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 1sj1_1_B DATA FIRST_RESID 1 DATA SEQUENCE AWKVSVDQDT CIGDAICASL cPDVFEMNDE GKAQPKVEVI EDEELYNcAK DATA SEQUENCE EAMEACPVSA ITIEEA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.284 177.584 -0.501 0.000 1.274 1 A CA 0.000 51.770 52.037 -0.446 0.000 0.836 1 A CB 0.000 18.900 19.000 -0.166 0.000 0.831 2 W N 0.690 121.965 121.300 -0.041 0.000 2.706 2 W HA 0.688 5.350 4.660 0.003 0.000 0.346 2 W C -0.717 175.809 176.519 0.012 0.000 1.071 2 W CA -0.689 56.652 57.345 -0.006 0.000 1.206 2 W CB 2.421 31.906 29.460 0.043 0.000 1.413 2 W HN 0.663 nan 8.180 nan 0.000 0.542 3 K N 1.061 121.613 120.400 0.253 0.000 2.427 3 K HA 0.483 4.808 4.320 0.008 0.000 0.252 3 K C -0.950 175.729 176.600 0.132 0.000 0.931 3 K CA -0.822 55.550 56.287 0.142 0.000 0.793 3 K CB 2.303 34.852 32.500 0.082 0.000 1.211 3 K HN 0.219 nan 8.250 nan 0.000 0.426 4 V N 0.646 120.602 119.914 0.071 0.000 2.513 4 V HA 0.791 4.916 4.120 0.008 0.000 0.299 4 V C -1.025 175.099 176.094 0.051 0.000 1.035 4 V CA -0.035 62.294 62.300 0.049 0.000 0.889 4 V CB 1.704 33.488 31.823 -0.065 0.000 0.988 4 V HN 0.664 nan 8.190 nan 0.000 0.440 5 S N 4.388 120.142 115.700 0.090 0.000 2.538 5 S HA 0.746 5.221 4.470 0.008 0.000 0.288 5 S C -0.892 173.778 174.600 0.117 0.000 1.108 5 S CA -0.540 57.711 58.200 0.085 0.000 0.971 5 S CB 1.887 65.128 63.200 0.068 0.000 1.041 5 S HN 0.825 nan 8.310 nan 0.000 0.483 6 V N 2.839 122.819 119.914 0.109 0.000 2.378 6 V HA 0.308 4.433 4.120 0.008 0.000 0.288 6 V C -0.293 175.840 176.094 0.065 0.000 1.016 6 V CA -0.870 61.495 62.300 0.108 0.000 0.840 6 V CB 1.640 33.549 31.823 0.144 0.000 0.994 6 V HN 0.858 nan 8.190 nan 0.000 0.431 7 D N 4.397 124.826 120.400 0.049 0.000 2.346 7 D HA 0.059 4.704 4.640 0.008 0.000 0.260 7 D C 1.024 177.341 176.300 0.028 0.000 1.252 7 D CA 0.002 54.022 54.000 0.034 0.000 0.895 7 D CB 1.398 42.214 40.800 0.027 0.000 1.097 7 D HN 0.471 nan 8.370 nan 0.000 0.489 8 Q N 2.836 122.652 119.800 0.027 0.000 2.224 8 Q HA -0.137 4.208 4.340 0.008 0.000 0.203 8 Q C 1.170 177.179 176.000 0.015 0.000 0.970 8 Q CA 0.917 56.733 55.803 0.022 0.000 0.865 8 Q CB 0.012 28.763 28.738 0.022 0.000 0.922 8 Q HN 0.624 nan 8.270 nan 0.000 0.445 9 D N 0.043 120.451 120.400 0.014 0.000 2.194 9 D HA -0.102 4.543 4.640 0.008 0.000 0.204 9 D C 1.776 178.080 176.300 0.007 0.000 0.964 9 D CA 1.649 55.655 54.000 0.010 0.000 0.846 9 D CB 0.247 41.053 40.800 0.009 0.000 0.962 9 D HN 0.299 nan 8.370 nan 0.000 0.490 10 T N -2.496 112.063 114.554 0.007 0.000 3.037 10 