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 2f4v_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 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2 A CB 0.000 19.026 19.000 0.044 0.000 0.831 3 R N 0.563 121.085 120.500 0.036 0.000 3.313 3 R HA 0.336 4.676 4.340 -0.000 0.000 0.183 3 R C 1.256 177.576 176.300 0.032 0.000 0.873 3 R CA 1.500 57.619 56.100 0.031 0.000 1.253 3 R CB 0.091 30.411 30.300 0.033 0.000 0.675 3 R HN 0.615 nan 8.270 nan 0.000 0.479 4 K N -1.477 118.939 120.400 0.028 0.000 2.410 4 K HA 0.330 4.650 4.320 -0.000 0.000 0.204 4 K C 1.431 178.046 176.600 0.024 0.000 1.268 4 K CA 0.718 57.020 56.287 0.024 0.000 0.896 4 K CB 0.197 32.707 32.500 0.017 0.000 1.401 4 K HN 0.492 nan 8.250 nan 0.000 0.479 5 A N 0.401 123.235 122.820 0.023 0.000 2.255 5 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 5 A C 1.221 178.824 177.584 0.032 0.000 1.175 5 A CA 1.348 53.398 52.037 0.021 0.000 0.682 5 A CB -0.411 18.601 19.000 0.020 0.000 0.784 5 A HN 0.267 nan 8.150 nan 0.000 0.482 6 L N -0.553 120.700 121.223 0.049 0.000 3.289 6 L HA 0.364 4.704 4.340 -0.000 0.000 0.291 6 L C -0.860 176.069 176.870 0.099 0.000 1.279 6 L CA -0.173 54.721 54.840 0.089 0.000 1.025 6 L CB 0.678 42.806 42.059 0.114 0.000 1.413 6 L HN 0.258 nan 8.230 nan 0.000 0.593 7 I N -0.021 120.577 120.570 0.047 0.000 2.317 7 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 7 I C 0.914 177.011 176.117 -0.032 0.000 1.119 7 I CA 0.263 61.572 61.300 0.015 0.000 1.228 7 I CB 0.231 38.241 38.000 0.017 0.000 1.476 7 I HN 0.235 nan 8.210 nan 0.000 0.514 8 E N 3.382 123.533 120.200 -0.081 0.000 2.812 8 E HA 0.161 4.511 4.350 -0.000 0.000 0.211 8 E C 0.912 177.389 176.600 -0.205 0.000 0.986 8 E CA -0.383 55.952 56.400 -0.108 0.000 1.119 8 E CB 0.366 30.025 29.700 -0.068 0.000 1.046 8 E HN 0.311 nan 8.360 nan 0.000 0.474 9 K N 0.984 121.213 120.400 -0.285 0.000 2.505 9 K HA 0.171 4.491 4.320 -0.000 0.000 0.192 9 K C 1.286 177.808 176.600 -0.130 0.000 1.025 9 K CA 0.526 56.661 56.287 -0.252 0.000 1.086 9 K CB 0.127 32.440 32.500 -0.313 0.000 0.840 9 K HN 0.297 nan 8.250 nan 0.000 0.514 10 A N 0.905 123.666 122.820 -0.098 0.000 2.272 10 A HA -0.108 4.212 4.320 -0.000 0.000 0.213 10 A C 0.489 178.032 177.584 -0.069 0.000 1.183 10 A CA 1.016 53.014 52.037 -0.065 0.000 0.719 10 A CB -0.143 18.829 19.000 -0.047 0.000 0.771 10 A HN 0.104 nan 8.150 nan 0.000 0.484 11 K N -0.002 120.342 120.400 -0.094 0.000 2.473 11 K HA 0.273 4.593 4.320 -0.000 0.000 0.246 11 K C 0.120 176.666 176.600 -0.089 0.000 1.011 11 K CA -0.429 55.806 56.287 -0.086 0.000 0.984 11 K CB 0.893 33.338 32.500 -0.092 0.000 1.250 11 K HN 0.368 nan 8.250 nan 0.000 0.454 12 R N 0.242 120.703 120.500 -0.066 