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 2a7w_1_B DATA FIRST_RESID 4 DATA SEQUENCE DVLKNIADTL EARREAAPQS SYVASLFHKG EDAILKKVAE EAAETLXASK DATA SEQUENCE DKDKLHLVRE VADLWFHTXV LLTYHGLRPE DVVXELHRRE G 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.325 176.300 0.042 0.000 2.045 4 D CA 0.000 54.022 54.000 0.036 0.000 0.868 4 D CB 0.000 40.823 40.800 0.039 0.000 0.688 5 V N 0.453 120.401 119.914 0.056 0.000 3.161 5 V HA 0.243 4.373 4.120 0.015 0.000 0.228 5 V C 2.474 178.619 176.094 0.084 0.000 1.415 5 V CA 0.207 62.544 62.300 0.063 0.000 1.285 5 V CB 0.474 32.336 31.823 0.064 0.000 1.100 5 V HN 0.172 nan 8.190 nan 0.000 0.478 6 L N 0.220 121.502 121.223 0.097 0.000 2.093 6 L HA -0.076 4.273 4.340 0.015 0.000 0.208 6 L C 2.479 179.402 176.870 0.088 0.000 1.085 6 L CA 1.637 56.545 54.840 0.114 0.000 0.755 6 L CB -0.655 41.475 42.059 0.119 0.000 0.904 6 L HN 0.284 nan 8.230 nan 0.000 0.435 7 K N 0.346 120.786 120.400 0.067 0.000 2.063 7 K HA -0.152 4.177 4.320 0.015 0.000 0.208 7 K C 1.874 178.508 176.600 0.057 0.000 1.048 7 K CA 1.556 57.874 56.287 0.053 0.000 0.928 7 K CB -0.304 32.221 32.500 0.041 0.000 0.713 7 K HN 0.453 nan 8.250 nan 0.000 0.442 8 N N 1.001 119.737 118.700 0.061 0.000 2.142 8 N HA -0.129 4.620 4.740 0.015 0.000 0.186 8 N C 2.024 177.582 175.510 0.080 0.000 1.023 8 N CA 1.143 54.230 53.050 0.061 0.000 0.852 8 N CB -0.185 38.335 38.487 0.055 0.000 0.998 8 N HN 0.173 nan 8.380 nan 0.000 0.424 9 I N 1.645 122.277 120.570 0.102 0.000 2.226 9 I HA -0.221 3.958 4.170 0.015 0.000 0.245 9 I C 2.630 178.823 176.117 0.127 0.000 1.100 9 I CA 0.786 62.173 61.300 0.145 0.000 1.374 9 I CB -0.396 37.724 38.000 0.199 0.000 1.057 9 I HN 0.070 nan 8.210 nan 0.000 0.413 10 A N 0.826 123.702 122.820 0.094 0.000 1.865 10 A HA -0.262 4.068 4.320 0.015 0.000 0.217 10 A C 1.970 179.593 177.584 0.065 0.000 1.191 10 A CA 2.221 54.299 52.037 0.069 0.000 0.623 10 A CB -0.702 18.329 19.000 0.051 0.000 0.826 10 A HN 0.359 nan 8.150 nan 0.000 0.444 11 D N -0.502 119.933 120.400 0.058 0.000 2.149 11 D HA -0.105 4.544 4.640 0.015 0.000 0.198 11 D C 2.008 178.343 176.300 0.058 0.000 0.990 11 D CA 1.884 55.912 54.000 0.047 0.000 0.839 11 D CB -0.736 40.088 40.800 0.040 0.000 0.948 11 D HN 0.451 nan 8.370 nan 0.000 0.460 12 T N 1.136 115.738 114.554 0.080 0.000 2.821 12 T HA -0.043 4.316 4.350 0.015 0.000 0.267 12 T C 2.273 177.046 174.700 0.121 0.000 1.046 12 T CA 0.482 62.639 62.100 0.096 0.000 1.139 12 T CB -0.178 68.759 68.868 0.114 0.000 0.871 12 T HN 0.126 nan 8.240 nan 0.000 0.454 13 L N 0.736 122.042 121.223 0.138 0.000 1.994 13 L HA -0.086 4.264 4.340 0.015 0.000 0.208 13 L C 2.773 179.734 176.870 0.151 0.000 1.071 13 L CA 1.482 56.441 54.840 0.200 0.000 0.745 13 L CB -0.609 41.555 42.059 0.174 0.000 0.892 13 L HN 0.286 nan 8.230 nan 0.000 