1.233 43 C CA 0.006 58.981 59.018 -0.072 0.000 1.753 43 C CB -1.321 26.392 27.740 -0.045 0.000 2.029 43 C HN 0.513 nan 8.230 nan 0.000 0.478 44 L N 1.610 122.691 121.223 -0.237 0.000 1.976 44 L HA -0.237 4.103 4.340 -0.000 0.000 0.223 44 L C 2.746 179.400 176.870 -0.361 0.000 1.081 44 L CA 2.204 56.791 54.840 -0.421 0.000 0.784 44 L CB -1.202 40.503 42.059 -0.590 0.000 0.896 44 L HN 0.374 nan 8.230 nan 0.000 0.438 45 R N -0.623 119.701 120.500 -0.293 0.000 2.081 45 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 45 R C 2.144 178.326 176.300 -0.196 0.000 1.131 45 R CA 1.634 57.550 56.100 -0.307 0.000 0.960 45 R CB -0.037 30.167 30.300 -0.160 0.000 0.856 45 R HN 0.574 nan 8.270 nan 0.000 0.436 46 E N 0.434 120.604 120.200 -0.051 0.000 2.013 46 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 46 E C 2.126 178.730 176.600 0.008 0.000 1.018 46 E CA 1.759 58.179 56.400 0.034 0.000 0.834 46 E CB -0.343 29.363 29.700 0.010 0.000 0.770 46 E HN 0.303 nan 8.360 nan 0.000 0.459 47 L N 0.844 122.039 121.223 -0.047 0.000 1.990 47 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 47 L C 2.745 179.579 176.870 -0.061 0.000 1.072 47 L CA 1.211 56.026 54.840 -0.040 0.000 0.755 47 L CB -0.774 41.255 42.059 -0.051 0.000 0.889 47 L HN 0.182 nan 8.230 nan 0.000 0.432 48 A N -0.695 122.030 122.820 -0.158 0.000 1.927 48 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 48 A C 2.117 179.624 177.584 -0.128 0.000 1.185 48 A CA 1.981 53.903 52.037 -0.191 0.000 0.639 48 A CB -0.896 17.899 19.000 -0.342 0.000 0.820 48 A HN 0.478 nan 8.150 nan 0.000 0.451 49 H N -0.391 118.652 119.070 -0.045 0.000 2.457 49 H HA -0.003 4.553 4.556 0.000 0.000 0.294 49 H C 1.991 177.310 175.328 -0.016 0.000 1.064 49 H CA 1.529 57.560 56.048 -0.028 0.000 1.330 49 H CB -0.049 29.695 29.762 -0.029 0.000 1.395 49 H HN 0.603 nan 8.280 nan 0.000 0.541 50 K N -0.759 119.699 120.400 0.096 0.000 1.991 50 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 50 K C 1.272 177.898 176.600 0.043 0.000 1.045 50 K CA 1.128 57.449 56.287 0.057 0.000 0.937 50 K CB 0.418 32.940 32.500 0.036 0.000 0.720 50 K HN 0.373 nan 8.250 nan 0.000 0.438 51 G N 0.345 109.164 108.800 0.032 0.000 2.276 51 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.177 51 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.177 51 G C 0.368 175.287 174.900 0.031 0.000 1.017 51 G CA -0.311 44.808 45.100 0.030 0.000 0.750 51 G HN 0.186 nan 8.290 nan 0.000 0.506 52 Q N -0.351 119.466 119.800 0.028 0.000 2.444 52 Q HA 0.319 4.659 4.340 -0.000 0.000 0.206 52 Q C 0.767 176.802 176.000 0.058 0.000 0.948 52 Q CA 0.414 56.239 55.803 0.036 0.000 0.946 52 Q CB 0.307 29.062 28.738 0.028 0.000 1.027 52 Q HN 0.475 nan 8.270 nan 0.000 0.513 53 L N 3.555 124.816 121.223 0.064 0.000 2.272 53 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 53 L C -2.118 174.829 176.870 0.128 0.000 1.045 53 L CA -1.987 52.932 54.840 0.132 0.000 0.842 53 L CB 0.762 42.894 42.059 0.123 0.000 1.224 53 L HN -0.080 nan 8.230 nan 0.000 0.430 54 P HA 0.046 nan 4.420 nan 0.000 0.264 54 P C 0.822 178.191 177.300 0.114 0.000 1.193 54 P CA 0.786 63.944 63.100 0.097 0.000 0.763 54 P CB 1.399 33.144 31.700 0.076 0.000 0.810 55 G N 2.377 111.226 108.800 0.081 0.000 2.708 55 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.229 55 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.229 55 G C 0.170 175.114 174.900 0.073 0.000 1.236 55 G CA 0.173 45.318 45.100 0.074 0.000 0.749 55 G HN 0.589 nan 8.290 nan 0.000 0.515 56 V N 2.218 122.196 119.914 0.107 0.000 2.790 56 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 56 V C 0.829 176.943 176.094 0.033 0.000 1.142 56 V CA 1.711 64.061 62.300 0.082 0.000 1.282 56 V CB 0.982 32.864 31.823 0.097 0.000 0.877 56 V HN 0.881 nan 8.190 nan 0.000 0.504 57 R N 3.026 123.536 120.500 0.017 0.000 2.716 57 R HA 0.326 4.666 4.340 -0.000 0.000 0.271 57 R C -1.138 175.174 176.300 0.022 0.000 1.028 57 R CA -1.051 55.060 56.100 0.018 0.000 0.883 57 R CB 1.267 31.586 30.300 0.032 0.000 1.250 57 R HN 0.563 nan 8.270 nan 0.000 0.465 58 K N 1.696 122.118 120.400 0.035 0.000 2.402 58 K HA 0.159 4.479 4.320 -0.000 0.000 0.285 58 K C -0.072 176.582 176.600 0.092 0.000 1.054 58 K CA 0.231 56.552 56.287 0.055 0.000 1.001 58 K CB 1.069 33.609 32.500 0.066 0.000 0.946 58 K HN 0.629 nan 8.250 nan 0.000 0.473 59 A N 2.353 125.254 122.820 0.135 0.000 2.292 59 A HA 0.404 4.724 4.320 -0.000 0.000 0.265 59 A C 0.200 177.949 177.584 0.276 0.000 1.133 59 A CA 0.001 52.192 52.037 0.257 0.000 0.807 59 A CB 0.535 19.782 19.000 0.412 0.000 1.102 59 A HN 0.665 nan 8.150 nan 0.000 0.502 60 S N -1.287 114.707 115.700 0.490 0.000 2.779 60 S HA 0.431 4.901 4.470 -0.000 0.000 0.311 60 S C -1.281 173.592 174.600 0.456 0.000 0.807 60 S CA 0.209 58.560 58.200 0.251 0.000 0.761 60 S CB -0.736 62.530 63.200 0.110 0.000 0.974 60 S HN 2.108 nan 8.310 nan 0.000 0.518 61 W N 0.000 121.303 121.300 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 0.004 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