0.000 2.386 12 R HA 0.020 4.360 4.340 -0.000 0.000 0.216 12 R C -0.134 176.137 176.300 -0.049 0.000 1.119 12 R CA 0.237 56.306 56.100 -0.052 0.000 1.158 12 R CB -0.578 29.699 30.300 -0.038 0.000 1.057 12 R HN 0.116 nan 8.270 nan 0.000 0.489 13 T N 1.995 116.513 114.554 -0.060 0.000 3.285 13 T HA 0.197 4.547 4.350 -0.000 0.000 0.232 13 T C -2.249 172.398 174.700 -0.088 0.000 0.973 13 T CA -1.145 60.916 62.100 -0.064 0.000 1.023 13 T CB 0.179 69.010 68.868 -0.060 0.000 1.158 13 T HN 0.175 nan 8.240 nan 0.000 0.590 14 P HA 0.357 nan 4.420 nan 0.000 0.286 14 P C 0.839 178.048 177.300 -0.151 0.000 1.321 14 P CA -0.548 62.492 63.100 -0.100 0.000 0.790 14 P CB 1.231 32.894 31.700 -0.060 0.000 0.897 15 K N 1.987 122.225 120.400 -0.269 0.000 2.071 15 K HA -0.144 4.176 4.320 -0.000 0.000 0.217 15 K C 0.213 176.377 176.600 -0.727 0.000 1.054 15 K CA 1.722 57.687 56.287 -0.536 0.000 0.937 15 K CB -0.283 31.784 32.500 -0.722 0.000 0.719 15 K HN 0.486 nan 8.250 nan 0.000 0.454 16 F N 0.050 120.003 119.950 0.006 0.000 2.540 16 F HA 0.221 4.748 4.527 -0.000 0.000 0.317 16 F C 0.691 176.496 175.800 0.008 0.000 1.104 16 F CA -1.361 56.642 58.000 0.006 0.000 0.913 16 F CB 1.433 40.439 39.000 0.009 0.000 1.170 16 F HN -0.201 nan 8.300 nan 0.000 0.450 17 K N -0.388 120.118 120.400 0.176 0.000 2.519 17 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 17 K C 0.870 177.522 176.600 0.087 0.000 1.041 17 K CA 1.254 57.594 56.287 0.089 0.000 0.954 17 K CB -0.726 31.812 32.500 0.065 0.000 0.774 17 K HN 0.576 nan 8.250 nan 0.000 0.480 18 V N -2.207 117.780 119.914 0.121 0.000 3.633 18 V HA 0.209 4.329 4.120 -0.000 0.000 0.283 18 V C 0.957 177.119 176.094 0.113 0.000 1.305 18 V CA -0.150 62.211 62.300 0.102 0.000 1.153 18 V CB -0.523 31.353 31.823 0.088 0.000 0.950 18 V HN 0.192 nan 8.190 nan 0.000 0.432 19 R N 1.437 122.007 120.500 0.115 0.000 2.568 19 R HA 0.523 4.863 4.340 -0.000 0.000 0.288 19 R C 0.531 176.882 176.300 0.086 0.000 1.077 19 R CA 0.553 56.719 56.100 0.109 0.000 1.102 19 R CB 0.642 30.991 30.300 0.081 0.000 1.278 19 R HN 0.537 nan 8.270 nan 0.000 0.560 20 A N 1.619 124.486 122.820 0.079 0.000 2.736 20 A HA 0.217 4.537 4.320 -0.000 0.000 0.335 20 A C -0.478 177.157 177.584 0.084 0.000 1.446 20 A CA -0.595 51.461 52.037 0.031 0.000 1.028 20 A CB -0.327 18.686 19.000 0.022 0.000 1.154 20 A HN 0.447 nan 8.150 nan 0.000 0.507 21 Y N 0.072 120.383 120.300 0.019 0.000 2.341 21 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 21 Y C 0.833 176.747 175.900 0.025 0.000 1.014 21 Y CA -0.678 57.435 58.100 0.022 0.000 1.111 21 Y CB 1.245 39.718 38.460 0.021 0.000 1.194 21 Y HN 0.274 nan 8.280 nan 0.000 0.462 22 T N 2.169 116.925 114.554 0.336 0.000 2.867 22 