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 2wpd_1_K DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLLFGV 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.302 176.300 0.004 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.596 32.600 -0.007 0.000 0.000 2 Q N 1.858 121.660 119.800 0.004 0.000 2.486 2 Q HA 0.302 4.642 4.340 0.000 0.000 0.204 2 Q C 0.646 176.653 176.000 0.012 0.000 0.736 2 Q CA 0.125 55.936 55.803 0.014 0.000 0.933 2 Q CB 0.714 29.462 28.738 0.017 0.000 1.308 2 Q HN 0.862 nan 8.270 nan 0.000 0.469 3 L N 0.811 122.036 121.223 0.004 0.000 2.093 3 L HA -0.048 4.292 4.340 0.000 0.000 0.208 3 L C 2.360 179.225 176.870 -0.009 0.000 1.085 3 L CA 1.084 55.925 54.840 0.002 0.000 0.755 3 L CB -0.288 41.772 42.059 0.000 0.000 0.904 3 L HN 0.183 nan 8.230 nan 0.000 0.435 4 V N -0.158 119.745 119.914 -0.018 0.000 2.719 4 V HA -0.174 3.946 4.120 0.000 0.000 0.252 4 V C 2.234 178.289 176.094 -0.064 0.000 1.065 4 V CA 1.128 63.407 62.300 -0.035 0.000 1.086 4 V CB 0.293 32.096 31.823 -0.033 0.000 0.700 4 V HN 0.325 nan 8.190 nan 0.000 0.467 5 L N 0.781 121.968 121.223 -0.060 0.000 2.093 5 L HA 0.075 4.415 4.340 0.000 0.000 0.208 5 L C 2.491 179.272 176.870 -0.150 0.000 1.085 5 L CA 2.295 57.067 54.840 -0.114 0.000 0.755 5 L CB -0.699 41.330 42.059 -0.050 0.000 0.904 5 L HN 0.300 nan 8.230 nan 0.000 0.435 6 A N -0.508 122.302 122.820 -0.016 0.000 1.972 6 A HA -0.071 4.249 4.320 0.000 0.000 0.219 6 A C 2.348 179.943 177.584 0.018 0.000 1.169 6 A CA 1.411 53.493 52.037 0.076 0.000 0.635 6 A CB -0.944 18.103 19.000 0.078 0.000 0.810 6 A HN 0.528 nan 8.150 nan 0.000 0.446 7 A N -0.304 122.491 122.820 -0.043 0.000 2.168 7 A HA -0.022 4.298 4.320 0.000 0.000 0.215 7 A C 1.948 179.472 177.584 -0.100 0.000 1.152 7 A CA 1.322 53.331 52.037 -0.048 0.000 0.716 7 A CB -0.293 18.681 19.000 -0.043 0.000 0.794 7 A HN 0.567 nan 8.150 nan 0.000 0.465 8 K N -1.355 118.914 120.400 -0.217 0.000 2.155 8 K HA -0.082 4.238 4.320 0.000 0.000 0.203 8 K C 1.396 177.813 176.600 -0.305 0.000 1.052 8 K CA 1.404 57.502 56.287 -0.315 0.000 0.948 8 K CB -0.238 31.973 32.500 -0.483 0.000 0.728 8 K HN 0.619 nan 8.250 nan 0.000 0.448 9 Y N 0.698 120.964 120.300 -0.057 0.000 2.314 9 Y HA 0.046 4.597 4.550 0.000 0.000 0.294 9 Y C 1.979 177.846 175.900 -0.055 0.000 1.119 9 Y CA 0.276 58.337 58.100 -0.065 0.000 1.179 9 Y CB -0.282 38.143 38.460 -0.058 0.000 1.025 9 Y HN -0.077 nan 8.280 nan 0.000 0.541 10 I N -0.539 120.087 120.570 0.094 0.000 2.315 10 I HA -0.182 3.988 4.170 0.000 0.000 0.248 10 I C 2.516 178.639 176.117 0.008 0.000 1.117 10 I CA 