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 1xmq_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 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.064 52.037 0.046 0.000 0.836 2 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 R N 0.705 121.227 120.500 0.037 0.000 2.457 3 R HA 0.463 4.803 4.340 -0.000 0.000 0.284 3 R C 1.196 177.515 176.300 0.032 0.000 1.024 3 R CA -0.549 55.569 56.100 0.030 0.000 1.025 3 R CB 1.131 31.447 30.300 0.027 0.000 1.063 3 R HN 0.461 nan 8.270 nan 0.000 0.493 4 K N 1.634 122.049 120.400 0.024 0.000 2.015 4 K HA -0.284 4.036 4.320 -0.000 0.000 0.216 4 K C 1.963 178.577 176.600 0.024 0.000 1.052 4 K CA 2.208 58.508 56.287 0.021 0.000 0.937 4 K CB -0.310 32.199 32.500 0.015 0.000 0.719 4 K HN 0.723 nan 8.250 nan 0.000 0.446 5 A N 1.201 124.034 122.820 0.023 0.000 1.997 5 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 5 A C 1.847 179.453 177.584 0.037 0.000 1.172 5 A CA 1.462 53.514 52.037 0.025 0.000 0.645 5 A CB -0.575 18.439 19.000 0.023 0.000 0.813 5 A HN 0.291 nan 8.150 nan 0.000 0.454 6 L N -0.305 120.947 121.223 0.048 0.000 2.645 6 L HA 0.210 4.550 4.340 -0.000 0.000 0.234 6 L C 0.033 176.957 176.870 0.089 0.000 1.165 6 L CA 0.030 54.917 54.840 0.078 0.000 0.944 6 L CB -0.087 42.021 42.059 0.082 0.000 1.149 6 L HN 0.356 nan 8.230 nan 0.000 0.446 7 I N 0.183 120.783 120.570 0.050 0.000 3.207 7 I HA 0.019 4.189 4.170 -0.000 0.000 0.343 7 I C 0.896 177.012 176.117 -0.001 0.000 1.378 7 I CA 0.160 61.476 61.300 0.028 0.000 1.004 7 I CB 0.184 38.196 38.000 0.021 0.000 1.836 7 I HN 0.262 nan 8.210 nan 0.000 0.513 8 E N 1.142 121.341 120.200 -0.001 0.000 2.496 8 E HA 0.057 4.407 4.350 -0.000 0.000 0.200 8 E C 1.529 178.081 176.600 -0.080 0.000 1.016 8 E CA -0.280 56.107 56.400 -0.022 0.000 0.962 8 E CB 0.354 30.058 29.700 0.007 0.000 1.071 8 E HN 0.220 nan 8.360 nan 0.000 0.457 9 K N 1.594 121.902 120.400 -0.154 0.000 2.186 9 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 9 K C 1.704 178.182 176.600 -0.203 0.000 1.052 9 K CA 1.088 57.175 56.287 -0.333 0.000 0.965 9 K CB -0.063 32.106 32.500 -0.551 0.000 0.746 9 K HN 0.205 nan 8.250 nan 0.000 0.457 10 A N 1.679 124.425 122.820 -0.123 0.000 2.178 10 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 10 A C 1.175 178.717 177.584 -0.069 0.000 1.157 10 A CA 0.462 52.450 52.037 -0.082 0.000 0.689 10 A CB -0.421 18.547 19.000 -0.052 0.000 0.787 10 A HN 0.332 nan 8.150 nan 0.000 0.465 11 K N 1.036 121.392 120.400 -0.073 0.000 2.315 11 K HA 0.010 4.330 4.320 -0.000 0.000 0.281 11 K C 0.549 177.114 176.600 -0.058 0.000 1.086 11 K CA -0.225 56.028 56.287 -0.057 0.000 1.042 11 K CB 0.147 32.617 32.500 -0.050 0.000 0.949 11 K HN 0.077 nan 8.250 nan 0.000 0.450 