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 22 T C 0.630 175.436 174.700 0.178 0.000 1.057 22 T CA 0.809 63.020 62.100 0.185 0.000 1.136 22 T CB -0.398 68.557 68.868 0.145 0.000 0.874 22 T HN 0.657 nan 8.240 nan 0.000 0.466 23 R N -0.130 120.544 120.500 0.291 0.000 3.460 23 R HA -0.151 4.189 4.340 -0.000 0.000 0.622 23 R C -0.273 176.109 176.300 0.137 0.000 0.241 23 R CA 0.005 56.243 56.100 0.229 0.000 1.913 23 R CB -1.336 29.057 30.300 0.155 0.000 0.884 23 R HN 0.483 nan 8.270 nan 0.000 0.616 24 C N 0.657 120.024 119.300 0.111 0.000 2.382 24 C HA 0.517 4.977 4.460 -0.000 0.000 0.327 24 C C 2.349 177.380 174.990 0.068 0.000 1.250 24 C CA -0.293 58.778 59.018 0.087 0.000 1.707 24 C CB 0.950 28.734 27.740 0.074 0.000 2.272 24 C HN 0.510 nan 8.230 nan 0.000 0.506 25 V N 4.931 124.886 119.914 0.068 0.000 2.317 25 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 25 V C 2.446 178.567 176.094 0.046 0.000 1.065 25 V CA 2.300 64.633 62.300 0.055 0.000 1.049 25 V CB -0.590 31.274 31.823 0.067 0.000 0.651 25 V HN 0.909 nan 8.190 nan 0.000 0.450 26 R N -0.990 119.538 120.500 0.047 0.000 2.196 26 R HA 0.013 4.353 4.340 -0.000 0.000 0.186 26 R C 2.374 178.694 176.300 0.034 0.000 1.163 26 R CA 1.392 57.515 56.100 0.038 0.000 1.146 26 R CB -0.509 29.815 30.300 0.040 0.000 1.113 26 R HN 0.619 nan 8.270 nan 0.000 0.513 27 c N -0.298 118.323 118.600 0.035 0.000 2.485 27 c HA 0.359 4.929 4.570 -0.000 0.000 0.277 27 c C 1.389 175.502 174.090 0.039 0.000 1.376 27 c CA 0.349 56.697 56.329 0.032 0.000 1.759 27 c CB -0.821 41.705 42.510 0.027 0.000 1.970 27 c HN 0.714 nan 8.230 nan 0.000 0.509 28 G N 1.710 110.540 108.800 0.050 0.000 2.298 28 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.287 28 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.287 28 G C 0.161 175.104 174.900 0.072 0.000 1.075 28 G CA 0.214 45.354 45.100 0.065 0.000 0.960 28 G HN 0.830 nan 8.290 nan 0.000 0.502 29 R N -0.822 119.717 120.500 0.065 0.000 2.697 29 R HA 0.607 4.947 4.340 -0.000 0.000 0.262 29 R C 1.650 177.995 176.300 0.076 0.000 1.255 29 R CA 0.265 56.399 56.100 0.056 0.000 1.136 29 R CB 0.332 30.656 30.300 0.041 0.000 1.169 29 R HN 0.577 nan 8.270 nan 0.000 0.594 30 A N -0.003 122.840 122.820 0.038 0.000 2.211 30 A HA 0.140 4.460 4.320 -0.000 0.000 0.208 30 A C 1.747 179.351 177.584 0.034 0.000 1.250 30 A CA 0.221 52.270 52.037 0.020 0.000 0.935 30 A CB 0.361 19.292 19.000 -0.116 0.000 0.982 30 A HN 0.606 nan 8.150 nan 0.000 0.490 31 R N -0.927 119.594 120.500 0.036 0.000 2.412 31 R HA 0.169 4.509 4.340 -0.000 0.000 0.212 31 R C 0.248 176.578 176.300 0.050 0.000 0.878 31 R CA 1.043 57.157 56.100 0.024 0.000 1.022 31 R CB 0.734 31.037 30.300 0.005 0.000 1.265 31 R HN 0.331 