T HA 0.047 4.401 4.350 0.008 0.000 0.252 10 T C 1.275 175.974 174.700 -0.002 0.000 1.073 10 T CA -0.175 61.926 62.100 0.003 0.000 1.091 10 T CB -0.934 67.936 68.868 0.003 0.000 0.935 10 T HN 0.200 nan 8.240 nan 0.000 0.488 11 C N 3.345 122.646 119.300 0.001 0.000 2.596 11 C HA 0.397 4.862 4.460 0.008 0.000 0.414 11 C C 1.755 176.740 174.990 -0.008 0.000 1.396 11 C CA -0.780 58.234 59.018 -0.007 0.000 1.698 11 C CB -1.372 26.369 27.740 0.002 0.000 2.572 11 C HN 0.702 nan 8.230 nan 0.000 0.604 12 I N 3.554 124.114 120.570 -0.016 0.000 3.976 12 I HA 0.381 4.556 4.170 0.008 0.000 0.337 12 I C 1.277 177.384 176.117 -0.016 0.000 1.359 12 I CA 0.411 61.703 61.300 -0.014 0.000 1.098 12 I CB -0.622 37.368 38.000 -0.016 0.000 1.027 12 I HN 0.901 nan 8.210 nan 0.000 0.394 13 G N 2.424 111.213 108.800 -0.019 0.000 2.273 13 G HA2 -0.362 3.603 3.960 0.008 0.000 0.280 13 G HA3 -0.362 3.603 3.960 0.008 0.000 0.280 13 G C 0.336 175.220 174.900 -0.028 0.000 1.047 13 G CA 0.869 45.957 45.100 -0.020 0.000 0.869 13 G HN 0.645 nan 8.290 nan 0.000 0.502 14 D N -0.123 120.253 120.400 -0.040 0.000 2.123 14 D HA 0.191 4.835 4.640 0.008 0.000 0.196 14 D C 2.188 178.457 176.300 -0.052 0.000 0.992 14 D CA 2.818 56.791 54.000 -0.046 0.000 0.833 14 D CB -0.221 40.545 40.800 -0.056 0.000 0.954 14 D HN 1.717 nan 8.370 nan 0.000 0.455 15 A N -1.341 121.437 122.820 -0.069 0.000 3.250 15 A HA -0.268 4.057 4.320 0.008 0.000 0.256 15 A C 1.534 179.062 177.584 -0.092 0.000 1.231 15 A CA 1.031 53.025 52.037 -0.072 0.000 1.193 15 A CB -2.783 16.194 19.000 -0.038 0.000 1.149 15 A HN 0.481 nan 8.150 nan 0.000 0.930 16 I N 0.442 120.946 120.570 -0.109 0.000 2.614 16 I HA -0.258 3.917 4.170 0.008 0.000 0.258 16 I C 2.419 178.438 176.117 -0.164 0.000 1.189 16 I CA 2.173 63.407 61.300 -0.110 0.000 1.462 16 I CB -0.153 37.788 38.000 -0.098 0.000 1.092 16 I HN 0.901 nan 8.210 nan 0.000 0.442 17 C N 0.448 119.583 119.300 -0.276 0.000 2.446 17 C HA 0.054 4.519 4.460 0.008 0.000 0.277 17 C C 2.967 177.790 174.990 -0.279 0.000 1.275 17 C CA 0.455 59.172 59.018 -0.502 0.000 1.727 17 C CB -1.798 25.289 27.740 -1.087 0.000 2.010 17 C HN 0.520 nan 8.230 nan 0.000 0.486 18 A N 1.201 123.939 122.820 -0.136 0.000 1.972 18 A HA -0.043 4.282 4.320 0.008 0.000 0.219 18 A C 2.384 179.981 177.584 0.023 0.000 1.169 18 A CA 2.183 54.241 52.037 0.036 0.000 0.635 18 A CB -0.949 18.076 19.000 0.040 0.000 0.810 18 A HN 0.635 nan 8.150 nan 0.000 0.446 19 S N -0.367 115.320 115.700 -0.022 0.000 2.368 19 S HA -0.026 4.449 4.470 0.008 0.000 0.224 19 S C 1.777 176.369 