1.532 62.858 61.300 0.043 0.000 1.404 10 I CB -0.739 37.277 38.000 0.028 0.000 1.071 10 I HN 0.260 nan 8.210 nan 0.000 0.419 11 G N 0.263 109.055 108.800 -0.014 0.000 2.484 11 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 11 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 11 G C 1.781 176.661 174.900 -0.033 0.000 1.130 11 G CA 0.688 45.771 45.100 -0.027 0.000 0.784 11 G HN 0.468 nan 8.290 nan 0.000 0.543 12 A N 0.628 123.427 122.820 -0.034 0.000 1.970 12 A HA 0.321 4.641 4.320 0.000 0.000 0.216 12 A C 2.535 180.093 177.584 -0.044 0.000 1.170 12 A CA 1.593 53.599 52.037 -0.052 0.000 0.645 12 A CB -0.479 18.486 19.000 -0.058 0.000 0.816 12 A HN 0.395 nan 8.150 nan 0.000 0.447 13 G N -0.439 108.350 108.800 -0.018 0.000 2.572 13 G HA2 0.044 4.004 3.960 0.000 0.000 0.216 13 G HA3 0.044 4.004 3.960 0.000 0.000 0.216 13 G C 1.319 176.207 174.900 -0.020 0.000 1.133 13 G CA 0.822 45.911 45.100 -0.018 0.000 0.791 13 G HN 0.470 nan 8.290 nan 0.000 0.538 14 I N 1.389 121.947 120.570 -0.019 0.000 3.035 14 I HA -0.052 4.118 4.170 0.000 0.000 0.271 14 I C 2.727 178.832 176.117 -0.019 0.000 1.190 14 I CA 0.949 62.239 61.300 -0.016 0.000 1.472 14 I CB 0.095 38.087 38.000 -0.013 0.000 1.116 14 I HN 0.223 nan 8.210 nan 0.000 0.443 15 S N 0.083 115.766 115.700 -0.028 0.000 2.555 15 S HA -0.112 4.358 4.470 0.000 0.000 0.230 15 S C 1.907 176.489 174.600 -0.031 0.000 0.978 15 S CA 1.125 59.309 58.200 -0.027 0.000 0.934 15 S CB -0.958 62.220 63.200 -0.035 0.000 0.766 15 S HN 0.566 nan 8.310 nan 0.000 0.533 16 T N 0.049 114.581 114.554 -0.037 0.000 3.043 16 T HA 0.239 4.589 4.350 0.000 0.000 0.263 16 T C 1.662 176.351 174.700 -0.018 0.000 1.094 16 T CA 0.334 62.412 62.100 -0.036 0.000 1.127 16 T CB -0.710 68.133 68.868 -0.041 0.000 0.905 16 T HN 0.460 nan 8.240 nan 0.000 0.490 17 I N 1.678 122.240 120.570 -0.013 0.000 2.493 17 I HA 0.035 4.205 4.170 0.000 0.000 0.254 17 I C 2.792 178.909 176.117 -0.000 0.000 1.160 17 I CA 1.109 62.405 61.300 -0.006 0.000 1.445 17 I CB -0.607 37.390 38.000 -0.006 0.000 1.086 17 I HN 0.428 nan 8.210 nan 0.000 0.433 18 G N 0.768 109.569 108.800 0.002 0.000 2.776 18 G HA2 -0.031 3.929 3.960 0.000 0.000 0.209 18 G HA3 -0.031 3.929 3.960 0.000 0.000 0.209 18 G C 1.448 176.358 174.900 0.017 0.000 1.145 18 G CA 0.023 45.130 45.100 0.012 0.000 0.791 18 G HN 0.320 nan 8.290 nan 0.000 0.530 19 L N 0.138 121.366 121.223 0.008 0.000 2.591 19 L HA 0.270 4.610 4.340 0.000 0.000 0.228 19 L C 2.205 179.081 176.870 0.010 0.000 1.133 19 L CA -0.184 54.662 54.840 0.008 0.000 0.880 19 L CB 0.006 42.064 42.059 -0.000 0.000 1.033 