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_D 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 0.000 176.326 176.300 0.043 0.000 2.045 4 D CA 0.000 54.022 54.000 0.036 0.000 0.868 4 D CB 0.000 40.824 40.800 0.039 0.000 0.688 5 V N 0.473 120.421 119.914 0.057 0.000 3.161 5 V HA 0.241 4.362 4.120 0.001 0.000 0.228 5 V C 2.474 178.620 176.094 0.086 0.000 1.415 5 V CA 0.201 62.540 62.300 0.065 0.000 1.285 5 V CB 0.466 32.330 31.823 0.067 0.000 1.100 5 V HN 0.173 nan 8.190 nan 0.000 0.478 6 L N 0.210 121.491 121.223 0.098 0.000 2.093 6 L HA -0.067 4.274 4.340 0.001 0.000 0.208 6 L C 2.475 179.397 176.870 0.086 0.000 1.085 6 L CA 1.600 56.508 54.840 0.113 0.000 0.755 6 L CB -0.662 41.465 42.059 0.115 0.000 0.904 6 L HN 0.285 nan 8.230 nan 0.000 0.435 7 K N 0.392 120.831 120.400 0.065 0.000 2.063 7 K HA -0.150 4.170 4.320 0.001 0.000 0.208 7 K C 1.870 178.504 176.600 0.056 0.000 1.048 7 K CA 1.566 57.884 56.287 0.052 0.000 0.928 7 K CB -0.311 32.213 32.500 0.040 0.000 0.713 7 K HN 0.458 nan 8.250 nan 0.000 0.442 8 N N 1.028 119.764 118.700 0.061 0.000 2.120 8 N HA -0.132 4.608 4.740 0.001 0.000 0.188 8 N C 2.032 177.591 175.510 0.081 0.000 1.024 8 N CA 1.156 54.243 53.050 0.061 0.000 0.852 8 N CB -0.202 38.319 38.487 0.056 0.000 1.003 8 N HN 0.173 nan 8.380 nan 0.000 0.424 9 I N 1.670 122.302 120.570 0.104 0.000 2.226 9 I HA -0.224 3.947 4.170 0.001 0.000 0.245 9 I C 2.646 178.839 176.117 0.126 0.000 1.100 9 I CA 0.807 62.196 61.300 0.148 0.000 1.374 9 I CB -0.420 37.703 38.000 0.205 0.000 1.057 9 I HN 0.070 nan 8.210 nan 0.000 0.413 10 A N 0.860 123.735 122.820 0.092 0.000 1.865 10 A HA -0.267 4.054 4.320 0.001 0.000 0.217 10 A C 1.976 179.599 177.584 0.065 0.000 1.191 10 A CA 2.257 54.334 52.037 0.067 0.000 0.623 10 A CB -0.721 18.309 19.000 0.049 0.000 0.826 10 A HN 0.363 nan 8.150 nan 0.000 0.444 11 D N -0.523 119.912 120.400 0.059 0.000 2.149 11 D HA -0.106 4.535 4.640 0.001 0.000 0.198 11 D C 2.017 178.354 176.300 0.061 0.000 0.990 11 D CA 1.897 55.926 54.000 0.049 0.000 0.839 11 D CB -0.743 40.082 40.800 0.042 0.000 0.948 11 D HN 0.456 nan 8.370 nan 0.000 0.460 12 T N 1.142 115.745 114.554 0.082 0.000 2.821 12 T HA -0.044 4.306 4.350 0.001 0.000 0.267 12 T C 2.276 177.051 174.700 0.125 0.000 1.046 12 T CA 0.484 62.643 62.100 0.098 0.000 1.139 12 T CB -0.178 68.759 68.868 0.116 0.000 0.871 12 T HN 0.126 nan 8.240 nan 0.000 0.454 13 L N 0.729 122.036 121.223 0.141 0.000 2.005 13 L HA -0.082 4.258 4.340 0.001 0.000 0.207 13 L C 2.772 179.747 176.870 0.176 0.000 1.072 13 L CA 1.473 56.436 54.840 0.205 0.000 0.744 13 L CB -0.603 41.558 42.059 0.171 0.000 0.895 13 L HN 0.282 nan 8.230 nan 0.000 0.433 14 E N 0.254 120.500 120.200 0.076 0.000 2.110 14 E HA -0.228 4.123 4.350 0.001 0.000 0.193 14 E C 2.277 178.870 