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 1siz_1_A 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 0.000 177.206 177.584 -0.630 0.000 1.274 1 A CA 0.000 51.703 52.037 -0.557 0.000 0.836 1 A CB 0.000 18.872 19.000 -0.212 0.000 0.831 2 W N -0.256 121.009 121.300 -0.058 0.000 2.799 2 W HA 0.717 5.377 4.660 0.000 0.000 0.349 2 W C -0.258 176.260 176.519 -0.001 0.000 1.100 2 W CA -0.514 56.813 57.345 -0.029 0.000 1.174 2 W CB 2.142 31.600 29.460 -0.003 0.000 1.427 2 W HN 0.843 nan 8.180 nan 0.000 0.547 3 K N 0.935 121.495 120.400 0.267 0.000 2.507 3 K HA 0.551 4.871 4.320 0.000 0.000 0.251 3 K C -1.897 174.788 176.600 0.142 0.000 0.943 3 K CA -0.342 56.033 56.287 0.148 0.000 0.794 3 K CB 1.654 34.208 32.500 0.091 0.000 1.188 3 K HN 0.170 nan 8.250 nan 0.000 0.428 4 V N 3.286 123.254 119.914 0.089 0.000 2.547 4 V HA 0.705 4.825 4.120 0.000 0.000 0.299 4 V C -0.628 175.514 176.094 0.080 0.000 1.040 4 V CA -0.466 61.883 62.300 0.083 0.000 0.913 4 V CB 1.591 33.413 31.823 -0.001 0.000 0.992 4 V HN 0.979 nan 8.190 nan 0.000 0.449 5 S N 2.772 118.541 115.700 0.116 0.000 2.546 5 S HA 0.841 5.311 4.470 0.000 0.000 0.274 5 S C -1.283 173.394 174.600 0.127 0.000 1.121 5 S CA -0.747 57.515 58.200 0.103 0.000 0.887 5 S CB 1.978 65.223 63.200 0.076 0.000 1.094 5 S HN 0.427 nan 8.310 nan 0.000 0.474 6 V N 2.067 122.048 119.914 0.111 0.000 2.487 6 V HA 0.428 4.548 4.120 0.000 0.000 0.298 6 V C -0.602 175.527 176.094 0.058 0.000 1.028 6 V CA -0.704 61.652 62.300 0.094 0.000 0.860 6 V CB 1.702 33.591 31.823 0.111 0.000 0.991 6 V HN 1.041 nan 8.190 nan 0.000 0.427 7 D N 4.103 124.527 120.400 0.040 0.000 2.342 7 D HA 0.055 4.695 4.640 0.000 0.000 0.260 7 D C 0.992 177.305 176.300 0.022 0.000 1.278 7 D CA -0.087 53.930 54.000 0.029 0.000 0.910 7 D CB 1.348 42.160 40.800 0.021 0.000 1.079 7 D HN 0.457 nan 8.370 nan 0.000 0.496 8 Q N 2.439 122.253 119.800 0.024 0.000 2.508 8 Q HA -0.095 4.246 4.340 0.000 0.000 0.214 8 Q C 0.575 176.583 176.000 0.013 0.000 0.979 8 Q CA 0.865 56.679 55.803 0.019 0.000 0.911 8 Q CB 0.334 29.085 28.738 0.021 0.000 0.969 8 Q HN 0.628 nan 8.270 nan 0.000 0.504 9 D N -1.032 119.375 120.400 0.011 0.000 2.324 9 D HA 0.004 4.644 4.640 0.000 0.000 0.212 9 D C 1.345 177.647 176.300 0.004 0.000 0.984 9 D CA 0.767 54.772 54.000 0.007 0.000 0.885 9 D CB 0.318 41.122 40.800 0.008 0.000 0.996 9 D HN 0.157 nan 8.370 nan 0.000 0.505 10 T N 0.767 115.323 114.554 0.003 0.000 2.894 10 T HA -0.053 4.297 4.350 0.000 0.000 0.258 10 T C 1.399 176.095 174.700 -0.007 0.000 1.043 10 T CA 0.145 