0.431 14 E N 0.259 120.494 120.200 0.059 0.000 2.118 14 E HA -0.231 4.128 4.350 0.015 0.000 0.195 14 E C 2.275 178.861 176.600 -0.024 0.000 0.992 14 E CA 1.085 57.470 56.400 -0.024 0.000 0.804 14 E CB -0.195 29.494 29.700 -0.019 0.000 0.741 14 E HN 0.511 nan 8.360 nan 0.000 0.458 15 A N 2.298 125.131 122.820 0.021 0.000 1.851 15 A HA -0.220 4.109 4.320 0.015 0.000 0.216 15 A C 2.071 179.669 177.584 0.025 0.000 1.195 15 A CA 1.809 53.859 52.037 0.021 0.000 0.622 15 A CB -0.586 18.438 19.000 0.040 0.000 0.831 15 A HN 0.267 nan 8.150 nan 0.000 0.444 16 R N -0.846 119.695 120.500 0.068 0.000 2.363 16 R HA 0.213 4.563 4.340 0.015 0.000 0.236 16 R C 1.481 177.838 176.300 0.096 0.000 0.966 16 R CA 0.354 56.510 56.100 0.092 0.000 1.100 16 R CB -0.190 30.192 30.300 0.135 0.000 1.125 16 R HN 0.332 nan 8.270 nan 0.000 0.514 17 R N 2.229 122.696 120.500 -0.054 0.000 2.096 17 R HA -0.149 4.200 4.340 0.015 0.000 0.240 17 R C 0.238 176.390 176.300 -0.247 0.000 1.139 17 R CA 1.927 57.794 56.100 -0.387 0.000 0.952 17 R CB -0.042 29.998 30.300 -0.432 0.000 0.854 17 R HN 0.447 nan 8.270 nan 0.000 0.436 18 E N -0.392 119.739 120.200 -0.115 0.000 3.269 18 E HA 0.351 4.710 4.350 0.015 0.000 0.221 18 E C -0.918 175.679 176.600 -0.005 0.000 1.113 18 E CA -0.222 56.147 56.400 -0.052 0.000 1.385 18 E CB 1.085 30.743 29.700 -0.070 0.000 1.345 18 E HN 0.447 nan 8.360 nan 0.000 0.435 19 A N 0.729 123.567 122.820 0.029 0.000 2.450 19 A HA 0.798 5.128 4.320 0.015 0.000 0.281 19 A C 0.215 177.810 177.584 0.020 0.000 1.372 19 A CA -0.381 51.674 52.037 0.030 0.000 0.886 19 A CB 0.345 19.376 19.000 0.051 0.000 1.462 19 A HN 0.354 nan 8.150 nan 0.000 0.514 20 A N -0.343 122.482 122.820 0.008 0.000 2.440 20 A HA 0.519 4.848 4.320 0.015 0.000 0.251 20 A C -1.715 175.851 177.584 -0.030 0.000 1.089 20 A CA -1.011 51.012 52.037 -0.024 0.000 0.779 20 A CB -0.407 18.584 19.000 -0.016 0.000 1.022 20 A HN 0.453 nan 8.150 nan 0.000 0.492 21 P HA -0.160 nan 4.420 nan 0.000 0.217 21 P C 0.997 178.280 177.300 -0.027 0.000 1.148 21 P CA 1.224 64.249 63.100 -0.124 0.000 0.828 21 P CB 0.272 31.753 31.700 -0.364 0.000 0.783 22 Q N -1.463 118.323 119.800 -0.023 0.000 2.408 22 Q HA 0.074 4.423 4.340 0.015 0.000 0.205 22 Q C 2.083 178.099 176.000 0.028 0.000 0.919 22 Q CA 0.483 56.292 55.803 0.010 0.000 0.932 22 Q CB -0.780 27.959 28.738 0.002 0.000 1.058 22 Q HN 0.214 nan 8.270 nan 0.000 0.517 23 S N 0.253 115.969 115.700 0.026 0.000 2.359 23 S HA -0.102 4.377 4.470 0.015 0.000 0.223 23 S C 1.119 175.755 174.600 0.060 0.000 1.039 23 S CA 1.527 59.751 58.200 0.039 0.000 1.042 23 S CB 0.127 63.352 63.200 0.041 0.000 0.915 23 S HN 0.342 nan 8.310 nan 0.000 0.439 24 S N -2.800 112.946 115.700 0.078 0.000 2.752 24 S HA 0.469 4.948 4.470 0.015 0.000 0.284 24 S C -0.133 174.550 174.600 0.139 0.000 1.189 