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_A 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 0.044 0.000 2.045 4 D CA 0.000 54.022 54.000 0.037 0.000 0.868 4 D CB 0.000 40.824 40.800 0.040 0.000 0.688 5 V N 0.458 120.406 119.914 0.057 0.000 3.161 5 V HA 0.240 4.366 4.120 0.011 0.000 0.228 5 V C 2.467 178.612 176.094 0.086 0.000 1.415 5 V CA 0.208 62.547 62.300 0.065 0.000 1.285 5 V CB 0.497 32.360 31.823 0.067 0.000 1.100 5 V HN 0.176 nan 8.190 nan 0.000 0.478 6 L N 0.210 121.491 121.223 0.097 0.000 2.093 6 L HA -0.077 4.269 4.340 0.011 0.000 0.208 6 L C 2.474 179.395 176.870 0.085 0.000 1.085 6 L CA 1.627 56.534 54.840 0.112 0.000 0.755 6 L CB -0.662 41.468 42.059 0.117 0.000 0.904 6 L HN 0.286 nan 8.230 nan 0.000 0.435 7 K N 0.370 120.809 120.400 0.065 0.000 2.063 7 K HA -0.150 4.176 4.320 0.011 0.000 0.208 7 K C 1.868 178.501 176.600 0.055 0.000 1.048 7 K CA 1.562 57.880 56.287 0.051 0.000 0.928 7 K CB -0.311 32.212 32.500 0.039 0.000 0.713 7 K HN 0.462 nan 8.250 nan 0.000 0.442 8 N N 1.038 119.774 118.700 0.059 0.000 2.120 8 N HA -0.134 4.612 4.740 0.011 0.000 0.188 8 N C 2.044 177.601 175.510 0.079 0.000 1.024 8 N CA 1.169 54.255 53.050 0.060 0.000 0.852 8 N CB -0.217 38.304 38.487 0.056 0.000 1.003 8 N HN 0.162 nan 8.380 nan 0.000 0.424 9 I N 1.708 122.339 120.570 0.102 0.000 2.179 9 I HA -0.237 3.939 4.170 0.011 0.000 0.242 9 I C 2.654 178.843 176.117 0.120 0.000 1.088 9 I CA 0.871 62.257 61.300 0.143 0.000 1.357 9 I CB -0.429 37.689 38.000 0.198 0.000 1.051 9 I HN 0.080 nan 8.210 nan 0.000 0.409 10 A N 0.811 123.683 122.820 0.087 0.000 1.865 10 A HA -0.264 4.062 4.320 0.011 0.000 0.217 10 A C 1.973 179.592 177.584 0.059 0.000 1.191 10 A CA 2.243 54.317 52.037 0.061 0.000 0.623 10 A CB -0.708 18.319 19.000 0.045 0.000 0.826 10 A HN 0.367 nan 8.150 nan 0.000 0.444 11 D N -0.522 119.910 120.400 0.053 0.000 2.149 11 D HA -0.105 4.542 4.640 0.011 0.000 0.198 11 D C 2.009 178.341 176.300 0.054 0.000 0.990 11 D CA 1.886 55.911 54.000 0.043 0.000 0.839 11 D CB -0.741 40.082 40.800 0.038 0.000 0.948 11 D HN 0.449 nan 8.370 nan 0.000 0.460 12 T N 1.163 115.763 114.554 0.077 0.000 2.821 12 T HA -0.045 4.312 4.350 0.011 0.000 0.267 12 T C 2.270 177.041 174.700 0.118 0.000 1.046 12 T CA 0.482 62.638 62.100 0.093 0.000 1.139 12 T CB -0.178 68.757 68.868 0.113 0.000 0.871 12 T HN 0.126 nan 8.240 nan 0.000 0.454 13 L N 0.716 122.020 121.223 0.134 0.000 1.994 13 L HA -0.084 4.262 4.340 0.011 0.000 0.208 13 L C 2.767 179.722 176.870 0.142 0.000 1.071 13 L CA 1.477 56.435 54.840 0.195 0.000 0.745 13 L CB -0.598 41.563 42.059 0.170 0.000 0.892 13 L HN 0.290 nan 8.230 nan 0.000 0.431 14 E N 0.236 120.466 120.200 0.049 0.000 2.110 14 E HA -0.221 4.135 4.350 0.011 0.000 0.193 14 E C 2.276 178.858 176.600 -0.031 0.000 0.988 14 E CA 1.059 57.439 56.400 -0.034 0.000 0.804 14 E CB -0.178 29.506 29.700 -0.027 0.000 0.745 14 E HN 0.507 nan 8.360 nan 0.000 0.458 15 A N 2.300 125.130 122.820 0.016 0.000 1.851 15 A HA -0.217 4.109 4.320 0.011 0.000 0.216 15 A C 2.070 179.667 177.584 0.022 0.000 1.195 15 A CA 1.777 53.824 52.037 0.018 0.000 0.622 15 A CB -0.576 18.447 19.000 0.037 0.000 0.831 15 A HN 0.261 nan 8.150 nan 0.000 0.444 16 R N -0.843 119.697 120.500 0.066 0.000 2.363 16 R HA 0.209 4.556 4.340 0.011 0.000 0.236 16 R C 1.487 177.845 176.300 0.096 0.000 0.966 16 R CA 0.360 56.514 56.100 0.091 0.000 1.100 16 R CB -0.193 30.188 30.300 0.135 0.000 1.125 16 R HN 0.330 nan 8.270 nan 0.000 0.514 17 R N 2.242 122.710 120.500 -0.054 0.000 2.096 17 R HA -0.150 4.196 4.340 0.011 0.000 0.240 17 R C 0.229 176.390 176.300 -0.230 0.000 1.139 17 R CA 1.927 57.800 56.100 -0.379 0.000 0.952 17 R CB -0.044 29.996 30.300 -0.433 0.000 0.854 17 R HN 0.448 nan 8.270 nan 0.000 0.436 18 E N -0.393 119.741 120.200 -0.109 0.000 3.269 18 E HA 0.352 4.709 4.350 0.011 0.000 0.221 18 E C -0.921 175.677 176.600 -0.004 0.000 1.113 18 E CA -0.221 56.150 56.400 -0.048 0.000 1.385 18 E CB 1.092 30.751 29.700 -0.068 0.000 1.345 18 E HN 0.446 nan 8.360 nan 0.000 0.435 19 A N 0.735 123.573 122.820 0.030 0.000 2.517 19 A HA 0.801 5.128 4.320 0.011 0.000 0.280 19 A C 0.200 177.796 177.584 0.019 0.000 1.353 19 A CA -0.387 51.668 52.037 0.030 0.000 0.907 19 A CB 0.347 19.378 19.000 0.052 0.000 1.495 19 A HN 0.356 nan 8.150 nan 0.000 0.506 20 A N -0.334 122.490 122.820 0.008 0.000 2.440 20 A HA 0.519 4.846 4.320 0.011 0.000 0.251 20 A C -1.728 175.839 177.584 -0.029 0.000 1.089 20 A CA -1.015 51.008 52.037 -0.024 0.000 0.779 20 A CB -0.402 18.589 19.000 -0.016 0.000 1.022 20 A HN 0.450 nan 8.150 nan 0.000 0.492 21 P HA -0.159 nan 4.420 nan 0.000 0.217 21 P C 0.999 178.286 177.300 -0.021 0.000 1.148 21 P CA 1.217 64.247 63.100 -0.117 0.000 0.828 21 P CB 0.275 31.758 31.700 -0.361 0.000 0.783 22 Q N -1.442 118.346 119.800 -0.020 0.000 2.408 22 Q HA 0.069 4.416 4.340 0.011 0.000 0.205 22 Q C 2.078 178.095 176.000 0.029 0.000 0.919 22 Q CA 0.487 56.298 55.803 0.013 0.000 0.932 22 Q CB -0.782 27.959 28.738 0.004 0.000 1.058 22 Q HN 0.218 nan 8.270 nan 0.000 0.517 23 S N 0.286 116.003 115.700 0.027 0.000 2.368 23 S HA -0.109 4.367 4.470 0.011 0.000 0.226 23 S C 1.127 175.764 174.600 0.060 0.000 1.044 23 S CA 1.571 59.795 58.200 0.040 0.000 1.062 23 S CB 0.117 63.342 63.200 0.042 0.000 0.931 23 S HN 0.346 nan 8.310 nan 0.000 0.440 24 S N -2.789 112.959 115.700 0.079 0.000 2.752 24 S HA 0.469 4.945 4.470 0.011 0.000 0.284 24 S C -0.123 174.562 174.600 0.141 0.000 1.189 24 S CA -0.081 58.185 58.200 0.111 0.000 0.835 24 S CB 0.328 63.598 63.200 0.117 0.000 