176.600 -0.013 0.000 0.988 14 E CA 1.077 57.472 56.400 -0.008 0.000 0.804 14 E CB -0.190 29.504 29.700 -0.010 0.000 0.745 14 E HN 0.510 nan 8.360 nan 0.000 0.458 15 A N 2.287 125.124 122.820 0.029 0.000 1.851 15 A HA -0.216 4.104 4.320 0.001 0.000 0.216 15 A C 2.071 179.673 177.584 0.030 0.000 1.195 15 A CA 1.779 53.832 52.037 0.027 0.000 0.622 15 A CB -0.571 18.454 19.000 0.043 0.000 0.831 15 A HN 0.263 nan 8.150 nan 0.000 0.444 16 R N -0.859 119.687 120.500 0.076 0.000 2.391 16 R HA 0.214 4.554 4.340 0.001 0.000 0.249 16 R C 1.481 177.845 176.300 0.107 0.000 0.957 16 R CA 0.339 56.498 56.100 0.098 0.000 1.093 16 R CB -0.184 30.198 30.300 0.138 0.000 1.156 16 R HN 0.325 nan 8.270 nan 0.000 0.526 17 R N 2.235 122.713 120.500 -0.037 0.000 2.094 17 R HA -0.152 4.189 4.340 0.001 0.000 0.239 17 R C 0.239 176.389 176.300 -0.250 0.000 1.137 17 R CA 1.946 57.820 56.100 -0.376 0.000 0.943 17 R CB -0.062 29.984 30.300 -0.423 0.000 0.850 17 R HN 0.449 nan 8.270 nan 0.000 0.433 18 E N -0.377 119.752 120.200 -0.119 0.000 3.269 18 E HA 0.352 4.703 4.350 0.001 0.000 0.221 18 E C -0.916 175.678 176.600 -0.010 0.000 1.113 18 E CA -0.221 56.144 56.400 -0.058 0.000 1.385 18 E CB 1.073 30.727 29.700 -0.075 0.000 1.345 18 E HN 0.449 nan 8.360 nan 0.000 0.435 19 A N 0.725 123.559 122.820 0.024 0.000 2.517 19 A HA 0.801 5.121 4.320 0.001 0.000 0.280 19 A C 0.196 177.788 177.584 0.014 0.000 1.353 19 A CA -0.393 51.660 52.037 0.026 0.000 0.907 19 A CB 0.361 19.390 19.000 0.049 0.000 1.495 19 A HN 0.355 nan 8.150 nan 0.000 0.506 20 A N -0.329 122.493 122.820 0.004 0.000 2.440 20 A HA 0.518 4.839 4.320 0.001 0.000 0.251 20 A C -1.718 175.843 177.584 -0.037 0.000 1.089 20 A CA -1.004 51.015 52.037 -0.029 0.000 0.779 20 A CB -0.409 18.579 19.000 -0.019 0.000 1.022 20 A HN 0.453 nan 8.150 nan 0.000 0.492 21 P HA -0.161 nan 4.420 nan 0.000 0.217 21 P C 1.012 178.293 177.300 -0.032 0.000 1.148 21 P CA 1.223 64.241 63.100 -0.138 0.000 0.828 21 P CB 0.269 31.736 31.700 -0.389 0.000 0.783 22 Q N -1.404 118.380 119.800 -0.027 0.000 2.408 22 Q HA 0.062 4.402 4.340 0.001 0.000 0.205 22 Q C 2.090 178.106 176.000 0.027 0.000 0.919 22 Q CA 0.518 56.326 55.803 0.009 0.000 0.932 22 Q CB -0.811 27.928 28.738 0.002 0.000 1.058 22 Q HN 0.222 nan 8.270 nan 0.000 0.517 23 S N 0.235 115.949 115.700 0.024 0.000 2.359 23 S HA -0.107 4.363 4.470 0.001 0.000 0.223 23 S C 1.132 175.767 174.600 0.059 0.000 1.039 23 S CA 1.555 59.778 58.200 0.038 0.000 1.042 23 S CB 0.119 63.343 63.200 0.040 0.000 0.915 23 S HN 0.340 nan 8.310 nan 0.000 0.439 24 S N -2.782 112.965 115.700 0.077 0.000 2.752 24 S HA 0.471 4.942 4.470 0.001 0.000 0.284 24 S C -0.128 174.556 174.600 0.139 0.000 1.189 24 S CA -0.085 58.181 58.200 0.111 0.000 0.835 24 S CB 0.344 63.614 63.200 0.118 0.000 1.192 