174.600 -0.012 0.000 1.029 19 S CA 1.334 59.524 58.200 -0.017 0.000 0.988 19 S CB -0.338 62.842 63.200 -0.032 0.000 0.838 19 S HN 0.516 nan 8.310 nan 0.000 0.462 20 L N 0.159 121.365 121.223 -0.028 0.000 2.179 20 L HA 0.047 4.391 4.340 0.008 0.000 0.208 20 L C 0.132 177.016 176.870 0.023 0.000 1.096 20 L CA 0.479 55.308 54.840 -0.018 0.000 0.779 20 L CB -0.014 42.015 42.059 -0.049 0.000 0.922 20 L HN 0.321 nan 8.230 nan 0.000 0.443 21 c N -0.417 118.231 118.600 0.080 0.000 3.452 21 c HA 0.253 4.828 4.570 0.008 0.000 0.251 21 c C -1.441 172.757 174.090 0.180 0.000 1.160 21 c CA -0.949 55.465 56.329 0.142 0.000 1.328 21 c CB 0.492 43.148 42.510 0.243 0.000 1.819 21 c HN 0.140 nan 8.230 nan 0.000 0.543 22 P HA -0.040 nan 4.420 nan 0.000 0.233 22 P C 0.708 178.041 177.300 0.056 0.000 1.167 22 P CA 1.312 64.463 63.100 0.086 0.000 0.770 22 P CB 0.417 32.147 31.700 0.049 0.000 0.837 23 D N -0.708 119.713 120.400 0.036 0.000 2.312 23 D HA -0.034 4.611 4.640 0.008 0.000 0.211 23 D C 1.777 178.051 176.300 -0.044 0.000 0.964 23 D CA 0.753 54.754 54.000 0.001 0.000 0.877 23 D CB 0.149 40.950 40.800 0.000 0.000 0.924 23 D HN 0.086 nan 8.370 nan 0.000 0.515 24 V N -0.787 119.079 119.914 -0.079 0.000 3.151 24 V HA 0.154 4.279 4.120 0.008 0.000 0.241 24 V C 0.143 175.950 176.094 -0.478 0.000 1.173 24 V CA 0.317 62.430 62.300 -0.311 0.000 1.154 24 V CB 0.442 31.987 31.823 -0.463 0.000 0.898 24 V HN -0.099 nan 8.190 nan 0.000 0.473 25 F N 1.271 121.216 119.950 -0.008 0.000 2.469 25 F HA 0.623 5.154 4.527 0.007 0.000 0.332 25 F C 0.243 176.040 175.800 -0.004 0.000 1.103 25 F CA -0.827 57.169 58.000 -0.006 0.000 0.979 25 F CB 1.378 40.370 39.000 -0.012 0.000 1.137 25 F HN 0.138 nan 8.300 nan 0.000 0.463 26 E N 2.119 122.418 120.200 0.166 0.000 2.336 26 E HA 0.629 4.983 4.350 0.008 0.000 0.267 26 E C -1.326 175.328 176.600 0.090 0.000 0.906 26 E CA -1.229 55.231 56.400 0.099 0.000 0.781 26 E CB 1.850 31.582 29.700 0.053 0.000 1.261 26 E HN 0.263 nan 8.360 nan 0.000 0.436 27 M N 2.820 122.455 119.600 0.058 0.000 2.277 27 M HA 0.294 4.779 4.480 0.008 0.000 0.350 27 M C -0.239 176.082 176.300 0.035 0.000 1.180 27 M CA -0.728 54.598 55.300 0.043 0.000 1.103 27 M CB 0.341 32.957 32.600 0.028 0.000 1.577 27 M HN 0.719 nan 8.290 nan 0.000 0.459 28 N N 0.490 119.208 118.700 0.031 0.000 2.741 28 N HA 0.319 5.064 4.740 0.008 0.000 0.310 28 N C -0.198 175.322 175.510 0.018 0.000 1.295 28 N CA -0.620 52.444 53.050 0.024 0.000 0.893 28 N CB 0.462 38.964 38.487 0.026 0.000 1.247 28 N HN 0.359 nan 8.380 nan 0.000 0.596 29 D N -0.906 119.503 120.400 0.015 0.000 2.371 29 D HA -0.031 4.614 4.640 0.008 0.000 0.221 29 D C 0.080 176.386 176.300 0.010 0.000 0.986 29 D CA 0.857 54.864 54.000 0.011 0.000 0.899 29 D CB 0.001 40.807 40.800 0.010 0.000 0.902 29 D HN 0.600 nan 8.370 nan 0.000 0.530 30 E N -0.667 119.540 120.200 0.012 0.000 2.474 30 E HA 0.275 4.630 4.350 0.008 0.000 0.195 30 E C 1.282 177.887 176.600 0.009 0.000 1.039 30 E CA 0.189 56.595 56.400 0.010 0.000 0.881 30 E CB 0.439 30.145 29.700 0.011 0.000 0.970 30 E HN 0.140 nan 8.360 nan 0.000 0.486 31 G N 1.123 109.930 108.800 0.010 0.000 2.147 31 G HA2 -0.264 3.700 3.960 0.008 0.000 0.244 31 G HA3 -0.264 3.700 3.960 0.008 0.000 0.244 31 G C -0.030 174.875 174.900 0.008 0.000 1.005 31 G CA 0.170 45.275 45.100 0.008 0.000 0.713 31 G HN 0.004 nan 8.290 nan 0.000 0.515 32 K N -0.180 120.229 120.400 0.015 0.000 2.221 32 K HA 0.842 5.167 4.320 0.008 0.000 0.243 32 K C 0.508 177.129 176.600 0.034 0.000 0.968 32 K CA -0.068 56.230 56.287 0.018 0.000 0.846 32 K CB 1.844 34.356 32.500 0.021 0.000 1.141 32 K HN 0.614 nan 8.250 nan 0.000 0.434 33 A N 1.463 124.309 122.820 0.043 0.000 2.304 33 A HA 0.455 4.780 4.320 0.008 0.000 0.271 33 A C -0.268 177.391 177.584 0.124 0.000 1.091 33 A CA -0.168 51.925 52.037 0.093 0.000 0.812 33 A CB 0.337 19.398 19.000 0.102 0.000 1.056 33 A HN 0.744 nan 8.150 nan 0.000 0.489 34 Q N -0.104 119.788 119.800 0.153 0.000 2.482 34 Q HA 0.611 4.955 4.340 0.008 0.000 0.286 34 Q C -3.137 172.910 176.000 0.078 0.000 1.007 34 Q CA -2.123 53.749 55.803 0.116 0.000 0.801 34 Q CB 1.847 30.622 28.738 0.061 0.000 1.455 34 Q HN 0.378 nan 8.270 nan 0.000 0.398 35 P HA 0.140 nan 4.420 nan 0.000 0.276 35 P C -0.521 176.726 177.300 -0.089 0.000 1.230 35 P CA -0.232 62.782 63.100 -0.143 0.000 0.776 35 P CB 0.829 32.446 31.700 -0.138 0.000 0.888 36 K N 0.912 121.243 120.400 -0.115 0.000 2.365 36 K HA 0.113 4.437 4.320 0.008 0.000 0.197 36 K C 0.703 177.271 176.600 -0.054 0.000 1.042 36 K CA 0.637 56.889 56.287 -0.059 0.000 0.987 36 K CB 0.019 32.490 32.500 -0.048 0.000 0.779 36 K HN 0.406 nan 8.250 nan 0.000 0.484 37 V N -1.493 118.375 119.914 -0.077 0.000 2.925 37 V HA 0.324 4.448 4.120 0.008 0.000 0.311 37 V C -0.266 175.804 176.094 -0.040 0.000 1.104 37 V CA -0.893 61.379 62.300 -0.048 0.000 0.954 37 V CB 2.124 33.921 31.823 -0.043 0.000 1.022 37 V HN -0.157 nan 8.190 nan 0.000 0.427 38 E N 1.989 122.179 120.200 -0.016 0.000 2.474 38 E HA 0.378 4.733 4.350 0.008 0.000 0.194 38 E C 0.006 176.614 176.600 0.013 0.000 1.041 38 E CA 0.590 56.987 56.400 -0.004 