24 S CA -0.107 58.159 58.200 0.111 0.000 0.835 24 S CB 0.340 63.611 63.200 0.118 0.000 1.192 24 S HN 0.399 nan 8.310 nan 0.000 0.506 25 Y N 1.894 122.225 120.300 0.052 0.000 2.184 25 Y HA 0.062 4.621 4.550 0.014 0.000 0.290 25 Y C 1.910 177.835 175.900 0.042 0.000 1.129 25 Y CA 2.378 60.509 58.100 0.052 0.000 1.144 25 Y CB -0.877 37.617 38.460 0.057 0.000 0.995 25 Y HN 0.330 nan 8.280 nan 0.000 0.513 26 V N 1.046 120.895 119.914 -0.109 0.000 2.392 26 V HA -0.333 3.796 4.120 0.015 0.000 0.249 26 V C 2.705 178.656 176.094 -0.238 0.000 1.059 26 V CA 1.841 63.969 62.300 -0.286 0.000 1.051 26 V CB -1.731 30.085 31.823 -0.012 0.000 0.658 26 V HN 0.582 nan 8.190 nan 0.000 0.455 27 A N 0.792 123.618 122.820 0.010 0.000 1.898 27 A HA -0.177 4.152 4.320 0.015 0.000 0.216 27 A C 2.565 180.202 177.584 0.090 0.000 1.181 27 A CA 2.032 54.151 52.037 0.136 0.000 0.620 27 A CB -0.728 18.343 19.000 0.117 0.000 0.819 27 A HN 0.680 nan 8.150 nan 0.000 0.442 28 S N 0.006 115.709 115.700 0.005 0.000 2.382 28 S HA -0.109 4.370 4.470 0.015 0.000 0.228 28 S C 1.944 176.536 174.600 -0.013 0.000 1.027 28 S CA 1.367 59.587 58.200 0.032 0.000 0.991 28 S CB -0.719 62.502 63.200 0.036 0.000 0.823 28 S HN 0.434 nan 8.310 nan 0.000 0.469 29 L N -0.184 120.905 121.223 -0.222 0.000 1.976 29 L HA -0.045 4.304 4.340 0.015 0.000 0.209 29 L C 2.622 179.409 176.870 -0.137 0.000 1.071 29 L CA 1.955 56.618 54.840 -0.295 0.000 0.746 29 L CB -0.624 41.085 42.059 -0.584 0.000 0.890 29 L HN 0.302 nan 8.230 nan 0.000 0.432 30 F N -1.153 118.781 119.950 -0.028 0.000 2.154 30 F HA -0.349 4.185 4.527 0.013 0.000 0.301 30 F C 2.720 178.586 175.800 0.109 0.000 1.087 30 F CA 1.486 59.525 58.000 0.064 0.000 1.274 30 F CB -0.401 38.645 39.000 0.076 0.000 1.009 30 F HN 0.287 nan 8.300 nan 0.000 0.485 31 H N 0.858 120.044 119.070 0.193 0.000 2.395 31 H HA -0.093 4.472 4.556 0.015 0.000 0.299 31 H C 1.986 177.361 175.328 0.078 0.000 1.070 31 H CA 1.364 57.483 56.048 0.118 0.000 1.356 31 H CB 0.101 29.910 29.762 0.079 0.000 1.401 31 H HN 0.251 nan 8.280 nan 0.000 0.524 32 K N -0.039 120.354 120.400 -0.011 0.000 2.097 32 K HA 0.049 4.378 4.320 0.015 0.000 0.205 32 K C 0.857 177.402 176.600 -0.093 0.000 1.050 32 K CA 0.690 56.925 56.287 -0.086 0.000 0.938 32 K CB 0.198 32.673 32.500 -0.041 0.000 0.718 32 K HN 0.486 nan 8.250 nan 0.000 0.442 33 G N 0.246 109.009 108.800 -0.063 0.000 2.371 33 G HA2 -0.198 3.772 3.960 0.015 0.000 0.663 33 G HA3 -0.198 3.772 3.960 0.015 0.000 0.663 33 G C 0.064 174.766 174.900 -0.331 0.000 1.311 33 G CA -0.130 44.913 45.100 -0.095 0.000 0.985 33 G HN 0.114 nan 8.290 nan 0.000 0.566 34 E N -0.647 119.272 120.200 -0.468 0.000 2.058 34 E HA -0.201 4.158 4.350 0.015 0.000 0.194 34 E C 1.814 178.241 176.600 -0.288 0.000 0.997 34 E CA 2.015 58.054 56.400 -0.602 0.000 0.801 34 E