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 1e6h_1_A DATA FIRST_RESID 2 DATA SEQUENCE DETGKELVLV LYDYQEKSPR EVTIKKGDIL TLLNSTNKDW WKIEVNDRQG DATA SEQUENCE FVPAAYLKKL D 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.286 176.300 -0.024 0.000 2.045 2 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 2 D CB 0.000 40.778 40.800 -0.038 0.000 0.688 3 E N 0.484 120.668 120.200 -0.026 0.000 2.170 3 E HA -0.241 4.108 4.350 -0.002 0.000 0.214 3 E C -0.707 175.885 176.600 -0.014 0.000 1.344 3 E CA 1.457 57.845 56.400 -0.020 0.000 0.714 3 E CB -1.379 28.311 29.700 -0.017 0.000 1.112 3 E HN 0.475 nan 8.360 nan 0.000 0.350 4 T N -1.670 112.876 114.554 -0.013 0.000 3.700 4 T HA 0.178 4.528 4.350 -0.002 0.000 0.393 4 T C -0.346 174.348 174.700 -0.009 0.000 0.763 4 T CA 0.833 62.928 62.100 -0.008 0.000 2.100 4 T CB -1.203 67.662 68.868 -0.005 0.000 1.769 4 T HN 1.266 nan 8.240 nan 0.000 0.836 5 G N 1.708 110.501 108.800 -0.011 0.000 2.326 5 G HA2 0.512 4.471 3.960 -0.002 0.000 0.478 5 G HA3 0.512 4.471 3.960 -0.002 0.000 0.478 5 G C -0.516 174.374 174.900 -0.017 0.000 1.551 5 G CA 0.485 45.578 45.100 -0.011 0.000 0.946 5 G HN 1.006 nan 8.290 nan 0.000 0.671 6 K N -0.885 119.506 120.400 -0.016 0.000 8.020 6 K HA -0.139 4.180 4.320 -0.002 0.000 0.223 6 K C 0.588 177.175 176.600 -0.021 0.000 1.503 6 K CA 1.685 57.960 56.287 -0.020 0.000 0.986 6 K CB -1.501 30.983 32.500 -0.026 0.000 0.447 6 K HN 0.871 nan 8.250 nan 0.000 0.534 7 E N 1.304 121.485 120.200 -0.031 0.000 2.257 7 E HA 0.333 4.682 4.350 -0.002 0.000 0.278 7 E C -0.382 176.207 176.600 -0.019 0.000 1.049 7 E CA 0.013 56.392 56.400 -0.034 0.000 0.876 7 E CB 0.300 29.961 29.700 -0.065 0.000 1.035 7 E HN 0.195 nan 8.360 nan 0.000 0.419 8 L N 3.044 124.265 121.223 -0.002 0.000 2.323 8 L HA 0.633 4.972 4.340 -0.002 0.000 0.265 8 L C -0.520 176.374 176.870 0.040 0.000 1.012 8 L CA -1.179 53.670 54.840 0.015 0.000 0.820 8 L CB 1.853 43.918 42.059 0.011 0.000 1.334 8 L HN 0.295 nan 8.230 nan 0.000 0.427 9 V N 0.037 119.984 119.914 0.055 0.000 2.841 9 V HA 0.552 4.671 4.120 -0.002 0.000 0.310 9 V C -1.001 175.122 176.094 0.047 0.000 1.090 9 V CA -0.915 61.434 62.300 0.082 0.000 0.930 9 V CB 2.056 33.969 31.823 0.151 0.000 1.014 9 V HN 0.560 nan 8.190 nan 0.000 0.425 10 L N 4.439 125.679 121.223 0.028 0.000 2.265 10 L HA 0.630 4.969 4.340 -0.002 0.000 0.288 10 L C -0.050 176.805 176.870 -0.025 0.000 1.058 10 L CA -0.013 54.824 54.840 -0.006 0.000 0.809 10 L CB 1.335 43.378 42.059 -0.027 0.000 1.179 10 L HN 0.648 nan 8.230 nan 0.000 0.429 11 V N 7.530 127.434 119.914 -0.017 0.000 2.421 11 V HA -0.001 4.118 4.120 -0.002 0.000 0.271 11 V C 1.531 177.555 176.094 -0.117 0.000 1.031 11 V CA 0.095 62.384 62.300 -0.018 0.000 1.032 11 V CB 0.535 32.379 31.823 0.035 0.000 1.009 11 V HN 0.836 