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 3e1a_1_H DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.572 174.600 -0.047 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.307 63.200 0.179 0.000 0.593 2 L N 0.780 121.843 121.223 -0.265 0.000 2.335 2 L HA 0.995 5.335 4.340 -0.000 0.000 0.268 2 L C 0.067 176.779 176.870 -0.264 0.000 1.016 2 L CA -0.748 53.717 54.840 -0.625 0.000 0.805 2 L CB 1.389 42.943 42.059 -0.843 0.000 1.311 2 L HN 0.134 nan 8.230 nan 0.000 0.456 3 S N -1.546 114.031 115.700 -0.206 0.000 2.687 3 S HA 0.198 4.668 4.470 -0.000 0.000 0.283 3 S C 0.711 175.279 174.600 -0.053 0.000 1.170 3 S CA 0.085 58.236 58.200 -0.083 0.000 1.008 3 S CB 1.412 64.592 63.200 -0.034 0.000 1.026 3 S HN 0.788 nan 8.310 nan 0.000 0.541 4 T N -0.387 114.151 114.554 -0.028 0.000 3.163 4 T HA 0.017 4.367 4.350 -0.000 0.000 0.260 4 T C 1.272 175.969 174.700 -0.005 0.000 1.156 4 T CA 1.201 63.291 62.100 -0.016 0.000 1.072 4 T CB -0.682 68.181 68.868 -0.009 0.000 0.937 4 T HN 0.742 nan 8.240 nan 0.000 0.528 5 E N 0.161 120.359 120.200 -0.003 0.000 2.031 5 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 5 E C 2.300 178.907 176.600 0.012 0.000 0.994 5 E CA 1.133 57.537 56.400 0.008 0.000 0.800 5 E CB -0.245 29.463 29.700 0.014 0.000 0.752 5 E HN 0.609 nan 8.360 nan 0.000 0.447 6 A N 0.141 122.964 122.820 0.005 0.000 1.968 6 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 6 A C 2.302 179.894 177.584 0.013 0.000 1.169 6 A CA 1.992 54.036 52.037 0.013 0.000 0.638 6 A CB -0.612 18.389 19.000 0.001 0.000 0.812 6 A HN 0.495 nan 8.150 nan 0.000 0.446 7 T N -3.437 111.116 114.554 -0.002 0.000 2.983 7 T HA 0.294 4.644 4.350 -0.000 0.000 0.250 7 T C 2.017 176.729 174.700 0.020 0.000 1.037 7 T CA 1.160 63.262 62.100 0.003 0.000 1.142 7 T CB -0.546 68.311 68.868 -0.017 0.000 0.876 7 T HN 0.516 nan 8.240 nan 0.000 0.455 8 A N 2.007 124.836 122.820 0.016 0.000 1.997 8 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 8 A C 2.313 179.917 177.584 0.033 0.000 1.172 8 A CA 2.306 54.356 52.037 0.022 0.000 0.645 8 A CB -0.760 18.248 19.000 0.013 0.000 0.813 8 A HN 0.495 nan 8.150 nan 0.000 0.454 9 K N -0.126 120.297 120.400 0.039 0.000 2.116 9 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 9 K C 1.555 178.213 176.600 0.096 0.000 1.052 9 K CA 1.144 57.462 56.287 0.050 0.000 0.952 9 K CB -0.483 32.044 32.500 0.045 0.000 0.729 9 K HN 0.490 nan 8.250 nan 0.000 0.446 10 I N -0.088 120.557 120.570 0.125 0.000 2.163 10 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 10 I C 1.981 178.242 176.117 0.240 0.000 1.085 10 I CA 0.989 62.425 61.300 0.226 0.000 1.347 10 I CB -0.270 37.797 38.000 0.113 0.000 1.044 10 I HN -0.103 nan 8.210 nan 0.000 0.408 11 V N -0.255 119.734 119.914 0.125 0.000 2.343 11 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 11 V C 2.584 178.722 176.094 0.073 0.000 1.051 11 V CA 2.255 64.611 62.300 0.094 0.000 1.036 11 V CB -0.625 31.230 31.823 0.053 0.000 0.654 11 V HN 0.467 nan 8.190 nan 0.000 0.451 12 S N -0.586 115.142 115.700 0.047 0.000 2.355 12 S HA -0.219 4.250 4.470 -0.000 0.000 0.222 12 S C 1.980 176.556 174.600 -0.040 0.000 1.031 12 S CA 1.870 60.074 58.200 0.006 0.000 0.993 12 S CB -0.223 62.978 63.200 0.001 0.000 0.859 12 S HN 0.725 nan 8.310 nan 0.000 0.453 13 E N -0.824 119.338 120.200 -0.063 0.000 2.106 13 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 13 E C 1.211 177.446 176.600 -0.608 0.000 0.984 13 E CA 1.190 57.406 56.400 -0.306 0.000 0.806 13 E CB -0.100 29.387 29.700 -0.355 0.000 