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 2z8q_1_B DATA FIRST_RESID 1 DATA SEQUENCE AWKVSVDQDT CIGCAICASL 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 0.000 177.286 177.584 -0.496 0.000 1.274 1 A CA 0.000 51.803 52.037 -0.391 0.000 0.836 1 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 2 W N 0.666 121.982 121.300 0.027 0.000 2.844 2 W HA 0.583 5.242 4.660 -0.001 0.000 0.340 2 W C -0.225 176.323 176.519 0.049 0.000 1.093 2 W CA -0.903 56.475 57.345 0.055 0.000 1.212 2 W CB 2.327 31.867 29.460 0.134 0.000 1.422 2 W HN 0.787 nan 8.180 nan 0.000 0.515 3 K N 1.525 122.084 120.400 0.264 0.000 2.201 3 K HA 0.478 4.797 4.320 -0.001 0.000 0.278 3 K C -1.170 175.534 176.600 0.175 0.000 1.027 3 K CA -0.227 56.160 56.287 0.167 0.000 0.909 3 K CB 1.106 33.671 32.500 0.108 0.000 1.062 3 K HN 0.222 nan 8.250 nan 0.000 0.465 4 V N 3.801 123.788 119.914 0.122 0.000 2.435 4 V HA 0.518 4.638 4.120 -0.001 0.000 0.290 4 V C -0.677 175.481 176.094 0.107 0.000 1.030 4 V CA -0.592 61.773 62.300 0.109 0.000 0.881 4 V CB 1.584 33.419 31.823 0.019 0.000 0.983 4 V HN 0.892 nan 8.190 nan 0.000 0.445 5 S N 3.040 118.823 115.700 0.138 0.000 2.549 5 S HA 0.742 5.211 4.470 -0.001 0.000 0.280 5 S C -0.820 173.866 174.600 0.144 0.000 1.109 5 S CA -0.655 57.617 58.200 0.121 0.000 0.905 5 S CB 2.194 65.445 63.200 0.085 0.000 1.081 5 S HN 0.409 nan 8.310 nan 0.000 0.477 6 V N 2.135 122.124 119.914 0.124 0.000 2.448 6 V HA 0.354 4.474 4.120 -0.001 0.000 0.295 6 V C -0.560 175.564 176.094 0.049 0.000 1.025 6 V CA -0.806 61.545 62.300 0.085 0.000 0.859 6 V CB 1.789 33.672 31.823 0.100 0.000 0.988 6 V HN 0.905 nan 8.190 nan 0.000 0.431 7 D N 4.191 124.607 120.400 0.027 0.000 2.344 7 D HA 0.085 4.724 4.640 -0.001 0.000 0.253 7 D C 1.164 177.471 176.300 0.011 0.000 1.255 7 D CA 0.029 54.040 54.000 0.019 0.000 0.894 7 D CB 1.311 42.117 40.800 0.011 0.000 1.067 7 D HN 0.436 nan 8.370 nan 0.000 0.492 8 Q N 2.658 122.467 119.800 0.016 0.000 2.135 8 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 8 Q C 0.798 176.801 176.000 0.005 0.000 0.981 8 Q CA 1.211 57.022 55.803 0.012 0.000 0.856 8 Q CB 0.092 28.839 28.738 0.015 0.000 0.902 8 Q HN 0.612 nan 8.270 nan 0.000 0.425 9 D N -0.751 119.652 120.400 0.005 0.000 2.269 9 D HA -0.043 4.597 4.640 -0.001 0.000 0.208 9 D C 1.396 177.695 176.300 -0.002 0.000 0.963 9 D CA 0.896 54.898 54.000 0.002 0.000 0.864 9 D CB 0.120 40.922 40.800 0.004 0.000 0.936 9 D HN 0.190 nan 8.370 nan 0.000 0.505 10 T N -0.336 114.215 114.554 -0.004 0.000 3.031 10 T HA -0.010 4.339 4.350 -0.001 0.000 0.254 10 T C 1.094 175.784 