0.000 0.874 38 E CB 0.746 30.445 29.700 -0.000 0.000 0.914 38 E HN 0.689 nan 8.360 nan 0.000 0.498 39 V N 0.499 120.426 119.914 0.022 0.000 3.048 39 V HA 0.424 4.549 4.120 0.008 0.000 0.303 39 V C -1.140 175.002 176.094 0.079 0.000 1.214 39 V CA -1.026 61.305 62.300 0.052 0.000 0.984 39 V CB 2.177 34.019 31.823 0.031 0.000 1.054 39 V HN -0.093 nan 8.190 nan 0.000 0.430 40 I N 1.641 122.306 120.570 0.160 0.000 2.468 40 I HA 0.507 4.681 4.170 0.008 0.000 0.285 40 I C 0.610 176.924 176.117 0.329 0.000 1.039 40 I CA 0.101 61.531 61.300 0.216 0.000 1.074 40 I CB 1.987 40.127 38.000 0.233 0.000 1.228 40 I HN 0.692 nan 8.210 nan 0.000 0.436 41 E N 1.859 122.191 120.200 0.220 0.000 2.413 41 E HA 0.036 4.391 4.350 0.008 0.000 0.203 41 E C 0.075 176.827 176.600 0.253 0.000 0.957 41 E CA -0.028 56.501 56.400 0.214 0.000 0.950 41 E CB 0.585 30.329 29.700 0.075 0.000 0.957 41 E HN 0.601 nan 8.360 nan 0.000 0.497 42 D N 1.580 122.093 120.400 0.189 0.000 2.401 42 D HA -0.052 4.593 4.640 0.008 0.000 0.254 42 D C 0.578 176.980 176.300 0.170 0.000 1.192 42 D CA 0.269 54.356 54.000 0.144 0.000 0.885 42 D CB 1.286 42.139 40.800 0.088 0.000 1.147 42 D HN -0.081 nan 8.370 nan 0.000 0.478 43 E N 2.433 122.731 120.200 0.163 0.000 2.118 43 E HA -0.227 4.128 4.350 0.008 0.000 0.195 43 E C 1.770 178.422 176.600 0.086 0.000 0.992 43 E CA 1.187 57.677 56.400 0.151 0.000 0.804 43 E CB 0.047 29.830 29.700 0.137 0.000 0.741 43 E HN 0.707 nan 8.360 nan 0.000 0.458 44 E N 0.429 120.663 120.200 0.056 0.000 2.106 44 E HA -0.205 4.150 4.350 0.008 0.000 0.192 44 E C 2.046 178.639 176.600 -0.011 0.000 0.984 44 E CA 0.962 57.372 56.400 0.017 0.000 0.806 44 E CB -0.286 29.425 29.700 0.018 0.000 0.750 44 E HN 0.321 nan 8.360 nan 0.000 0.458 45 L N 0.038 121.266 121.223 0.009 0.000 2.056 45 L HA -0.151 4.194 4.340 0.008 0.000 0.207 45 L C 2.774 179.605 176.870 -0.064 0.000 1.078 45 L CA 1.435 56.267 54.840 -0.013 0.000 0.749 45 L CB -0.689 41.378 42.059 0.013 0.000 0.901 45 L HN 0.221 nan 8.230 nan 0.000 0.433 46 Y N 1.639 121.820 120.300 -0.199 0.000 2.128 46 Y HA -0.295 4.258 4.550 0.006 0.000 0.284 46 Y C 2.470 178.168 175.900 -0.336 0.000 1.154 46 Y CA 1.788 59.626 58.100 -0.436 0.000 1.149 46 Y CB -0.416 37.471 38.460 -0.955 0.000 0.976 46 Y HN 0.210 nan 8.280 nan 0.000 0.505 47 N N -0.302 118.151 118.700 -0.413 0.000 2.149 47 N HA -0.238 4.507 4.740 0.008 0.000 0.188 47 N C 2.165 177.490 175.510 -0.309 0.000 1.019 47 N CA 1.494 54.302 53.050 -0.404 0.000 0.857 47 N CB -1.195 37.199 38.487 -0.155 0.000 0.997 47 N HN 0.501 nan 8.380 