nan 8.270 nan 0.000 0.620 32 S N 0.452 116.196 115.700 0.073 0.000 2.741 32 S HA 0.141 4.611 4.470 -0.000 0.000 0.247 32 S C -0.251 174.475 174.600 0.211 0.000 1.050 32 S CA -0.523 57.747 58.200 0.118 0.000 1.025 32 S CB 1.237 64.483 63.200 0.077 0.000 0.897 32 S HN 0.122 nan 8.310 nan 0.000 0.508 33 V N 0.262 120.281 119.914 0.176 0.000 2.267 33 V HA 0.475 4.595 4.120 -0.000 0.000 0.254 33 V C -0.156 176.091 176.094 0.256 0.000 1.144 33 V CA -0.912 61.498 62.300 0.185 0.000 0.992 33 V CB -1.476 30.427 31.823 0.133 0.000 1.199 33 V HN 0.250 nan 8.190 nan 0.000 0.493 34 Y N 2.878 123.200 120.300 0.037 0.000 2.469 34 Y HA 0.193 4.743 4.550 0.000 0.000 0.353 34 Y C 1.734 177.722 175.900 0.147 0.000 1.269 34 Y CA 0.042 58.181 58.100 0.064 0.000 1.504 34 Y CB 0.409 38.865 38.460 -0.006 0.000 1.369 34 Y HN 0.527 nan 8.280 nan 0.000 0.654 35 R N 0.043 120.730 120.500 0.312 0.000 2.102 35 R HA -0.036 4.304 4.340 -0.000 0.000 0.208 35 R C 1.908 178.421 176.300 0.355 0.000 1.131 35 R CA 0.305 56.557 56.100 0.253 0.000 1.054 35 R CB -0.364 30.030 30.300 0.156 0.000 0.954 35 R HN 0.649 nan 8.270 nan 0.000 0.465 36 F N 0.351 120.473 119.950 0.286 0.000 2.583 36 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 36 F C 0.487 176.381 175.800 0.157 0.000 1.131 36 F CA 1.179 59.318 58.000 0.232 0.000 1.467 36 F CB 0.167 39.359 39.000 0.319 0.000 1.097 36 F HN -0.033 nan 8.300 nan 0.000 0.586 37 F N -1.466 118.706 119.950 0.371 0.000 2.876 37 F HA 0.350 4.877 4.527 -0.000 0.000 0.344 37 F C 1.933 177.816 175.800 0.139 0.000 1.029 37 F CA 0.274 58.422 58.000 0.247 0.000 1.154 37 F CB -0.055 39.060 39.000 0.192 0.000 1.040 37 F HN -0.124 nan 8.300 nan 0.000 0.576 38 G N 1.207 110.202 108.800 0.324 0.000 2.212 38 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.266 38 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.266 38 G C -0.071 174.927 174.900 0.163 0.000 0.978 38 G CA 0.690 45.906 45.100 0.194 0.000 0.632 38 G HN 0.315 nan 8.290 nan 0.000 0.537 39 L N -0.562 120.767 121.223 0.177 0.000 2.301 39 L HA 0.873 5.213 4.340 -0.000 0.000 0.264 39 L C 1.151 178.056 176.870 0.059 0.000 1.016 39 L CA -1.563 53.340 54.840 0.105 0.000 0.821 39 L CB 0.197 42.309 42.059 0.089 0.000 1.346 39 L HN 0.593 nan 8.230 nan 0.000 0.429 40 c N -0.049 118.571 118.600 0.032 0.000 2.639 40 c HA 0.520 5.090 4.570 -0.000 0.000 0.360 40 c C 2.096 176.145 174.090 -0.068 0.000 1.351 40 c CA 0.003 56.338 56.329 0.010 0.000 2.408 40 c CB 0.307 42.831 42.510 0.023 0.000 2.517 40 c HN 1.080 nan 8.230 nan 0.000 0.696 41 R N 1.482 121.934 120.500 -0.080 0.000 2.062 41 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 41 R C 1.727 177.936 176.300 -0.152 0.000 1.136 41 R CA 1.987 57.979 