24 S HN 0.411 nan 8.310 nan 0.000 0.506 25 Y N 1.849 122.180 120.300 0.050 0.000 2.184 25 Y HA 0.069 4.619 4.550 0.000 0.000 0.290 25 Y C 1.904 177.829 175.900 0.041 0.000 1.129 25 Y CA 2.360 60.490 58.100 0.051 0.000 1.144 25 Y CB -0.853 37.640 38.460 0.054 0.000 0.995 25 Y HN 0.331 nan 8.280 nan 0.000 0.513 26 V N 1.068 120.927 119.914 -0.092 0.000 2.392 26 V HA -0.337 3.784 4.120 0.001 0.000 0.249 26 V C 2.707 178.664 176.094 -0.228 0.000 1.059 26 V CA 1.848 63.981 62.300 -0.277 0.000 1.051 26 V CB -1.735 30.078 31.823 -0.017 0.000 0.658 26 V HN 0.584 nan 8.190 nan 0.000 0.455 27 A N 0.811 123.641 122.820 0.015 0.000 1.898 27 A HA -0.182 4.139 4.320 0.001 0.000 0.216 27 A C 2.568 180.210 177.584 0.097 0.000 1.181 27 A CA 2.079 54.199 52.037 0.140 0.000 0.620 27 A CB -0.743 18.325 19.000 0.114 0.000 0.819 27 A HN 0.681 nan 8.150 nan 0.000 0.442 28 S N 0.005 115.711 115.700 0.009 0.000 2.382 28 S HA -0.108 4.362 4.470 0.001 0.000 0.228 28 S C 1.948 176.545 174.600 -0.005 0.000 1.027 28 S CA 1.362 59.584 58.200 0.035 0.000 0.991 28 S CB -0.730 62.490 63.200 0.033 0.000 0.823 28 S HN 0.433 nan 8.310 nan 0.000 0.469 29 L N -0.153 120.943 121.223 -0.211 0.000 1.970 29 L HA -0.054 4.287 4.340 0.001 0.000 0.212 29 L C 2.629 179.439 176.870 -0.100 0.000 1.071 29 L CA 1.988 56.664 54.840 -0.274 0.000 0.751 29 L CB -0.638 41.086 42.059 -0.559 0.000 0.889 29 L HN 0.307 nan 8.230 nan 0.000 0.432 30 F N -1.170 118.761 119.950 -0.031 0.000 2.154 30 F HA -0.347 4.181 4.527 0.001 0.000 0.301 30 F C 2.711 178.577 175.800 0.110 0.000 1.087 30 F CA 1.423 59.460 58.000 0.062 0.000 1.274 30 F CB -0.391 38.654 39.000 0.075 0.000 1.009 30 F HN 0.293 nan 8.300 nan 0.000 0.485 31 H N 0.856 120.043 119.070 0.194 0.000 2.395 31 H HA -0.095 4.461 4.556 0.001 0.000 0.299 31 H C 2.011 177.385 175.328 0.078 0.000 1.070 31 H CA 1.355 57.472 56.048 0.116 0.000 1.356 31 H CB 0.101 29.909 29.762 0.077 0.000 1.401 31 H HN 0.247 nan 8.280 nan 0.000 0.524 32 K N -0.027 120.372 120.400 -0.003 0.000 2.097 32 K HA 0.038 4.359 4.320 0.001 0.000 0.205 32 K C 0.869 177.417 176.600 -0.087 0.000 1.050 32 K CA 0.723 56.961 56.287 -0.081 0.000 0.938 32 K CB 0.163 32.639 32.500 -0.040 0.000 0.718 32 K HN 0.494 nan 8.250 nan 0.000 0.442 33 G N 0.189 108.955 108.800 -0.056 0.000 2.384 33 G HA2 -0.201 3.759 3.960 0.001 0.000 0.668 33 G HA3 -0.201 3.759 3.960 0.001 0.000 0.668 33 G C 0.094 174.794 174.900 -0.333 0.000 1.280 33 G CA -0.105 44.941 45.100 -0.091 0.000 0.992 33 G HN 0.131 nan 8.290 nan 0.000 0.512 34 E N -0.641 119.279 120.200 -0.466 0.000 2.049 34 E HA -0.210 4.140 4.350 0.001 0.000 0.198 34 E C 1.845 178.276 176.600 -0.281 0.000 1.007 34 E CA 2.082 58.127 56.400 -0.592 0.000 0.809 34 E CB -0.137 29.406 29.700 -0.262 0.000 0.749 34 E HN 0.453 nan 8.360 nan 