174.700 -0.017 0.000 1.060 10 T CA -0.089 62.005 62.100 -0.010 0.000 1.135 10 T CB 0.056 68.918 68.868 -0.010 0.000 0.896 10 T HN 0.201 nan 8.240 nan 0.000 0.472 11 C N 4.006 123.295 119.300 -0.018 0.000 2.523 11 C HA 0.157 4.616 4.460 -0.001 0.000 0.406 11 C C 1.838 176.814 174.990 -0.023 0.000 1.449 11 C CA -0.538 58.464 59.018 -0.026 0.000 1.588 11 C CB -1.432 26.295 27.740 -0.022 0.000 2.514 11 C HN 0.660 nan 8.230 nan 0.000 0.606 12 I N 3.741 124.294 120.570 -0.029 0.000 3.976 12 I HA 0.369 4.538 4.170 -0.001 0.000 0.337 12 I C 1.346 177.449 176.117 -0.023 0.000 1.359 12 I CA 0.451 61.737 61.300 -0.023 0.000 1.098 12 I CB -0.634 37.351 38.000 -0.024 0.000 1.027 12 I HN 0.883 nan 8.210 nan 0.000 0.394 13 G N 2.306 111.091 108.800 -0.026 0.000 2.160 13 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.251 13 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.251 13 G C 0.900 175.785 174.900 -0.024 0.000 1.008 13 G CA 0.413 45.500 45.100 -0.021 0.000 0.724 13 G HN 0.817 nan 8.290 nan 0.000 0.514 14 C N -1.782 117.498 119.300 -0.034 0.000 2.456 14 C HA 0.541 5.001 4.460 -0.001 0.000 0.279 14 C C 2.614 177.582 174.990 -0.035 0.000 1.427 14 C CA 1.166 60.164 59.018 -0.034 0.000 1.778 14 C CB -0.834 26.881 27.740 -0.042 0.000 1.842 14 C HN 2.480 nan 8.230 nan 0.000 0.531 15 A N 0.488 123.283 122.820 -0.041 0.000 2.979 15 A HA -0.250 4.069 4.320 -0.001 0.000 0.260 15 A C 1.113 178.670 177.584 -0.045 0.000 1.282 15 A CA 1.361 53.377 52.037 -0.035 0.000 0.971 15 A CB -2.443 16.548 19.000 -0.015 0.000 1.124 15 A HN 0.730 nan 8.150 nan 0.000 0.826 16 I N -0.089 120.442 120.570 -0.066 0.000 2.226 16 I HA -0.383 3.786 4.170 -0.001 0.000 0.245 16 I C 2.732 178.794 176.117 -0.092 0.000 1.100 16 I CA 2.001 63.259 61.300 -0.071 0.000 1.374 16 I CB -0.500 37.452 38.000 -0.079 0.000 1.057 16 I HN 0.921 nan 8.210 nan 0.000 0.413 17 C N 0.424 119.625 119.300 -0.164 0.000 2.440 17 C HA 0.042 4.502 4.460 -0.001 0.000 0.278 17 C C 2.995 177.964 174.990 -0.034 0.000 1.295 17 C CA 0.220 59.081 59.018 -0.262 0.000 1.738 17 C CB -1.491 25.822 27.740 -0.712 0.000 1.987 17 C HN 0.468 nan 8.230 nan 0.000 0.492 18 A N 1.298 124.127 122.820 0.014 0.000 2.015 18 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 18 A C 2.356 179.972 177.584 0.054 0.000 1.163 18 A CA 2.007 54.099 52.037 0.092 0.000 0.646 18 A CB -0.798 18.241 19.000 0.066 0.000 0.806 18 A HN 0.642 nan 8.150 nan 0.000 0.448 19 S N -0.220 115.490 115.700 0.017 0.000 2.371 19 S HA 0.022 4.491 4.470 -0.001 0.000 0.224 19 S C 1.807 176.414 174.600 0.012 0.000 1.029 19 S CA 1.155 59.360 