1.192 24 S HN 0.406 nan 8.310 nan 0.000 0.506 25 Y N 1.897 122.227 120.300 0.049 0.000 2.184 25 Y HA 0.063 4.619 4.550 0.009 0.000 0.290 25 Y C 1.920 177.842 175.900 0.038 0.000 1.129 25 Y CA 2.384 60.514 58.100 0.049 0.000 1.144 25 Y CB -0.893 37.597 38.460 0.050 0.000 0.995 25 Y HN 0.330 nan 8.280 nan 0.000 0.513 26 V N 1.061 120.902 119.914 -0.122 0.000 2.392 26 V HA -0.337 3.789 4.120 0.011 0.000 0.249 26 V C 2.710 178.655 176.094 -0.248 0.000 1.059 26 V CA 1.857 63.976 62.300 -0.302 0.000 1.051 26 V CB -1.740 30.073 31.823 -0.017 0.000 0.658 26 V HN 0.582 nan 8.190 nan 0.000 0.455 27 A N 0.776 123.600 122.820 0.007 0.000 1.898 27 A HA -0.176 4.150 4.320 0.011 0.000 0.216 27 A C 2.562 180.203 177.584 0.094 0.000 1.181 27 A CA 2.038 54.156 52.037 0.135 0.000 0.620 27 A CB -0.716 18.354 19.000 0.118 0.000 0.819 27 A HN 0.681 nan 8.150 nan 0.000 0.442 28 S N -0.013 115.695 115.700 0.013 0.000 2.382 28 S HA -0.100 4.376 4.470 0.011 0.000 0.228 28 S C 1.943 176.542 174.600 -0.003 0.000 1.027 28 S CA 1.336 59.563 58.200 0.045 0.000 0.991 28 S CB -0.717 62.513 63.200 0.051 0.000 0.823 28 S HN 0.433 nan 8.310 nan 0.000 0.469 29 L N -0.153 120.942 121.223 -0.213 0.000 1.970 29 L HA -0.052 4.294 4.340 0.011 0.000 0.212 29 L C 2.621 179.412 176.870 -0.132 0.000 1.071 29 L CA 1.977 56.643 54.840 -0.289 0.000 0.751 29 L CB -0.630 41.078 42.059 -0.585 0.000 0.889 29 L HN 0.302 nan 8.230 nan 0.000 0.432 30 F N -1.184 118.755 119.950 -0.019 0.000 2.154 30 F HA -0.348 4.185 4.527 0.009 0.000 0.301 30 F C 2.717 178.584 175.800 0.111 0.000 1.087 30 F CA 1.479 59.522 58.000 0.071 0.000 1.274 30 F CB -0.413 38.634 39.000 0.078 0.000 1.009 30 F HN 0.285 nan 8.300 nan 0.000 0.485 31 H N 0.878 120.064 119.070 0.192 0.000 2.389 31 H HA -0.098 4.464 4.556 0.010 0.000 0.299 31 H C 2.008 177.384 175.328 0.080 0.000 1.081 31 H CA 1.397 57.517 56.048 0.119 0.000 1.345 31 H CB 0.094 29.904 29.762 0.080 0.000 1.393 31 H HN 0.250 nan 8.280 nan 0.000 0.520 32 K N -0.041 120.344 120.400 -0.025 0.000 2.097 32 K HA 0.040 4.367 4.320 0.011 0.000 0.205 32 K C 0.869 177.413 176.600 -0.094 0.000 1.050 32 K CA 0.714 56.945 56.287 -0.093 0.000 0.938 32 K CB 0.173 32.648 32.500 -0.043 0.000 0.718 32 K HN 0.490 nan 8.250 nan 0.000 0.442 33 G N 0.192 108.956 108.800 -0.060 0.000 2.371 33 G HA2 -0.195 3.771 3.960 0.011 0.000 0.663 33 G HA3 -0.195 3.771 3.960 0.011 0.000 0.663 33 G C 0.069 174.778 174.900 -0.319 0.000 1.311 33 G CA -0.122 44.923 45.100 -0.091 0.000 0.985 33 G HN 0.118 nan 8.290 nan 0.000 0.566 34 E N -0.649 119.274 120.200 -0.462 0.000 2.038 34 E HA -0.204 4.152 4.350 0.011 0.000 0.195 34 E C 1.819 178.248 176.600 -0.286 0.000 1.000 34 E CA 2.024 58.063 56.400 -0.601 0.000 0.803 34 E CB -0.131 29.377 29.700 -0.321 0.000 0.750 34 E HN 