0.000 0.450 35 D N 0.179 120.488 120.400 -0.152 0.000 2.106 35 D HA -0.191 4.450 4.640 0.001 0.000 0.191 35 D C 1.851 178.091 176.300 -0.100 0.000 0.997 35 D CA 1.681 55.626 54.000 -0.093 0.000 0.834 35 D CB -0.555 40.212 40.800 -0.056 0.000 0.956 35 D HN 0.341 nan 8.370 nan 0.000 0.448 36 A N 0.294 123.047 122.820 -0.112 0.000 1.978 36 A HA -0.171 4.150 4.320 0.001 0.000 0.220 36 A C 2.362 179.876 177.584 -0.116 0.000 1.170 36 A CA 1.107 53.086 52.037 -0.097 0.000 0.636 36 A CB -0.689 18.255 19.000 -0.094 0.000 0.810 36 A HN 0.263 nan 8.150 nan 0.000 0.448 37 I N -0.761 119.708 120.570 -0.169 0.000 2.333 37 I HA -0.167 4.003 4.170 0.001 0.000 0.246 37 I C 2.226 178.283 176.117 -0.099 0.000 1.106 37 I CA 0.749 61.956 61.300 -0.155 0.000 1.411 37 I CB -0.260 37.590 38.000 -0.250 0.000 1.082 37 I HN 0.256 nan 8.210 nan 0.000 0.420 38 L N 0.464 121.628 121.223 -0.097 0.000 2.141 38 L HA -0.175 4.165 4.340 0.001 0.000 0.209 38 L C 2.608 179.449 176.870 -0.048 0.000 1.094 38 L CA 1.101 55.910 54.840 -0.052 0.000 0.763 38 L CB -0.593 41.443 42.059 -0.039 0.000 0.908 38 L HN 0.189 nan 8.230 nan 0.000 0.437 39 K N 0.400 120.765 120.400 -0.058 0.000 2.032 39 K HA -0.230 4.091 4.320 0.001 0.000 0.209 39 K C 2.183 178.741 176.600 -0.070 0.000 1.048 39 K CA 1.399 57.655 56.287 -0.051 0.000 0.927 39 K CB -0.146 32.326 32.500 -0.047 0.000 0.712 39 K HN 0.039 nan 8.250 nan 0.000 0.441 40 K N 1.020 121.353 120.400 -0.111 0.000 2.057 40 K HA -0.084 4.237 4.320 0.001 0.000 0.207 40 K C 1.997 178.489 176.600 -0.181 0.000 1.049 40 K CA 0.808 56.964 56.287 -0.219 0.000 0.931 40 K CB -0.282 31.968 32.500 -0.417 0.000 0.714 40 K HN -0.096 nan 8.250 nan 0.000 0.440 41 V N 0.636 120.501 119.914 -0.082 0.000 2.295 41 V HA -0.272 3.848 4.120 0.001 0.000 0.246 41 V C 2.255 178.348 176.094 -0.001 0.000 1.049 41 V CA 2.061 64.360 62.300 -0.001 0.000 1.024 41 V CB -0.864 30.976 31.823 0.029 0.000 0.648 41 V HN 0.434 nan 8.190 nan 0.000 0.447 42 A N -0.439 122.372 122.820 -0.015 0.000 1.902 42 A HA -0.267 4.054 4.320 0.001 0.000 0.217 42 A C 2.287 179.865 177.584 -0.011 0.000 1.181 42 A CA 1.951 53.984 52.037 -0.006 0.000 0.623 42 A CB -0.516 18.478 19.000 -0.010 0.000 0.818 42 A HN 0.643 nan 8.150 nan 0.000 0.443 43 E N -0.216 119.966 120.200 -0.030 0.000 2.038 43 E HA -0.246 4.105 4.350 0.001 0.000 0.195 43 E C 1.751 178.339 176.600 -0.021 0.000 1.000 43 E CA 1.504 57.887 56.400 -0.029 0.000 0.803 43 E CB -0.134 29.535 29.700 -0.052 0.000 0.750 43 E HN 0.535 nan 8.360 nan 0.000 0.448 44 E N 0.190 120.374 120.200 -0.027 0.000 2.204 44 E HA -0.160 4.190 4.350 0.001 0.000 0.195 44 E C 1.863 178.470 176.600 0.012 0.000 0.990 44 E CA 0.952 57.350 56.400 -0.003 0.000 0.821 44 E CB -0.297 29.426 29.700 0.039 0.000 0.750 44 E HN 0.405 nan 8.360 nan 0.000 