nan 8.190 nan 0.000 0.477 12 L N 4.988 126.067 121.223 -0.240 0.000 2.179 12 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 12 L C 0.001 176.361 176.870 -0.850 0.000 1.096 12 L CA 1.309 55.777 54.840 -0.620 0.000 0.779 12 L CB -0.162 41.357 42.059 -0.901 0.000 0.922 12 L HN 0.577 nan 8.230 nan 0.000 0.443 13 Y N -2.251 117.962 120.300 -0.145 0.000 2.597 13 Y HA 0.310 4.859 4.550 -0.001 0.000 0.340 13 Y C -0.442 175.508 175.900 0.083 0.000 1.097 13 Y CA -1.893 56.115 58.100 -0.154 0.000 1.037 13 Y CB 0.562 38.710 38.460 -0.520 0.000 1.305 13 Y HN -0.206 nan 8.280 nan 0.000 0.463 14 D N 0.773 121.339 120.400 0.276 0.000 2.400 14 D HA 0.068 4.708 4.640 -0.002 0.000 0.238 14 D C -1.208 175.373 176.300 0.468 0.000 1.157 14 D CA 0.825 54.992 54.000 0.278 0.000 0.889 14 D CB 0.580 41.482 40.800 0.171 0.000 1.199 14 D HN 0.527 nan 8.370 nan 0.000 0.436 15 Y N 0.717 121.161 120.300 0.241 0.000 2.401 15 Y HA 0.225 4.773 4.550 -0.002 0.000 0.330 15 Y C -1.039 174.928 175.900 0.112 0.000 1.071 15 Y CA -0.936 57.280 58.100 0.193 0.000 1.049 15 Y CB 1.639 40.176 38.460 0.128 0.000 1.239 15 Y HN 0.106 nan 8.280 nan 0.000 0.437 16 Q N 4.971 124.445 119.800 -0.545 0.000 2.290 16 Q HA 0.265 4.604 4.340 -0.002 0.000 0.259 16 Q C -0.767 174.910 176.000 -0.538 0.000 0.941 16 Q CA -0.592 54.995 55.803 -0.361 0.000 0.912 16 Q CB 0.865 29.458 28.738 -0.241 0.000 1.244 16 Q HN 0.710 nan 8.270 nan 0.000 0.441 17 E N 2.633 122.751 120.200 -0.137 0.000 2.437 17 E HA -0.042 4.307 4.350 -0.002 0.000 0.263 17 E C -0.503 176.073 176.600 -0.041 0.000 1.030 17 E CA 0.274 56.690 56.400 0.028 0.000 0.934 17 E CB 0.847 30.608 29.700 0.101 0.000 0.943 17 E HN 0.655 nan 8.360 nan 0.000 0.444 18 K N 1.045 121.465 120.400 0.033 0.000 2.511 18 K HA 0.140 4.459 4.320 -0.002 0.000 0.209 18 K C -0.236 176.360 176.600 -0.006 0.000 1.301 18 K CA 0.001 56.289 56.287 0.001 0.000 0.967 18 K CB 1.117 33.630 32.500 0.022 0.000 1.109 18 K HN 0.445 nan 8.250 nan 0.000 0.561 19 S N 1.034 116.732 115.700 -0.005 0.000 2.600 19 S HA 0.294 4.763 4.470 -0.002 0.000 0.300 19 S C -2.400 172.191 174.600 -0.015 0.000 1.087 19 S CA -1.244 56.929 58.200 -0.045 0.000 0.965 19 S CB 1.888 65.013 63.200 -0.126 0.000 1.089 19 S HN -0.205 nan 8.310 nan 0.000 0.496 20 P HA -0.051 nan 4.420 nan 0.000 0.228 20 P C 1.003 178.316 177.300 0.022 0.000 1.151 20 P CA 0.687 63.787 63.100 0.000 0.000 0.770 20 P CB 0.033 31.726 31.700 -0.011 0.000 0.786 21 R N -1.217 119.286 120.500 0.006 0.000 2.334 21 R HA 0.220 4.559 4.340 -0.002 0.000 0.216 21 R C 0.240 176.650 176.300 0.182 0.000 0.905 21 R CA 0.077 56.217 56.100 0.067 0.000 1.064 21 R CB -0.023 30.244 30.300 -0.055 0.000 1.046 21 R HN 0.179 nan 8.270 nan 0.000 0.508 22 E N 1.206 121.489 120.200 0.138 0.000 2.232 22 E HA 0.392 4.741 4.350 -0.002 0.000 