62.244 62.100 -0.002 0.000 1.141 10 T CB -0.241 68.626 68.868 -0.002 0.000 0.873 10 T HN 0.191 nan 8.240 nan 0.000 0.449 11 C N 3.604 122.900 119.300 -0.006 0.000 2.502 11 C HA 0.148 4.609 4.460 0.000 0.000 0.404 11 C C 1.558 176.541 174.990 -0.013 0.000 1.409 11 C CA -0.415 58.595 59.018 -0.013 0.000 1.648 11 C CB -1.281 26.455 27.740 -0.006 0.000 2.571 11 C HN 0.673 nan 8.230 nan 0.000 0.601 12 I N 3.344 123.903 120.570 -0.020 0.000 3.817 12 I HA 0.405 4.576 4.170 0.000 0.000 0.325 12 I C 1.163 177.269 176.117 -0.018 0.000 1.550 12 I CA 0.267 61.557 61.300 -0.017 0.000 1.100 12 I CB -0.574 37.416 38.000 -0.018 0.000 1.216 12 I HN 0.930 nan 8.210 nan 0.000 0.481 13 G N 2.041 110.829 108.800 -0.020 0.000 2.249 13 G HA2 -0.322 3.638 3.960 0.000 0.000 0.273 13 G HA3 -0.322 3.638 3.960 0.000 0.000 0.273 13 G C 0.647 175.532 174.900 -0.026 0.000 1.036 13 G CA 0.835 45.924 45.100 -0.019 0.000 0.824 13 G HN 0.678 nan 8.290 nan 0.000 0.504 14 D N 0.199 120.576 120.400 -0.038 0.000 2.178 14 D HA 0.052 4.692 4.640 0.000 0.000 0.202 14 D C 2.087 178.358 176.300 -0.047 0.000 0.974 14 D CA 1.531 55.505 54.000 -0.042 0.000 0.841 14 D CB -0.313 40.456 40.800 -0.052 0.000 0.953 14 D HN 1.597 nan 8.370 nan 0.000 0.478 15 A N -0.256 122.528 122.820 -0.059 0.000 2.899 15 A HA -0.265 4.056 4.320 0.000 0.000 0.257 15 A C 1.376 178.915 177.584 -0.075 0.000 1.335 15 A CA 1.009 53.010 52.037 -0.059 0.000 0.924 15 A CB -2.504 16.478 19.000 -0.029 0.000 1.105 15 A HN 0.414 nan 8.150 nan 0.000 0.765 16 I N 0.355 120.867 120.570 -0.097 0.000 2.676 16 I HA -0.161 4.009 4.170 0.000 0.000 0.259 16 I C 2.341 178.374 176.117 -0.140 0.000 1.194 16 I CA 1.943 63.185 61.300 -0.097 0.000 1.473 16 I CB -0.385 37.559 38.000 -0.093 0.000 1.096 16 I HN 0.912 nan 8.210 nan 0.000 0.443 17 C N 0.008 119.167 119.300 -0.237 0.000 2.476 17 C HA 0.142 4.602 4.460 0.000 0.000 0.278 17 C C 2.878 177.749 174.990 -0.198 0.000 1.274 17 C CA 0.382 59.141 59.018 -0.432 0.000 1.713 17 C CB -1.853 25.334 27.740 -0.920 0.000 2.039 17 C HN 0.477 nan 8.230 nan 0.000 0.484 18 A N 0.666 123.442 122.820 -0.074 0.000 2.067 18 A HA -0.039 4.281 4.320 0.000 0.000 0.219 18 A C 2.440 180.055 177.584 0.052 0.000 1.158 18 A CA 1.946 54.033 52.037 0.082 0.000 0.661 18 A CB -0.920 18.120 19.000 0.067 0.000 0.801 18 A HN 0.672 nan 8.150 nan 0.000 0.452 19 S N -0.414 115.287 115.700 0.001 0.000 2.345 19 S HA -0.024 4.446 4.470 0.000 0.000 0.219 19 S C 1.882 176.487 174.600 0.008 0.000 1.031 19 S CA 1.230 59.431 58.200 0.000 0.000 0.984 19 S CB -0.387 62.801 