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 1g2b_1_A DATA FIRST_RESID 0 DATA SEQUENCE MXSGTGKELV LALYDYQEKS PREVTMKKGD ILTLLNSTNK DWWKVEVNDR DATA SEQUENCE QGFVPAAYVK KLD 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.011 0.000 1.140 0 M CA 0.000 55.306 55.300 0.009 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 3 G N 0.514 109.306 108.800 -0.014 0.000 2.933 3 G HA2 0.624 4.574 3.960 -0.017 0.000 0.203 3 G HA3 0.624 4.574 3.960 -0.017 0.000 0.203 3 G C -1.062 173.831 174.900 -0.011 0.000 1.170 3 G CA -0.383 44.711 45.100 -0.010 0.000 0.880 3 G HN 0.703 nan 8.290 nan 0.000 0.573 4 T N 1.090 115.638 114.554 -0.009 0.000 2.901 4 T HA 0.486 4.826 4.350 -0.017 0.000 0.301 4 T C 0.989 175.683 174.700 -0.010 0.000 1.012 4 T CA 1.451 63.546 62.100 -0.009 0.000 1.135 4 T CB 0.400 69.264 68.868 -0.007 0.000 0.936 4 T HN 2.058 nan 8.240 nan 0.000 0.539 5 G N 3.545 112.338 108.800 -0.012 0.000 2.525 5 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.248 5 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.248 5 G C -0.415 174.475 174.900 -0.017 0.000 1.238 5 G CA -0.410 44.682 45.100 -0.013 0.000 0.926 5 G HN 0.782 nan 8.290 nan 0.000 0.574 6 K N 1.162 121.551 120.400 -0.017 0.000 2.138 6 K HA 0.401 4.711 4.320 -0.017 0.000 0.251 6 K C 0.352 176.936 176.600 -0.026 0.000 1.015 6 K CA -0.501 55.772 56.287 -0.023 0.000 0.917 6 K CB 0.450 32.937 32.500 -0.021 0.000 1.021 6 K HN 0.461 nan 8.250 nan 0.000 0.485 7 E N 1.479 121.657 120.200 -0.037 0.000 2.398 7 E HA 0.125 4.465 4.350 -0.017 0.000 0.263 7 E C -0.274 176.309 176.600 -0.028 0.000 1.046 7 E CA 0.210 56.584 56.400 -0.043 0.000 0.908 7 E CB 0.469 30.123 29.700 -0.076 0.000 0.963 7 E HN 0.321 nan 8.360 nan 0.000 0.431 8 L N 0.994 122.207 121.223 -0.017 0.000 2.388 8 L HA 0.541 4.871 4.340 -0.017 0.000 0.264 8 L C -0.269 176.615 176.870 0.024 0.000 0.998 8 L CA -1.209 53.634 54.840 0.005 0.000 0.817 8 L CB 1.999 44.062 42.059 0.007 0.000 1.338 8 L HN 0.285 nan 8.230 nan 0.000 0.414 9 V N 0.038 119.983 119.914 0.051 0.000 3.001 9 V HA 0.642 4.752 4.120 -0.017 0.000 0.314 9 V C -0.981 175.149 176.094 0.059 0.000 1.099 9 V CA -0.967 61.383 62.300 0.084 0.000 0.989 9 V CB 2.232 34.154 31.823 0.165 0.000 1.040 9 V HN 0.581 nan 8.190 nan 0.000 0.434 10 L N 3.350 124.601 121.223 0.047 0.000 2.275 10 L HA 0.867 5.197 4.340 -0.017 0.000 0.288 10 L C 0.558 177.429 176.870 0.001 0.000 1.046 10 L CA -0.194 54.655 54.840 0.016 0.000 0.805 10 L CB 0.823 42.878 42.059 -0.006 0.000 1.193 10 L HN 1.129 nan 8.230 nan 0.000 0.426 11 A N 5.941 128.761 122.820 -0.001 0.000 2.444 11 A HA 0.311 4.621 4.320 -0.017 0.000 0.273 11 A C 0.877 178.388 177.584 -0.121 0.000 1.136 11 A CA -0.175 51.853 52.037 -0.015 0.000 0.799 11 A CB -0.160 18.858 19.000 0.030 0.000 1.081 