12 R N 2.045 122.517 120.500 -0.047 0.000 2.369 12 R HA -0.026 4.314 4.340 -0.000 0.000 0.200 12 R C -0.194 176.081 176.300 -0.041 0.000 1.046 12 R CA 0.586 56.661 56.100 -0.041 0.000 1.057 12 R CB -0.161 30.119 30.300 -0.033 0.000 0.888 12 R HN 0.442 nan 8.270 nan 0.000 0.474 13 T N 1.572 116.099 114.554 -0.046 0.000 3.427 13 T HA 0.172 4.522 4.350 -0.000 0.000 0.306 13 T C -1.515 173.147 174.700 -0.063 0.000 1.733 13 T CA -1.049 61.018 62.100 -0.054 0.000 1.599 13 T CB 1.529 70.365 68.868 -0.053 0.000 0.964 13 T HN 0.138 nan 8.240 nan 0.000 0.701 14 P HA -0.074 nan 4.420 nan 0.000 0.217 14 P C 0.886 178.130 177.300 -0.093 0.000 1.150 14 P CA 1.124 64.200 63.100 -0.040 0.000 0.832 14 P CB 0.522 32.221 31.700 -0.002 0.000 0.787 15 K N -3.578 116.719 120.400 -0.172 0.000 3.143 15 K HA -0.090 4.230 4.320 -0.000 0.000 0.344 15 K C -0.719 175.501 176.600 -0.632 0.000 0.677 15 K CA 0.440 56.465 56.287 -0.437 0.000 1.502 15 K CB -1.164 31.012 32.500 -0.539 0.000 1.096 15 K HN 0.176 nan 8.250 nan 0.000 0.511 16 F N 1.552 121.511 119.950 0.015 0.000 2.607 16 F HA 0.215 4.742 4.527 -0.000 0.000 0.322 16 F C 0.897 176.708 175.800 0.019 0.000 1.176 16 F CA -0.618 57.391 58.000 0.016 0.000 0.977 16 F CB 1.597 40.609 39.000 0.019 0.000 1.242 16 F HN -0.038 nan 8.300 nan 0.000 0.465 17 K N 0.483 121.003 120.400 0.199 0.000 2.163 17 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 17 K C 1.457 178.125 176.600 0.114 0.000 1.048 17 K CA 2.492 58.848 56.287 0.116 0.000 0.928 17 K CB -0.829 31.723 32.500 0.086 0.000 0.716 17 K HN 0.533 nan 8.250 nan 0.000 0.459 18 V N -0.466 119.527 119.914 0.132 0.000 2.295 18 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 18 V C 2.327 178.502 176.094 0.135 0.000 1.049 18 V CA 1.641 64.005 62.300 0.106 0.000 1.024 18 V CB -0.870 30.994 31.823 0.067 0.000 0.648 18 V HN 0.277 nan 8.190 nan 0.000 0.447 19 R N 1.778 122.384 120.500 0.176 0.000 2.127 19 R HA 0.089 4.429 4.340 -0.000 0.000 0.238 19 R C 1.367 177.804 176.300 0.228 0.000 1.134 19 R CA 1.070 57.288 56.100 0.196 0.000 0.975 19 R CB -0.717 29.704 30.300 0.201 0.000 0.865 19 R HN 0.647 nan 8.270 nan 0.000 0.447 20 A N 1.538 124.440 122.820 0.137 0.000 2.498 20 A HA 0.222 4.542 4.320 -0.000 0.000 0.239 20 A C -0.390 177.274 177.584 0.133 0.000 1.068 20 A CA 0.107 52.174 52.037 0.049 0.000 0.766 20 A CB -0.101 18.899 19.000 -0.000 0.000 1.003 20 A HN 0.355 nan 8.150 nan 0.000 0.497 21 Y N -1.115 119.202 120.300 0.029 0.000 2.571 21 Y HA 0.562 5.112 4.550 -0.000 0.000 0.341 21 Y C 1.012 176.930 175.900 0.030 0.000 1.076 21 Y CA -0.512 57.605 58.100 0.028 0.000 1.029 21 Y CB -0.007 38.469 38.460 0.027 0.000 1.308 21 Y HN 0.790 nan 8.280 nan 0.000 0.461 22 T N -0.569 114.100 114.554 