63.200 -0.020 0.000 0.874 19 S HN 0.508 nan 8.310 nan 0.000 0.451 20 L N -0.124 121.097 121.223 -0.003 0.000 2.109 20 L HA 0.154 4.494 4.340 0.000 0.000 0.207 20 L C 1.084 177.981 176.870 0.046 0.000 1.086 20 L CA 0.363 55.205 54.840 0.004 0.000 0.760 20 L CB -0.210 41.834 42.059 -0.025 0.000 0.910 20 L HN 0.371 nan 8.230 nan 0.000 0.437 21 c N 1.173 119.843 118.600 0.116 0.000 3.335 21 c HA 0.318 4.888 4.570 0.000 0.000 0.217 21 c C -1.094 173.123 174.090 0.211 0.000 1.330 21 c CA -1.148 55.291 56.329 0.184 0.000 1.470 21 c CB 0.291 43.004 42.510 0.338 0.000 1.806 21 c HN 0.130 nan 8.230 nan 0.000 0.468 22 P HA -0.054 nan 4.420 nan 0.000 0.226 22 P C 0.774 178.102 177.300 0.047 0.000 1.153 22 P CA 1.352 64.504 63.100 0.085 0.000 0.777 22 P CB 0.312 32.042 31.700 0.050 0.000 0.794 23 D N -0.390 120.022 120.400 0.020 0.000 2.289 23 D HA -0.019 4.621 4.640 0.000 0.000 0.207 23 D C 1.838 178.089 176.300 -0.081 0.000 0.966 23 D CA 0.814 54.803 54.000 -0.019 0.000 0.868 23 D CB 0.319 41.109 40.800 -0.016 0.000 0.943 23 D HN 0.139 nan 8.370 nan 0.000 0.514 24 V N -0.129 119.693 119.914 -0.153 0.000 3.085 24 V HA 0.093 4.213 4.120 0.000 0.000 0.245 24 V C 0.292 176.001 176.094 -0.642 0.000 1.114 24 V CA 0.593 62.622 62.300 -0.452 0.000 1.108 24 V CB 0.116 31.512 31.823 -0.711 0.000 0.798 24 V HN -0.075 nan 8.190 nan 0.000 0.471 25 F N 0.741 120.690 119.950 -0.002 0.000 2.546 25 F HA 0.687 5.214 4.527 0.000 0.000 0.320 25 F C 0.086 175.886 175.800 -0.001 0.000 1.076 25 F CA -0.960 57.039 58.000 -0.002 0.000 0.928 25 F CB 1.593 40.588 39.000 -0.008 0.000 1.189 25 F HN 0.113 nan 8.300 nan 0.000 0.465 26 E N 1.457 121.767 120.200 0.184 0.000 2.413 26 E HA 0.551 4.901 4.350 0.000 0.000 0.277 26 E C -1.644 175.008 176.600 0.087 0.000 0.958 26 E CA -1.216 55.246 56.400 0.103 0.000 0.779 26 E CB 1.866 31.601 29.700 0.058 0.000 1.278 26 E HN 0.293 nan 8.360 nan 0.000 0.456 27 M N 3.023 122.657 119.600 0.057 0.000 2.233 27 M HA 0.280 4.760 4.480 0.000 0.000 0.355 27 M C -0.264 176.056 176.300 0.034 0.000 1.191 27 M CA -0.580 54.745 55.300 0.041 0.000 1.101 27 M CB 0.296 32.912 32.600 0.027 0.000 1.592 27 M HN 0.687 nan 8.290 nan 0.000 0.461 28 N N 1.162 119.880 118.700 0.031 0.000 2.566 28 N HA 0.280 5.020 4.740 0.000 0.000 0.299 28 N C 0.094 175.615 175.510 0.018 0.000 1.277 28 N CA -0.602 52.463 53.050 0.025 0.000 0.965 28 N CB 0.475 38.978 38.487 0.026 0.000 1.142 28 N HN 0.404 nan 8.380 nan 0.000 0.596 29 D N -0.818 119.591 120.400 0.015 0.000 2.310 29 D HA -0.084 4.556 4.640 0.000 0.000 0.212 29 D C 