CB -0.123 29.399 29.700 -0.297 0.000 0.746 34 E HN 0.452 nan 8.360 nan 0.000 0.450 35 D N 0.201 120.505 120.400 -0.159 0.000 2.104 35 D HA -0.175 4.474 4.640 0.015 0.000 0.194 35 D C 1.844 178.081 176.300 -0.105 0.000 0.994 35 D CA 1.624 55.565 54.000 -0.099 0.000 0.830 35 D CB -0.518 40.246 40.800 -0.060 0.000 0.959 35 D HN 0.326 nan 8.370 nan 0.000 0.452 36 A N 0.339 123.088 122.820 -0.117 0.000 1.978 36 A HA -0.160 4.169 4.320 0.015 0.000 0.220 36 A C 2.354 179.865 177.584 -0.122 0.000 1.170 36 A CA 1.046 53.022 52.037 -0.102 0.000 0.636 36 A CB -0.678 18.265 19.000 -0.095 0.000 0.810 36 A HN 0.253 nan 8.150 nan 0.000 0.448 37 I N -0.718 119.746 120.570 -0.177 0.000 2.333 37 I HA -0.174 4.005 4.170 0.015 0.000 0.246 37 I C 2.227 178.279 176.117 -0.108 0.000 1.106 37 I CA 0.764 61.965 61.300 -0.165 0.000 1.411 37 I CB -0.266 37.580 38.000 -0.258 0.000 1.082 37 I HN 0.258 nan 8.210 nan 0.000 0.420 38 L N 0.449 121.608 121.223 -0.106 0.000 2.141 38 L HA -0.176 4.174 4.340 0.015 0.000 0.209 38 L C 2.616 179.454 176.870 -0.054 0.000 1.094 38 L CA 1.110 55.914 54.840 -0.060 0.000 0.763 38 L CB -0.602 41.429 42.059 -0.046 0.000 0.908 38 L HN 0.185 nan 8.230 nan 0.000 0.437 39 K N 0.414 120.775 120.400 -0.064 0.000 2.009 39 K HA -0.233 4.096 4.320 0.015 0.000 0.210 39 K C 2.185 178.740 176.600 -0.076 0.000 1.049 39 K CA 1.424 57.677 56.287 -0.056 0.000 0.929 39 K CB -0.166 32.303 32.500 -0.052 0.000 0.714 39 K HN 0.038 nan 8.250 nan 0.000 0.440 40 K N 1.054 121.382 120.400 -0.120 0.000 2.057 40 K HA -0.092 4.237 4.320 0.015 0.000 0.207 40 K C 2.018 178.504 176.600 -0.191 0.000 1.049 40 K CA 0.859 57.006 56.287 -0.234 0.000 0.931 40 K CB -0.337 31.903 32.500 -0.433 0.000 0.714 40 K HN -0.093 nan 8.250 nan 0.000 0.440 41 V N 0.659 120.520 119.914 -0.087 0.000 2.287 41 V HA -0.289 3.840 4.120 0.015 0.000 0.248 41 V C 2.261 178.353 176.094 -0.003 0.000 1.053 41 V CA 2.104 64.403 62.300 -0.002 0.000 1.027 41 V CB -0.890 30.949 31.823 0.027 0.000 0.646 41 V HN 0.452 nan 8.190 nan 0.000 0.447 42 A N -0.550 122.260 122.820 -0.017 0.000 1.902 42 A HA -0.283 4.046 4.320 0.015 0.000 0.217 42 A C 2.290 179.866 177.584 -0.012 0.000 1.181 42 A CA 2.052 54.084 52.037 -0.009 0.000 0.623 42 A CB -0.538 18.455 19.000 -0.012 0.000 0.818 42 A HN 0.651 nan 8.150 nan 0.000 0.443 43 E N -0.321 119.859 120.200 -0.032 0.000 2.038 43 E HA -0.240 4.119 4.350 0.015 0.000 0.195 43 E C 1.784 178.372 176.600 -0.022 0.000 1.000 43 E CA 1.449 57.830 56.400 -0.031 0.000 0.803 43 E CB -0.128 29.540 29.700 -0.054 0.000 0.750 43 E HN 0.531 nan 8.360 nan 0.000 0.448 44 E N 0.222 120.406 120.200 -0.026 0.000 2.153 44 E HA -0.164 4.196 4.350 0.015 0.000 0.194 44 E C 1.865 178.473 176.600 0.013 0.000 0.988 44 E CA 0.967 57.367 56.400 -0.000 0.000 0.811 44 E CB -0.320 29.408 29.700 0.047 