56.100 -0.179 0.000 0.948 41 R CB -0.751 29.483 30.300 -0.111 0.000 0.845 41 R HN 0.811 nan 8.270 nan 0.000 0.430 42 I N 1.438 121.962 120.570 -0.076 0.000 2.224 42 I HA -0.480 3.690 4.170 -0.000 0.000 0.223 42 I C 2.024 178.109 176.117 -0.053 0.000 0.979 42 I CA 1.603 62.875 61.300 -0.046 0.000 1.295 42 I CB -1.719 36.270 38.000 -0.018 0.000 1.002 42 I HN 0.356 nan 8.210 nan 0.000 0.381 43 C N 0.265 119.544 119.300 -0.036 0.000 2.119 43 C HA -0.332 4.128 4.460 -0.000 0.000 0.221 43 C C 2.618 177.561 174.990 -0.079 0.000 1.056 43 C CA 1.768 60.764 59.018 -0.037 0.000 1.803 43 C CB -1.885 25.838 27.740 -0.028 0.000 1.371 43 C HN 0.735 nan 8.230 nan 0.000 0.341 44 L N 1.776 122.904 121.223 -0.158 0.000 1.978 44 L HA -0.229 4.111 4.340 -0.000 0.000 0.235 44 L C 2.604 179.327 176.870 -0.246 0.000 1.094 44 L CA 2.878 57.554 54.840 -0.273 0.000 0.814 44 L CB -1.548 40.190 42.059 -0.534 0.000 0.911 44 L HN 0.553 nan 8.230 nan 0.000 0.442 45 R N -0.575 119.763 120.500 -0.269 0.000 2.094 45 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 45 R C 2.312 178.451 176.300 -0.267 0.000 1.137 45 R CA 2.100 58.019 56.100 -0.302 0.000 0.943 45 R CB -0.433 29.745 30.300 -0.203 0.000 0.850 45 R HN 0.659 nan 8.270 nan 0.000 0.433 46 E N 0.081 120.252 120.200 -0.048 0.000 2.136 46 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 46 E C 2.009 178.643 176.600 0.056 0.000 1.019 46 E CA 1.943 58.397 56.400 0.089 0.000 0.819 46 E CB -0.077 29.653 29.700 0.049 0.000 0.739 46 E HN 0.385 nan 8.360 nan 0.000 0.458 47 L N -0.314 120.900 121.223 -0.015 0.000 1.993 47 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 47 L C 2.636 179.502 176.870 -0.007 0.000 1.074 47 L CA 0.872 55.718 54.840 0.009 0.000 0.746 47 L CB -0.628 41.444 42.059 0.022 0.000 0.896 47 L HN 0.182 nan 8.230 nan 0.000 0.435 48 A N -0.678 122.096 122.820 -0.077 0.000 2.054 48 A HA -0.280 4.040 4.320 -0.000 0.000 0.223 48 A C 2.039 179.573 177.584 -0.084 0.000 1.169 48 A CA 1.747 53.728 52.037 -0.094 0.000 0.655 48 A CB -0.854 18.042 19.000 -0.173 0.000 0.812 48 A HN 0.465 nan 8.150 nan 0.000 0.462 49 H N -0.290 118.777 119.070 -0.005 0.000 2.276 49 H HA -0.043 4.513 4.556 0.000 0.000 0.301 49 H C 2.067 177.397 175.328 0.004 0.000 1.073 49 H CA 1.618 57.664 56.048 -0.004 0.000 1.311 49 H CB -0.341 29.416 29.762 -0.009 0.000 1.379 49 H HN 0.431 nan 8.280 nan 0.000 0.494 50 K N -0.379 120.107 120.400 0.143 0.000 2.074 50 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 50 K C 1.212 177.847 176.600 0.058 0.000 1.048 50 K CA 1.417 57.753 56.287 0.080 0.000 0.926 50 K CB -0.027 32.510 32.500 0.061 0.000 0.713 50 K HN 0.587 nan 8.250 nan 0.000 0.444 51 G N -0.158 108.673 108.800 0.051 0.000 2.273 