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 1s72_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.190 176.300 -0.183 0.000 0.000 10 R CA 0.000 56.045 56.100 -0.092 0.000 0.000 10 R CB 0.000 30.273 30.300 -0.045 0.000 0.000 11 S N 0.152 115.765 115.700 -0.145 0.000 2.720 11 S HA 0.078 4.548 4.470 -0.000 0.000 0.222 11 S C 1.307 175.826 174.600 -0.136 0.000 0.958 11 S CA 0.390 58.461 58.200 -0.215 0.000 0.943 11 S CB 0.008 63.268 63.200 0.099 0.000 0.779 11 S HN 0.597 nan 8.310 nan 0.000 0.526 12 G N 2.757 111.487 108.800 -0.115 0.000 2.471 12 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 12 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 12 G C 1.459 176.321 174.900 -0.064 0.000 1.125 12 G CA 0.201 45.269 45.100 -0.052 0.000 0.775 12 G HN 0.655 nan 8.290 nan 0.000 0.548 13 R N -0.555 119.838 120.500 -0.178 0.000 2.237 13 R HA 0.125 4.465 4.340 -0.000 0.000 0.219 13 R C 1.592 177.905 176.300 0.021 0.000 1.080 13 R CA 0.762 56.779 56.100 -0.137 0.000 0.995 13 R CB -0.615 29.543 30.300 -0.237 0.000 0.875 13 R HN 0.409 nan 8.270 nan 0.000 0.462 14 F N 1.742 121.734 119.950 0.070 0.000 2.811 14 F HA 0.192 4.719 4.527 0.000 0.000 0.301 14 F C 1.807 177.580 175.800 -0.046 0.000 1.151 14 F CA -0.105 57.947 58.000 0.088 0.000 1.412 14 F CB 0.157 39.286 39.000 0.214 0.000 1.113 14 F HN 0.356 nan 8.300 nan 0.000 0.579 15 G N 1.472 110.351 108.800 0.131 0.000 2.594 15 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.297 15 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.297 15 G C 0.843 175.748 174.900 0.008 0.000 1.273 15 G CA 0.107 45.230 45.100 0.038 0.000 0.974 15 G HN 0.450 nan 8.290 nan 0.000 0.552 16 A N 0.208 123.001 122.820 -0.044 0.000 2.327 16 A HA 0.490 4.810 4.320 -0.000 0.000 0.228 16 A C 1.319 178.822 177.584 -0.135 0.000 1.275 16 A CA 0.888 52.889 52.037 -0.060 0.000 0.875 16 A CB -0.170 18.801 19.000 -0.049 0.000 0.925 16 A HN 0.564 nan 8.150 nan 0.000 0.493 17 R N -2.250 118.091 120.500 -0.266 0.000 2.596 17 R HA 0.538 4.878 4.340 -0.000 0.000 0.267 17 R C -0.115 175.854 176.300 -0.552 0.000 1.026 17 R CA -0.470 55.282 56.100 -0.582 0.000 1.087 17 R CB 0.315 29.929 30.300 -1.143 0.000 1.132 17 R HN 0.444 nan 8.270 nan 0.000 0.531 18 Y N -1.102 119.141 120.300 -0.096 0.000 4.167 18 Y HA -0.332 4.218 4.550 -0.000 0.000 0.343 18 Y C 0.883 176.737 175.900 -0.077 0.000 1.160 18 Y CA 0.645 58.667 58.100 -0.131 0.000 1.963 18 Y CB -1.618 36.679 38.460 -0.272 0.000 0.922 18 Y HN 1.055 nan 8.280 nan 0.000 0.443 19 G N -0.084 108.754 108.800 0.063 0.000 2.707 19 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 19 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 19 G C 0.105 175.041 174.900 0.061 0.000 1.315 19 G CA -0.146 44.981 45.100 0.046 0.000 0.832 19 G HN 0.282 nan 8.290 nan 0.000 0.573 20 R N -0.152 120.374 120.500 0.043 0.000 2.113 20 