58.200 0.009 0.000 0.978 19 S CB -0.317 62.878 63.200 -0.007 0.000 0.833 19 S HN 0.513 nan 8.310 nan 0.000 0.466 20 L N -0.258 120.970 121.223 0.009 0.000 2.068 20 L HA 0.084 4.423 4.340 -0.001 0.000 0.204 20 L C 1.249 178.142 176.870 0.039 0.000 1.076 20 L CA 0.631 55.476 54.840 0.009 0.000 0.753 20 L CB -0.049 42.001 42.059 -0.015 0.000 0.910 20 L HN 0.343 nan 8.230 nan 0.000 0.439 21 c N 1.466 120.125 118.600 0.099 0.000 3.335 21 c HA 0.351 4.921 4.570 -0.001 0.000 0.217 21 c C -1.208 172.961 174.090 0.132 0.000 1.330 21 c CA -1.491 54.910 56.329 0.119 0.000 1.470 21 c CB -0.042 42.566 42.510 0.164 0.000 1.806 21 c HN 0.125 nan 8.230 nan 0.000 0.468 22 P HA -0.064 nan 4.420 nan 0.000 0.228 22 P C 0.897 178.202 177.300 0.008 0.000 1.151 22 P CA 1.303 64.436 63.100 0.055 0.000 0.770 22 P CB 0.239 31.960 31.700 0.034 0.000 0.786 23 D N -0.501 119.891 120.400 -0.013 0.000 2.269 23 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 23 D C 1.786 178.019 176.300 -0.112 0.000 0.963 23 D CA 0.944 54.916 54.000 -0.047 0.000 0.864 23 D CB 0.278 41.054 40.800 -0.039 0.000 0.936 23 D HN 0.134 nan 8.370 nan 0.000 0.505 24 V N -0.623 119.177 119.914 -0.191 0.000 3.307 24 V HA 0.119 4.238 4.120 -0.001 0.000 0.244 24 V C 0.097 175.798 176.094 -0.656 0.000 1.196 24 V CA 0.327 62.340 62.300 -0.478 0.000 1.132 24 V CB 0.450 31.846 31.823 -0.713 0.000 0.875 24 V HN -0.109 nan 8.190 nan 0.000 0.468 25 F N 1.276 121.215 119.950 -0.019 0.000 2.508 25 F HA 0.661 5.187 4.527 -0.001 0.000 0.325 25 F C 0.152 175.944 175.800 -0.013 0.000 1.090 25 F CA -1.051 56.939 58.000 -0.017 0.000 0.945 25 F CB 1.490 40.475 39.000 -0.024 0.000 1.156 25 F HN 0.138 nan 8.300 nan 0.000 0.463 26 E N 2.125 122.430 120.200 0.175 0.000 2.383 26 E HA 0.590 4.940 4.350 -0.001 0.000 0.275 26 E C -1.522 175.128 176.600 0.083 0.000 0.918 26 E CA -1.217 55.240 56.400 0.096 0.000 0.764 26 E CB 2.048 31.778 29.700 0.050 0.000 1.252 26 E HN 0.270 nan 8.360 nan 0.000 0.449 27 M N 3.071 122.703 119.600 0.053 0.000 2.233 27 M HA 0.267 4.746 4.480 -0.001 0.000 0.355 27 M C -0.206 176.111 176.300 0.030 0.000 1.191 27 M CA -0.705 54.617 55.300 0.037 0.000 1.101 27 M CB 0.322 32.935 32.600 0.023 0.000 1.592 27 M HN 0.692 nan 8.290 nan 0.000 0.461 28 N N 0.996 119.712 118.700 0.027 0.000 2.538 28 N HA 0.225 4.965 4.740 -0.001 0.000 0.292 28 N C 0.025 175.544 175.510 0.015 0.000 1.262 28 N CA -0.480 52.583 53.050 0.021 0.000 0.976 28 N CB 0.397 38.898 38.487 0.022 0.000 1.161 28 N HN 0.364 nan 8.380 nan 0.000 0.598 29 D N -0.979 119.429 120.400 0.012 0.000 2.309 29 D HA -0.081 4.558 4.640 -0.001 0.000 0.212 29 D C 0.431 176.735 176.300 0.008 0.000 0.968 29 D CA 1.093 55.099 54.000 0.009 0.000 0.882 29 D CB -0.072 40.733 40.800 0.008 0.000 0.918 29 D HN 0.654 nan 8.370 nan 0.000 0.503 30 E N -0.883 119.322 120.200 0.009 0.000 2.479 30 E HA 0.277 4.626 4.350 -0.001 0.000 0.193 30 E C 1.306 177.909 176.600 0.005 0.000 1.049 30 E CA 0.404 56.808 56.400 0.007 0.000 0.870 30 E CB 0.351 30.055 29.700 0.008 0.000 0.944 30 E HN 0.162 nan 8.360 nan 0.000 0.492 31 G N 1.229 110.033 108.800 0.006 0.000 2.147 31 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.244 31 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.244 31 G C -0.026 174.875 174.900 0.003 0.000 1.005 31 G CA 0.230 45.332 45.100 0.004 0.000 0.713 31 G HN 0.172 nan 8.290 nan 0.000 0.515 32 K N -0.206 120.199 120.400 0.008 0.000 2.221 32 K HA 0.775 5.095 4.320 -0.001 0.000 0.243 32 K C 0.433 177.044 176.600 0.019 0.000 0.968 32 K CA -0.240 56.052 56.287 0.007 0.000 0.846 32 K CB 1.985 34.490 32.500 0.009 0.000 1.141 32 K HN 0.454 nan 8.250 nan 0.000 0.434 33 A N 1.769 124.600 122.820 0.018 0.000 2.340 33 A HA 0.246 4.565 4.320 -0.001 0.000 0.268 33 A C -0.495 177.142 177.584 0.090 0.000 1.100 33 A CA -0.192 51.876 52.037 0.052 0.000 0.803 33 A CB 0.349 19.355 19.000 0.010 0.000 1.043 33 A HN 0.751 nan 8.150 nan 0.000 0.488 34 Q N 0.554 120.437 119.800 0.138 0.000 2.418 34 Q HA 0.594 4.933 4.340 -0.001 0.000 0.282 34 Q C -3.100 172.999 176.000 0.165 0.000 1.044 34 Q CA -2.211 53.674 55.803 0.137 0.000 0.813 34 Q CB 1.763 30.545 28.738 0.073 0.000 1.428 34 Q HN 0.353 nan 8.270 nan 0.000 0.402 35 P HA 0.105 nan 4.420 nan 0.000 0.271 35 P C -0.367 176.896 177.300 -0.061 0.000 1.220 35 P CA -0.049 63.020 63.100 -0.051 0.000 0.768 35 P CB 0.814 32.483 31.700 -0.051 0.000 0.848 36 K N 1.670 122.000 120.400 -0.118 0.000 2.186 36 K HA 0.044 4.363 4.320 -0.001 0.000 0.202 36 K C 0.512 177.064 176.600 -0.080 0.000 1.052 36 K CA 0.837 57.079 56.287 -0.075 0.000 0.965 36 K CB 0.171 32.625 32.500 -0.075 0.000 0.746 36 K HN 0.400 nan 8.250 nan 0.000 0.457 37 V N 0.568 120.404 119.914 -0.129 0.000 2.350 37 V HA 0.216 4.336 4.120 -0.001 0.000 0.285 37 V C 0.160 176.205 176.094 -0.082 0.000 1.014 37 V CA -0.732 61.513 62.300 -0.091 0.000 0.831 37 V CB 1.601 33.368 31.823 -0.093 0.000 1.000 37 V HN 0.112 nan 8.190 nan 0.000 0.433 38 E N 4.722 124.903 120.200 -0.032 0.000 2.106 38 E HA 0.031 4.380 4.350 -0.001 0.000 0.192 38 E C 0.543 177.159 176.600 0.026 0.000 0.984 38 E CA 0.891 57.290 56.400 -0.002 0.000 0.806 38 E CB -0.245 29.461 29.700 0.010 0.000 0.750 38 E HN 0.556 