0.192 0.000 2.210 22 T HA -0.249 4.101 4.350 -0.000 0.000 0.204 22 T C 0.450 175.217 174.700 0.112 0.000 1.651 22 T CA 1.486 63.662 62.100 0.127 0.000 1.240 22 T CB -0.561 68.394 68.868 0.146 0.000 0.866 22 T HN 1.026 nan 8.240 nan 0.000 0.385 23 R N -0.640 119.979 120.500 0.198 0.000 1.181 23 R HA -0.144 4.196 4.340 -0.000 0.000 0.422 23 R C -0.339 176.024 176.300 0.105 0.000 1.335 23 R CA 0.040 56.246 56.100 0.177 0.000 1.047 23 R CB -1.420 28.988 30.300 0.181 0.000 3.189 23 R HN 0.877 nan 8.270 nan 0.000 0.504 24 C N 4.552 123.914 119.300 0.103 0.000 2.334 24 C HA -0.003 4.457 4.460 -0.000 0.000 0.395 24 C C 2.227 177.252 174.990 0.059 0.000 1.507 24 C CA 0.689 59.757 59.018 0.082 0.000 1.494 24 C CB 0.032 27.815 27.740 0.070 0.000 2.509 24 C HN 0.585 nan 8.230 nan 0.000 0.599 25 V N 6.263 126.210 119.914 0.054 0.000 3.217 25 V HA -0.003 4.117 4.120 -0.000 0.000 0.264 25 V C 2.221 178.333 176.094 0.030 0.000 1.135 25 V CA 2.154 64.475 62.300 0.035 0.000 1.142 25 V CB -0.742 31.102 31.823 0.034 0.000 0.754 25 V HN 0.940 nan 8.190 nan 0.000 0.484 26 R N -1.084 119.436 120.500 0.033 0.000 2.279 26 R HA 0.052 4.392 4.340 -0.000 0.000 0.195 26 R C 1.849 178.163 176.300 0.024 0.000 0.905 26 R CA 1.268 57.383 56.100 0.025 0.000 1.044 26 R CB 0.316 30.628 30.300 0.021 0.000 1.056 26 R HN 0.691 nan 8.270 nan 0.000 0.535 27 C N -3.691 115.627 119.300 0.030 0.000 3.836 27 C HA 0.587 5.047 4.460 -0.000 0.000 0.470 27 C C 1.416 176.428 174.990 0.037 0.000 1.496 27 C CA 0.338 59.374 59.018 0.030 0.000 2.135 27 C CB 0.820 28.577 27.740 0.028 0.000 3.162 27 C HN 0.521 nan 8.230 nan 0.000 0.666 28 G N 1.198 110.027 108.800 0.048 0.000 2.195 28 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 28 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 28 G C 0.111 175.058 174.900 0.078 0.000 0.990 28 G CA 0.194 45.331 45.100 0.061 0.000 0.639 28 G HN 0.741 nan 8.290 nan 0.000 0.514 29 R N 1.426 121.967 120.500 0.068 0.000 2.501 29 R HA 0.430 4.770 4.340 -0.000 0.000 0.319 29 R C 1.540 177.897 176.300 0.095 0.000 0.913 29 R CA 1.142 57.284 56.100 0.070 0.000 1.104 29 R CB 0.135 30.473 30.300 0.063 0.000 0.901 29 R HN 0.768 nan 8.270 nan 0.000 0.407 30 A N 5.514 128.388 122.820 0.090 0.000 2.208 30 A HA 0.109 4.429 4.320 -0.000 0.000 0.209 30 A C 0.507 178.130 177.584 0.064 0.000 1.161 30 A CA 0.577 52.678 52.037 0.107 0.000 0.782 30 A CB 0.022 19.050 19.000 0.047 0.000 0.816 30 A HN 0.645 nan 8.150 nan 0.000 0.477 31 R N -0.478 120.053 120.500 0.052 0.000 2.856 31 R HA 0.394 4.734 4.340 -0.000 0.000 0.258 31 R C 0.424 176.763 176.300 0.064 0.000 1.066 31 R CA 0.197 56.320 56.100 0.039 0.000 1.045 31 R CB 0.938 31.252 30.300 0.022 0.000 1.178 31 R HN 0.533 nan 8.270 nan 