0.477 45 A N 1.489 124.323 122.820 0.023 0.000 1.898 45 A HA 0.001 4.321 4.320 0.001 0.000 0.216 45 A C 2.424 180.019 177.584 0.017 0.000 1.181 45 A CA 1.802 53.858 52.037 0.032 0.000 0.620 45 A CB -0.489 18.532 19.000 0.035 0.000 0.819 45 A HN 0.268 nan 8.150 nan 0.000 0.442 46 A N -0.404 122.422 122.820 0.010 0.000 1.898 46 A HA -0.140 4.180 4.320 0.001 0.000 0.216 46 A C 1.952 179.542 177.584 0.010 0.000 1.181 46 A CA 1.852 53.896 52.037 0.010 0.000 0.620 46 A CB -0.499 18.507 19.000 0.009 0.000 0.819 46 A HN 0.575 nan 8.150 nan 0.000 0.442 47 E N -0.826 119.376 120.200 0.002 0.000 2.153 47 E HA -0.116 4.235 4.350 0.001 0.000 0.194 47 E C 1.930 178.507 176.600 -0.038 0.000 0.988 47 E CA 1.541 57.939 56.400 -0.003 0.000 0.811 47 E CB -0.149 29.537 29.700 -0.024 0.000 0.746 47 E HN 0.565 nan 8.360 nan 0.000 0.466 48 T N 0.639 115.169 114.554 -0.040 0.000 2.788 48 T HA -0.091 4.260 4.350 0.001 0.000 0.268 48 T C 0.692 175.385 174.700 -0.011 0.000 1.044 48 T CA 0.321 62.396 62.100 -0.042 0.000 1.139 48 T CB -0.072 68.789 68.868 -0.011 0.000 0.867 48 T HN -0.015 nan 8.240 nan 0.000 0.454 52 S N 0.177 115.890 115.700 0.021 0.000 2.368 52 S HA -0.201 4.269 4.470 0.001 0.000 0.225 52 S C 2.012 176.623 174.600 0.019 0.000 1.030 52 S CA 2.320 60.529 58.200 0.015 0.000 0.999 52 S CB -0.249 62.958 63.200 0.011 0.000 0.844 52 S HN 0.362 nan 8.310 nan 0.000 0.459 53 K N 1.319 121.732 120.400 0.022 0.000 2.057 53 K HA 0.006 4.326 4.320 0.001 0.000 0.207 53 K C 1.338 177.950 176.600 0.019 0.000 1.049 53 K CA 1.642 57.941 56.287 0.019 0.000 0.931 53 K CB -0.463 32.048 32.500 0.019 0.000 0.714 53 K HN 0.343 nan 8.250 nan 0.000 0.440 54 D N 0.022 120.437 120.400 0.026 0.000 2.363 54 D HA -0.024 4.617 4.640 0.001 0.000 0.226 54 D C 0.081 176.393 176.300 0.020 0.000 1.020 54 D CA 0.288 54.302 54.000 0.023 0.000 0.892 54 D CB 0.174 40.991 40.800 0.028 0.000 0.900 54 D HN 0.017 nan 8.370 nan 0.000 0.531 55 K N 0.157 120.570 120.400 0.021 0.000 3.104 55 K HA -0.203 4.118 4.320 0.001 0.000 0.285 55 K C -0.235 176.377 176.600 0.020 0.000 1.136 55 K CA 0.746 57.043 56.287 0.016 0.000 0.842 55 K CB -1.134 31.372 32.500 0.010 0.000 1.217 55 K HN 0.062 nan 8.250 nan 0.000 0.467 56 D N 0.817 121.238 120.400 0.034 0.000 2.600 56 D HA 0.046 4.686 4.640 0.001 0.000 0.226 56 D C 0.669 177.000 176.300 0.050 0.000 1.119 56 D CA 0.202 54.229 54.000 0.045 0.000 1.051 56 D CB 0.213 41.056 40.800 0.071 0.000 1.106 56 D HN 0.234 nan 8.370 nan 0.000 0.491 57 K N 0.929 121.342 120.400 0.023 0.000 2.173 57 K HA -0.196 4.125 4.320 0.001 0.000 0.207 57 K C 1.590 178.194 176.600 0.007 0.000 1.046 57 K CA 0.862 57.154 56.287 0.008 0.000 0.929 57 K CB 0.210 32.709 32.500 -0.001 0.000 0.720 57 K HN 0.303 nan 8.250 nan 0.000 0.453 58 L N -0.153 121.084 121.223 0.024 