nan 8.360 nan 0.000 0.458 39 V N 1.669 121.602 119.914 0.032 0.000 2.487 39 V HA 0.335 4.454 4.120 -0.001 0.000 0.298 39 V C -0.430 175.720 176.094 0.093 0.000 1.028 39 V CA -0.660 61.683 62.300 0.072 0.000 0.860 39 V CB 1.677 33.531 31.823 0.051 0.000 0.991 39 V HN 0.140 nan 8.190 nan 0.000 0.427 40 I N 4.010 124.690 120.570 0.184 0.000 2.359 40 I HA 0.382 4.551 4.170 -0.001 0.000 0.294 40 I C 0.992 177.317 176.117 0.346 0.000 0.987 40 I CA -0.354 61.089 61.300 0.238 0.000 1.225 40 I CB 1.906 40.067 38.000 0.268 0.000 1.366 40 I HN 0.628 nan 8.210 nan 0.000 0.466 41 E N 3.239 123.585 120.200 0.242 0.000 2.075 41 E HA 0.067 4.416 4.350 -0.001 0.000 0.190 41 E C -0.175 176.602 176.600 0.296 0.000 0.969 41 E CA 0.922 57.432 56.400 0.184 0.000 0.815 41 E CB 0.312 30.067 29.700 0.091 0.000 0.776 41 E HN 0.571 nan 8.360 nan 0.000 0.457 42 D N -0.398 120.201 120.400 0.332 0.000 2.553 42 D HA 0.151 4.791 4.640 -0.001 0.000 0.249 42 D C 0.897 177.396 176.300 0.331 0.000 1.062 42 D CA -0.398 53.794 54.000 0.320 0.000 1.085 42 D CB 1.093 41.988 40.800 0.158 0.000 1.350 42 D HN -0.259 nan 8.370 nan 0.000 0.575 43 E N 0.414 120.760 120.200 0.242 0.000 2.110 43 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 43 E C 1.497 178.161 176.600 0.108 0.000 0.988 43 E CA 1.324 57.822 56.400 0.162 0.000 0.804 43 E CB -0.006 29.775 29.700 0.135 0.000 0.745 43 E HN 0.389 nan 8.360 nan 0.000 0.458 44 E N 0.640 120.890 120.200 0.084 0.000 2.023 44 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 44 E C 2.063 178.675 176.600 0.020 0.000 1.003 44 E CA 0.790 57.218 56.400 0.046 0.000 0.809 44 E CB -0.311 29.412 29.700 0.038 0.000 0.755 44 E HN 0.145 nan 8.360 nan 0.000 0.449 45 L N -0.142 121.098 121.223 0.028 0.000 2.093 45 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 45 L C 2.320 179.150 176.870 -0.068 0.000 1.085 45 L CA 1.194 56.028 54.840 -0.010 0.000 0.755 45 L CB -0.232 41.837 42.059 0.016 0.000 0.904 45 L HN 0.277 nan 8.230 nan 0.000 0.435 46 Y N 1.305 121.468 120.300 -0.228 0.000 2.097 46 Y HA -0.336 4.214 4.550 -0.001 0.000 0.282 46 Y C 2.449 178.169 175.900 -0.299 0.000 1.152 46 Y CA 2.118 59.941 58.100 -0.463 0.000 1.136 46 Y CB -0.296 37.580 38.460 -0.973 0.000 0.975 46 Y HN 0.265 nan 8.280 nan 0.000 0.498 47 N N -0.303 118.288 118.700 -0.182 0.000 2.149 47 N HA -0.245 4.494 4.740 -0.001 0.000 0.188 47 N C 2.166 177.566 175.510 -0.184 0.000 1.019 47 N CA 1.472 54.411 53.050 -0.184 0.000 0.857 47 N CB -1.224 37.243 38.487 -0.032 0.000 0.997 47 N HN 0.526 nan 8.380 nan 0.000 0.426 48 c N 0.951 119.476 118.600 -0.126 0.000 2.413 