0.264 176.571 176.300 0.010 0.000 0.965 29 D CA 1.084 55.091 54.000 0.012 0.000 0.879 29 D CB -0.010 40.796 40.800 0.010 0.000 0.921 29 D HN 0.587 nan 8.370 nan 0.000 0.510 30 E N -0.319 119.888 120.200 0.012 0.000 2.489 30 E HA 0.217 4.567 4.350 0.000 0.000 0.193 30 E C 1.229 177.834 176.600 0.009 0.000 1.057 30 E CA 0.219 56.625 56.400 0.010 0.000 0.866 30 E CB 0.132 29.839 29.700 0.011 0.000 0.916 30 E HN 0.201 nan 8.360 nan 0.000 0.500 31 G N 1.084 109.890 108.800 0.010 0.000 2.198 31 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 31 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 31 G C -0.031 174.873 174.900 0.008 0.000 1.042 31 G CA 0.542 45.647 45.100 0.008 0.000 0.791 31 G HN 0.227 nan 8.290 nan 0.000 0.502 32 K N -0.503 119.905 120.400 0.013 0.000 2.350 32 K HA 0.812 5.132 4.320 0.000 0.000 0.241 32 K C 0.647 177.263 176.600 0.028 0.000 0.994 32 K CA -0.398 55.898 56.287 0.014 0.000 0.839 32 K CB 1.816 34.325 32.500 0.015 0.000 1.244 32 K HN 0.487 nan 8.250 nan 0.000 0.443 33 A N 1.044 123.882 122.820 0.029 0.000 2.346 33 A HA 0.214 4.535 4.320 0.000 0.000 0.252 33 A C -0.546 177.100 177.584 0.103 0.000 1.089 33 A CA 0.246 52.324 52.037 0.068 0.000 0.797 33 A CB 0.516 19.539 19.000 0.038 0.000 1.047 33 A HN 0.675 nan 8.150 nan 0.000 0.494 34 Q N 0.194 120.089 119.800 0.159 0.000 2.443 34 Q HA 0.339 4.679 4.340 0.000 0.000 0.258 34 Q C -3.028 173.046 176.000 0.124 0.000 0.967 34 Q CA -1.657 54.220 55.803 0.123 0.000 0.951 34 Q CB 2.493 31.273 28.738 0.071 0.000 1.459 34 Q HN 0.557 nan 8.270 nan 0.000 0.415 35 P HA -0.011 nan 4.420 nan 0.000 0.265 35 P C -0.505 176.758 177.300 -0.061 0.000 1.193 35 P CA 0.198 63.266 63.100 -0.054 0.000 0.765 35 P CB 1.197 32.873 31.700 -0.041 0.000 0.823 36 K N 2.570 122.895 120.400 -0.125 0.000 2.116 36 K HA 0.015 4.335 4.320 0.000 0.000 0.203 36 K C 0.834 177.397 176.600 -0.062 0.000 1.052 36 K CA 0.828 57.071 56.287 -0.075 0.000 0.952 36 K CB 0.009 32.456 32.500 -0.089 0.000 0.729 36 K HN 0.486 nan 8.250 nan 0.000 0.446 37 V N -1.578 118.285 119.914 -0.085 0.000 3.046 37 V HA 0.442 4.563 4.120 0.000 0.000 0.316 37 V C -0.301 175.772 176.094 -0.035 0.000 1.104 37 V CA -0.750 61.520 62.300 -0.049 0.000 1.006 37 V CB 1.964 33.761 31.823 -0.043 0.000 1.058 37 V HN -0.051 nan 8.190 nan 0.000 0.440 38 E N 0.965 121.158 120.200 -0.012 0.000 2.481 38 E HA 0.447 4.798 4.350 0.000 0.000 0.198 38 E C -0.257 176.353 176.600 0.016 0.000 1.027 38 E CA 0.418 56.819 56.400 0.001 0.000 0.900 38 E CB 0.910 30.612 29.700 0.003 0.000 0.993 38 E HN 