nan 0.000 0.426 48 c N 0.931 119.416 118.600 -0.192 0.000 2.436 48 c HA 0.025 4.600 4.570 0.008 0.000 0.277 48 c C 2.819 176.855 174.090 -0.089 0.000 1.241 48 c CA 1.083 57.350 56.329 -0.103 0.000 1.721 48 c CB -1.238 41.251 42.510 -0.035 0.000 2.043 48 c HN 0.501 nan 8.230 nan 0.000 0.472 49 A N 0.033 122.785 122.820 -0.113 0.000 1.892 49 A HA -0.242 4.083 4.320 0.008 0.000 0.218 49 A C 2.281 179.803 177.584 -0.105 0.000 1.188 49 A CA 2.077 54.111 52.037 -0.005 0.000 0.631 49 A CB -0.671 18.257 19.000 -0.120 0.000 0.822 49 A HN 0.640 nan 8.150 nan 0.000 0.447 50 K N -0.462 119.714 120.400 -0.373 0.000 2.097 50 K HA -0.157 4.168 4.320 0.008 0.000 0.206 50 K C 2.008 178.493 176.600 -0.191 0.000 1.049 50 K CA 1.654 57.735 56.287 -0.343 0.000 0.933 50 K CB -0.264 31.905 32.500 -0.552 0.000 0.717 50 K HN 0.740 nan 8.250 nan 0.000 0.442 51 E N -0.137 119.959 120.200 -0.173 0.000 2.077 51 E HA -0.171 4.184 4.350 0.008 0.000 0.193 51 E C 1.793 178.331 176.600 -0.103 0.000 0.989 51 E CA 1.136 57.467 56.400 -0.115 0.000 0.800 51 E CB -0.013 29.629 29.700 -0.096 0.000 0.746 51 E HN 0.303 nan 8.360 nan 0.000 0.452 52 A N 1.185 123.947 122.820 -0.098 0.000 1.902 52 A HA -0.205 4.120 4.320 0.008 0.000 0.217 52 A C 2.204 179.685 177.584 -0.173 0.000 1.181 52 A CA 1.651 53.581 52.037 -0.178 0.000 0.623 52 A CB -0.631 18.191 19.000 -0.297 0.000 0.818 52 A HN 0.465 nan 8.150 nan 0.000 0.443 53 M N -0.275 119.271 119.600 -0.090 0.000 2.108 53 M HA -0.228 4.256 4.480 0.008 0.000 0.261 53 M C 1.733 177.993 176.300 -0.067 0.000 1.066 53 M CA 2.310 57.575 55.300 -0.058 0.000 1.107 53 M CB -0.292 32.299 32.600 -0.015 0.000 1.356 53 M HN 0.526 nan 8.290 nan 0.000 0.406 54 E N -0.197 119.959 120.200 -0.073 0.000 2.274 54 E HA -0.081 4.274 4.350 0.008 0.000 0.194 54 E C 1.770 178.332 176.600 -0.064 0.000 0.996 54 E CA 0.917 57.281 56.400 -0.060 0.000 0.840 54 E CB -0.046 29.618 29.700 -0.060 0.000 0.772 54 E HN 0.678 nan 8.360 nan 0.000 0.491 55 A N 0.530 123.300 122.820 -0.083 0.000 2.095 55 A HA 0.011 4.336 4.320 0.008 0.000 0.212 55 A C 1.180 178.711 177.584 -0.088 0.000 1.162 55 A CA -0.257 51.730 52.037 -0.083 0.000 0.753 55 A CB -0.119 18.824 19.000 -0.094 0.000 0.840 55 A HN 0.360 nan 8.150 nan 0.000 0.468 56 C N 2.545 121.782 119.300 -0.104 0.000 2.590 56 C HA 0.251 4.716 4.460 0.008 0.000 0.411 56 C C -0.350 174.600 174.990 -0.067 0.000 1.420 56 C CA -0.734 58.224 59.018 -0.101 0.000 1.643 56 C CB 0.190 27.866 27.740 -0.107 0.000 2.528 56 C HN 0.483 nan 8.230 nan 0.000 0.606 57 P HA -0.037 nan 4.420 nan 0.000 