48 c HA 0.008 4.577 4.570 -0.001 0.000 0.276 48 c C 2.769 176.814 174.090 -0.075 0.000 1.236 48 c CA 1.336 57.618 56.329 -0.078 0.000 1.735 48 c CB -1.186 41.294 42.510 -0.050 0.000 2.031 48 c HN 0.485 nan 8.230 nan 0.000 0.474 49 A N 1.164 123.902 122.820 -0.136 0.000 1.929 49 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 49 A C 2.163 179.691 177.584 -0.093 0.000 1.176 49 A CA 1.744 53.771 52.037 -0.017 0.000 0.628 49 A CB -0.685 18.243 19.000 -0.121 0.000 0.816 49 A HN 0.865 nan 8.150 nan 0.000 0.444 50 K N 0.087 120.254 120.400 -0.388 0.000 2.097 50 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 50 K C 1.818 178.293 176.600 -0.208 0.000 1.049 50 K CA 1.599 57.645 56.287 -0.402 0.000 0.933 50 K CB -0.342 31.746 32.500 -0.687 0.000 0.717 50 K HN 0.532 nan 8.250 nan 0.000 0.442 51 E N 0.918 121.021 120.200 -0.161 0.000 2.077 51 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 51 E C 1.990 178.535 176.600 -0.091 0.000 0.989 51 E CA 1.161 57.500 56.400 -0.101 0.000 0.800 51 E CB -0.154 29.502 29.700 -0.073 0.000 0.746 51 E HN 0.489 nan 8.360 nan 0.000 0.452 52 A N 1.445 124.219 122.820 -0.077 0.000 1.902 52 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 52 A C 2.236 179.693 177.584 -0.212 0.000 1.181 52 A CA 1.625 53.578 52.037 -0.140 0.000 0.623 52 A CB -0.640 18.283 19.000 -0.128 0.000 0.818 52 A HN 0.485 nan 8.150 nan 0.000 0.443 53 M N -0.318 119.181 119.600 -0.169 0.000 2.108 53 M HA -0.210 4.269 4.480 -0.001 0.000 0.261 53 M C 1.747 177.975 176.300 -0.120 0.000 1.066 53 M CA 2.259 57.467 55.300 -0.153 0.000 1.107 53 M CB -0.278 32.265 32.600 -0.095 0.000 1.356 53 M HN 0.531 nan 8.290 nan 0.000 0.406 54 E N 0.083 120.220 120.200 -0.105 0.000 2.208 54 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 54 E C 1.878 178.432 176.600 -0.077 0.000 0.988 54 E CA 1.008 57.361 56.400 -0.078 0.000 0.828 54 E CB -0.118 29.541 29.700 -0.068 0.000 0.763 54 E HN 0.670 nan 8.360 nan 0.000 0.478 55 A N 0.781 123.546 122.820 -0.092 0.000 2.067 55 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 55 A C 1.268 178.798 177.584 -0.091 0.000 1.156 55 A CA -0.064 51.923 52.037 -0.083 0.000 0.683 55 A CB -0.378 18.571 19.000 -0.084 0.000 0.808 55 A HN 0.391 nan 8.150 nan 0.000 0.455 56 C N 1.736 120.966 119.300 -0.117 0.000 2.592 56 C HA 0.257 4.716 4.460 -0.001 0.000 0.408 56 C C -0.603 174.338 174.990 -0.081 0.000 1.436 56 C CA -1.068 57.878 59.018 -0.120 0.000 1.595 56 C CB -0.050 27.601 27.740 -0.149 0.000 2.487 56 C HN 0.434 nan 8.230 nan 0.000 0.610 57 P HA -0.098 nan 4.420 nan 0.000 0.219 57 P C 0.880 178.154 