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 20 R C 2.797 179.125 176.300 0.047 0.000 1.129 20 R CA 2.309 58.436 56.100 0.045 0.000 0.915 20 R CB -0.869 29.449 30.300 0.030 0.000 0.837 20 R HN 0.491 nan 8.270 nan 0.000 0.430 21 V N 0.923 120.856 119.914 0.033 0.000 2.233 21 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 21 V C 2.399 178.509 176.094 0.027 0.000 1.063 21 V CA 2.300 64.614 62.300 0.024 0.000 1.032 21 V CB -0.705 31.126 31.823 0.013 0.000 0.645 21 V HN 0.360 nan 8.190 nan 0.000 0.446 22 S N 0.079 115.793 115.700 0.024 0.000 2.359 22 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 22 S C 1.977 176.615 174.600 0.064 0.000 1.039 22 S CA 2.223 60.427 58.200 0.007 0.000 1.042 22 S CB -0.398 62.779 63.200 -0.039 0.000 0.915 22 S HN 0.780 nan 8.310 nan 0.000 0.439 23 R N 1.072 121.651 120.500 0.132 0.000 2.240 23 R HA 0.183 4.523 4.340 -0.000 0.000 0.203 23 R C 2.208 178.596 176.300 0.147 0.000 1.011 23 R CA 0.669 56.915 56.100 0.244 0.000 1.007 23 R CB -0.238 30.290 30.300 0.381 0.000 0.911 23 R HN 0.252 nan 8.270 nan 0.000 0.468 24 R N 1.602 122.156 120.500 0.089 0.000 2.073 24 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 24 R C 1.936 178.261 176.300 0.041 0.000 1.120 24 R CA 1.162 57.296 56.100 0.057 0.000 0.967 24 R CB 0.045 30.369 30.300 0.040 0.000 0.862 24 R HN 0.210 nan 8.270 nan 0.000 0.436 25 R N -0.213 120.306 120.500 0.033 0.000 2.115 25 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 25 R C 2.212 178.509 176.300 -0.005 0.000 1.100 25 R CA 0.981 57.085 56.100 0.006 0.000 0.980 25 R CB -0.032 30.263 30.300 -0.009 0.000 0.875 25 R HN 0.096 nan 8.270 nan 0.000 0.445 26 V N 1.036 120.971 119.914 0.034 0.000 2.358 26 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 26 V C 2.413 178.515 176.094 0.014 0.000 1.047 26 V CA 1.978 64.301 62.300 0.038 0.000 1.035 26 V CB -0.522 31.420 31.823 0.197 0.000 0.658 26 V HN 0.371 nan 8.190 nan 0.000 0.452 27 A N -0.451 122.388 122.820 0.031 0.000 1.873 27 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 27 A C 2.173 179.763 177.584 0.010 0.000 1.186 27 A CA 1.840 53.883 52.037 0.011 0.000 0.616 27 A CB -0.478 18.534 19.000 0.020 0.000 0.823 27 A HN 0.588 nan 8.150 nan 0.000 0.442 28 E N -0.312 119.895 120.200 0.013 0.000 2.051 28 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 28 E C 1.934 178.544 176.600 0.016 0.000 0.991 28 E CA 1.371 57.780 56.400 0.015 0.000 0.799 28 E CB -0.283 29.425 29.700 0.013 0.000 0.748 28 E HN 0.684 nan 8.360 nan 0.000 0.449 29 I N 1.145 121.707 120.570 -0.013 0.000 2.142 29 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 29 I C 2.207 178.338 176.117 0.024 0.000 1.078 29 I CA 1.327 62.609 61.300 -0.029 0.000 1.343 29 I CB -0.294 37.596 38.000 -0.183 0.000 1.046 29 I HN 0.111 nan 8.210 nan 0.000 0.405 30 E N 0.073 120.276 120.200 0.005 0.000 2.204 30 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 