0.000 2.131 58 L HA -0.110 4.230 4.340 0.001 0.000 0.206 58 L C 2.374 179.277 176.870 0.056 0.000 1.087 58 L CA 1.476 56.330 54.840 0.022 0.000 0.767 58 L CB -0.465 41.606 42.059 0.020 0.000 0.917 58 L HN 0.297 nan 8.230 nan 0.000 0.441 59 H N -1.188 117.863 119.070 -0.033 0.000 2.428 59 H HA -0.124 4.432 4.556 0.000 0.000 0.296 59 H C 2.170 177.477 175.328 -0.035 0.000 1.062 59 H CA 1.102 57.131 56.048 -0.032 0.000 1.350 59 H CB 0.432 30.179 29.762 -0.024 0.000 1.403 59 H HN 0.199 nan 8.280 nan 0.000 0.533 60 L N 0.893 122.087 121.223 -0.049 0.000 1.970 60 L HA -0.178 4.163 4.340 0.001 0.000 0.212 60 L C 2.430 179.217 176.870 -0.139 0.000 1.071 60 L CA 1.436 56.212 54.840 -0.106 0.000 0.751 60 L CB -0.965 41.065 42.059 -0.048 0.000 0.889 60 L HN 0.086 nan 8.230 nan 0.000 0.432 61 V N 0.246 120.093 119.914 -0.112 0.000 2.407 61 V HA -0.273 3.848 4.120 0.001 0.000 0.248 61 V C 2.756 178.754 176.094 -0.159 0.000 1.055 61 V CA 2.009 64.223 62.300 -0.144 0.000 1.049 61 V CB -0.826 30.930 31.823 -0.112 0.000 0.662 61 V HN 0.469 nan 8.190 nan 0.000 0.455 62 R N -0.237 120.185 120.500 -0.129 0.000 2.092 62 R HA -0.120 4.220 4.340 0.001 0.000 0.231 62 R C 2.278 178.490 176.300 -0.147 0.000 1.119 62 R CA 1.224 57.254 56.100 -0.116 0.000 0.970 62 R CB -0.291 29.977 30.300 -0.054 0.000 0.864 62 R HN 0.523 nan 8.270 nan 0.000 0.440 63 E N 0.543 120.609 120.200 -0.223 0.000 2.046 63 E HA -0.075 4.276 4.350 0.001 0.000 0.190 63 E C 2.250 178.785 176.600 -0.107 0.000 0.982 63 E CA 0.694 56.980 56.400 -0.189 0.000 0.800 63 E CB -0.398 29.128 29.700 -0.289 0.000 0.756 63 E HN 0.046 nan 8.360 nan 0.000 0.449 64 V N 1.914 121.736 119.914 -0.153 0.000 2.380 64 V HA -0.288 3.832 4.120 0.001 0.000 0.251 64 V C 2.385 178.305 176.094 -0.291 0.000 1.063 64 V CA 1.921 64.109 62.300 -0.188 0.000 1.055 64 V CB -0.817 30.839 31.823 -0.278 0.000 0.657 64 V HN 0.256 nan 8.190 nan 0.000 0.455 65 A N -0.510 122.152 122.820 -0.264 0.000 1.898 65 A HA -0.241 4.079 4.320 0.001 0.000 0.216 65 A C 2.090 179.709 177.584 0.058 0.000 1.181 65 A CA 1.855 53.779 52.037 -0.189 0.000 0.620 65 A CB -0.620 18.281 19.000 -0.164 0.000 0.819 65 A HN 0.518 nan 8.150 nan 0.000 0.442 66 D N -0.629 119.814 120.400 0.072 0.000 2.178 66 D HA -0.117 4.523 4.640 0.001 0.000 0.201 66 D C 1.772 178.321 176.300 0.415 0.000 0.980 66 D CA 0.999 55.141 54.000 0.236 0.000 0.842 66 D CB -0.160 40.735 40.800 0.159 0.000 0.948 66 D HN 0.284 nan 8.370 nan 0.000 0.472 67 L N -0.492 120.898 121.223 0.279 0.000 1.988 67 L HA -0.090 4.250 4.340 0.001 0.000 0.207 67 L C 1.876 179.007 176.870 0.436 0.000 1.071 67 L CA 1.571 56.602 54.840 0.318 0.000 0.744 67 L CB -0.939 41.275 42.059 0.259 0.000 0.893 67 L HN 0.086 nan 8.230 nan 0.000 0.433 68 W N -0.655 120.722 121.300 0.129 0.000 2.321 68 W HA -0.249 4.411 4.660 0.000 0.000 0.306 68 W C 2.637 179.229 176.519 0.123 0.000 1.217 68 W CA 1.463 58.872 57.345 0.106 0.000 1.257 68 W CB -1.475 28.041 29.460 0.093 0.000 1.145 68 W HN 0.284 nan 8.180 nan 0.000 0.509 69 F N 0.527 120.634 119.950 0.261 0.000 2.069 69 F HA -0.267 4.261 4.527 0.001 0.000 0.298 69 F C 2.406 178.197 175.800 -0.016 0.000 1.113 69 F CA 2.483 60.528 58.000 0.075 0.000 1.214 69 F CB -0.925 38.052 39.000 -0.037 0.000 0.978 69 F HN -0.096 nan 8.300 nan 0.000 0.474 70 H N -0.976 118.149 119.070 0.090 0.000 2.491 70 H HA -0.001 4.556 4.556 0.001 0.000 0.290 70 H C 1.375 176.646 175.328 -0.094 0.000 1.050 70 H CA 1.115 57.119 56.048 -0.074 0.000 1.309 70 H CB -0.593 29.213 29.762 0.074 0.000 1.392 70 H HN 0.147 nan 8.280 nan 0.000 0.554 74 L N 1.035 122.252 121.223 -0.010 0.000 1.994 74 L HA -0.034 4.306 4.340 0.001 0.000 0.208 74 L C 2.179 179.164 176.870 0.192 0.000 1.071 74 L CA 2.449 57.337 54.840 0.081 0.000 0.745 74 L CB -0.552 41.558 42.059 0.085 0.000 0.892 74 L HN 0.371 nan 8.230 nan 0.000 0.431 75 L N -1.085 120.225 121.223 0.146 0.000 2.013 75 L HA -0.292 4.048 4.340 0.001 0.000 0.212 75 L C 2.392 179.351 176.870 0.148 0.000 1.073 75 L CA 2.032 56.963 54.840 0.153 0.000 0.753 75 L CB -1.178 40.922 42.059 0.068 0.000 0.890 75 L HN 0.324 nan 8.230 nan 0.000 0.432 76 T N -1.501 113.137 114.554 0.140 0.000 2.759 76 T HA -0.268 4.083 4.350 0.001 0.000 0.269 76 T C 1.671 176.415 174.700 0.073 0.000 1.042 76 T CA 1.438 63.611 62.100 0.121 0.000 1.140 76 T CB -0.370 68.634 68.868 0.227 0.000 0.864 76 T HN 0.357 nan 8.240 nan 0.000 0.455 77 Y N 1.250 121.583 120.300 0.056 0.000 2.333 77 Y HA -0.147 4.404 4.550 0.001 0.000 0.290 77 Y C 1.921 177.670 175.900 -0.251 0.000 1.144 77 Y CA 1.298 59.336 58.100 -0.104 0.000 1.228 77 Y CB -0.116 38.308 38.460 -0.061 0.000 0.985 77 Y HN 0.335 nan 8.280 nan 0.000 0.542 78 H N -0.348 118.774 119.070 0.086 0.000 2.519 78 H HA 0.261 4.818 4.556 0.000 0.000 0.289 78 H C 1.640 176.937 175.328 -0.052 0.000 1.040 78 H CA 0.333 56.378 56.048 -0.004 0.000 1.165 78 H CB -0.264 29.544 29.762 0.076 0.000 1.462 78 H HN 0.466 nan 8.280 nan 0.000 0.555 79 G N 1.251 110.043 108.800 -0.012 0.000 2.225 79 G HA2 -0.278 3.683 3.960 0.001 0.000 0.267 79 G HA3 -0.278 3.683 3.960 0.001 0.000 0.267 79 G C 0.161 175.066 174.900 0.008 0.000 1.024 79 G CA 0.611 45.693 45.100 -0.030 0.000 0.784 79 G HN 0.324 nan 8.290 nan 0.000 0.507 80 L N -1.598 119.650 121.223 0.043 0.000 2.293 80 L HA 0.972 5.313 4.340 0.001 0.000 0.264 80 L C 0.796 177.683 176.870 0.029 0.000 1.029 80 L CA -1.453 53.408 54.840 0.035 0.000 0.897 80 L CB 1.554 43.645 42.059 0.053 0.000 1.497 80 L HN 0.447 nan 8.230 nan 0.000 0.495 81 R N -1.862 118.650 120.500 0.019 0.000 2.690 81 R HA 0.366 4.706 4.340 0.001 0.000 