11 A HN 0.978 nan 8.150 nan 0.000 0.509 12 L N 1.695 122.756 121.223 -0.269 0.000 2.341 12 L HA 0.091 4.421 4.340 -0.017 0.000 0.214 12 L C -0.415 175.894 176.870 -0.936 0.000 1.115 12 L CA 0.696 55.147 54.840 -0.648 0.000 0.820 12 L CB -0.297 41.186 42.059 -0.960 0.000 0.944 12 L HN 0.753 nan 8.230 nan 0.000 0.452 13 Y N -2.106 118.183 120.300 -0.019 0.000 2.571 13 Y HA 0.323 4.864 4.550 -0.015 0.000 0.341 13 Y C -0.461 175.443 175.900 0.006 0.000 1.076 13 Y CA -2.240 55.827 58.100 -0.056 0.000 1.029 13 Y CB 0.528 38.873 38.460 -0.193 0.000 1.308 13 Y HN -0.212 nan 8.280 nan 0.000 0.461 14 D N 1.154 121.657 120.400 0.171 0.000 2.455 14 D HA 0.086 4.716 4.640 -0.017 0.000 0.241 14 D C -1.172 175.251 176.300 0.205 0.000 1.138 14 D CA 0.903 54.988 54.000 0.141 0.000 0.877 14 D CB 0.357 41.205 40.800 0.080 0.000 1.187 14 D HN 0.515 nan 8.370 nan 0.000 0.451 15 Y N 1.426 121.777 120.300 0.085 0.000 2.307 15 Y HA 0.158 4.698 4.550 -0.016 0.000 0.323 15 Y C -0.768 175.198 175.900 0.111 0.000 1.100 15 Y CA -0.759 57.410 58.100 0.114 0.000 1.140 15 Y CB 1.104 39.692 38.460 0.213 0.000 1.159 15 Y HN 0.266 nan 8.280 nan 0.000 0.436 16 Q N 5.234 124.825 119.800 -0.349 0.000 2.267 16 Q HA 0.232 4.562 4.340 -0.017 0.000 0.255 16 Q C -0.320 175.391 176.000 -0.481 0.000 0.923 16 Q CA -0.709 54.931 55.803 -0.271 0.000 0.925 16 Q CB 0.837 29.471 28.738 -0.174 0.000 1.195 16 Q HN 0.785 nan 8.270 nan 0.000 0.417 17 E N 3.142 123.240 120.200 -0.169 0.000 2.452 17 E HA -0.099 4.241 4.350 -0.017 0.000 0.261 17 E C -0.498 176.058 176.600 -0.073 0.000 0.987 17 E CA 0.363 56.740 56.400 -0.038 0.000 0.926 17 E CB 0.659 30.400 29.700 0.069 0.000 0.934 17 E HN 0.553 nan 8.360 nan 0.000 0.452 18 K N 1.432 121.836 120.400 0.006 0.000 2.360 18 K HA 0.078 4.388 4.320 -0.017 0.000 0.196 18 K C 0.012 176.633 176.600 0.036 0.000 1.049 18 K CA 0.275 56.575 56.287 0.022 0.000 1.049 18 K CB 0.674 33.222 32.500 0.080 0.000 0.881 18 K HN 0.653 nan 8.250 nan 0.000 0.542 19 S N -0.890 114.833 115.700 0.039 0.000 2.570 19 S HA 0.310 4.770 4.470 -0.017 0.000 0.270 19 S C -2.683 171.926 174.600 0.015 0.000 1.149 19 S CA -1.253 56.951 58.200 0.007 0.000 0.837 19 S CB 1.869 65.051 63.200 -0.031 0.000 1.124 19 S HN -0.299 nan 8.310 nan 0.000 0.465 20 P HA -0.127 nan 4.420 nan 0.000 0.217 20 P C 1.357 178.676 177.300 0.032 0.000 1.148 20 P CA 1.196 64.306 63.100 0.017 0.000 0.828 20 P CB -0.124 31.581 31.700 0.007 0.000 0.783 21 R N -0.431 120.085 120.500 0.026 0.000 2.316 21 R HA 0.065 4.394 4.340 -0.017 0.000 0.202 21 R C 0.542 176.929 176.300 0.145 0.000 1.029 21 R CA 0.593 56.743 56.100 0.083 0.000 1.018 21 R CB -0.441 29.900 30.300 0.068 0.000 0.888 21 R HN 0.252 nan 8.270 nan 0.000 0.471 22 E N 0.970 121.242 120.200 0.120 0.000 2.330 22 E HA 0.380 