19 L HN 0.187 nan 8.230 nan 0.000 0.450 20 L N -0.241 120.988 121.223 0.010 0.000 2.201 20 L HA -0.066 4.274 4.340 0.000 0.000 0.212 20 L C 2.561 179.440 176.870 0.015 0.000 1.105 20 L CA 1.130 55.977 54.840 0.011 0.000 0.775 20 L CB -0.823 41.241 42.059 0.008 0.000 0.913 20 L HN 0.347 nan 8.230 nan 0.000 0.440 21 G N -0.333 108.477 108.800 0.017 0.000 2.470 21 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 21 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 21 G C 1.651 176.563 174.900 0.020 0.000 1.121 21 G CA 0.801 45.913 45.100 0.020 0.000 0.766 21 G HN 0.468 nan 8.290 nan 0.000 0.553 22 A N 0.263 123.093 122.820 0.016 0.000 2.044 22 A HA 0.423 4.743 4.320 0.000 0.000 0.213 22 A C 2.505 180.110 177.584 0.035 0.000 1.169 22 A CA 1.443 53.488 52.037 0.014 0.000 0.724 22 A CB -0.371 18.626 19.000 -0.006 0.000 0.840 22 A HN 0.374 nan 8.150 nan 0.000 0.463 23 G N 0.272 109.089 108.800 0.028 0.000 2.404 23 G HA2 -0.073 3.887 3.960 0.000 0.000 0.213 23 G HA3 -0.073 3.887 3.960 0.000 0.000 0.213 23 G C 1.453 176.372 174.900 0.030 0.000 1.189 23 G CA 1.117 46.235 45.100 0.028 0.000 0.796 23 G HN 0.406 nan 8.290 nan 0.000 0.532 24 I N 1.078 121.664 120.570 0.027 0.000 2.584 24 I HA 0.065 4.235 4.170 0.000 0.000 0.255 24 I C 2.997 179.137 176.117 0.039 0.000 1.145 24 I CA 0.617 61.934 61.300 0.028 0.000 1.462 24 I CB -0.349 37.664 38.000 0.021 0.000 1.102 24 I HN 0.236 nan 8.210 nan 0.000 0.433 25 G N 1.977 110.801 108.800 0.040 0.000 2.511 25 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 25 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 25 G C 1.640 176.584 174.900 0.073 0.000 1.218 25 G CA 0.691 45.819 45.100 0.046 0.000 0.788 25 G HN 0.289 nan 8.290 nan 0.000 0.560 26 I N 1.720 122.348 120.570 0.096 0.000 2.423 26 I HA -0.190 3.980 4.170 0.000 0.000 0.254 26 I C 3.231 179.450 176.117 0.170 0.000 1.151 26 I CA 0.757 62.161 61.300 0.173 0.000 1.421 26 I CB -0.239 37.911 38.000 0.251 0.000 1.079 26 I HN 0.259 nan 8.210 nan 0.000 0.431 27 A N 1.478 124.361 122.820 0.104 0.000 1.858 27 A HA -0.176 4.144 4.320 0.000 0.000 0.216 27 A C 2.295 179.941 177.584 0.102 0.000 1.190 27 A CA 1.556 53.641 52.037 0.080 0.000 0.617 27 A CB -0.740 18.283 19.000 0.039 0.000 0.827 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 I N -0.265 120.353 120.570 0.080 0.000 2.226 28 I HA -0.201 3.970 4.170 0.000 0.000 0.245 28 I C 2.301 178.464 176.117 0.077 0.000 1.100 28 I CA 1.118 62.458 61.300 0.067 0.000 1.374 28 I CB -0.409 37.619 38.000 0.046 0.000 1.057 28 I HN 0.148 nan 8.210 nan 0.000 0.413 29 V N 0.406 120.374 119.914 