0.448 nan 8.360 nan 0.000 0.448 35 D N 0.157 120.462 120.400 -0.159 0.000 2.116 35 D HA -0.178 4.468 4.640 0.011 0.000 0.193 35 D C 1.837 178.076 176.300 -0.100 0.000 0.998 35 D CA 1.630 55.572 54.000 -0.097 0.000 0.836 35 D CB -0.501 40.263 40.800 -0.060 0.000 0.951 35 D HN 0.332 nan 8.370 nan 0.000 0.449 36 A N 0.332 123.085 122.820 -0.111 0.000 1.978 36 A HA -0.160 4.167 4.320 0.011 0.000 0.220 36 A C 2.363 179.881 177.584 -0.111 0.000 1.170 36 A CA 1.033 53.014 52.037 -0.094 0.000 0.636 36 A CB -0.667 18.280 19.000 -0.089 0.000 0.810 36 A HN 0.252 nan 8.150 nan 0.000 0.448 37 I N -0.675 119.796 120.570 -0.164 0.000 2.286 37 I HA -0.184 3.992 4.170 0.011 0.000 0.245 37 I C 2.230 178.290 176.117 -0.094 0.000 1.104 37 I CA 0.827 62.037 61.300 -0.149 0.000 1.397 37 I CB -0.282 37.575 38.000 -0.240 0.000 1.072 37 I HN 0.261 nan 8.210 nan 0.000 0.417 38 L N 0.452 121.618 121.223 -0.096 0.000 2.141 38 L HA -0.176 4.170 4.340 0.011 0.000 0.209 38 L C 2.608 179.450 176.870 -0.047 0.000 1.094 38 L CA 1.092 55.901 54.840 -0.053 0.000 0.763 38 L CB -0.577 41.456 42.059 -0.042 0.000 0.908 38 L HN 0.197 nan 8.230 nan 0.000 0.437 39 K N 0.369 120.735 120.400 -0.057 0.000 2.026 39 K HA -0.216 4.110 4.320 0.011 0.000 0.208 39 K C 2.178 178.737 176.600 -0.068 0.000 1.048 39 K CA 1.312 57.569 56.287 -0.050 0.000 0.929 39 K CB -0.116 32.356 32.500 -0.045 0.000 0.713 39 K HN 0.032 nan 8.250 nan 0.000 0.439 40 K N 1.051 121.388 120.400 -0.106 0.000 2.057 40 K HA -0.083 4.243 4.320 0.011 0.000 0.207 40 K C 2.000 178.493 176.600 -0.177 0.000 1.049 40 K CA 0.798 56.957 56.287 -0.213 0.000 0.931 40 K CB -0.308 31.954 32.500 -0.397 0.000 0.714 40 K HN -0.105 nan 8.250 nan 0.000 0.440 41 V N 0.645 120.513 119.914 -0.077 0.000 2.287 41 V HA -0.284 3.843 4.120 0.011 0.000 0.248 41 V C 2.250 178.344 176.094 -0.001 0.000 1.053 41 V CA 2.088 64.389 62.300 0.002 0.000 1.027 41 V CB -0.856 30.985 31.823 0.030 0.000 0.646 41 V HN 0.447 nan 8.190 nan 0.000 0.447 42 A N -0.556 122.256 122.820 -0.014 0.000 1.902 42 A HA -0.286 4.041 4.320 0.011 0.000 0.217 42 A C 2.281 179.859 177.584 -0.012 0.000 1.181 42 A CA 2.069 54.101 52.037 -0.007 0.000 0.623 42 A CB -0.543 18.450 19.000 -0.011 0.000 0.818 42 A HN 0.649 nan 8.150 nan 0.000 0.443 43 E N -0.320 119.861 120.200 -0.031 0.000 2.038 43 E HA -0.241 4.115 4.350 0.011 0.000 0.195 43 E C 1.786 178.372 176.600 -0.022 0.000 1.000 43 E CA 1.470 57.851 56.400 -0.031 0.000 0.803 43 E CB -0.125 29.543 29.700 -0.053 0.000 0.750 43 E HN 0.535 nan 8.360 nan 0.000 0.448 44 E N 0.170 120.353 120.200 -0.028 0.000 2.204 44 E HA -0.160 4.196 4.350 0.011 0.000 0.195 44 E C 1.847 178.453 176.600 0.011 0.000 0.990 44 E CA 0.949 57.347 56.400 -0.004 0.000 0.821 44 E CB -0.293 29.430 29.700 0.039 0.000 0.750 44 