4.720 4.350 -0.017 0.000 0.256 22 E C -0.420 176.281 176.600 0.168 0.000 1.146 22 E CA -0.801 55.724 56.400 0.208 0.000 0.945 22 E CB 1.720 31.592 29.700 0.287 0.000 1.182 22 E HN 0.106 nan 8.360 nan 0.000 0.480 23 V N -2.694 117.351 119.914 0.219 0.000 3.130 23 V HA 0.552 4.662 4.120 -0.017 0.000 0.310 23 V C -0.478 175.754 176.094 0.229 0.000 1.158 23 V CA -0.932 61.467 62.300 0.165 0.000 1.029 23 V CB 1.826 33.718 31.823 0.114 0.000 1.057 23 V HN 0.562 nan 8.190 nan 0.000 0.436 24 T N 4.823 119.470 114.554 0.156 0.000 2.837 24 T HA 0.737 5.077 4.350 -0.017 0.000 0.285 24 T C -0.150 174.643 174.700 0.154 0.000 0.984 24 T CA -0.301 61.888 62.100 0.150 0.000 1.049 24 T CB 0.875 69.786 68.868 0.071 0.000 0.947 24 T HN 1.001 nan 8.240 nan 0.000 0.472 25 M N 1.122 120.836 119.600 0.190 0.000 2.593 25 M HA 0.686 5.156 4.480 -0.017 0.000 0.290 25 M C -1.152 175.225 176.300 0.129 0.000 1.244 25 M CA -1.191 54.200 55.300 0.152 0.000 0.857 25 M CB 2.435 35.136 32.600 0.168 0.000 1.738 25 M HN 0.279 nan 8.290 nan 0.000 0.461 26 K N 1.579 122.033 120.400 0.090 0.000 2.164 26 K HA 0.395 4.705 4.320 -0.017 0.000 0.258 26 K C -0.822 175.810 176.600 0.055 0.000 0.951 26 K CA -0.709 55.619 56.287 0.068 0.000 0.844 26 K CB 1.996 34.523 32.500 0.046 0.000 1.099 26 K HN 0.808 nan 8.250 nan 0.000 0.435 27 K N 1.813 122.240 120.400 0.045 0.000 2.511 27 K HA -0.062 4.248 4.320 -0.017 0.000 0.280 27 K C 0.563 177.162 176.600 -0.002 0.000 1.008 27 K CA 1.695 57.988 56.287 0.009 0.000 1.050 27 K CB -0.036 32.471 32.500 0.013 0.000 0.889 27 K HN 0.838 nan 8.250 nan 0.000 0.484 28 G N 2.959 111.746 108.800 -0.022 0.000 2.217 28 G HA2 -0.222 3.728 3.960 -0.017 0.000 0.246 28 G HA3 -0.222 3.728 3.960 -0.017 0.000 0.246 28 G C -0.372 174.529 174.900 0.000 0.000 0.990 28 G CA 0.185 45.276 45.100 -0.014 0.000 0.627 28 G HN 0.740 nan 8.290 nan 0.000 0.522 29 D N 0.863 121.271 120.400 0.013 0.000 2.443 29 D HA 0.368 4.998 4.640 -0.017 0.000 0.239 29 D C 0.868 177.181 176.300 0.022 0.000 1.136 29 D CA 0.191 54.205 54.000 0.023 0.000 0.879 29 D CB 0.633 41.456 40.800 0.038 0.000 1.195 29 D HN 0.148 nan 8.370 nan 0.000 0.443 30 I N 3.232 123.815 120.570 0.021 0.000 2.307 30 I HA 0.215 4.375 4.170 -0.017 0.000 0.289 30 I C 0.018 176.152 176.117 0.028 0.000 1.021 30 I CA -0.349 60.964 61.300 0.022 0.000 1.224 30 I CB 0.231 38.239 38.000 0.014 0.000 1.376 30 I HN 0.104 nan 8.210 nan 0.000 0.470 31 L N 5.360 126.606 121.223 0.038 0.000 2.317 31 L HA 0.453 4.783 4.340 -0.017 0.000 0.281 31 L C 0.556 177.446 176.870 0.034 0.000 1.024 31 L CA -0.695 54.171 54.840 0.043 0.000 0.810 31 L CB 1.744 43.843 42.059 0.066 0.000 1.240 31 L HN 0.446 nan 8.230 nan 0.000 0.427 32 T N 3.630 118.197 114.554 0.022 0.000 2.799 32 T HA 0.204 4.544 4.350 -0.017 0.000 0.296 