0.091 0.000 2.343 29 V HA -0.289 3.832 4.120 0.000 0.000 0.247 29 V C 2.264 178.395 176.094 0.062 0.000 1.051 29 V CA 1.885 64.227 62.300 0.070 0.000 1.036 29 V CB -0.693 31.181 31.823 0.085 0.000 0.654 29 V HN 0.314 nan 8.190 nan 0.000 0.451 30 F N 1.009 120.951 119.950 -0.013 0.000 2.293 30 F HA 0.117 4.644 4.527 0.000 0.000 0.297 30 F C 2.287 178.059 175.800 -0.046 0.000 1.089 30 F CA 0.770 58.739 58.000 -0.052 0.000 1.377 30 F CB -0.413 38.553 39.000 -0.057 0.000 1.051 30 F HN 0.064 nan 8.300 nan 0.000 0.511 31 A N -0.026 122.930 122.820 0.226 0.000 1.972 31 A HA -0.032 4.288 4.320 0.000 0.000 0.219 31 A C 2.370 179.996 177.584 0.069 0.000 1.169 31 A CA 1.506 53.627 52.037 0.140 0.000 0.635 31 A CB -1.319 17.735 19.000 0.089 0.000 0.810 31 A HN 0.376 nan 8.150 nan 0.000 0.446 32 A N -0.514 122.326 122.820 0.033 0.000 1.930 32 A HA 0.003 4.323 4.320 0.000 0.000 0.217 32 A C 2.061 179.627 177.584 -0.030 0.000 1.175 32 A CA 1.589 53.626 52.037 0.000 0.000 0.627 32 A CB -0.512 18.483 19.000 -0.009 0.000 0.815 32 A HN 0.654 nan 8.150 nan 0.000 0.443 33 L N -0.055 121.116 121.223 -0.087 0.000 2.141 33 L HA -0.064 4.276 4.340 0.000 0.000 0.209 33 L C 2.087 178.921 176.870 -0.061 0.000 1.094 33 L CA 1.565 56.320 54.840 -0.143 0.000 0.763 33 L CB -0.356 41.479 42.059 -0.373 0.000 0.908 33 L HN 0.442 nan 8.230 nan 0.000 0.437 34 I N -0.598 119.974 120.570 0.002 0.000 2.286 34 I HA -0.217 3.953 4.170 0.000 0.000 0.245 34 I C 2.215 178.352 176.117 0.032 0.000 1.104 34 I CA 1.186 62.515 61.300 0.049 0.000 1.397 34 I CB -0.517 37.542 38.000 0.099 0.000 1.072 34 I HN 0.386 nan 8.210 nan 0.000 0.417 35 N N 1.431 120.145 118.700 0.025 0.000 2.354 35 N HA -0.086 4.654 4.740 0.000 0.000 0.179 35 N C 1.837 177.354 175.510 0.011 0.000 1.021 35 N CA 1.385 54.446 53.050 0.019 0.000 0.887 35 N CB 0.049 38.547 38.487 0.019 0.000 0.974 35 N HN 0.336 nan 8.380 nan 0.000 0.437 36 G N 0.821 109.623 108.800 0.003 0.000 2.404 36 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 36 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 36 G C 1.552 176.456 174.900 0.006 0.000 1.174 36 G CA 1.280 46.380 45.100 0.000 0.000 0.780 36 G HN 0.294 nan 8.290 nan 0.000 0.537 37 V N -1.589 118.331 119.914 0.010 0.000 3.380 37 V HA 0.098 4.218 4.120 0.000 0.000 0.268 37 V C 2.285 178.392 176.094 0.021 0.000 1.168 37 V CA 1.883 64.195 62.300 0.020 0.000 1.156 37 V CB -0.006 31.837 31.823 0.033 0.000 0.785 37 V HN 0.168 nan 8.190 nan 0.000 0.487 38 S N 0.256 115.968 115.700 0.020 0.000 2.489 38 S HA 0.079 4.549 4.470 0.000 0.000 0.228 38 S C 1.919 176.528 174.600 0.015 