30 E C 2.226 178.870 176.600 0.074 0.000 0.989 30 E CA 1.204 57.634 56.400 0.050 0.000 0.824 30 E CB -0.107 29.601 29.700 0.013 0.000 0.756 30 E HN 0.329 nan 8.360 nan 0.000 0.477 31 S N 0.999 116.729 115.700 0.051 0.000 2.348 31 S HA -0.241 4.229 4.470 -0.000 0.000 0.221 31 S C 2.028 176.676 174.600 0.080 0.000 1.033 31 S CA 1.481 59.711 58.200 0.049 0.000 1.010 31 S CB -0.086 63.133 63.200 0.031 0.000 0.891 31 S HN 0.286 nan 8.310 nan 0.000 0.442 32 E N -0.095 120.167 120.200 0.102 0.000 2.150 32 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 32 E C 2.120 178.885 176.600 0.275 0.000 0.985 32 E CA 0.913 57.403 56.400 0.150 0.000 0.814 32 E CB -0.202 29.578 29.700 0.134 0.000 0.752 32 E HN 0.582 nan 8.360 nan 0.000 0.466 33 M N 0.591 120.363 119.600 0.287 0.000 2.175 33 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 33 M C 0.983 177.571 176.300 0.480 0.000 1.063 33 M CA 1.278 56.843 55.300 0.442 0.000 1.119 33 M CB 0.089 32.906 32.600 0.362 0.000 1.377 33 M HN 0.026 nan 8.290 nan 0.000 0.415 34 N N 0.806 119.656 118.700 0.251 0.000 2.412 34 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 34 N C -0.291 175.239 175.510 0.034 0.000 1.101 34 N CA 0.306 53.448 53.050 0.153 0.000 0.881 34 N CB -0.062 38.475 38.487 0.083 0.000 0.969 34 N HN 0.529 nan 8.380 nan 0.000 0.459 35 E N 0.958 121.126 120.200 -0.055 0.000 2.409 35 E HA 0.018 4.368 4.350 -0.000 0.000 0.257 35 E C -0.434 175.837 176.600 -0.548 0.000 1.150 35 E CA -0.106 56.148 56.400 -0.243 0.000 0.942 35 E CB 0.622 30.196 29.700 -0.210 0.000 0.979 35 E HN 0.083 nan 8.360 nan 0.000 0.447 36 D N 1.412 121.608 120.400 -0.340 0.000 2.424 36 D HA 0.076 4.716 4.640 -0.000 0.000 0.244 36 D C -0.353 175.707 176.300 -0.401 0.000 1.134 36 D CA 0.600 54.443 54.000 -0.263 0.000 0.881 36 D CB 0.480 41.216 40.800 -0.107 0.000 1.191 36 D HN 0.281 nan 8.370 nan 0.000 0.445 37 H N -0.051 119.054 119.070 0.058 0.000 2.538 37 H HA 0.460 5.016 4.556 0.000 0.000 0.353 37 H C -0.410 174.949 175.328 0.052 0.000 1.109 37 H CA -0.829 55.239 56.048 0.032 0.000 1.192 37 H CB 1.721 31.488 29.762 0.007 0.000 1.555 37 H HN 0.338 nan 8.280 nan 0.000 0.518 38 A N 2.253 125.158 122.820 0.141 0.000 2.395 38 A HA 0.170 4.490 4.320 -0.000 0.000 0.286 38 A C 0.800 178.436 177.584 0.086 0.000 1.193 38 A CA -0.389 51.697 52.037 0.082 0.000 0.852 38 A CB -0.509 18.511 19.000 0.033 0.000 1.118 38 A HN 0.833 nan 8.150 nan 0.000 0.524 39 C N 5.360 124.725 119.300 0.109 0.000 2.596 39 C HA 0.217 4.677 4.460 -0.000 0.000 0.414 39 C C -0.763 174.206 174.990 -0.036 0.000 1.396 39 C CA -0.872 58.209 59.018 0.105 0.000 1.698 39 C CB -0.132 27.706 27.740 0.163 0.000 2.572 39 C HN 0.775 nan 8.230 nan 0.000 0.604 40 P HA -0.042 nan 4.420 nan 0.000 0.218 40 P C 1.229 178.366 177.300 -0.271 0.000 1.152 40 P CA 1.122 64.079 63.100 -0.237 0.000 0.826 40 P CB 0.050 