E HN 0.395 nan 8.360 nan 0.000 0.477 45 A N 1.470 124.303 122.820 0.022 0.000 1.898 45 A HA -0.002 4.325 4.320 0.011 0.000 0.216 45 A C 2.424 180.016 177.584 0.014 0.000 1.181 45 A CA 1.811 53.866 52.037 0.030 0.000 0.620 45 A CB -0.501 18.519 19.000 0.033 0.000 0.819 45 A HN 0.267 nan 8.150 nan 0.000 0.442 46 A N -0.405 122.419 122.820 0.007 0.000 1.898 46 A HA -0.147 4.180 4.320 0.011 0.000 0.216 46 A C 1.955 179.542 177.584 0.005 0.000 1.181 46 A CA 1.863 53.904 52.037 0.007 0.000 0.620 46 A CB -0.496 18.508 19.000 0.006 0.000 0.819 46 A HN 0.583 nan 8.150 nan 0.000 0.442 47 E N -0.840 119.357 120.200 -0.005 0.000 2.150 47 E HA -0.112 4.244 4.350 0.011 0.000 0.193 47 E C 1.916 178.480 176.600 -0.060 0.000 0.985 47 E CA 1.513 57.903 56.400 -0.017 0.000 0.814 47 E CB -0.133 29.545 29.700 -0.036 0.000 0.752 47 E HN 0.567 nan 8.360 nan 0.000 0.466 48 T N 0.659 115.181 114.554 -0.053 0.000 2.821 48 T HA -0.086 4.270 4.350 0.011 0.000 0.267 48 T C 0.698 175.386 174.700 -0.021 0.000 1.046 48 T CA 0.302 62.370 62.100 -0.053 0.000 1.139 48 T CB -0.065 68.794 68.868 -0.016 0.000 0.871 48 T HN -0.013 nan 8.240 nan 0.000 0.454 52 S N 0.124 115.833 115.700 0.016 0.000 2.368 52 S HA -0.182 4.294 4.470 0.011 0.000 0.225 52 S C 1.987 176.598 174.600 0.018 0.000 1.030 52 S CA 2.281 60.489 58.200 0.013 0.000 0.999 52 S CB -0.235 62.970 63.200 0.009 0.000 0.844 52 S HN 0.366 nan 8.310 nan 0.000 0.459 53 K N 1.268 121.681 120.400 0.021 0.000 2.097 53 K HA 0.020 4.347 4.320 0.011 0.000 0.206 53 K C 1.303 177.916 176.600 0.021 0.000 1.049 53 K CA 1.541 57.840 56.287 0.019 0.000 0.933 53 K CB -0.368 32.143 32.500 0.019 0.000 0.717 53 K HN 0.328 nan 8.250 nan 0.000 0.442 54 D N -0.049 120.369 120.400 0.029 0.000 2.363 54 D HA -0.019 4.627 4.640 0.011 0.000 0.226 54 D C 0.079 176.393 176.300 0.024 0.000 1.020 54 D CA 0.287 54.303 54.000 0.027 0.000 0.892 54 D CB 0.214 41.036 40.800 0.036 0.000 0.900 54 D HN -0.001 nan 8.370 nan 0.000 0.531 55 K N 0.151 120.565 120.400 0.023 0.000 3.193 55 K HA -0.200 4.127 4.320 0.011 0.000 0.294 55 K C -0.267 176.347 176.600 0.022 0.000 1.185 55 K CA 0.733 57.031 56.287 0.018 0.000 0.866 55 K CB -1.174 31.333 32.500 0.012 0.000 1.227 55 K HN 0.061 nan 8.250 nan 0.000 0.467 56 D N 0.816 121.239 120.400 0.038 0.000 2.545 56 D HA 0.052 4.698 4.640 0.011 0.000 0.227 56 D C 0.681 177.014 176.300 0.054 0.000 1.150 56 D CA 0.190 54.220 54.000 0.050 0.000 1.046 56 D CB 0.247 41.095 40.800 0.081 0.000 1.098 56 D HN 0.228 nan 8.370 nan 0.000 0.502 57 K N 1.105 121.520 120.400 0.026 0.000 2.160 57 K HA -0.188 4.139 4.320 0.011 0.000 0.206 57 K C 1.593 178.199 176.600 0.010 0.000 1.047 57 K CA 0.854 57.147 56.287 0.011 0.000 0.930 57 K CB 0.233 32.734 32.500 0.001 0.000 0.720 57 K HN 0.308 nan 8.250 nan 