51 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.162 51 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.162 51 G C 0.482 175.405 174.900 0.038 0.000 1.006 51 G CA -0.123 45.001 45.100 0.040 0.000 0.704 51 G HN 0.283 nan 8.290 nan 0.000 0.487 52 Q N -0.009 119.816 119.800 0.042 0.000 2.444 52 Q HA 0.271 4.611 4.340 -0.000 0.000 0.206 52 Q C 0.533 176.565 176.000 0.054 0.000 0.948 52 Q CA 0.709 56.538 55.803 0.043 0.000 0.946 52 Q CB 0.145 28.908 28.738 0.042 0.000 1.027 52 Q HN 0.734 nan 8.270 nan 0.000 0.513 53 L N -1.083 120.182 121.223 0.070 0.000 2.381 53 L HA 0.650 4.990 4.340 -0.000 0.000 0.274 53 L C -2.691 174.224 176.870 0.074 0.000 0.988 53 L CA -2.432 52.460 54.840 0.087 0.000 0.824 53 L CB 1.224 43.389 42.059 0.177 0.000 1.263 53 L HN -0.244 nan 8.230 nan 0.000 0.410 54 P HA 0.335 nan 4.420 nan 0.000 0.280 54 P C 0.790 178.115 177.300 0.042 0.000 1.272 54 P CA 0.270 63.392 63.100 0.037 0.000 0.819 54 P CB 1.620 33.335 31.700 0.024 0.000 1.122 55 G N -0.452 108.366 108.800 0.030 0.000 2.322 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 55 G C 0.134 175.048 174.900 0.022 0.000 0.992 55 G CA 0.406 45.521 45.100 0.025 0.000 0.624 55 G HN 0.551 nan 8.290 nan 0.000 0.543 56 V N 1.735 121.672 119.914 0.039 0.000 2.446 56 V HA 0.489 4.609 4.120 -0.000 0.000 0.276 56 V C 0.892 176.986 176.094 -0.000 0.000 1.030 56 V CA 0.592 62.908 62.300 0.027 0.000 1.033 56 V CB 0.905 32.766 31.823 0.062 0.000 0.993 56 V HN 0.547 nan 8.190 nan 0.000 0.477 57 R N 3.742 124.233 120.500 -0.015 0.000 2.939 57 R HA 0.518 4.858 4.340 -0.000 0.000 0.254 57 R C -0.488 175.805 176.300 -0.012 0.000 1.123 57 R CA -1.031 55.064 56.100 -0.008 0.000 1.020 57 R CB 1.263 31.560 30.300 -0.005 0.000 1.206 57 R HN 0.476 nan 8.270 nan 0.000 0.491 58 K N 1.232 121.641 120.400 0.014 0.000 2.316 58 K HA 0.244 4.564 4.320 -0.000 0.000 0.289 58 K C -0.742 175.891 176.600 0.055 0.000 1.070 58 K CA -0.167 56.141 56.287 0.035 0.000 0.928 58 K CB 1.526 34.059 32.500 0.056 0.000 1.039 58 K HN 0.625 nan 8.250 nan 0.000 0.480 59 A N 2.571 125.435 122.820 0.074 0.000 2.450 59 A HA 0.253 4.573 4.320 -0.000 0.000 0.255 59 A C -0.087 177.671 177.584 0.290 0.000 1.096 59 A CA 0.100 52.205 52.037 0.113 0.000 0.778 59 A CB 0.351 19.405 19.000 0.090 0.000 1.031 59 A HN 0.549 nan 8.150 nan 0.000 0.494 60 S N 1.326 117.228 115.700 0.336 0.000 2.575 60 S HA 0.748 5.218 4.470 -0.000 0.000 0.278 60 S C -1.013 173.977 174.600 0.650 0.000 1.139 60 S CA -0.357 58.099 58.200 0.428 0.000 0.954 60 S CB 0.777 64.096 63.200 0.198 0.000 1.054 60 S HN 1.151 nan 8.310 nan 0.000 0.483 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 0.002 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