32 T C -0.170 174.535 174.700 0.009 0.000 0.947 32 T CA -0.148 61.957 62.100 0.009 0.000 1.141 32 T CB 0.579 69.447 68.868 -0.000 0.000 0.891 32 T HN 0.202 nan 8.240 nan 0.000 0.533 33 L N 5.660 126.880 121.223 -0.004 0.000 2.260 33 L HA 0.356 4.686 4.340 -0.017 0.000 0.289 33 L C 0.528 177.366 176.870 -0.053 0.000 1.057 33 L CA 0.059 54.887 54.840 -0.020 0.000 0.811 33 L CB 0.082 42.106 42.059 -0.059 0.000 1.184 33 L HN 0.684 nan 8.230 nan 0.000 0.429 34 L N 3.805 124.999 121.223 -0.048 0.000 2.253 34 L HA 0.283 4.613 4.340 -0.017 0.000 0.205 34 L C 0.457 177.286 176.870 -0.069 0.000 1.078 34 L CA 0.168 54.973 54.840 -0.058 0.000 0.805 34 L CB -0.027 41.995 42.059 -0.062 0.000 0.963 34 L HN 0.684 nan 8.230 nan 0.000 0.459 35 N N -0.459 118.198 118.700 -0.072 0.000 2.537 35 N HA 0.062 4.792 4.740 -0.017 0.000 0.281 35 N C -0.612 174.816 175.510 -0.137 0.000 1.097 35 N CA 0.136 53.147 53.050 -0.065 0.000 0.964 35 N CB 1.826 40.328 38.487 0.024 0.000 1.588 35 N HN -0.060 nan 8.380 nan 0.000 0.511 36 S N 0.653 116.144 115.700 -0.349 0.000 2.741 36 S HA 0.056 4.515 4.470 -0.017 0.000 0.247 36 S C 1.302 175.715 174.600 -0.311 0.000 1.050 36 S CA 0.160 57.873 58.200 -0.812 0.000 1.025 36 S CB -0.340 61.969 63.200 -1.484 0.000 0.897 36 S HN 0.578 nan 8.310 nan 0.000 0.508 37 T N -0.978 113.540 114.554 -0.060 0.000 2.995 37 T HA 0.031 4.371 4.350 -0.017 0.000 0.269 37 T C 0.720 175.493 174.700 0.123 0.000 1.091 37 T CA 0.322 62.438 62.100 0.027 0.000 1.128 37 T CB -0.472 68.418 68.868 0.037 0.000 0.891 37 T HN 0.474 nan 8.240 nan 0.000 0.492 38 N N 1.527 120.362 118.700 0.225 0.000 2.498 38 N HA 0.129 4.859 4.740 -0.017 0.000 0.287 38 N C 1.088 176.791 175.510 0.322 0.000 1.097 38 N CA -0.318 52.877 53.050 0.243 0.000 0.973 38 N CB 1.596 40.229 38.487 0.243 0.000 1.153 38 N HN 0.502 nan 8.380 nan 0.000 0.472 39 K N 2.029 122.536 120.400 0.178 0.000 2.296 39 K HA -0.013 4.297 4.320 -0.017 0.000 0.200 39 K C 0.020 176.568 176.600 -0.088 0.000 1.048 39 K CA 1.109 57.466 56.287 0.118 0.000 0.966 39 K CB 0.332 32.859 32.500 0.046 0.000 0.754 39 K HN 0.415 nan 8.250 nan 0.000 0.466 40 D N -0.398 119.921 120.400 -0.136 0.000 2.394 40 D HA 0.048 4.678 4.640 -0.017 0.000 0.226 40 D C -0.413 175.438 176.300 -0.749 0.000 0.990 40 D CA 0.623 54.333 54.000 -0.483 0.000 0.902 40 D CB 0.273 40.840 40.800 -0.389 0.000 1.038 40 D HN 0.183 nan 8.370 nan 0.000 0.499 41 W N 0.427 121.678 121.300 -0.081 0.000 2.715 41 W HA 0.308 4.956 4.660 -0.020 0.000 0.331 41 W C -0.879 175.897 176.519 0.428 0.000 1.031 41 W CA -0.970 56.385 57.345 0.016 0.000 1.237 41 W CB 1.193 30.550 29.460 -0.171 0.000 1.378 41 W HN -0.247 nan 8.180 nan 0.000 0.454 42 W N 3.311 124.835 121.300 0.373 0.000 2.573 42 W HA 0.450 5.110 4.660 -0.001 0.000 0.326 42 W C -0.073 176.618 176.519 0.286 0.000 1.049 42 W CA -2.262 55.257 57.345 0.290 0.000 1.220 42 W CB 1.322 30.846 29.460 0.105 0.000 1.373 42 W HN 0.080 nan 8.180 nan 0.000 0.507 43 K N 2.958 123.535 120.400 0.296 0.000 2.248 43 K HA 0.473 4.783 4.320 -0.017 0.000 0.281 43 K C -0.442 176.152 176.600 -0.011 0.000 1.054 43 K CA -0.203 56.006 56.287 -0.131 0.000 0.903 43 K CB 0.726 32.984 32.500 -0.403 0.000 1.077 43 K HN 0.380 nan 8.250 nan 0.000 0.474 44 V N 0.336 120.246 119.914 -0.008 0.000 3.074 44 V HA 0.563 4.673 4.120 -0.017 0.000 0.314 44 V C -0.948 175.144 176.094 -0.003 0.000 1.117 44 V CA -1.032 61.285 62.300 0.028 0.000 1.014 44 V CB 1.746 33.627 31.823 0.096 0.000 1.057 44 V HN 0.870 nan 8.190 nan 0.000 0.438 45 E N 0.856 121.061 120.200 0.009 0.000 2.179 45 E HA 0.698 5.038 4.350 -0.017 0.000 0.275 45 E C -1.599 175.016 176.600 0.025 0.000 0.945 45 E CA -0.720 55.683 56.400 0.005 0.000 0.792 45 E CB 2.133 31.833 29.700 -0.001 0.000 1.125 45 E HN 0.723 nan 8.360 nan 0.000 0.397 46 V N 4.134 124.065 119.914 0.028 0.000 2.495 46 V HA 0.295 4.405 4.120 -0.017 0.000 0.298 46 V C -0.625 175.485 176.094 0.027 0.000 1.031 46 V CA -0.926 61.397 62.300 0.038 0.000 0.871 46 V CB 1.656 33.511 31.823 0.054 0.000 0.988 46 V HN 0.721 nan 8.190 nan 0.000 0.432 47 N N 3.459 122.174 118.700 0.024 0.000 2.420 47 N HA 0.477 5.207 4.740 -0.017 0.000 0.249 47 N C -1.371 174.150 175.510 0.018 0.000 1.033 47 N CA -0.484 52.576 53.050 0.017 0.000 0.944 47 N CB 0.826 39.322 38.487 0.014 0.000 1.113 47 N HN 0.599 nan 8.380 nan 0.000 0.502 48 D N 1.777 122.182 120.400 0.009 0.000 2.646 48 D HA 0.442 5.072 4.640 -0.017 0.000 0.245 48 D C -0.310 175.995 176.300 0.008 0.000 1.099 48 D CA -0.432 53.574 54.000 0.009 0.000 0.849 48 D CB 1.547 42.350 40.800 0.004 0.000 1.448 48 D HN 0.252 nan 8.370 nan 0.000 0.489 49 R N 1.505 122.012 120.500 0.011 0.000 2.725 49 R HA 0.511 4.841 4.340 -0.017 0.000 0.277 49 R C -0.629 175.673 176.300 0.003 0.000 0.987 49 R CA -0.771 55.336 56.100 0.010 0.000 0.901 49 R CB 2.279 32.592 30.300 0.021 0.000 1.207 49 R HN 0.418 nan 8.270 nan 0.000 0.463 50 Q N 0.043 119.835 119.800 -0.013 0.000 2.375 50 Q HA 0.767 5.097 4.340 -0.017 0.000 0.271 50 Q C -0.355 175.603 176.000 -0.069 0.000 1.074 50 Q CA -0.919 54.858 55.803 -0.044 0.000 0.808 50 Q CB 3.114 31.815 28.738 -0.062 0.000 1.327 50 Q HN 0.897 nan 8.270 nan 0.000 0.441 51 G N 0.759 109.488 108.800 -0.119 0.000 2.325 51 G HA2 0.386 4.335 3.960 -0.017 0.000 0.295 51 G HA3 0.386 4.335 3.960 -0.017 0.000 0.295 51 G C -1.967 172.810 174.900 -0.205 0.000 1.274 51 G CA -0.825 44.163 45.100 -0.188 0.000 0.857 51 G HN 0.316 nan 8.290 nan 0.000 0.499 52 F N 0.485 120.518 119.950 0.137 0.000 2.399 52 F HA 0.644 5.162 4.527 -0.015 0.000 0.334 52 F C 0.932 176.942 