0.265 22 E C -0.557 176.166 176.600 0.205 0.000 1.001 22 E CA -1.086 55.449 56.400 0.225 0.000 0.870 22 E CB 2.308 32.158 29.700 0.251 0.000 1.175 22 E HN 0.089 nan 8.360 nan 0.000 0.407 23 V N -1.977 118.082 119.914 0.243 0.000 3.040 23 V HA 0.568 4.687 4.120 -0.002 0.000 0.312 23 V C -0.347 175.895 176.094 0.247 0.000 1.115 23 V CA -0.865 61.548 62.300 0.188 0.000 0.998 23 V CB 1.853 33.757 31.823 0.135 0.000 1.042 23 V HN 0.568 nan 8.190 nan 0.000 0.433 24 T N 4.552 119.213 114.554 0.178 0.000 2.799 24 T HA 0.729 5.078 4.350 -0.002 0.000 0.286 24 T C -0.111 174.692 174.700 0.171 0.000 0.973 24 T CA -0.056 62.153 62.100 0.181 0.000 1.035 24 T CB 0.632 69.557 68.868 0.095 0.000 0.932 24 T HN 0.916 nan 8.240 nan 0.000 0.469 25 I N -0.370 120.331 120.570 0.218 0.000 2.689 25 I HA 0.822 4.991 4.170 -0.002 0.000 0.299 25 I C -0.825 175.390 176.117 0.164 0.000 1.059 25 I CA -1.442 59.963 61.300 0.174 0.000 1.055 25 I CB 1.915 40.021 38.000 0.176 0.000 1.243 25 I HN 0.129 nan 8.210 nan 0.000 0.425 26 K N 3.594 124.062 120.400 0.114 0.000 2.156 26 K HA 0.345 4.664 4.320 -0.002 0.000 0.271 26 K C -0.419 176.229 176.600 0.079 0.000 0.995 26 K CA -0.632 55.711 56.287 0.092 0.000 0.890 26 K CB 1.199 33.736 32.500 0.062 0.000 1.073 26 K HN 0.540 nan 8.250 nan 0.000 0.454 27 K N 0.887 121.330 120.400 0.072 0.000 2.436 27 K HA 0.112 4.431 4.320 -0.002 0.000 0.275 27 K C 0.518 177.121 176.600 0.004 0.000 0.999 27 K CA 1.252 57.556 56.287 0.029 0.000 0.980 27 K CB 0.187 32.698 32.500 0.019 0.000 0.919 27 K HN 0.737 nan 8.250 nan 0.000 0.484 28 G N 2.776 111.562 108.800 -0.024 0.000 2.179 28 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.260 28 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.260 28 G C -0.336 174.561 174.900 -0.005 0.000 0.977 28 G CA 0.329 45.416 45.100 -0.022 0.000 0.641 28 G HN 0.706 nan 8.290 nan 0.000 0.533 29 D N 0.395 120.800 120.400 0.009 0.000 2.264 29 D HA 0.539 5.178 4.640 -0.002 0.000 0.249 29 D C 0.724 177.033 176.300 0.015 0.000 1.070 29 D CA -0.221 53.790 54.000 0.017 0.000 0.912 29 D CB 0.787 41.606 40.800 0.033 0.000 1.193 29 D HN 0.095 nan 8.370 nan 0.000 0.427 30 I N 3.277 123.855 120.570 0.015 0.000 2.330 30 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 30 I C -0.114 176.015 176.117 0.021 0.000 1.001 30 I CA -0.364 60.945 61.300 0.015 0.000 1.193 30 I CB 0.352 38.357 38.000 0.009 0.000 1.345 30 I HN 0.162 nan 8.210 nan 0.000 0.461 31 L N 4.468 125.708 121.223 0.028 0.000 2.309 31 L HA 0.531 4.870 4.340 -0.002 0.000 0.261 31 L C 0.398 177.283 176.870 0.025 0.000 1.021 31 L CA -0.819 54.038 54.840 0.028 0.000 0.823 31 L CB 2.014 44.096 42.059 0.039 0.000 1.366 31 L HN 0.380 nan 8.230 nan 0.000 0.423 32 T N 2.444 117.006 114.554 0.014 0.000 2.814 32 T HA 0.274 4.623 4.350 -0.002 0.000 0.297 