0.000 0.450 58 L N -0.219 121.019 121.223 0.026 0.000 2.131 58 L HA -0.106 4.240 4.340 0.011 0.000 0.206 58 L C 2.366 179.274 176.870 0.063 0.000 1.087 58 L CA 1.442 56.298 54.840 0.026 0.000 0.767 58 L CB -0.449 41.623 42.059 0.021 0.000 0.917 58 L HN 0.292 nan 8.230 nan 0.000 0.441 59 H N -1.153 117.899 119.070 -0.030 0.000 2.395 59 H HA -0.139 4.424 4.556 0.011 0.000 0.299 59 H C 2.187 177.496 175.328 -0.032 0.000 1.070 59 H CA 1.120 57.150 56.048 -0.029 0.000 1.356 59 H CB 0.410 30.159 29.762 -0.022 0.000 1.401 59 H HN 0.195 nan 8.280 nan 0.000 0.524 60 L N 0.886 122.082 121.223 -0.045 0.000 1.989 60 L HA -0.182 4.164 4.340 0.011 0.000 0.211 60 L C 2.424 179.215 176.870 -0.132 0.000 1.071 60 L CA 1.426 56.202 54.840 -0.107 0.000 0.749 60 L CB -0.936 41.095 42.059 -0.048 0.000 0.890 60 L HN 0.099 nan 8.230 nan 0.000 0.431 61 V N 0.200 120.053 119.914 -0.102 0.000 2.407 61 V HA -0.276 3.851 4.120 0.011 0.000 0.248 61 V C 2.753 178.760 176.094 -0.145 0.000 1.055 61 V CA 2.035 64.256 62.300 -0.131 0.000 1.049 61 V CB -0.798 30.964 31.823 -0.101 0.000 0.662 61 V HN 0.470 nan 8.190 nan 0.000 0.455 62 R N -0.251 120.184 120.500 -0.109 0.000 2.096 62 R HA -0.125 4.222 4.340 0.011 0.000 0.235 62 R C 2.279 178.507 176.300 -0.120 0.000 1.127 62 R CA 1.243 57.288 56.100 -0.092 0.000 0.968 62 R CB -0.301 29.986 30.300 -0.020 0.000 0.861 62 R HN 0.523 nan 8.270 nan 0.000 0.440 63 E N 0.541 120.625 120.200 -0.194 0.000 2.046 63 E HA -0.077 4.279 4.350 0.011 0.000 0.190 63 E C 2.254 178.796 176.600 -0.096 0.000 0.982 63 E CA 0.725 57.022 56.400 -0.172 0.000 0.800 63 E CB -0.402 29.123 29.700 -0.292 0.000 0.756 63 E HN 0.050 nan 8.360 nan 0.000 0.449 64 V N 1.900 121.729 119.914 -0.142 0.000 2.380 64 V HA -0.281 3.845 4.120 0.011 0.000 0.251 64 V C 2.383 178.305 176.094 -0.286 0.000 1.063 64 V CA 1.915 64.112 62.300 -0.173 0.000 1.055 64 V CB -0.819 30.853 31.823 -0.251 0.000 0.657 64 V HN 0.255 nan 8.190 nan 0.000 0.455 65 A N -0.542 122.122 122.820 -0.260 0.000 1.897 65 A HA -0.229 4.097 4.320 0.011 0.000 0.215 65 A C 2.085 179.705 177.584 0.060 0.000 1.181 65 A CA 1.783 53.703 52.037 -0.196 0.000 0.620 65 A CB -0.578 18.323 19.000 -0.165 0.000 0.821 65 A HN 0.516 nan 8.150 nan 0.000 0.443 66 D N -0.582 119.868 120.400 0.083 0.000 2.178 66 D HA -0.115 4.532 4.640 0.011 0.000 0.201 66 D C 1.775 178.335 176.300 0.432 0.000 0.980 66 D CA 0.972 55.126 54.000 0.256 0.000 0.842 66 D CB -0.157 40.751 40.800 0.179 0.000 0.948 66 D HN 0.281 nan 8.370 nan 0.000 0.472 67 L N -0.440 120.954 121.223 0.285 0.000 1.988 67 L HA -0.099 4.248 4.340 0.011 0.000 0.207 67 L C 1.891 179.018 176.870 0.429 0.000 1.071 67 L CA 1.618 56.648 54.840 0.317 0.000 0.744 67 L CB -0.988 41.226 42.059 0.258 0.000 0.893 67 L HN 0.086 nan 8.230 nan 0.000 