0.000 0.995 38 S CA 1.238 59.450 58.200 0.019 0.000 0.934 38 S CB -0.226 62.986 63.200 0.020 0.000 0.771 38 S HN 0.743 nan 8.310 nan 0.000 0.522 39 R N 0.774 121.282 120.500 0.013 0.000 2.335 39 R HA 0.249 4.589 4.340 0.000 0.000 0.210 39 R C -0.317 175.989 176.300 0.010 0.000 0.892 39 R CA 0.261 56.367 56.100 0.010 0.000 1.048 39 R CB 0.368 30.673 30.300 0.009 0.000 1.067 39 R HN 0.164 nan 8.270 nan 0.000 0.524 40 N N 0.118 118.825 118.700 0.011 0.000 2.785 40 N HA 0.132 4.872 4.740 0.000 0.000 0.224 40 N C -2.311 173.207 175.510 0.013 0.000 1.448 40 N CA -1.119 51.937 53.050 0.010 0.000 0.748 40 N CB 1.591 40.083 38.487 0.009 0.000 1.385 40 N HN -0.117 nan 8.380 nan 0.000 0.538 41 P HA -0.140 nan 4.420 nan 0.000 0.222 41 P C 1.265 178.573 177.300 0.014 0.000 1.147 41 P CA 0.753 63.863 63.100 0.017 0.000 0.790 41 P CB 0.509 32.218 31.700 0.015 0.000 0.780 42 S N 0.101 115.807 115.700 0.010 0.000 2.363 42 S HA -0.148 4.322 4.470 0.000 0.000 0.218 42 S C 1.127 175.732 174.600 0.008 0.000 1.035 42 S CA 0.276 58.480 58.200 0.006 0.000 1.043 42 S CB -1.030 62.173 63.200 0.004 0.000 0.986 42 S HN 0.114 nan 8.310 nan 0.000 0.423 43 I N 1.898 122.474 120.570 0.010 0.000 2.752 43 I HA 0.027 4.197 4.170 0.000 0.000 0.286 43 I C 0.726 176.857 176.117 0.023 0.000 1.180 43 I CA 0.574 61.882 61.300 0.014 0.000 1.404 43 I CB 0.337 38.345 38.000 0.013 0.000 1.389 43 I HN 0.444 nan 8.210 nan 0.000 0.549 44 K N 4.285 124.701 120.400 0.027 0.000 2.868 44 K HA 0.073 4.393 4.320 0.000 0.000 0.197 44 K C 0.585 177.221 176.600 0.059 0.000 1.543 44 K CA -0.310 56.006 56.287 0.049 0.000 1.212 44 K CB 0.342 32.856 32.500 0.024 0.000 1.840 44 K HN 0.536 nan 8.250 nan 0.000 0.571 45 D N 1.354 121.761 120.400 0.011 0.000 2.332 45 D HA 0.019 4.659 4.640 0.000 0.000 0.244 45 D C 0.328 176.646 176.300 0.029 0.000 1.136 45 D CA 0.705 54.704 54.000 -0.002 0.000 0.884 45 D CB 0.902 41.681 40.800 -0.035 0.000 0.906 45 D HN 0.278 nan 8.370 nan 0.000 0.520 46 T N -1.314 113.267 114.554 0.045 0.000 3.028 46 T HA 0.048 4.398 4.350 0.000 0.000 0.250 46 T C 2.048 176.774 174.700 0.045 0.000 0.979 46 T CA -0.054 62.068 62.100 0.037 0.000 1.004 46 T CB 0.708 69.589 68.868 0.022 0.000 1.120 46 T HN -0.039 nan 8.240 nan 0.000 0.482 47 V N 1.091 121.036 119.914 0.051 0.000 2.992 47 V HA 0.151 4.271 4.120 0.000 0.000 0.250 47 V C 1.859 177.965 176.094 0.020 0.000 1.090 47 V CA 0.740 63.053 62.300 0.022 0.000 1.101 47 V CB -0.580 31.243 31.823 0.001 0.000 0.743 47 V HN 0.352 nan 8.190 nan 0.000 0.468 48 F N 2.824 122.730 119.950 -0.073 0.000 2.102 48 F HA -0.046 4.481 4.527 0.000 