32 T C -0.350 174.350 174.700 -0.001 0.000 0.956 32 T CA -0.112 61.988 62.100 0.001 0.000 1.123 32 T CB 0.557 69.419 68.868 -0.010 0.000 0.902 32 T HN 0.224 nan 8.240 nan 0.000 0.528 33 L N 5.463 126.680 121.223 -0.010 0.000 2.260 33 L HA 0.355 4.695 4.340 -0.002 0.000 0.289 33 L C 0.526 177.350 176.870 -0.078 0.000 1.057 33 L CA 0.096 54.919 54.840 -0.028 0.000 0.811 33 L CB 0.061 42.091 42.059 -0.049 0.000 1.184 33 L HN 0.702 nan 8.230 nan 0.000 0.429 34 L N 3.894 125.062 121.223 -0.091 0.000 2.354 34 L HA 0.274 4.613 4.340 -0.002 0.000 0.212 34 L C 0.296 177.087 176.870 -0.131 0.000 1.091 34 L CA 0.210 54.987 54.840 -0.106 0.000 0.828 34 L CB 0.032 42.026 42.059 -0.109 0.000 0.973 34 L HN 0.711 nan 8.230 nan 0.000 0.461 35 N N -0.832 117.766 118.700 -0.171 0.000 2.648 35 N HA 0.036 4.775 4.740 -0.002 0.000 0.272 35 N C -0.462 174.864 175.510 -0.307 0.000 1.118 35 N CA 0.109 53.051 53.050 -0.180 0.000 0.973 35 N CB 1.547 39.981 38.487 -0.088 0.000 1.565 35 N HN -0.093 nan 8.380 nan 0.000 0.542 36 S N 0.577 115.967 115.700 -0.516 0.000 2.588 36 S HA 0.059 4.528 4.470 -0.002 0.000 0.245 36 S C 1.404 175.695 174.600 -0.515 0.000 1.021 36 S CA 0.320 57.864 58.200 -1.093 0.000 1.006 36 S CB -0.277 61.916 63.200 -1.678 0.000 0.830 36 S HN 0.574 nan 8.310 nan 0.000 0.468 37 T N -0.658 113.786 114.554 -0.184 0.000 2.857 37 T HA -0.006 4.343 4.350 -0.002 0.000 0.266 37 T C 0.814 175.568 174.700 0.091 0.000 1.048 37 T CA 0.487 62.568 62.100 -0.033 0.000 1.139 37 T CB -0.601 68.267 68.868 -0.000 0.000 0.874 37 T HN 0.451 nan 8.240 nan 0.000 0.455 38 N N 1.454 120.273 118.700 0.199 0.000 2.488 38 N HA 0.085 4.824 4.740 -0.002 0.000 0.274 38 N C 0.991 176.741 175.510 0.399 0.000 1.111 38 N CA -0.120 53.102 53.050 0.287 0.000 0.974 38 N CB 1.421 40.119 38.487 0.351 0.000 1.089 38 N HN 0.364 nan 8.380 nan 0.000 0.465 39 K N 2.905 123.471 120.400 0.277 0.000 2.063 39 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 39 K C 0.185 176.857 176.600 0.121 0.000 1.048 39 K CA 1.705 58.135 56.287 0.238 0.000 0.928 39 K CB 0.234 32.813 32.500 0.132 0.000 0.713 39 K HN 0.575 nan 8.250 nan 0.000 0.442 40 D N -1.710 118.722 120.400 0.054 0.000 2.388 40 D HA 0.008 4.647 4.640 -0.002 0.000 0.208 40 D C -0.338 175.595 176.300 -0.611 0.000 1.035 40 D CA 0.484 54.317 54.000 -0.278 0.000 0.875 40 D CB 0.256 40.921 40.800 -0.225 0.000 0.984 40 D HN 0.165 nan 8.370 nan 0.000 0.508 41 W N 0.640 122.015 121.300 0.125 0.000 2.554 41 W HA 0.325 4.983 4.660 -0.004 0.000 0.324 41 W C -0.869 176.001 176.519 0.584 0.000 1.018 41 W CA -0.956 56.523 57.345 0.222 0.000 1.243 41 W CB 1.019 30.584 29.460 0.175 0.000 1.345 41 W HN -0.256 nan 8.180 nan 0.000 0.441 42 W N 3.137 124.607 121.300 0.284 0.000 2.606 42 W HA 0.502 5.162 4.660 -0.001 0.000 0.332 42 W C 0.027 176.522 