31.529 31.700 -0.368 0.000 0.790 41 N N -0.289 118.168 118.700 -0.404 0.000 2.054 41 N HA -0.100 4.640 4.740 -0.000 0.000 0.193 41 N C 1.000 176.389 175.510 -0.202 0.000 1.066 41 N CA 1.324 54.090 53.050 -0.474 0.000 0.853 41 N CB -0.998 37.063 38.487 -0.710 0.000 1.048 41 N HN 0.187 nan 8.380 nan 0.000 0.431 42 C N -2.356 116.893 119.300 -0.086 0.000 2.425 42 C HA 0.772 5.232 4.460 -0.000 0.000 0.330 42 C C 1.720 176.703 174.990 -0.011 0.000 2.590 42 C CA -0.019 58.999 59.018 0.001 0.000 1.822 42 C CB 0.217 28.037 27.740 0.133 0.000 1.989 42 C HN 0.442 nan 8.230 nan 0.000 0.437 43 G N -0.615 108.189 108.800 0.006 0.000 3.528 43 G HA2 0.312 4.272 3.960 -0.000 0.000 0.266 43 G HA3 0.312 4.272 3.960 -0.000 0.000 0.266 43 G C -0.025 174.868 174.900 -0.011 0.000 1.004 43 G CA 0.141 45.234 45.100 -0.012 0.000 0.853 43 G HN 0.761 nan 8.290 nan 0.000 0.501 44 E N 1.238 121.432 120.200 -0.010 0.000 2.392 44 E HA 0.174 4.524 4.350 -0.000 0.000 0.264 44 E C -0.394 176.209 176.600 0.006 0.000 1.024 44 E CA -0.210 56.155 56.400 -0.058 0.000 0.903 44 E CB 0.625 30.223 29.700 -0.170 0.000 0.963 44 E HN -0.032 nan 8.360 nan 0.000 0.432 45 D N 4.409 124.801 120.400 -0.014 0.000 2.801 45 D HA 0.084 4.724 4.640 -0.000 0.000 0.232 45 D C -0.130 176.199 176.300 0.047 0.000 1.128 45 D CA 0.268 54.281 54.000 0.021 0.000 1.003 45 D CB 0.014 40.807 40.800 -0.011 0.000 1.110 45 D HN 0.247 nan 8.370 nan 0.000 0.477 46 R N 0.124 120.687 120.500 0.105 0.000 2.690 46 R HA 0.198 4.538 4.340 -0.000 0.000 0.419 46 R C -0.504 175.929 176.300 0.221 0.000 1.090 46 R CA -0.324 55.862 56.100 0.144 0.000 1.064 46 R CB 1.304 31.697 30.300 0.156 0.000 1.391 46 R HN -0.026 nan 8.270 nan 0.000 0.586 47 V N 2.000 122.078 119.914 0.273 0.000 2.383 47 V HA 0.220 4.340 4.120 -0.000 0.000 0.275 47 V C -0.135 176.221 176.094 0.437 0.000 1.036 47 V CA -0.208 62.322 62.300 0.383 0.000 0.889 47 V CB 1.533 33.634 31.823 0.464 0.000 0.985 47 V HN 0.149 nan 8.190 nan 0.000 0.459 48 D N 3.305 123.931 120.400 0.377 0.000 2.433 48 D HA 0.375 5.015 4.640 -0.000 0.000 0.236 48 D C -0.183 176.251 176.300 0.223 0.000 1.026 48 D CA -0.700 53.504 54.000 0.339 0.000 0.884 48 D CB 2.012 42.913 40.800 0.168 0.000 1.384 48 D HN 0.293 nan 8.370 nan 0.000 0.477 49 R N 1.069 121.559 120.500 -0.016 0.000 2.438 49 R HA 0.060 4.400 4.340 -0.000 0.000 0.287 49 R C 0.398 176.447 176.300 -0.419 0.000 1.077 49 R CA -0.014 55.647 56.100 -0.733 0.000 1.034 49 R CB 0.684 30.441 30.300 -0.905 0.000 0.993 49 R HN 0.363 nan 8.270 nan 0.000 0.459 50 Q N 1.462 120.969 119.800 -0.487 0.000 2.350 50 Q HA 0.249 4.589 4.340 -0.000 0.000 0.225 50 Q C 0.492 176.322 176.000 -0.283 0.000 0.878 50 Q CA 0.533 56.162 55.803 -0.289 0.000 0.935 50 Q CB 1.617 30.216 28.738 -0.232 0.000 1.099 50 Q HN 0.901 nan 8.270 nan 0.000 0.527 51 G N -0.490 108.073 108.800 -0.394 0.000 2.325 51 G HA2 0.101 