0.000 0.499 32 S N -1.385 114.345 115.700 0.050 0.000 3.348 32 S HA -0.139 4.331 4.470 -0.000 0.000 0.366 32 S C -0.044 174.651 174.600 0.159 0.000 0.953 32 S CA 0.473 58.715 58.200 0.071 0.000 1.255 32 S CB -2.246 61.016 63.200 0.102 0.000 0.906 32 S HN 0.435 nan 8.310 nan 0.000 0.495 33 V N -0.786 119.208 119.914 0.134 0.000 2.294 33 V HA 0.621 4.741 4.120 -0.000 0.000 0.272 33 V C 0.323 176.566 176.094 0.247 0.000 1.027 33 V CA -1.430 61.000 62.300 0.216 0.000 0.823 33 V CB -0.617 31.303 31.823 0.163 0.000 1.030 33 V HN 0.376 nan 8.190 nan 0.000 0.457 34 Y N 3.265 123.643 120.300 0.129 0.000 2.683 34 Y HA 0.206 4.756 4.550 -0.000 0.000 0.340 34 Y C 1.796 177.835 175.900 0.232 0.000 1.245 34 Y CA 0.014 58.233 58.100 0.199 0.000 1.485 34 Y CB 0.465 39.096 38.460 0.285 0.000 1.328 34 Y HN 0.569 nan 8.280 nan 0.000 0.603 35 R N 1.291 121.991 120.500 0.333 0.000 2.075 35 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 35 R C 1.552 177.988 176.300 0.227 0.000 1.114 35 R CA 0.925 57.163 56.100 0.229 0.000 0.972 35 R CB -0.299 30.093 30.300 0.154 0.000 0.869 35 R HN 0.665 nan 8.270 nan 0.000 0.437 36 F N 0.315 120.324 119.950 0.098 0.000 2.753 36 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 36 F C 0.058 175.559 175.800 -0.498 0.000 1.265 36 F CA 0.963 58.852 58.000 -0.185 0.000 1.453 36 F CB 0.128 38.989 39.000 -0.231 0.000 1.118 36 F HN -0.039 nan 8.300 nan 0.000 0.579 37 F N -2.029 117.967 119.950 0.077 0.000 2.764 37 F HA 0.225 4.752 4.527 0.000 0.000 0.393 37 F C 1.715 177.524 175.800 0.015 0.000 0.854 37 F CA 0.217 58.222 58.000 0.007 0.000 1.003 37 F CB -0.283 38.756 39.000 0.065 0.000 1.085 37 F HN -0.217 nan 8.300 nan 0.000 0.592 38 G N 2.046 110.995 108.800 0.248 0.000 2.155 38 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 38 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 38 G C 0.015 175.008 174.900 0.156 0.000 0.983 38 G CA 0.453 45.645 45.100 0.154 0.000 0.676 38 G HN 0.279 nan 8.290 nan 0.000 0.528 39 L N 0.308 121.654 121.223 0.205 0.000 2.344 39 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 39 L C 1.726 178.667 176.870 0.118 0.000 1.035 39 L CA -0.872 54.035 54.840 0.112 0.000 0.807 39 L CB 1.360 43.430 42.059 0.018 0.000 1.237 39 L HN 0.483 nan 8.230 nan 0.000 0.442 40 C N 0.422 119.766 119.300 0.073 0.000 2.480 40 C HA 0.328 4.788 4.460 -0.000 0.000 0.358 40 C C 1.857 176.875 174.990 0.047 0.000 1.309 40 C CA -0.727 58.348 59.018 0.096 0.000 2.465 40 C CB 0.688 28.469 27.740 0.068 0.000 2.379 40 C HN 1.040 nan 8.230 nan 0.000 0.642 41 R N 0.944 121.506 120.500 0.104 0.000 2.120 41 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 41 R C 1.547 177.820 176.300 -0.044 0.000 1.123 41 R CA 1.986 58.109 56.100 