0.000 0.298 48 F C 0.188 175.939 175.800 -0.081 0.000 1.105 48 F CA 1.759 59.700 58.000 -0.098 0.000 1.239 48 F CB -1.241 37.712 39.000 -0.078 0.000 0.991 48 F HN 0.217 nan 8.300 nan 0.000 0.474 49 P HA -0.224 nan 4.420 nan 0.000 0.216 49 P C 1.821 179.156 177.300 0.059 0.000 1.153 49 P CA 2.427 65.625 63.100 0.163 0.000 0.848 49 P CB -0.547 31.218 31.700 0.108 0.000 0.787 50 M N -1.376 118.240 119.600 0.027 0.000 2.229 50 M HA 0.068 4.548 4.480 0.000 0.000 0.264 50 M C 2.238 178.516 176.300 -0.037 0.000 1.063 50 M CA 2.088 57.389 55.300 0.001 0.000 1.114 50 M CB -1.235 31.364 32.600 -0.000 0.000 1.387 50 M HN -0.216 nan 8.290 nan 0.000 0.420 51 A N 1.820 124.576 122.820 -0.107 0.000 1.908 51 A HA -0.068 4.252 4.320 0.000 0.000 0.218 51 A C 2.169 179.661 177.584 -0.154 0.000 1.181 51 A CA 1.820 53.737 52.037 -0.201 0.000 0.627 51 A CB -1.034 17.711 19.000 -0.424 0.000 0.818 51 A HN 0.641 nan 8.150 nan 0.000 0.445 52 I N -0.337 120.152 120.570 -0.134 0.000 2.394 52 I HA -0.240 3.930 4.170 0.000 0.000 0.251 52 I C 2.230 178.410 176.117 0.106 0.000 1.136 52 I CA 0.897 62.190 61.300 -0.012 0.000 1.425 52 I CB -0.386 37.625 38.000 0.019 0.000 1.079 52 I HN 0.287 nan 8.210 nan 0.000 0.425 53 L N 0.584 121.842 121.223 0.058 0.000 2.083 53 L HA -0.130 4.210 4.340 0.000 0.000 0.209 53 L C 2.659 179.566 176.870 0.062 0.000 1.083 53 L CA 1.532 56.409 54.840 0.061 0.000 0.752 53 L CB -1.107 40.973 42.059 0.036 0.000 0.899 53 L HN 0.321 nan 8.230 nan 0.000 0.433 54 G N -0.625 108.208 108.800 0.055 0.000 2.471 54 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 54 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 54 G C 1.427 176.387 174.900 0.100 0.000 1.125 54 G CA 0.192 45.325 45.100 0.054 0.000 0.775 54 G HN 0.271 nan 8.290 nan 0.000 0.548 55 F N 2.524 122.468 119.950 -0.010 0.000 2.075 55 F HA 0.077 4.604 4.527 0.000 0.000 0.297 55 F C 2.693 178.500 175.800 0.012 0.000 1.113 55 F CA 1.319 59.328 58.000 0.015 0.000 1.218 55 F CB -0.477 38.538 39.000 0.024 0.000 0.984 55 F HN 0.193 nan 8.300 nan 0.000 0.472 56 A N 0.543 123.287 122.820 -0.126 0.000 2.019 56 A HA -0.101 4.219 4.320 0.000 0.000 0.219 56 A C 2.283 179.763 177.584 -0.173 0.000 1.164 56 A CA 1.703 53.605 52.037 -0.225 0.000 0.644 56 A CB -1.148 17.822 19.000 -0.050 0.000 0.805 56 A HN 0.536 nan 8.150 nan 0.000 0.449 57 L N -1.346 119.825 121.223 -0.087 0.000 2.109 57 L HA -0.063 4.277 4.340 0.000 0.000 0.207 57 L C 2.731 179.568 176.870 -0.056 0.000 1.086 57 L CA 1.466 56.280 54.840 -0.043 0.000 0.760 57 L CB -0.374 41.683 42.059 -0.004 0.000 0.910 57 L HN 0.439 nan 