176.519 -0.039 0.000 1.052 42 W CA -2.232 55.191 57.345 0.129 0.000 1.223 42 W CB 1.158 30.629 29.460 0.019 0.000 1.383 42 W HN 0.042 nan 8.180 nan 0.000 0.524 43 K N 2.926 123.263 120.400 -0.105 0.000 2.172 43 K HA 0.579 4.898 4.320 -0.002 0.000 0.276 43 K C -0.643 175.858 176.600 -0.165 0.000 1.013 43 K CA -0.319 55.669 56.287 -0.498 0.000 0.913 43 K CB 0.724 32.784 32.500 -0.733 0.000 1.055 43 K HN 0.469 nan 8.250 nan 0.000 0.461 44 I N -1.018 119.478 120.570 -0.122 0.000 3.279 44 I HA 0.476 4.645 4.170 -0.002 0.000 0.315 44 I C -1.140 174.956 176.117 -0.035 0.000 1.187 44 I CA -0.878 60.403 61.300 -0.033 0.000 0.953 44 I CB 1.823 39.848 38.000 0.041 0.000 1.279 44 I HN 0.558 nan 8.210 nan 0.000 0.465 45 E N 1.273 121.467 120.200 -0.010 0.000 2.199 45 E HA 0.788 5.138 4.350 -0.002 0.000 0.269 45 E C -1.813 174.797 176.600 0.017 0.000 0.899 45 E CA -0.878 55.521 56.400 -0.003 0.000 0.772 45 E CB 2.078 31.773 29.700 -0.009 0.000 1.155 45 E HN 0.620 nan 8.360 nan 0.000 0.408 46 V N 4.388 124.316 119.914 0.024 0.000 2.612 46 V HA 0.376 4.495 4.120 -0.002 0.000 0.301 46 V C 0.247 176.359 176.094 0.029 0.000 1.059 46 V CA -1.111 61.209 62.300 0.034 0.000 0.886 46 V CB 1.178 33.032 31.823 0.051 0.000 1.007 46 V HN 0.936 nan 8.190 nan 0.000 0.426 47 N N 3.354 122.069 118.700 0.025 0.000 1.192 47 N HA -0.239 4.500 4.740 -0.002 0.000 0.127 47 N C 0.492 176.012 175.510 0.018 0.000 0.811 47 N CA 1.846 54.909 53.050 0.021 0.000 0.897 47 N CB -0.579 37.923 38.487 0.025 0.000 1.110 47 N HN 1.109 nan 8.380 nan 0.000 0.573 48 D N 1.863 122.274 120.400 0.018 0.000 2.722 48 D HA 0.172 4.811 4.640 -0.002 0.000 0.239 48 D C -0.177 176.134 176.300 0.017 0.000 1.249 48 D CA 0.189 54.198 54.000 0.015 0.000 0.830 48 D CB 0.264 41.073 40.800 0.014 0.000 1.025 48 D HN 0.300 nan 8.370 nan 0.000 0.486 49 R N 0.100 120.612 120.500 0.020 0.000 2.795 49 R HA 0.484 4.823 4.340 -0.002 0.000 0.275 49 R C -0.534 175.775 176.300 0.015 0.000 0.981 49 R CA -0.739 55.376 56.100 0.024 0.000 0.917 49 R CB 2.123 32.445 30.300 0.037 0.000 1.202 49 R HN 0.039 nan 8.270 nan 0.000 0.469 50 Q N 0.300 120.106 119.800 0.010 0.000 2.347 50 Q HA 0.691 5.030 4.340 -0.002 0.000 0.271 50 Q C -0.652 175.340 176.000 -0.014 0.000 1.064 50 Q CA -0.947 54.844 55.803 -0.020 0.000 0.800 50 Q CB 2.969 31.686 28.738 -0.034 0.000 1.304 50 Q HN 0.883 nan 8.270 nan 0.000 0.438 51 G N 0.958 109.718 108.800 -0.067 0.000 2.349 51 G HA2 0.469 4.429 3.960 -0.002 0.000 0.294 51 G HA3 0.469 4.429 3.960 -0.002 0.000 0.294 51 G C -1.847 172.993 174.900 -0.099 0.000 1.380 51 G CA -0.775 44.321 45.100 -0.007 0.000 0.811 51 G HN 0.300 nan 8.290 nan 0.000 0.519 52 F N -0.091 119.935 119.950 0.126 0.000 2.378 52 F HA 0.781 5.310 4.527 0.002 0.000 0.325 52 F C 0.962 176.905 175.800 0.238 0.000 1.097 52 F