0.601 nan 8.360 nan 0.000 0.482 39 V N 0.896 120.822 119.914 0.021 0.000 2.969 39 V HA 0.406 4.527 4.120 0.000 0.000 0.304 39 V C -0.992 175.145 176.094 0.071 0.000 1.192 39 V CA -0.778 61.550 62.300 0.045 0.000 0.962 39 V CB 2.452 34.288 31.823 0.023 0.000 1.045 39 V HN -0.020 nan 8.190 nan 0.000 0.428 40 I N 2.339 122.997 120.570 0.147 0.000 2.466 40 I HA 0.505 4.675 4.170 0.000 0.000 0.289 40 I C 0.401 176.693 176.117 0.291 0.000 1.026 40 I CA -0.205 61.222 61.300 0.212 0.000 1.078 40 I CB 2.459 40.623 38.000 0.274 0.000 1.249 40 I HN 0.790 nan 8.210 nan 0.000 0.429 41 E N 2.606 122.935 120.200 0.216 0.000 2.414 41 E HA 0.039 4.390 4.350 0.000 0.000 0.208 41 E C 0.261 177.003 176.600 0.236 0.000 0.820 41 E CA -0.036 56.463 56.400 0.165 0.000 1.143 41 E CB 0.520 30.253 29.700 0.055 0.000 1.150 41 E HN 0.571 nan 8.360 nan 0.000 0.540 42 D N 1.174 121.691 120.400 0.196 0.000 2.425 42 D HA -0.073 4.567 4.640 0.000 0.000 0.247 42 D C 0.531 176.968 176.300 0.229 0.000 1.147 42 D CA 0.372 54.471 54.000 0.165 0.000 0.879 42 D CB 1.244 42.105 40.800 0.101 0.000 1.179 42 D HN 0.208 nan 8.370 nan 0.000 0.456 43 E N 2.359 122.683 120.200 0.207 0.000 2.274 43 E HA -0.134 4.216 4.350 0.000 0.000 0.194 43 E C 1.041 177.713 176.600 0.120 0.000 0.996 43 E CA 0.754 57.280 56.400 0.209 0.000 0.840 43 E CB 0.369 30.181 29.700 0.187 0.000 0.772 43 E HN 0.554 nan 8.360 nan 0.000 0.491 44 E N 0.061 120.308 120.200 0.077 0.000 2.122 44 E HA -0.079 4.271 4.350 0.000 0.000 0.190 44 E C 2.147 178.746 176.600 -0.003 0.000 0.977 44 E CA 0.397 56.812 56.400 0.026 0.000 0.820 44 E CB 0.110 29.825 29.700 0.024 0.000 0.770 44 E HN 0.286 nan 8.360 nan 0.000 0.462 45 L N 0.418 121.655 121.223 0.023 0.000 2.093 45 L HA -0.179 4.161 4.340 0.000 0.000 0.208 45 L C 2.552 179.395 176.870 -0.045 0.000 1.085 45 L CA 0.974 55.812 54.840 -0.002 0.000 0.755 45 L CB -0.364 41.709 42.059 0.023 0.000 0.904 45 L HN 0.211 nan 8.230 nan 0.000 0.435 46 Y N 1.175 121.366 120.300 -0.181 0.000 2.242 46 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 46 Y C 2.446 178.156 175.900 -0.316 0.000 1.137 46 Y CA 1.376 59.230 58.100 -0.411 0.000 1.181 46 Y CB -0.310 37.606 38.460 -0.907 0.000 0.989 46 Y HN 0.199 nan 8.280 nan 0.000 0.527 47 N N -0.065 118.403 118.700 -0.386 0.000 2.120 47 N HA -0.183 4.557 4.740 0.000 0.000 0.188 47 N C 2.127 177.467 175.510 -0.284 0.000 1.024 47 N CA 1.845 54.668 53.050 -0.379 0.000 0.852 47 N CB -0.931 37.460 38.487 -0.161 0.000 1.003 47 N HN 0.648 nan 8.380 nan 0.000 0.424 48 c N -0.102 118.400 118.600 -0.164 