8.230 nan 0.000 0.437 58 S N -0.597 115.052 115.700 -0.085 0.000 2.501 58 S HA -0.111 4.359 4.470 0.000 0.000 0.220 58 S C 1.738 176.250 174.600 -0.147 0.000 0.997 58 S CA 0.505 58.664 58.200 -0.069 0.000 0.919 58 S CB 0.061 63.253 63.200 -0.014 0.000 0.778 58 S HN 0.326 nan 8.310 nan 0.000 0.523 59 E N 1.378 121.388 120.200 -0.315 0.000 2.347 59 E HA 0.186 4.536 4.350 0.000 0.000 0.196 59 E C 1.748 178.187 176.600 -0.269 0.000 1.008 59 E CA 0.894 57.058 56.400 -0.393 0.000 0.852 59 E CB -0.382 28.884 29.700 -0.723 0.000 0.783 59 E HN 0.506 nan 8.360 nan 0.000 0.505 60 A N 0.034 122.731 122.820 -0.205 0.000 1.865 60 A HA -0.241 4.079 4.320 0.000 0.000 0.217 60 A C 2.462 179.972 177.584 -0.123 0.000 1.191 60 A CA 2.622 54.525 52.037 -0.223 0.000 0.623 60 A CB -1.556 17.471 19.000 0.046 0.000 0.826 60 A HN 0.491 nan 8.150 nan 0.000 0.444 61 T N -2.816 111.774 114.554 0.059 0.000 2.897 61 T HA 0.039 4.389 4.350 0.000 0.000 0.271 61 T C 1.549 176.274 174.700 0.042 0.000 1.084 61 T CA 1.532 63.708 62.100 0.127 0.000 1.123 61 T CB -0.554 68.362 68.868 0.081 0.000 0.865 61 T HN 0.490 nan 8.240 nan 0.000 0.496 62 G N 0.061 108.834 108.800 -0.045 0.000 3.042 62 G HA2 0.378 4.338 3.960 0.000 0.000 0.212 62 G HA3 0.378 4.338 3.960 0.000 0.000 0.212 62 G C 1.239 176.095 174.900 -0.074 0.000 1.166 62 G CA -0.077 44.994 45.100 -0.049 0.000 0.767 62 G HN 0.519 nan 8.290 nan 0.000 0.546 63 L N -1.360 119.763 121.223 -0.168 0.000 2.433 63 L HA 0.299 4.639 4.340 0.000 0.000 0.200 63 L C 2.280 179.062 176.870 -0.146 0.000 1.059 63 L CA -0.004 54.708 54.840 -0.213 0.000 0.835 63 L CB -0.307 41.509 42.059 -0.404 0.000 1.076 63 L HN 0.016 nan 8.230 nan 0.000 0.481 64 F N 0.602 120.559 119.950 0.012 0.000 2.046 64 F HA -0.239 4.288 4.527 0.000 0.000 0.297 64 F C 2.665 178.473 175.800 0.014 0.000 1.123 64 F CA 1.302 59.312 58.000 0.015 0.000 1.199 64 F CB -1.338 37.664 39.000 0.002 0.000 0.972 64 F HN 0.113 nan 8.300 nan 0.000 0.474 65 C N -0.239 119.174 119.300 0.188 0.000 2.419 65 C HA -0.084 4.376 4.460 0.000 0.000 0.283 65 C C 2.741 177.748 174.990 0.028 0.000 1.373 65 C CA 0.169 59.239 59.018 0.086 0.000 1.781 65 C CB -1.409 26.365 27.740 0.057 0.000 1.886 65 C HN 0.461 nan 8.230 nan 0.000 0.520 66 L N 0.251 121.493 121.223 0.033 0.000 2.131 66 L HA 0.064 4.404 4.340 0.000 0.000 0.206 66 L C 2.300 179.195 176.870 0.041 0.000 1.087 66 L CA 1.779 56.617 54.840 -0.003 0.000 0.767 66 L CB -0.544 41.551 42.059 0.060 0.000 0.917 66 L HN 0.262 nan 8.230 nan 0.000 0.441 67 M N -1.987 117.710 119.600 0.162 0.000 2.319 67 M HA -0.115 4.365 4.480 0.000 0.000 0.265 