0.233 57 P C 0.751 178.030 177.300 -0.034 0.000 1.167 57 P CA 1.463 64.537 63.100 -0.043 0.000 0.770 57 P CB -0.172 31.504 31.700 -0.040 0.000 0.837 58 V N -5.829 114.064 119.914 -0.035 0.000 3.380 58 V HA 0.334 4.459 4.120 0.008 0.000 0.307 58 V C 0.448 176.530 176.094 -0.020 0.000 1.434 58 V CA -0.182 62.104 62.300 -0.024 0.000 1.075 58 V CB -0.899 30.911 31.823 -0.022 0.000 0.954 58 V HN -0.048 nan 8.190 nan 0.000 0.444 59 S N 0.817 116.502 115.700 -0.025 0.000 3.706 59 S HA -0.218 4.257 4.470 0.008 0.000 0.363 59 S C 1.226 175.821 174.600 -0.008 0.000 0.999 59 S CA 0.854 59.044 58.200 -0.017 0.000 1.143 59 S CB -1.616 61.578 63.200 -0.009 0.000 0.902 59 S HN 1.555 nan 8.310 nan 0.000 0.476 60 A N -0.390 122.421 122.820 -0.014 0.000 2.178 60 A HA 0.428 4.753 4.320 0.008 0.000 0.211 60 A C 0.667 178.265 177.584 0.022 0.000 1.157 60 A CA 0.481 52.519 52.037 0.001 0.000 0.780 60 A CB 0.114 19.110 19.000 -0.007 0.000 0.828 60 A HN 0.661 nan 8.150 nan 0.000 0.476 61 I N 1.122 121.703 120.570 0.019 0.000 2.412 61 I HA 0.353 4.528 4.170 0.008 0.000 0.296 61 I C 0.010 176.168 176.117 0.067 0.000 0.987 61 I CA -0.345 60.994 61.300 0.065 0.000 1.180 61 I CB 2.189 40.224 38.000 0.058 0.000 1.340 61 I HN 0.195 nan 8.210 nan 0.000 0.455 62 T N 3.913 118.521 114.554 0.089 0.000 2.907 62 T HA 0.764 5.118 4.350 0.008 0.000 0.292 62 T C -0.595 174.172 174.700 0.111 0.000 1.043 62 T CA -0.756 61.396 62.100 0.086 0.000 1.003 62 T CB 2.029 70.940 68.868 0.073 0.000 1.084 62 T HN 0.318 nan 8.240 nan 0.000 0.483 63 I N 1.153 121.799 120.570 0.126 0.000 2.466 63 I HA 0.449 4.624 4.170 0.008 0.000 0.289 63 I C -0.225 176.021 176.117 0.214 0.000 1.026 63 I CA -0.742 60.664 61.300 0.177 0.000 1.078 63 I CB 2.148 40.263 38.000 0.192 0.000 1.249 63 I HN 0.762 nan 8.210 nan 0.000 0.429 64 E N 6.203 126.532 120.200 0.216 0.000 2.179 64 E HA 0.357 4.712 4.350 0.008 0.000 0.275 64 E C -1.188 175.530 176.600 0.197 0.000 0.945 64 E CA -0.552 55.952 56.400 0.172 0.000 0.792 64 E CB 1.966 31.726 29.700 0.100 0.000 1.125 64 E HN 0.618 nan 8.360 nan 0.000 0.397 65 E N 2.845 123.113 120.200 0.113 0.000 2.199 65 E HA 0.631 4.986 4.350 0.008 0.000 0.269 65 E C -1.575 174.949 176.600 -0.127 0.000 0.899 65 E CA -0.692 55.648 56.400 -0.100 0.000 0.772 65 E CB 1.637 31.229 29.700 -0.180 0.000 1.155 65 E HN 0.546 nan 8.360 nan 0.000 0.408 66 A N 0.000 122.697 122.820 -0.205 0.000 2.254 66 A HA 0.000 4.325 4.320 0.008 0.000 0.244 66 A CA 0.000 51.947 52.037 -0.151 0.000 0.836 66 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486