175.800 0.351 0.000 1.097 52 F CA -0.415 57.729 58.000 0.240 0.000 1.076 52 F CB 1.968 41.075 39.000 0.177 0.000 1.162 52 F HN 0.424 nan 8.300 nan 0.000 0.495 53 V N 0.392 120.620 119.914 0.523 0.000 3.001 53 V HA 0.709 4.819 4.120 -0.017 0.000 0.314 53 V C -2.957 173.122 176.094 -0.027 0.000 1.099 53 V CA -3.297 59.173 62.300 0.284 0.000 0.989 53 V CB 1.878 33.772 31.823 0.118 0.000 1.040 53 V HN 0.433 nan 8.190 nan 0.000 0.434 54 P HA 0.270 nan 4.420 nan 0.000 0.267 54 P C 0.720 177.450 177.300 -0.951 0.000 1.209 54 P CA 0.510 62.888 63.100 -1.204 0.000 0.763 54 P CB 1.150 31.824 31.700 -1.709 0.000 0.816 55 A N 4.799 126.987 122.820 -1.054 0.000 1.940 55 A HA -0.207 4.102 4.320 -0.017 0.000 0.219 55 A C 2.090 179.095 177.584 -0.966 0.000 1.176 55 A CA 2.128 53.332 52.037 -1.389 0.000 0.631 55 A CB -1.506 16.430 19.000 -1.773 0.000 0.814 55 A HN 0.537 nan 8.150 nan 0.000 0.446 56 A N -1.706 120.656 122.820 -0.764 0.000 2.070 56 A HA -0.020 4.290 4.320 -0.017 0.000 0.220 56 A C 1.642 179.211 177.584 -0.026 0.000 1.159 56 A CA 1.247 53.055 52.037 -0.382 0.000 0.656 56 A CB -0.573 18.236 19.000 -0.319 0.000 0.800 56 A HN 0.587 nan 8.150 nan 0.000 0.453 57 Y N -0.873 119.302 120.300 -0.208 0.000 2.457 57 Y HA 0.315 4.854 4.550 -0.018 0.000 0.263 57 Y C 0.715 176.546 175.900 -0.115 0.000 1.164 57 Y CA -0.681 57.402 58.100 -0.029 0.000 1.274 57 Y CB -0.902 37.551 38.460 -0.011 0.000 1.097 57 Y HN 0.211 nan 8.280 nan 0.000 0.523 58 V N -1.985 117.910 119.914 -0.031 0.000 3.040 58 V HA 0.644 4.754 4.120 -0.017 0.000 0.312 58 V C -0.736 175.372 176.094 0.024 0.000 1.115 58 V CA -1.582 60.722 62.300 0.006 0.000 0.998 58 V CB 2.934 34.815 31.823 0.097 0.000 1.042 58 V HN -0.025 nan 8.190 nan 0.000 0.433 59 K N 2.009 122.449 120.400 0.067 0.000 2.376 59 K HA 0.504 4.814 4.320 -0.017 0.000 0.257 59 K C -0.506 176.177 176.600 0.139 0.000 0.939 59 K CA -0.689 55.653 56.287 0.092 0.000 0.809 59 K CB 1.718 34.233 32.500 0.025 0.000 1.121 59 K HN 0.846 nan 8.250 nan 0.000 0.425 60 K N 4.161 124.677 120.400 0.194 0.000 2.451 60 K HA 0.091 4.401 4.320 -0.017 0.000 0.280 60 K C -0.061 176.576 176.600 0.061 0.000 1.020 60 K CA 0.020 56.379 56.287 0.121 0.000 1.008 60 K CB 0.409 32.961 32.500 0.087 0.000 0.917 60 K HN 0.456 nan 8.250 nan 0.000 0.478 61 L N 2.888 124.133 121.223 0.037 0.000 2.395 61 L HA 0.107 4.437 4.340 -0.017 0.000 0.269 61 L C 0.625 177.499 176.870 0.007 0.000 1.133 61 L CA -0.750 54.101 54.840 0.019 0.000 0.812 61 L CB 0.430 42.496 42.059 0.013 0.000 1.125 61 L HN 0.597 nan 8.230 nan 0.000 0.452 62 D N 0.000 120.403 120.400 0.004 0.000 6.856 62 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 62 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 62 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683