0.000 0.746 44 E HN 0.397 nan 8.360 nan 0.000 0.466 45 A N 1.454 124.288 122.820 0.024 0.000 1.898 45 A HA -0.016 4.313 4.320 0.015 0.000 0.216 45 A C 2.418 180.012 177.584 0.017 0.000 1.181 45 A CA 1.868 53.925 52.037 0.032 0.000 0.620 45 A CB -0.499 18.522 19.000 0.035 0.000 0.819 45 A HN 0.268 nan 8.150 nan 0.000 0.442 46 A N -0.481 122.345 122.820 0.009 0.000 1.930 46 A HA -0.121 4.208 4.320 0.015 0.000 0.217 46 A C 1.946 179.534 177.584 0.007 0.000 1.175 46 A CA 1.825 53.867 52.037 0.009 0.000 0.627 46 A CB -0.460 18.545 19.000 0.007 0.000 0.815 46 A HN 0.579 nan 8.150 nan 0.000 0.443 47 E N -0.803 119.395 120.200 -0.003 0.000 2.150 47 E HA -0.110 4.249 4.350 0.015 0.000 0.193 47 E C 1.919 178.489 176.600 -0.050 0.000 0.985 47 E CA 1.516 57.907 56.400 -0.014 0.000 0.814 47 E CB -0.148 29.530 29.700 -0.037 0.000 0.752 47 E HN 0.547 nan 8.360 nan 0.000 0.466 48 T N 0.646 115.173 114.554 -0.045 0.000 2.788 48 T HA -0.090 4.269 4.350 0.015 0.000 0.268 48 T C 0.673 175.365 174.700 -0.013 0.000 1.044 48 T CA 0.332 62.406 62.100 -0.044 0.000 1.139 48 T CB -0.072 68.791 68.868 -0.008 0.000 0.867 48 T HN -0.016 nan 8.240 nan 0.000 0.454 52 S N 0.139 115.852 115.700 0.022 0.000 2.370 52 S HA -0.200 4.279 4.470 0.015 0.000 0.226 52 S C 2.009 176.622 174.600 0.021 0.000 1.033 52 S CA 2.333 60.544 58.200 0.017 0.000 1.011 52 S CB -0.251 62.957 63.200 0.013 0.000 0.852 52 S HN 0.369 nan 8.310 nan 0.000 0.457 53 K N 1.284 121.698 120.400 0.023 0.000 2.057 53 K HA 0.008 4.337 4.320 0.015 0.000 0.207 53 K C 1.356 177.968 176.600 0.021 0.000 1.049 53 K CA 1.589 57.888 56.287 0.020 0.000 0.931 53 K CB -0.414 32.098 32.500 0.020 0.000 0.714 53 K HN 0.330 nan 8.250 nan 0.000 0.440 54 D N -0.063 120.354 120.400 0.029 0.000 2.363 54 D HA -0.020 4.629 4.640 0.015 0.000 0.226 54 D C 0.069 176.383 176.300 0.022 0.000 1.020 54 D CA 0.287 54.302 54.000 0.025 0.000 0.892 54 D CB 0.200 41.020 40.800 0.033 0.000 0.900 54 D HN 0.002 nan 8.370 nan 0.000 0.531 55 K N 0.202 120.615 120.400 0.023 0.000 3.193 55 K HA -0.199 4.130 4.320 0.015 0.000 0.294 55 K C -0.269 176.344 176.600 0.022 0.000 1.185 55 K CA 0.719 57.017 56.287 0.018 0.000 0.866 55 K CB -1.161 31.346 32.500 0.011 0.000 1.227 55 K HN 0.059 nan 8.250 nan 0.000 0.467 56 D N 0.800 121.222 120.400 0.037 0.000 2.600 56 D HA 0.054 4.703 4.640 0.015 0.000 0.226 56 D C 0.659 176.991 176.300 0.053 0.000 1.119 56 D CA 0.161 54.190 54.000 0.047 0.000 1.051 56 D CB 0.234 41.077 40.800 0.073 0.000 1.106 56 D HN 0.235 nan 8.370 nan 0.000 0.491 57 K N 0.977 121.393 120.400 0.026 0.000 2.228 57 K HA -0.188 4.141 4.320 0.015 0.000 0.205 57 K C 1.600 178.207 176.600 0.011 0.000 1.045 57 K CA 0.816 57.110 56.287 0.012 0.000 0.931 57 K CB 0.235 32.736 32.500 0.002 0.000 0.727 57 K HN 0.297 nan 8.250 nan 0.000 0.458 58 L N -0.078 