0.433 68 W N -0.608 120.769 121.300 0.128 0.000 2.318 68 W HA -0.266 4.394 4.660 0.000 0.000 0.313 68 W C 2.650 179.234 176.519 0.107 0.000 1.221 68 W CA 1.607 59.013 57.345 0.101 0.000 1.266 68 W CB -1.521 27.994 29.460 0.091 0.000 1.150 68 W HN 0.286 nan 8.180 nan 0.000 0.496 69 F N 0.505 120.609 119.950 0.257 0.000 2.069 69 F HA -0.280 4.251 4.527 0.007 0.000 0.298 69 F C 2.402 178.186 175.800 -0.026 0.000 1.113 69 F CA 2.515 60.557 58.000 0.070 0.000 1.214 69 F CB -0.943 38.032 39.000 -0.041 0.000 0.978 69 F HN -0.083 nan 8.300 nan 0.000 0.474 70 H N -1.068 118.042 119.070 0.067 0.000 2.491 70 H HA 0.015 4.578 4.556 0.012 0.000 0.290 70 H C 1.368 176.642 175.328 -0.090 0.000 1.050 70 H CA 1.079 57.081 56.048 -0.076 0.000 1.309 70 H CB -0.578 29.229 29.762 0.074 0.000 1.392 70 H HN 0.141 nan 8.280 nan 0.000 0.554 74 L N 0.967 122.196 121.223 0.011 0.000 1.994 74 L HA 0.002 4.348 4.340 0.011 0.000 0.208 74 L C 2.159 179.146 176.870 0.196 0.000 1.071 74 L CA 2.368 57.261 54.840 0.090 0.000 0.745 74 L CB -0.523 41.587 42.059 0.086 0.000 0.892 74 L HN 0.366 nan 8.230 nan 0.000 0.431 75 L N -1.075 120.237 121.223 0.148 0.000 2.013 75 L HA -0.283 4.064 4.340 0.011 0.000 0.212 75 L C 2.376 179.331 176.870 0.143 0.000 1.073 75 L CA 2.018 56.948 54.840 0.150 0.000 0.753 75 L CB -1.174 40.925 42.059 0.067 0.000 0.890 75 L HN 0.305 nan 8.230 nan 0.000 0.432 76 T N -1.524 113.109 114.554 0.132 0.000 2.833 76 T HA -0.260 4.097 4.350 0.011 0.000 0.269 76 T C 1.658 176.378 174.700 0.033 0.000 1.054 76 T CA 1.351 63.506 62.100 0.093 0.000 1.135 76 T CB -0.352 68.618 68.868 0.171 0.000 0.869 76 T HN 0.356 nan 8.240 nan 0.000 0.466 77 Y N 1.251 121.566 120.300 0.025 0.000 2.293 77 Y HA -0.135 4.420 4.550 0.010 0.000 0.291 77 Y C 1.930 177.682 175.900 -0.247 0.000 1.137 77 Y CA 1.285 59.314 58.100 -0.118 0.000 1.202 77 Y CB -0.094 38.323 38.460 -0.071 0.000 0.990 77 Y HN 0.323 nan 8.280 nan 0.000 0.537 78 H N -0.282 118.842 119.070 0.090 0.000 2.519 78 H HA 0.258 4.820 4.556 0.010 0.000 0.289 78 H C 1.641 176.938 175.328 -0.053 0.000 1.040 78 H CA 0.337 56.387 56.048 0.003 0.000 1.165 78 H CB -0.285 29.529 29.762 0.086 0.000 1.462 78 H HN 0.486 nan 8.280 nan 0.000 0.555 79 G N 1.216 110.006 108.800 -0.017 0.000 2.225 79 G HA2 -0.279 3.688 3.960 0.011 0.000 0.267 79 G HA3 -0.279 3.688 3.960 0.011 0.000 0.267 79 G C 0.176 175.077 174.900 0.003 0.000 1.024 79 G CA 0.613 45.691 45.100 -0.036 0.000 0.784 79 G HN 0.327 nan 8.290 nan 0.000 0.507 80 L N -1.582 119.664 121.223 0.038 0.000 2.293 80 L HA 0.969 5.316 4.340 0.011 0.000 0.264 80 L C 0.800 177.684 176.870 0.024 0.000 1.029 80 L CA -1.450 53.409 54.840 0.031 0.000 0.897 80 L CB 1.556 43.644 42.059 0.049 0.000 1.497 80 L HN 0.443 nan 8.230 nan 0.000 0.495 81 R N -1.826 