0.038 0.000 0.975 41 R CB -0.603 29.800 30.300 0.171 0.000 0.866 41 R HN 0.810 nan 8.270 nan 0.000 0.446 42 I N 0.677 121.243 120.570 -0.007 0.000 2.202 42 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 42 I C 2.237 178.330 176.117 -0.040 0.000 1.091 42 I CA 1.142 62.434 61.300 -0.013 0.000 1.368 42 I CB -0.433 37.572 38.000 0.009 0.000 1.058 42 I HN 0.300 nan 8.210 nan 0.000 0.410 43 C N 0.472 119.745 119.300 -0.046 0.000 2.429 43 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 43 C C 2.756 177.666 174.990 -0.134 0.000 1.262 43 C CA 0.390 59.372 59.018 -0.061 0.000 1.733 43 C CB -1.004 26.713 27.740 -0.038 0.000 2.010 43 C HN 0.534 nan 8.230 nan 0.000 0.483 44 L N 1.667 122.752 121.223 -0.229 0.000 2.043 44 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 44 L C 2.559 179.242 176.870 -0.311 0.000 1.075 44 L CA 1.955 56.552 54.840 -0.405 0.000 0.752 44 L CB -0.919 40.768 42.059 -0.621 0.000 0.891 44 L HN 0.262 nan 8.230 nan 0.000 0.432 45 R N -0.723 119.648 120.500 -0.215 0.000 2.092 45 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 45 R C 2.185 178.453 176.300 -0.053 0.000 1.119 45 R CA 1.493 57.492 56.100 -0.169 0.000 0.970 45 R CB -0.095 30.175 30.300 -0.050 0.000 0.864 45 R HN 0.584 nan 8.270 nan 0.000 0.440 46 E N 0.353 120.551 120.200 -0.004 0.000 2.031 46 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 46 E C 2.109 178.728 176.600 0.031 0.000 0.994 46 E CA 1.395 57.826 56.400 0.052 0.000 0.800 46 E CB -0.157 29.554 29.700 0.019 0.000 0.752 46 E HN 0.314 nan 8.360 nan 0.000 0.447 47 L N 0.815 122.019 121.223 -0.031 0.000 1.994 47 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 47 L C 2.738 179.583 176.870 -0.043 0.000 1.071 47 L CA 1.020 55.843 54.840 -0.028 0.000 0.745 47 L CB -0.698 41.334 42.059 -0.044 0.000 0.892 47 L HN 0.144 nan 8.230 nan 0.000 0.431 48 A N -0.558 122.184 122.820 -0.131 0.000 1.971 48 A HA -0.303 4.017 4.320 -0.000 0.000 0.222 48 A C 2.098 179.602 177.584 -0.133 0.000 1.182 48 A CA 2.079 54.013 52.037 -0.171 0.000 0.649 48 A CB -0.967 17.847 19.000 -0.311 0.000 0.818 48 A HN 0.493 nan 8.150 nan 0.000 0.458 49 H N -0.547 118.506 119.070 -0.027 0.000 2.462 49 H HA 0.015 4.571 4.556 0.000 0.000 0.292 49 H C 1.877 177.201 175.328 -0.007 0.000 1.049 49 H CA 1.516 57.555 56.048 -0.015 0.000 1.334 49 H CB 0.002 29.753 29.762 -0.018 0.000 1.404 49 H HN 0.612 nan 8.280 nan 0.000 0.544 50 K N -0.737 119.725 120.400 0.103 0.000 2.186 50 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 50 K C 1.260 177.886 176.600 0.045 0.000 1.052 50 K CA 0.774 57.098 56.287 0.062 0.000 0.965 50 K CB 0.715 33.240 32.500 0.043 0.000 0.746 50 K HN 0.354 nan 8.250 nan 0.000 0.457 51 G N 1.219 110.040 108.800 0.036 0.000 