121.161 121.223 0.027 0.000 2.131 58 L HA -0.117 4.232 4.340 0.015 0.000 0.206 58 L C 2.371 179.279 176.870 0.063 0.000 1.087 58 L CA 1.515 56.370 54.840 0.026 0.000 0.767 58 L CB -0.474 41.598 42.059 0.021 0.000 0.917 58 L HN 0.297 nan 8.230 nan 0.000 0.441 59 H N -1.257 117.795 119.070 -0.030 0.000 2.428 59 H HA -0.132 4.433 4.556 0.016 0.000 0.296 59 H C 2.177 177.485 175.328 -0.032 0.000 1.062 59 H CA 1.102 57.132 56.048 -0.030 0.000 1.350 59 H CB 0.418 30.166 29.762 -0.022 0.000 1.403 59 H HN 0.197 nan 8.280 nan 0.000 0.533 60 L N 0.878 122.083 121.223 -0.030 0.000 1.989 60 L HA -0.176 4.173 4.340 0.015 0.000 0.211 60 L C 2.411 179.207 176.870 -0.125 0.000 1.071 60 L CA 1.394 56.178 54.840 -0.093 0.000 0.749 60 L CB -0.927 41.108 42.059 -0.039 0.000 0.890 60 L HN 0.092 nan 8.230 nan 0.000 0.431 61 V N 0.191 120.045 119.914 -0.099 0.000 2.407 61 V HA -0.265 3.864 4.120 0.015 0.000 0.248 61 V C 2.747 178.753 176.094 -0.148 0.000 1.055 61 V CA 1.978 64.200 62.300 -0.131 0.000 1.049 61 V CB -0.794 30.968 31.823 -0.103 0.000 0.662 61 V HN 0.467 nan 8.190 nan 0.000 0.455 62 R N -0.244 120.187 120.500 -0.115 0.000 2.092 62 R HA -0.119 4.230 4.340 0.015 0.000 0.231 62 R C 2.276 178.496 176.300 -0.134 0.000 1.119 62 R CA 1.209 57.247 56.100 -0.104 0.000 0.970 62 R CB -0.290 29.987 30.300 -0.038 0.000 0.864 62 R HN 0.519 nan 8.270 nan 0.000 0.440 63 E N 0.562 120.639 120.200 -0.205 0.000 2.046 63 E HA -0.078 4.281 4.350 0.015 0.000 0.190 63 E C 2.248 178.788 176.600 -0.099 0.000 0.982 63 E CA 0.731 57.024 56.400 -0.178 0.000 0.800 63 E CB -0.394 29.136 29.700 -0.283 0.000 0.756 63 E HN 0.049 nan 8.360 nan 0.000 0.449 64 V N 1.900 121.729 119.914 -0.142 0.000 2.453 64 V HA -0.282 3.847 4.120 0.015 0.000 0.252 64 V C 2.379 178.297 176.094 -0.293 0.000 1.068 64 V CA 1.889 64.085 62.300 -0.172 0.000 1.070 64 V CB -0.822 30.850 31.823 -0.252 0.000 0.664 64 V HN 0.253 nan 8.190 nan 0.000 0.461 65 A N -0.477 122.183 122.820 -0.265 0.000 1.897 65 A HA -0.233 4.096 4.320 0.015 0.000 0.215 65 A C 2.088 179.696 177.584 0.041 0.000 1.181 65 A CA 1.825 53.739 52.037 -0.206 0.000 0.620 65 A CB -0.588 18.307 19.000 -0.175 0.000 0.821 65 A HN 0.516 nan 8.150 nan 0.000 0.443 66 D N -0.655 119.785 120.400 0.067 0.000 2.178 66 D HA -0.107 4.542 4.640 0.015 0.000 0.202 66 D C 1.767 178.312 176.300 0.409 0.000 0.974 66 D CA 0.926 55.066 54.000 0.234 0.000 0.841 66 D CB -0.142 40.758 40.800 0.167 0.000 0.953 66 D HN 0.281 nan 8.370 nan 0.000 0.478 67 L N -0.515 120.874 121.223 0.278 0.000 1.988 67 L HA -0.081 4.268 4.340 0.015 0.000 0.207 67 L C 1.848 178.976 176.870 0.429 0.000 1.071 67 L CA 1.563 56.594 54.840 0.318 0.000 0.744 67 L CB -0.915 41.302 42.059 0.264 0.000 0.893 67 L HN 0.080 nan 8.230 nan 0.000 0.433 68 W N -0.658 120.717 121.300 0.125 0.000 2.338 68 W HA -0.247 4.421 4.660 0.012 0.000 0.304 68 W C 2.630 179.216 176.519 0.112 0.000 1.212 68 W CA 1.491 58.897 57.345 0.101 0.000 1.264 68 W CB -1.469 28.044 29.460 0.089 0.000 1.142 68 W HN 0.280 nan 8.180 nan 0.000 0.512 69 F N 0.523 120.622 119.950 0.248 0.000 2.069 69 F HA -0.269 4.265 4.527 0.012 0.000 0.298 69 F C 2.408 178.189 175.800 -0.032 0.000 1.113 69 F CA 2.486 60.523 58.000 0.062 0.000 1.214 69 F CB -0.947 38.020 39.000 -0.055 0.000 0.978 69 F HN -0.089 nan 8.300 nan 0.000 0.474 70 H N -1.001 118.106 119.070 0.062 0.000 2.457 70 H HA -0.002 4.564 4.556 0.017 0.000 0.294 70 H C 1.384 176.652 175.328 -0.100 0.000 1.064 70 H CA 1.141 57.135 56.048 -0.089 0.000 1.330 70 H CB -0.592 29.206 29.762 0.060 0.000 1.395 70 H HN 0.146 nan 8.280 nan 0.000 0.541 74 L N 1.013 122.227 121.223 -0.014 0.000 1.994 74 L HA -0.024 4.325 4.340 0.015 0.000 0.208 74 L C 2.175 179.145 176.870 0.167 0.000 1.071 74 L CA 2.419 57.296 54.840 0.061 0.000 0.745 74 L CB -0.534 41.563 42.059 0.065 0.000 0.892 74 L HN 0.370 nan 8.230 nan 0.000 0.431 75 L N -1.039 120.266 121.223 0.136 0.000 2.013 75 L HA -0.293 4.056 4.340 0.015 0.000 0.212 75 L C 2.384 179.339 176.870 0.141 0.000 1.073 75 L CA 2.043 56.971 54.840 0.146 0.000 0.753 75 L CB -1.178 40.922 42.059 0.069 0.000 0.890 75 L HN 0.323 nan 8.230 nan 0.000 0.432 76 T N -1.557 113.077 114.554 0.134 0.000 2.788 76 T HA -0.260 4.099 4.350 0.015 0.000 0.268 76 T C 1.655 176.392 174.700 0.062 0.000 1.044 76 T CA 1.357 63.522 62.100 0.108 0.000 1.139 76 T CB -0.351 68.635 68.868 0.196 0.000 0.867 76 T HN 0.358 nan 8.240 nan 0.000 0.454 77 Y N 1.224 121.547 120.300 0.038 0.000 2.293 77 Y HA -0.129 4.429 4.550 0.014 0.000 0.291 77 Y C 1.913 177.675 175.900 -0.230 0.000 1.137 77 Y CA 1.260 59.298 58.100 -0.103 0.000 1.202 77 Y CB -0.088 38.330 38.460 -0.069 0.000 0.990 77 Y HN 0.317 nan 8.280 nan 0.000 0.537 78 H N -0.247 118.884 119.070 0.101 0.000 2.537 78 H HA 0.260 4.824 4.556 0.014 0.000 0.295 78 H C 1.640 176.940 175.328 -0.048 0.000 1.054 78 H CA 0.293 56.345 56.048 0.006 0.000 1.156 78 H CB -0.307 29.505 29.762 0.083 0.000 1.468 78 H HN 0.477 nan 8.280 nan 0.000 0.551 79 G N 1.209 110.004 108.800 -0.007 0.000 2.225 79 G HA2 -0.280 3.689 3.960 0.015 0.000 0.267 79 G HA3 -0.280 3.689 3.960 0.015 0.000 0.267 79 G C 0.179 175.085 174.900 0.008 0.000 1.024 79 G CA 0.639 45.722 45.100 -0.029 0.000 0.784 79 G HN 0.329 nan 8.290 nan 0.000 0.507 80 L N -1.611 119.637 121.223 0.043 0.000 2.391 80 L HA 0.972 5.321 4.340 0.015 0.000 0.266 80 L C 0.814 177.701 176.870 0.029 0.000 1.035 80 L CA -1.428 53.433 54.840 0.035 0.000 0.877 80 L CB 1.502 43.593 42.059 0.053 0.000 1.504 80 L HN 0.449 nan 8.230 nan 0.000 0.503 81 R N -1.909 118.604 120.500 0.021 0.000 2.690 81 R HA 0.365 4.714 4.340 0.015 0.000 0.269 81 R C -2.793 173.511 