177.300 -0.043 0.000 1.146 57 P CA 1.710 64.780 63.100 -0.050 0.000 0.808 57 P CB -0.111 31.562 31.700 -0.045 0.000 0.779 58 V N -6.781 113.104 119.914 -0.048 0.000 3.253 58 V HA 0.351 4.470 4.120 -0.001 0.000 0.320 58 V C 0.365 176.436 176.094 -0.039 0.000 1.442 58 V CA -0.301 61.976 62.300 -0.038 0.000 1.097 58 V CB -0.790 31.013 31.823 -0.034 0.000 1.008 58 V HN -0.036 nan 8.190 nan 0.000 0.463 59 S N 0.883 116.553 115.700 -0.048 0.000 3.631 59 S HA -0.235 4.234 4.470 -0.001 0.000 0.366 59 S C 1.291 175.868 174.600 -0.038 0.000 0.993 59 S CA 0.901 59.075 58.200 -0.044 0.000 1.167 59 S CB -1.430 61.754 63.200 -0.027 0.000 0.909 59 S HN 1.528 nan 8.310 nan 0.000 0.478 60 A N -0.389 122.399 122.820 -0.054 0.000 2.178 60 A HA 0.414 4.733 4.320 -0.001 0.000 0.211 60 A C 0.658 178.222 177.584 -0.034 0.000 1.157 60 A CA 0.366 52.378 52.037 -0.041 0.000 0.780 60 A CB 0.121 19.091 19.000 -0.050 0.000 0.828 60 A HN 0.652 nan 8.150 nan 0.000 0.476 61 I N 1.407 121.944 120.570 -0.056 0.000 2.359 61 I HA 0.293 4.463 4.170 -0.001 0.000 0.294 61 I C 0.050 176.181 176.117 0.022 0.000 0.987 61 I CA -0.298 60.986 61.300 -0.027 0.000 1.225 61 I CB 1.998 39.921 38.000 -0.128 0.000 1.366 61 I HN 0.189 nan 8.210 nan 0.000 0.466 62 T N 4.386 118.983 114.554 0.072 0.000 2.841 62 T HA 0.734 5.083 4.350 -0.001 0.000 0.283 62 T C -0.556 174.217 174.700 0.122 0.000 1.000 62 T CA -0.640 61.510 62.100 0.083 0.000 0.977 62 T CB 1.496 70.410 68.868 0.077 0.000 0.979 62 T HN 0.347 nan 8.240 nan 0.000 0.446 63 I N 3.243 123.890 120.570 0.128 0.000 2.466 63 I HA 0.296 4.465 4.170 -0.001 0.000 0.279 63 I C -0.065 176.218 176.117 0.277 0.000 1.033 63 I CA -0.728 60.681 61.300 0.182 0.000 1.123 63 I CB 1.252 39.308 38.000 0.093 0.000 1.237 63 I HN 0.774 nan 8.210 nan 0.000 0.460 64 E N 5.413 125.786 120.200 0.289 0.000 2.145 64 E HA 0.311 4.660 4.350 -0.001 0.000 0.270 64 E C -0.610 176.178 176.600 0.312 0.000 0.906 64 E CA -0.816 55.743 56.400 0.265 0.000 0.761 64 E CB 2.043 31.834 29.700 0.151 0.000 1.116 64 E HN 0.449 nan 8.360 nan 0.000 0.408 65 E N 2.590 122.969 120.200 0.299 0.000 2.271 65 E HA 0.212 4.561 4.350 -0.001 0.000 0.255 65 E C -0.965 175.573 176.600 -0.103 0.000 1.177 65 E CA 0.134 56.496 56.400 -0.064 0.000 0.946 65 E CB 0.011 29.631 29.700 -0.134 0.000 1.009 65 E HN 0.617 nan 8.360 nan 0.000 0.451 66 A N 0.000 122.749 122.820 -0.119 0.000 2.254 66 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 66 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 66 A CB 0.000 19.002 19.000 0.003 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486