0.000 2.468 48 c HA 0.435 5.005 4.570 0.000 0.000 0.277 48 c C 2.639 176.705 174.090 -0.040 0.000 1.400 48 c CA 0.124 56.402 56.329 -0.085 0.000 1.770 48 c CB -0.973 41.525 42.510 -0.021 0.000 1.905 48 c HN 0.295 nan 8.230 nan 0.000 0.519 49 A N 1.306 124.080 122.820 -0.077 0.000 1.930 49 A HA -0.108 4.213 4.320 0.000 0.000 0.217 49 A C 2.410 179.967 177.584 -0.045 0.000 1.175 49 A CA 1.819 53.896 52.037 0.066 0.000 0.627 49 A CB -0.648 18.326 19.000 -0.043 0.000 0.815 49 A HN 0.696 nan 8.150 nan 0.000 0.443 50 K N -0.617 119.594 120.400 -0.316 0.000 2.217 50 K HA -0.124 4.197 4.320 0.000 0.000 0.202 50 K C 1.882 178.365 176.600 -0.194 0.000 1.051 50 K CA 1.313 57.404 56.287 -0.326 0.000 0.952 50 K CB -0.007 32.123 32.500 -0.616 0.000 0.736 50 K HN 0.445 nan 8.250 nan 0.000 0.453 51 E N 0.199 120.297 120.200 -0.170 0.000 2.107 51 E HA -0.076 4.274 4.350 0.000 0.000 0.191 51 E C 1.548 178.090 176.600 -0.098 0.000 0.982 51 E CA 1.214 57.544 56.400 -0.116 0.000 0.809 51 E CB -0.011 29.631 29.700 -0.096 0.000 0.756 51 E HN 0.371 nan 8.360 nan 0.000 0.459 52 A N 0.608 123.376 122.820 -0.087 0.000 1.872 52 A HA -0.120 4.201 4.320 0.000 0.000 0.214 52 A C 2.271 179.749 177.584 -0.175 0.000 1.187 52 A CA 1.521 53.460 52.037 -0.163 0.000 0.614 52 A CB -0.632 18.207 19.000 -0.269 0.000 0.826 52 A HN 0.446 nan 8.150 nan 0.000 0.442 53 M N -0.841 118.693 119.600 -0.111 0.000 2.144 53 M HA -0.216 4.265 4.480 0.000 0.000 0.260 53 M C 1.739 177.992 176.300 -0.078 0.000 1.067 53 M CA 2.287 57.540 55.300 -0.079 0.000 1.095 53 M CB -0.090 32.492 32.600 -0.030 0.000 1.365 53 M HN 0.392 nan 8.290 nan 0.000 0.406 54 E N -0.114 120.037 120.200 -0.081 0.000 2.285 54 E HA 0.029 4.379 4.350 0.000 0.000 0.194 54 E C 1.658 178.217 176.600 -0.069 0.000 0.997 54 E CA 1.247 57.607 56.400 -0.067 0.000 0.845 54 E CB 0.002 29.661 29.700 -0.068 0.000 0.782 54 E HN 0.613 nan 8.360 nan 0.000 0.491 55 A N -0.471 122.296 122.820 -0.088 0.000 2.044 55 A HA 0.043 4.363 4.320 0.000 0.000 0.213 55 A C 1.080 178.608 177.584 -0.092 0.000 1.169 55 A CA 0.037 52.023 52.037 -0.086 0.000 0.724 55 A CB -0.387 18.558 19.000 -0.093 0.000 0.840 55 A HN 0.351 nan 8.150 nan 0.000 0.463 56 C N 2.981 122.212 119.300 -0.115 0.000 2.517 56 C HA 0.175 4.635 4.460 0.000 0.000 0.403 56 C C -0.106 174.839 174.990 -0.073 0.000 1.467 56 C CA -0.601 58.351 59.018 -0.111 0.000 1.542 56 C CB 0.032 27.698 27.740 -0.125 0.000 2.482 56 C HN 0.503 nan 8.230 nan 0.000 0.610 57 P HA -0.069 nan 4.420 nan 0.000 0.226 57 P C 0.768 178.045 177.300 -0.037 0.000 