CA -0.354 57.769 58.000 0.206 0.000 1.079 52 F CB 1.867 40.997 39.000 0.217 0.000 1.240 52 F HN 0.545 nan 8.300 nan 0.000 0.519 53 V N -1.498 118.651 119.914 0.392 0.000 3.226 53 V HA 0.670 4.789 4.120 -0.002 0.000 0.304 53 V C -3.162 172.741 176.094 -0.318 0.000 1.336 53 V CA -2.932 59.349 62.300 -0.033 0.000 1.066 53 V CB 1.869 33.591 31.823 -0.167 0.000 1.087 53 V HN 0.412 nan 8.190 nan 0.000 0.451 54 P HA 0.418 nan 4.420 nan 0.000 0.276 54 P C 0.550 177.403 177.300 -0.744 0.000 1.230 54 P CA 0.554 62.942 63.100 -1.187 0.000 0.776 54 P CB 1.350 32.271 31.700 -1.298 0.000 0.888 55 A N 4.189 126.477 122.820 -0.887 0.000 1.930 55 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 55 A C 2.015 179.138 177.584 -0.768 0.000 1.175 55 A CA 1.912 53.228 52.037 -1.201 0.000 0.627 55 A CB -1.510 16.600 19.000 -1.482 0.000 0.815 55 A HN 0.531 nan 8.150 nan 0.000 0.443 56 A N -2.212 120.339 122.820 -0.449 0.000 2.172 56 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 56 A C 1.468 179.110 177.584 0.097 0.000 1.154 56 A CA 0.891 52.835 52.037 -0.154 0.000 0.701 56 A CB -0.561 18.401 19.000 -0.065 0.000 0.789 56 A HN 0.532 nan 8.150 nan 0.000 0.465 57 Y N -0.752 119.431 120.300 -0.196 0.000 2.493 57 Y HA 0.510 5.059 4.550 -0.002 0.000 0.275 57 Y C 0.137 175.965 175.900 -0.120 0.000 1.183 57 Y CA -0.443 57.656 58.100 -0.002 0.000 1.258 57 Y CB -0.012 38.439 38.460 -0.015 0.000 1.108 57 Y HN 0.093 nan 8.280 nan 0.000 0.521 58 L N 0.155 121.332 121.223 -0.077 0.000 2.434 58 L HA 0.457 4.796 4.340 -0.002 0.000 0.260 58 L C -0.692 176.117 176.870 -0.100 0.000 0.983 58 L CA -1.024 53.767 54.840 -0.081 0.000 0.820 58 L CB 3.089 45.121 42.059 -0.046 0.000 1.361 58 L HN -0.231 nan 8.230 nan 0.000 0.410 59 K N 2.387 122.771 120.400 -0.026 0.000 2.345 59 K HA 0.385 4.704 4.320 -0.002 0.000 0.255 59 K C -0.965 175.691 176.600 0.094 0.000 0.934 59 K CA -0.790 55.501 56.287 0.007 0.000 0.801 59 K CB 2.042 34.522 32.500 -0.033 0.000 1.137 59 K HN 0.436 nan 8.250 nan 0.000 0.424 60 K N 4.552 125.050 120.400 0.163 0.000 2.339 60 K HA 0.187 4.506 4.320 -0.002 0.000 0.286 60 K C -0.607 176.038 176.600 0.076 0.000 1.050 60 K CA -0.241 56.145 56.287 0.165 0.000 0.956 60 K CB 0.477 33.098 32.500 0.202 0.000 0.990 60 K HN 0.516 nan 8.250 nan 0.000 0.475 61 L N 6.011 127.265 121.223 0.052 0.000 2.268 61 L HA 0.267 4.606 4.340 -0.002 0.000 0.289 61 L C -0.528 176.352 176.870 0.016 0.000 1.064 61 L CA -0.308 54.547 54.840 0.026 0.000 0.824 61 L CB 0.137 42.207 42.059 0.018 0.000 1.202 61 L HN 0.839 nan 8.230 nan 0.000 0.433 62 D N 0.000 120.408 120.400 0.013 0.000 6.856 62 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 62 D CA 0.000 54.004 54.000 0.006 0.000 0.868 62 D CB 0.000 40.803 40.800 0.005 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683