67 M C 1.979 178.385 176.300 0.177 0.000 1.068 67 M CA 0.947 56.410 55.300 0.272 0.000 1.118 67 M CB -0.180 32.548 32.600 0.214 0.000 1.395 67 M HN 0.094 nan 8.290 nan 0.000 0.435 68 V N 0.281 120.248 119.914 0.088 0.000 2.490 68 V HA -0.236 3.884 4.120 0.000 0.000 0.250 68 V C 2.515 178.599 176.094 -0.016 0.000 1.061 68 V CA 2.109 64.435 62.300 0.043 0.000 1.064 68 V CB -1.031 30.808 31.823 0.028 0.000 0.670 68 V HN 0.605 nan 8.190 nan 0.000 0.461 69 S N 0.005 115.636 115.700 -0.115 0.000 2.387 69 S HA -0.121 4.349 4.470 0.000 0.000 0.226 69 S C 1.827 176.305 174.600 -0.202 0.000 1.026 69 S CA 1.188 59.255 58.200 -0.221 0.000 0.972 69 S CB -0.644 62.334 63.200 -0.369 0.000 0.814 69 S HN 0.453 nan 8.310 nan 0.000 0.477 70 F N 1.809 121.800 119.950 0.069 0.000 2.325 70 F HA 0.346 4.873 4.527 0.000 0.000 0.299 70 F C 1.761 177.608 175.800 0.079 0.000 1.090 70 F CA 0.173 58.249 58.000 0.127 0.000 1.392 70 F CB -0.513 38.593 39.000 0.176 0.000 1.053 70 F HN 0.163 nan 8.300 nan 0.000 0.521 71 L N -0.238 121.101 121.223 0.194 0.000 2.627 71 L HA 0.018 4.359 4.340 0.000 0.000 0.233 71 L C 1.057 177.944 176.870 0.029 0.000 1.144 71 L CA 0.436 55.342 54.840 0.110 0.000 0.892 71 L CB -0.331 41.781 42.059 0.088 0.000 1.039 71 L HN 0.235 nan 8.230 nan 0.000 0.442 72 L N -2.019 119.196 121.223 -0.013 0.000 3.128 72 L HA 0.163 4.503 4.340 0.000 0.000 0.277 72 L C 1.457 178.224 176.870 -0.173 0.000 1.171 72 L CA 0.019 54.803 54.840 -0.094 0.000 1.008 72 L CB 0.534 42.534 42.059 -0.098 0.000 1.442 72 L HN 0.169 nan 8.230 nan 0.000 0.584 73 L N -1.831 119.287 121.223 -0.175 0.000 2.586 73 L HA 0.230 4.570 4.340 0.000 0.000 0.204 73 L C 0.914 177.519 176.870 -0.441 0.000 1.053 73 L CA 0.466 55.075 54.840 -0.383 0.000 0.856 73 L CB 0.276 41.991 42.059 -0.574 0.000 1.192 73 L HN 0.050 nan 8.230 nan 0.000 0.484 74 F N -0.211 119.820 119.950 0.136 0.000 2.698 74 F HA 0.429 4.957 4.527 0.000 0.000 0.304 74 F C 1.163 177.010 175.800 0.078 0.000 1.108 74 F CA -0.159 57.909 58.000 0.112 0.000 1.263 74 F CB 0.356 39.439 39.000 0.139 0.000 1.013 74 F HN -0.063 nan 8.300 nan 0.000 0.532 75 G N -0.657 108.245 108.800 0.170 0.000 2.665 75 G HA2 0.513 4.473 3.960 0.000 0.000 0.204 75 G HA3 0.513 4.473 3.960 0.000 0.000 0.204 75 G C 0.145 175.076 174.900 0.051 0.000 1.883 75 G CA 0.327 45.497 45.100 0.116 0.000 0.734 75 G HN -0.080 nan 8.290 nan 0.000 0.811 76 V N 0.000 119.929 119.914 0.024 0.000 2.409 76 V HA 0.000 4.120 4.120 0.000 0.000 0.244 76 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 76 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556