2.184 51 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 51 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 51 G C 0.496 175.415 174.900 0.032 0.000 0.995 51 G CA -0.108 45.011 45.100 0.032 0.000 0.651 51 G HN 0.268 nan 8.290 nan 0.000 0.511 52 Q N -0.369 119.449 119.800 0.030 0.000 2.515 52 Q HA 0.245 4.585 4.340 -0.000 0.000 0.212 52 Q C 0.543 176.573 176.000 0.050 0.000 0.970 52 Q CA 0.562 56.384 55.803 0.033 0.000 0.941 52 Q CB 0.061 28.815 28.738 0.026 0.000 0.998 52 Q HN 0.576 nan 8.270 nan 0.000 0.518 53 L N 2.599 123.860 121.223 0.063 0.000 2.353 53 L HA 0.387 4.727 4.340 -0.000 0.000 0.270 53 L C -2.219 174.717 176.870 0.111 0.000 1.003 53 L CA -2.083 52.830 54.840 0.122 0.000 0.862 53 L CB 1.184 43.336 42.059 0.155 0.000 1.221 53 L HN -0.111 nan 8.230 nan 0.000 0.430 54 P HA 0.057 nan 4.420 nan 0.000 0.268 54 P C 0.882 178.239 177.300 0.094 0.000 1.205 54 P CA 0.836 63.981 63.100 0.075 0.000 0.771 54 P CB 1.484 33.216 31.700 0.053 0.000 0.858 55 G N 1.891 110.733 108.800 0.070 0.000 2.435 55 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.245 55 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.245 55 G C 0.122 175.065 174.900 0.071 0.000 1.073 55 G CA 0.211 45.351 45.100 0.067 0.000 0.638 55 G HN 0.576 nan 8.290 nan 0.000 0.521 56 V N 2.806 122.779 119.914 0.100 0.000 2.434 56 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 56 V C 1.011 177.126 176.094 0.035 0.000 1.005 56 V CA 1.040 63.391 62.300 0.085 0.000 1.089 56 V CB 0.766 32.656 31.823 0.112 0.000 0.978 56 V HN 0.636 nan 8.190 nan 0.000 0.474 57 R N 4.120 124.635 120.500 0.025 0.000 3.151 57 R HA 0.523 4.863 4.340 -0.000 0.000 0.231 57 R C -0.554 175.756 176.300 0.016 0.000 1.511 57 R CA -1.106 55.006 56.100 0.021 0.000 1.047 57 R CB 1.160 31.478 30.300 0.030 0.000 1.565 57 R HN 0.421 nan 8.270 nan 0.000 0.513 58 K N 1.215 121.637 120.400 0.036 0.000 2.299 58 K HA 0.292 4.612 4.320 -0.000 0.000 0.268 58 K C -0.850 175.806 176.600 0.094 0.000 1.075 58 K CA -0.241 56.078 56.287 0.053 0.000 0.936 58 K CB 1.475 34.011 32.500 0.060 0.000 1.228 58 K HN 0.623 nan 8.250 nan 0.000 0.454 59 A N 2.113 125.012 122.820 0.132 0.000 2.511 59 A HA 0.203 4.523 4.320 -0.000 0.000 0.242 59 A C 0.216 178.004 177.584 0.340 0.000 1.069 59 A CA 0.256 52.440 52.037 0.245 0.000 0.763 59 A CB 0.285 19.472 19.000 0.311 0.000 1.001 59 A HN 0.550 nan 8.150 nan 0.000 0.498 60 S N 2.252 118.219 115.700 0.445 0.000 2.592 60 S HA 0.652 5.122 4.470 -0.000 0.000 0.275 60 S C -1.077 173.805 174.600 0.470 0.000 1.169 60 S CA -0.182 58.212 58.200 0.323 0.000 0.958 60 S CB 0.191 63.472 63.200 0.134 0.000 1.095 60 S HN 1.604 nan 8.310 nan 0.000 0.471 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