176.300 0.007 0.000 1.037 81 R CA -1.501 54.609 56.100 0.017 0.000 0.877 81 R CB 0.639 30.949 30.300 0.016 0.000 1.255 81 R HN 0.072 nan 8.270 nan 0.000 0.467 82 P HA -0.303 nan 4.420 nan 0.000 0.222 82 P C 0.445 177.738 177.300 -0.012 0.000 1.159 82 P CA 2.007 65.104 63.100 -0.006 0.000 0.920 82 P CB 0.125 31.836 31.700 0.019 0.000 0.793 83 E N -0.869 119.333 120.200 0.004 0.000 2.147 83 E HA -0.217 4.142 4.350 0.015 0.000 0.199 83 E C 1.755 178.356 176.600 0.001 0.000 1.005 83 E CA 1.521 57.925 56.400 0.006 0.000 0.810 83 E CB -0.848 28.860 29.700 0.014 0.000 0.736 83 E HN 0.387 nan 8.360 nan 0.000 0.460 84 D N -0.177 120.221 120.400 -0.004 0.000 2.104 84 D HA -0.138 4.511 4.640 0.015 0.000 0.194 84 D C 2.026 178.314 176.300 -0.019 0.000 0.994 84 D CA 1.235 55.230 54.000 -0.008 0.000 0.830 84 D CB -0.272 40.523 40.800 -0.008 0.000 0.959 84 D HN 0.095 nan 8.370 nan 0.000 0.452 85 V N 1.254 121.145 119.914 -0.037 0.000 2.358 85 V HA -0.131 3.998 4.120 0.015 0.000 0.246 85 V C 1.644 177.701 176.094 -0.062 0.000 1.047 85 V CA 0.708 62.968 62.300 -0.067 0.000 1.035 85 V CB -0.361 31.394 31.823 -0.114 0.000 0.658 85 V HN -0.040 nan 8.190 nan 0.000 0.452 89 L N 0.852 122.083 121.223 0.013 0.000 2.093 89 L HA -0.016 4.333 4.340 0.015 0.000 0.208 89 L C 2.482 179.404 176.870 0.087 0.000 1.085 89 L CA 1.815 56.669 54.840 0.022 0.000 0.755 89 L CB -0.407 41.648 42.059 -0.007 0.000 0.904 89 L HN 0.367 nan 8.230 nan 0.000 0.435 90 H N -0.093 118.967 119.070 -0.018 0.000 2.326 90 H HA -0.185 4.377 4.556 0.011 0.000 0.301 90 H C 2.497 177.820 175.328 -0.008 0.000 1.081 90 H CA 1.250 57.292 56.048 -0.009 0.000 1.334 90 H CB 0.272 30.030 29.762 -0.007 0.000 1.385 90 H HN 0.124 nan 8.280 nan 0.000 0.504 91 R N 0.470 120.946 120.500 -0.041 0.000 2.139 91 R HA -0.143 4.206 4.340 0.015 0.000 0.243 91 R C 2.166 178.432 176.300 -0.056 0.000 1.145 91 R CA 1.400 57.428 56.100 -0.121 0.000 0.976 91 R CB 0.085 30.338 30.300 -0.079 0.000 0.866 91 R HN 0.409 nan 8.270 nan 0.000 0.449 92 R N 0.224 120.719 120.500 -0.007 0.000 2.062 92 R HA -0.004 4.345 4.340 0.015 0.000 0.213 92 R C 0.228 176.541 176.300 0.021 0.000 1.214 92 R CA 0.651 56.752 56.100 0.002 0.000 0.951 92 R CB -0.366 29.938 30.300 0.007 0.000 0.804 92 R HN 0.018 nan 8.270 nan 0.000 0.473 93 E N 0.611 120.836 120.200 0.042 0.000 2.220 93 E HA 0.283 4.642 4.350 0.015 0.000 0.272 93 E C 0.034 176.689 176.600 0.091 0.000 1.099 93 E CA 0.898 57.329 56.400 0.052 0.000 0.907 93 E CB 0.758 30.486 29.700 0.047 0.000 1.022 93 E HN 0.569 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.844 108.800 0.073 0.000 5.446 94 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 94 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 94 G CA 0.000 45.160 45.100 0.099 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925