1.153 57 P CA 1.735 64.807 63.100 -0.046 0.000 0.777 57 P CB -0.152 31.523 31.700 -0.042 0.000 0.794 58 V N -5.741 114.149 119.914 -0.040 0.000 3.380 58 V HA 0.322 4.442 4.120 0.000 0.000 0.307 58 V C 0.488 176.566 176.094 -0.026 0.000 1.434 58 V CA -0.069 62.214 62.300 -0.029 0.000 1.075 58 V CB -0.893 30.914 31.823 -0.026 0.000 0.954 58 V HN -0.032 nan 8.190 nan 0.000 0.444 59 S N 0.717 116.397 115.700 -0.033 0.000 3.682 59 S HA -0.241 4.229 4.470 0.000 0.000 0.354 59 S C 1.255 175.844 174.600 -0.018 0.000 1.034 59 S CA 0.921 59.106 58.200 -0.026 0.000 1.084 59 S CB -1.781 61.409 63.200 -0.016 0.000 0.903 59 S HN 1.586 nan 8.310 nan 0.000 0.470 60 A N -0.410 122.394 122.820 -0.027 0.000 2.208 60 A HA 0.396 4.716 4.320 0.000 0.000 0.209 60 A C 0.692 178.278 177.584 0.003 0.000 1.161 60 A CA 0.443 52.473 52.037 -0.012 0.000 0.782 60 A CB -0.025 18.964 19.000 -0.019 0.000 0.816 60 A HN 0.681 nan 8.150 nan 0.000 0.477 61 I N 1.408 121.973 120.570 -0.007 0.000 2.359 61 I HA 0.336 4.506 4.170 0.000 0.000 0.294 61 I C 0.122 176.269 176.117 0.049 0.000 0.987 61 I CA -0.245 61.073 61.300 0.031 0.000 1.225 61 I CB 1.892 39.888 38.000 -0.008 0.000 1.366 61 I HN 0.201 nan 8.210 nan 0.000 0.466 62 T N 4.060 118.663 114.554 0.081 0.000 2.906 62 T HA 0.764 5.114 4.350 0.000 0.000 0.295 62 T C -0.603 174.164 174.700 0.113 0.000 1.061 62 T CA -0.765 61.384 62.100 0.081 0.000 1.000 62 T CB 2.073 70.982 68.868 0.068 0.000 1.103 62 T HN 0.332 nan 8.240 nan 0.000 0.486 63 I N 1.307 121.951 120.570 0.124 0.000 2.478 63 I HA 0.419 4.589 4.170 0.000 0.000 0.287 63 I C -0.160 176.076 176.117 0.198 0.000 1.042 63 I CA -0.775 60.627 61.300 0.171 0.000 1.067 63 I CB 2.137 40.249 38.000 0.187 0.000 1.233 63 I HN 0.792 nan 8.210 nan 0.000 0.431 64 E N 6.643 126.964 120.200 0.202 0.000 2.204 64 E HA 0.347 4.697 4.350 0.000 0.000 0.276 64 E C -1.135 175.598 176.600 0.221 0.000 0.974 64 E CA -0.492 56.011 56.400 0.171 0.000 0.815 64 E CB 1.946 31.709 29.700 0.104 0.000 1.119 64 E HN 0.643 nan 8.360 nan 0.000 0.393 65 E N 2.794 123.078 120.200 0.140 0.000 2.210 65 E HA 0.604 4.954 4.350 0.000 0.000 0.266 65 E C -1.671 174.879 176.600 -0.083 0.000 0.883 65 E CA -0.706 55.690 56.400 -0.007 0.000 0.761 65 E CB 1.650 31.372 29.700 0.037 0.000 1.156 65 E HN 0.565 nan 8.360 nan 0.000 0.412 66 A N 0.000 122.715 122.820 -0.174 0.000 2.254 66 A HA 0.000 4.320 4.320 0.000 0.000 0.244 66 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 66 A CB 0.000 18.942 19.000 -0.098 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486