4.061 3.960 -0.000 0.000 0.295 51 G HA3 0.101 4.061 3.960 -0.000 0.000 0.295 51 G C -1.249 173.422 174.900 -0.382 0.000 1.274 51 G CA -0.779 44.140 45.100 -0.303 0.000 0.857 51 G HN -0.174 nan 8.290 nan 0.000 0.499 52 T N 1.330 115.719 114.554 -0.275 0.000 2.751 52 T HA 0.398 4.748 4.350 -0.000 0.000 0.279 52 T C 1.586 176.105 174.700 -0.301 0.000 0.941 52 T CA 2.094 64.023 62.100 -0.284 0.000 1.192 52 T CB 0.063 68.817 68.868 -0.190 0.000 0.883 52 T HN 2.282 nan 8.240 nan 0.000 0.534 53 G N 3.867 112.455 108.800 -0.354 0.000 2.189 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 53 G C 0.172 174.887 174.900 -0.309 0.000 0.975 53 G CA -0.197 44.775 45.100 -0.213 0.000 0.644 53 G HN 0.721 nan 8.290 nan 0.000 0.537 54 I N -0.149 120.067 120.570 -0.589 0.000 2.339 54 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 54 I C -0.143 175.418 176.117 -0.926 0.000 0.994 54 I CA -0.928 60.035 61.300 -0.561 0.000 1.191 54 I CB 0.806 38.584 38.000 -0.370 0.000 1.343 54 I HN 0.094 nan 8.210 nan 0.000 0.458 55 W N 5.079 126.024 121.300 -0.592 0.000 2.761 55 W HA 0.676 5.336 4.660 -0.000 0.000 0.340 55 W C -0.294 175.894 176.519 -0.550 0.000 1.072 55 W CA -0.532 56.406 57.345 -0.678 0.000 1.215 55 W CB 1.380 30.165 29.460 -1.124 0.000 1.420 55 W HN 0.331 nan 8.180 nan 0.000 0.519 56 Q N 1.602 121.413 119.800 0.018 0.000 2.340 56 Q HA 0.489 4.829 4.340 -0.000 0.000 0.276 56 Q C -1.536 174.618 176.000 0.257 0.000 1.048 56 Q CA -0.715 55.164 55.803 0.127 0.000 0.832 56 Q CB 2.308 31.066 28.738 0.032 0.000 1.373 56 Q HN 0.695 nan 8.270 nan 0.000 0.409 57 C N 2.918 122.410 119.300 0.320 0.000 2.325 57 C HA 0.385 4.845 4.460 -0.000 0.000 0.347 57 C C 1.740 176.867 174.990 0.228 0.000 1.263 57 C CA 0.313 59.517 59.018 0.310 0.000 1.806 57 C CB -0.303 27.654 27.740 0.361 0.000 2.405 57 C HN 0.969 nan 8.230 nan 0.000 0.537 58 S N 4.435 120.258 115.700 0.205 0.000 2.447 58 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 58 S C 1.480 176.194 174.600 0.190 0.000 1.006 58 S CA 1.065 59.363 58.200 0.163 0.000 0.957 58 S CB -0.494 62.791 63.200 0.142 0.000 0.773 58 S HN 0.947 nan 8.310 nan 0.000 0.507 59 Y N 2.463 122.816 120.300 0.089 0.000 2.114 59 Y HA -0.049 4.501 4.550 -0.000 0.000 0.284 59 Y C 2.719 178.661 175.900 0.071 0.000 1.119 59 Y CA 1.113 59.256 58.100 0.070 0.000 1.108 59 Y CB -0.851 37.648 38.460 0.065 0.000 0.995 59 Y HN 0.539 nan 8.280 nan 0.000 0.491 60 C N -1.091 118.198 119.300 -0.019 0.000 2.906 60 C HA 0.348 4.808 4.460 -0.000 0.000 0.274 60 C C 0.650 175.660 174.990 0.033 0.000 1.257 60 C CA 0.183 59.135 59.018 -0.111 0.000 1.695 60 C CB -0.264 27.451 27.740 -0.043 0.000 1.958 60 C HN 0.665 nan 8.230 nan 0.000 0.619 61 D N -2.090 118.375 120.400 0.108 0.000 2.876 61 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 61 D C -0.074 176.347 176.300 0.202 0.000 1.014 61 D CA 1.352 55.427 54.000 