118.684 120.500 0.016 0.000 2.690 81 R HA 0.374 4.720 4.340 0.011 0.000 0.269 81 R C -2.781 173.520 176.300 0.003 0.000 1.037 81 R CA -1.521 54.586 56.100 0.012 0.000 0.877 81 R CB 0.660 30.966 30.300 0.011 0.000 1.255 81 R HN 0.077 nan 8.270 nan 0.000 0.467 82 P HA -0.299 nan 4.420 nan 0.000 0.222 82 P C 0.430 177.721 177.300 -0.017 0.000 1.159 82 P CA 1.957 65.050 63.100 -0.012 0.000 0.920 82 P CB 0.135 31.842 31.700 0.012 0.000 0.793 83 E N -0.878 119.322 120.200 -0.001 0.000 2.130 83 E HA -0.210 4.146 4.350 0.011 0.000 0.196 83 E C 1.763 178.361 176.600 -0.002 0.000 0.998 83 E CA 1.448 57.850 56.400 0.003 0.000 0.806 83 E CB -0.833 28.874 29.700 0.011 0.000 0.738 83 E HN 0.383 nan 8.360 nan 0.000 0.459 84 D N -0.153 120.242 120.400 -0.007 0.000 2.104 84 D HA -0.137 4.509 4.640 0.011 0.000 0.194 84 D C 2.024 178.310 176.300 -0.023 0.000 0.994 84 D CA 1.233 55.226 54.000 -0.011 0.000 0.830 84 D CB -0.251 40.542 40.800 -0.011 0.000 0.959 84 D HN 0.091 nan 8.370 nan 0.000 0.452 85 V N 1.277 121.167 119.914 -0.041 0.000 2.358 85 V HA -0.132 3.994 4.120 0.011 0.000 0.246 85 V C 1.633 177.688 176.094 -0.066 0.000 1.047 85 V CA 0.706 62.964 62.300 -0.070 0.000 1.035 85 V CB -0.357 31.395 31.823 -0.119 0.000 0.658 85 V HN -0.043 nan 8.190 nan 0.000 0.452 89 L N 0.864 122.093 121.223 0.010 0.000 2.093 89 L HA -0.020 4.327 4.340 0.011 0.000 0.208 89 L C 2.487 179.408 176.870 0.085 0.000 1.085 89 L CA 1.823 56.675 54.840 0.020 0.000 0.755 89 L CB -0.406 41.647 42.059 -0.010 0.000 0.904 89 L HN 0.370 nan 8.230 nan 0.000 0.435 90 H N -0.106 118.952 119.070 -0.019 0.000 2.357 90 H HA -0.183 4.384 4.556 0.019 0.000 0.301 90 H C 2.489 177.812 175.328 -0.009 0.000 1.082 90 H CA 1.215 57.257 56.048 -0.010 0.000 1.342 90 H CB 0.281 30.038 29.762 -0.008 0.000 1.389 90 H HN 0.130 nan 8.280 nan 0.000 0.511 91 R N 0.493 120.968 120.500 -0.042 0.000 2.127 91 R HA -0.135 4.211 4.340 0.011 0.000 0.238 91 R C 2.155 178.421 176.300 -0.056 0.000 1.134 91 R CA 1.319 57.347 56.100 -0.120 0.000 0.975 91 R CB 0.090 30.342 30.300 -0.080 0.000 0.865 91 R HN 0.403 nan 8.270 nan 0.000 0.447 92 R N 0.256 120.752 120.500 -0.008 0.000 2.062 92 R HA -0.008 4.338 4.340 0.011 0.000 0.213 92 R C 0.226 176.538 176.300 0.021 0.000 1.214 92 R CA 0.680 56.782 56.100 0.002 0.000 0.951 92 R CB -0.367 29.936 30.300 0.006 0.000 0.804 92 R HN 0.021 nan 8.270 nan 0.000 0.473 93 E N 0.589 120.814 120.200 0.042 0.000 2.220 93 E HA 0.278 4.634 4.350 0.011 0.000 0.272 93 E C 0.017 176.672 176.600 0.091 0.000 1.099 93 E CA 0.891 57.322 56.400 0.052 0.000 0.907 93 E CB 0.751 30.478 29.700 0.046 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 3.966 3.960 0.011 0.000 0.244 94 G HA3 0.000 3.966 3.960 0.011 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