0.269 81 R C -2.794 173.508 176.300 0.003 0.000 1.037 81 R CA -1.515 54.594 56.100 0.015 0.000 0.877 81 R CB 0.662 30.971 30.300 0.014 0.000 1.255 81 R HN 0.074 nan 8.270 nan 0.000 0.467 82 P HA -0.306 nan 4.420 nan 0.000 0.222 82 P C 0.450 177.738 177.300 -0.020 0.000 1.159 82 P CA 2.010 65.101 63.100 -0.015 0.000 0.920 82 P CB 0.131 31.836 31.700 0.009 0.000 0.793 83 E N -0.903 119.296 120.200 -0.002 0.000 2.147 83 E HA -0.214 4.136 4.350 0.001 0.000 0.199 83 E C 1.755 178.353 176.600 -0.003 0.000 1.005 83 E CA 1.484 57.886 56.400 0.002 0.000 0.810 83 E CB -0.831 28.876 29.700 0.011 0.000 0.736 83 E HN 0.391 nan 8.360 nan 0.000 0.460 84 D N -0.175 120.220 120.400 -0.008 0.000 2.104 84 D HA -0.139 4.501 4.640 0.001 0.000 0.194 84 D C 2.032 178.318 176.300 -0.023 0.000 0.994 84 D CA 1.283 55.276 54.000 -0.011 0.000 0.830 84 D CB -0.265 40.528 40.800 -0.011 0.000 0.959 84 D HN 0.095 nan 8.370 nan 0.000 0.452 85 V N 1.330 121.219 119.914 -0.042 0.000 2.358 85 V HA -0.136 3.984 4.120 0.001 0.000 0.246 85 V C 1.654 177.708 176.094 -0.067 0.000 1.047 85 V CA 0.726 62.983 62.300 -0.072 0.000 1.035 85 V CB -0.395 31.354 31.823 -0.124 0.000 0.658 85 V HN -0.042 nan 8.190 nan 0.000 0.452 89 L N 0.845 122.075 121.223 0.013 0.000 2.093 89 L HA -0.015 4.325 4.340 0.001 0.000 0.208 89 L C 2.484 179.406 176.870 0.086 0.000 1.085 89 L CA 1.812 56.665 54.840 0.022 0.000 0.755 89 L CB -0.399 41.656 42.059 -0.006 0.000 0.904 89 L HN 0.368 nan 8.230 nan 0.000 0.435 90 H N -0.116 118.943 119.070 -0.017 0.000 2.357 90 H HA -0.184 4.372 4.556 0.001 0.000 0.301 90 H C 2.492 177.815 175.328 -0.008 0.000 1.082 90 H CA 1.235 57.278 56.048 -0.009 0.000 1.342 90 H CB 0.276 30.034 29.762 -0.007 0.000 1.389 90 H HN 0.125 nan 8.280 nan 0.000 0.511 91 R N 0.481 120.955 120.500 -0.044 0.000 2.139 91 R HA -0.142 4.199 4.340 0.001 0.000 0.243 91 R C 2.161 178.429 176.300 -0.054 0.000 1.145 91 R CA 1.388 57.416 56.100 -0.120 0.000 0.976 91 R CB 0.087 30.339 30.300 -0.080 0.000 0.866 91 R HN 0.408 nan 8.270 nan 0.000 0.449 92 R N 0.242 120.739 120.500 -0.006 0.000 2.062 92 R HA -0.007 4.334 4.340 0.001 0.000 0.213 92 R C 0.235 176.548 176.300 0.022 0.000 1.214 92 R CA 0.669 56.771 56.100 0.004 0.000 0.951 92 R CB -0.377 29.928 30.300 0.008 0.000 0.804 92 R HN 0.019 nan 8.270 nan 0.000 0.473 93 E N 0.614 120.839 120.200 0.043 0.000 2.220 93 E HA 0.284 4.635 4.350 0.001 0.000 0.272 93 E C 0.030 176.684 176.600 0.091 0.000 1.099 93 E CA 0.897 57.328 56.400 0.053 0.000 0.907 93 E CB 0.756 30.485 29.700 0.048 0.000 1.022 93 E HN 0.570 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 3.960 3.960 0.001 0.000 0.244 94 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 94 G CA 0.000 45.159 45.100 0.099 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925