0.125 0.000 1.012 61 D CB -1.956 38.886 40.800 0.069 0.000 1.080 61 D HN 0.686 nan 8.370 nan 0.000 0.438 62 Y N 2.433 122.804 120.300 0.119 0.000 2.852 62 Y HA 0.071 4.621 4.550 0.000 0.000 0.343 62 Y C 0.653 176.724 175.900 0.284 0.000 1.280 62 Y CA 0.627 58.828 58.100 0.169 0.000 1.604 62 Y CB 0.268 38.816 38.460 0.147 0.000 1.216 62 Y HN -0.111 nan 8.280 nan 0.000 0.541 63 K N 7.867 128.183 120.400 -0.139 0.000 2.307 63 K HA 0.483 4.803 4.320 -0.000 0.000 0.263 63 K C -1.455 174.988 176.600 -0.262 0.000 0.973 63 K CA -0.556 55.648 56.287 -0.137 0.000 0.846 63 K CB 0.581 33.032 32.500 -0.082 0.000 1.100 63 K HN 0.585 nan 8.250 nan 0.000 0.438 64 F N -0.602 119.140 119.950 -0.346 0.000 2.692 64 F HA 0.511 5.038 4.527 -0.000 0.000 0.320 64 F C -0.484 175.307 175.800 -0.015 0.000 1.123 64 F CA -1.172 56.668 58.000 -0.266 0.000 0.961 64 F CB 1.004 39.781 39.000 -0.371 0.000 1.383 64 F HN 0.339 nan 8.300 nan 0.000 0.483 65 T N -0.795 113.832 114.554 0.122 0.000 2.882 65 T HA 0.810 5.160 4.350 -0.000 0.000 0.287 65 T C -0.142 174.689 174.700 0.218 0.000 0.992 65 T CA 0.107 62.261 62.100 0.089 0.000 1.076 65 T CB 1.138 70.050 68.868 0.074 0.000 0.961 65 T HN 1.324 nan 8.240 nan 0.000 0.490 66 G N 0.846 109.783 108.800 0.228 0.000 2.871 66 G HA2 0.717 4.677 3.960 -0.000 0.000 0.282 66 G HA3 0.717 4.677 3.960 -0.000 0.000 0.282 66 G C 0.043 175.053 174.900 0.183 0.000 1.212 66 G CA -0.474 44.729 45.100 0.171 0.000 0.812 66 G HN 0.977 nan 8.290 nan 0.000 0.547 67 G N -0.772 108.111 108.800 0.139 0.000 2.588 67 G HA2 0.396 4.356 3.960 -0.000 0.000 0.278 67 G HA3 0.396 4.356 3.960 -0.000 0.000 0.278 67 G C 1.071 176.051 174.900 0.134 0.000 1.307 67 G CA 0.804 45.964 45.100 0.100 0.000 1.016 67 G HN 0.593 nan 8.290 nan 0.000 0.503 68 S N -1.248 114.378 115.700 -0.123 0.000 2.395 68 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 68 S C 1.330 175.578 174.600 -0.588 0.000 1.027 68 S CA 1.154 59.054 58.200 -0.500 0.000 0.965 68 S CB -0.220 62.435 63.200 -0.909 0.000 0.812 68 S HN 0.587 nan 8.310 nan 0.000 0.482 69 Y N 0.427 120.872 120.300 0.242 0.000 2.527 69 Y HA 0.439 4.989 4.550 -0.000 0.000 0.247 69 Y C 0.164 176.292 175.900 0.380 0.000 1.138 69 Y CA -0.540 57.734 58.100 0.291 0.000 1.228 69 Y CB 0.497 39.049 38.460 0.154 0.000 1.252 69 Y HN -0.095 nan 8.280 nan 0.000 0.531 70 K N 1.356 121.947 120.400 0.319 0.000 2.426 70 K HA 0.294 4.614 4.320 -0.000 0.000 0.251 70 K C -2.354 173.897 176.600 -0.581 0.000 0.941 70 K CA -2.031 54.168 56.287 -0.147 0.000 0.808 70 K CB 2.429 34.885 32.500 -0.073 0.000 1.265 70 K HN -0.323 nan 8.250 nan 0.000 0.432 71 P HA -0.087 nan 4.420 nan 0.000 0.225 71 P C -0.634 176.379 177.300 -0.479 0.000 1.156 71 P CA 1.043 63.246 63.100 -1.495 0.000 0.787 71 P CB 0.572 31.436 31.700 -1.393 0.000 0.802 72 E N -0.281 119.729 120.200 -0.317 0.000 2.248 72 E HA 0.361 4.711 4.350 -0.000 0.000 0.267 72 E C -0.256 176.299 176.600 -0.076 0.000 0.877 72 E CA -0.591 55.734 56.400 -0.126 0.000 0.759 72 E CB 2.064 31.709 29.700 -0.091 0.000 1.182 72 E HN -0.026 nan 8.360 nan 0.000 0.418 73 T N -1.109 113.428 114.554 -0.028 0.000 2.950 73 T HA 0.367 4.717 4.350 -0.000 0.000 0.288 73 T C -2.182 172.518 174.700 0.001 0.000 1.035 73 T CA -2.180 59.918 62.100 -0.003 0.000 1.028 73 T CB 1.753 70.629 68.868 0.014 0.000 1.109 73 T HN 0.023 nan 8.240 nan 0.000 0.514 74 P HA 0.051 nan 4.420 nan 0.000 0.218 74 P C 1.683 178.988 177.300 0.008 0.000 1.148 74 P CA 1.065 64.170 63.100 0.008 0.000 0.822 74 P CB -0.270 31.438 31.700 0.013 0.000 0.784 75 G N -0.450 108.356 108.800 0.012 0.000 2.394 75 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 75 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 75 G C 1.768 176.674 174.900 0.011 0.000 1.165 75 G CA 0.730 45.837 45.100 0.012 0.000 0.784 75 G HN 0.337 nan 8.290 nan 0.000 0.535 76 G N 0.714 109.521 108.800 0.011 0.000 2.432 76 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 76 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 76 G C 1.788 176.692 174.900 0.006 0.000 1.135 76 G CA 0.984 46.092 45.100 0.013 0.000 0.767 76 G HN 0.461 nan 8.290 nan 0.000 0.550 77 K N -0.166 120.235 120.400 0.001 0.000 2.097 77 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 77 K C 2.686 179.285 176.600 -0.001 0.000 1.050 77 K CA 1.352 57.637 56.287 -0.003 0.000 0.938 77 K CB -0.217 32.280 32.500 -0.005 0.000 0.718 77 K HN 0.168 nan 8.250 nan 0.000 0.442 78 T N 1.200 115.756 114.554 0.002 0.000 2.788 78 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 78 T C 1.986 176.688 174.700 0.003 0.000 1.044 78 T CA 1.039 63.141 62.100 0.003 0.000 1.139 78 T CB -0.153 68.718 68.868 0.005 0.000 0.867 78 T HN -0.056 nan 8.240 nan 0.000 0.454 79 V N 1.791 121.708 119.914 0.005 0.000 2.252 79 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 79 V C 2.567 178.663 176.094 0.004 0.000 1.056 79 V CA 1.827 64.130 62.300 0.006 0.000 1.022 79 V CB -0.651 31.178 31.823 0.010 0.000 0.641 79 V HN 0.438 nan 8.190 nan 0.000 0.445 80 R N -0.325 120.175 120.500 0.001 0.000 2.133 80 R HA -0.227 4.113 4.340 -0.000 0.000 0.245 80 R C 2.425 178.723 176.300 -0.003 0.000 1.137 80 R CA 2.036 58.134 56.100 -0.003 0.000 0.947 80 R CB -0.511 29.785 30.300 -0.007 0.000 0.865 80 R HN 0.540 nan 8.270 nan 0.000 0.437 81 R N 1.006 121.504 120.500 -0.002 0.000 2.280 81 R HA -0.093 4.247 4.340 -0.000 0.000 0.209 81 R C 1.559 177.859 176.300 -0.001 0.000 1.059 81 R CA 1.323 57.422 56.100 -0.002 0.000 0.847 81 R CB -0.937 29.362 30.300 -0.001 0.000 0.763 81 R HN 0.293 nan 8.270 nan 0.000 0.452 82 S N 0.000 115.700 115.700 0.000 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.001 0.000 1.107 82 S CB 0.000 63.201 63.200 0.002 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517