0.750 13 E HN 0.629 nan 8.360 nan 0.000 0.458 14 F N -0.151 119.798 119.950 -0.000 0.000 2.706 14 F HA 0.244 4.771 4.527 0.000 0.000 0.308 14 F C 1.440 177.242 175.800 0.004 0.000 1.095 14 F CA -0.307 57.694 58.000 0.001 0.000 1.244 14 F CB 0.511 39.512 39.000 0.002 0.000 1.063 14 F HN -0.097 nan 8.300 nan 0.000 0.582 15 G N 0.014 108.879 108.800 0.107 0.000 2.611 15 G HA2 0.302 4.262 3.960 -0.000 0.000 0.273 15 G HA3 0.302 4.262 3.960 -0.000 0.000 0.273 15 G C 0.659 175.573 174.900 0.022 0.000 1.305 15 G CA -0.216 44.922 45.100 0.063 0.000 1.010 15 G HN 0.218 nan 8.290 nan 0.000 0.509 16 R N -2.158 118.353 120.500 0.019 0.000 2.702 16 R HA 0.176 4.516 4.340 -0.000 0.000 0.223 16 R C 0.522 176.825 176.300 0.004 0.000 0.953 16 R CA 1.123 57.228 56.100 0.009 0.000 1.068 16 R CB 0.598 30.909 30.300 0.019 0.000 1.600 16 R HN 0.688 nan 8.270 nan 0.000 0.602 17 D N -1.257 119.148 120.400 0.008 0.000 2.430 17 D HA 0.238 4.878 4.640 -0.000 0.000 0.101 17 D C -0.408 175.897 176.300 0.007 0.000 1.480 17 D CA 0.068 54.071 54.000 0.005 0.000 1.375 17 D CB 0.163 40.967 40.800 0.006 0.000 2.356 17 D HN 0.089 nan 8.370 nan 0.000 0.215 18 A N -0.526 122.299 122.820 0.010 0.000 2.527 18 A HA 0.627 4.947 4.320 -0.000 0.000 0.293 18 A C -1.101 176.492 177.584 0.014 0.000 1.117 18 A CA -0.573 51.470 52.037 0.010 0.000 0.723 18 A CB 0.829 19.834 19.000 0.008 0.000 1.313 18 A HN 0.289 nan 8.150 nan 0.000 0.411 19 N N 1.650 120.358 118.700 0.014 0.000 2.777 19 N HA -0.140 4.600 4.740 -0.000 0.000 0.301 19 N C -0.592 174.930 175.510 0.021 0.000 1.107 19 N CA 1.366 54.426 53.050 0.016 0.000 0.790 19 N CB -0.249 38.246 38.487 0.013 0.000 0.980 19 N HN 0.646 nan 8.380 nan 0.000 0.584 20 D N -1.161 119.255 120.400 0.027 0.000 2.469 20 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 20 D C 1.687 178.010 176.300 0.038 0.000 1.135 20 D CA 0.562 54.584 54.000 0.035 0.000 0.834 20 D CB 0.186 41.013 40.800 0.045 0.000 1.009 20 D HN 0.578 nan 8.370 nan 0.000 0.507 21 T N -1.470 113.102 114.554 0.030 0.000 2.778 21 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 21 T C 1.873 176.585 174.700 0.019 0.000 1.050 21 T CA 1.632 63.748 62.100 0.027 0.000 1.137 21 T CB -0.285 68.595 68.868 0.019 0.000 0.860 21 T HN 0.105 nan 8.240 nan 0.000 0.468 22 G N 0.211 109.020 108.800 0.016 0.000 3.126 22 G HA2 0.292 4.252 3.960 -0.000 0.000 0.224 22 G HA3 0.292 4.252 3.960 -0.000 0.000 0.224 22 G C 0.512 175.421 174.900 0.015 0.000 1.142 22 G CA -0.063 45.042 45.100 0.009 0.000 0.759 22 G HN 0.554 nan 8.290 nan 0.000 0.550 23 S N 0.392 116.108 115.700 0.028 0.000 2.566 23 S HA 0.186 4.656 4.470 -0.000 0.000 0.280 23 S C 2.327 176.954 174.600 0.045 0.000 1.343 23 S CA 0.605 58.829 58.200 0.040 0.000 1.036 23 S CB 0.785 64.014 63.200 0.050 0.000 0.866 23 S HN 0.507 nan 8.310 nan 0.000 0.526 24 T N 1.644 116.234 114.554 0.061 0.000 2.665 24 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 24 T C 1.233 175.966 174.700 0.055 0.000 1.035 24 T CA 1.879 64.021 62.100 0.070 0.000 1.151 24 T CB -0.679 68.260 68.868 0.118 0.000 0.862 24 T HN 0.772 nan 8.240 nan 0.000 0.438 25 E N 0.701 120.944 120.200 0.071 0.000 2.274 25 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 25 E C 2.309 178.915 176.600 0.009 0.000 0.996 25 E CA 0.732 57.173 56.400 0.068 0.000 0.840 25 E CB -0.149 29.648 29.700 0.162 0.000 0.772 25 E HN 0.452 nan 8.360 nan 0.000 0.491 26 V N 0.637 120.576 119.914 0.042 0.000 2.379 26 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 26 V C 2.318 178.384 176.094 -0.046 0.000 1.035 26 V CA 1.368 63.682 62.300 0.024 0.000 1.035 26 V CB -0.439 31.428 31.823 0.074 0.000 0.673 26 V HN 0.180 nan 8.190 nan 0.000 0.457 27 Q N -0.104 119.680 119.800 -0.028 0.000 2.084 27 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 27 Q C 2.316 178.272 176.000 -0.073 0.000 0.978 27 Q CA 1.886 57.664 55.803 -0.041 0.000 0.844 27 Q CB -0.078 28.646 28.738 -0.022 0.000 0.898 27 Q HN 0.549 nan 8.270 nan 0.000 0.426 28 V N 0.390 120.253 119.914 -0.085 0.000 2.358 28 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 28 V C 2.241 178.210 176.094 -0.208 0.000 1.047 28 V CA 1.640 63.873 62.300 -0.112 0.000 1.035 28 V CB -0.920 30.860 31.823 -0.072 0.000 0.658 28 V HN 0.416 nan 8.190 nan 0.000 0.452 29 A N 0.082 122.682 122.820 -0.367 0.000 1.883 29 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 29 A C 2.175 179.583 177.584 -0.293 0.000 1.186 29 A CA 2.200 53.904 52.037 -0.553 0.000 0.624 29 A CB -0.705 17.581 19.000 -1.190 0.000 0.822 29 A HN 0.438 nan 8.150 nan 0.000 0.444 30 L N -0.810 120.300 121.223 -0.188 0.000 1.987 30 L HA -0.256 4.084 4.340 -0.000 0.000 0.230 30 L C 2.289 179.101 176.870 -0.096 0.000 1.089 30 L CA 2.432 57.209 54.840 -0.105 0.000 0.802 30 L CB -0.641 41.376 42.059 -0.069 0.000 0.905 30 L HN 0.321 nan 8.230 nan 0.000 0.441 31 L N -1.049 120.116 121.223 -0.096 0.000 2.141 31 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 31 L C 2.398 179.214 176.870 -0.090 0.000 1.094 31 L CA 2.159 56.950 54.840 -0.082 0.000 0.763 31 L CB -1.089 40.928 42.059 -0.070 0.000 0.908 31 L HN 0.389 nan 8.230 nan 0.000 0.437 32 T N -1.061 113.428 114.554 -0.108 0.000 2.857 32 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 32 T C 1.968 176.621 174.700 -0.078 0.000 1.048 32 T CA 1.028 63.070 62.100 -0.098 0.000 1.139 32 T CB -0.283 68.513 68.868 -0.120 0.000 0.874 32 T HN 0.378 nan 8.240 nan 0.000 0.455 33 A N 1.175 123.950 122.820 -0.075 0.000 1.972 33 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 33 A C 2.254 179.836 177.584 -0.002 0.000 1.169 33 A CA 1.706 53.726 52.037 -0.028 0.000 0.635 33 A CB -0.603 18.375 19.000 -0.037 0.000 0.810 33 A HN 0.545 nan 8.150 nan 0.000 0.446 34 Q N -0.388 119.392 119.800 -0.033 0.000 2.033 34 Q HA -0.058 4.282 4.340 -0.000 0.000 0.196 34 Q C 1.949 177.923 176.000 -0.043 0.000 0.970 34 Q CA 1.284 57.072 55.803 -0.024 0.000 0.828 34 Q CB -0.227 28.485 28.738 -0.044 0.000 0.895 34 Q HN 0.665 nan 8.270 nan 0.000 0.440 35 I N 1.157 121.672 120.570 -0.092 0.000 2.091 35 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 35 I C 2.227 178.256 176.117 -0.147 0.000 1.061 35 I CA 1.717 62.922 61.300 -0.157 0.000 1.317 35 I CB -0.483 37.432 38.000 -0.141 0.000 1.031 35 I HN 0.363 nan 8.210 nan 0.000 0.401 36 N N -0.325 118.328 118.700 -0.077 0.000 2.272 36 N HA -0.267 4.473 4.740 -0.000 0.000 0.185 36 N C 1.871 177.384 175.510 0.004 0.000 1.014 36 N CA 1.264 54.288 53.050 -0.043 0.000 0.870 36 N CB -0.066 38.409 38.487 -0.020 0.000 0.975 36 N HN 0.353 nan 8.380 nan 0.000 0.433 37 H N -0.623 118.414 119.070 -0.055 0.000 2.343 37 H HA 0.170 4.726 4.556 -0.000 0.000 0.303 37 H C 1.801 177.087 175.328 -0.070 0.000 1.068 37 H CA 1.219 57.270 56.048 0.006 0.000 1.359 37 H CB -0.003 29.794 29.762 0.058 0.000 1.402 37 H HN 0.141 nan 8.280 nan 0.000 0.515 38 L N 0.155 121.285 121.223 -0.156 0.000 2.083 38 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 38 L C 2.421 178.960 176.870 -0.551 0.000 1.083 38 L CA 1.284 55.784 54.840 -0.567 0.000 0.752 38 L CB -0.367 41.305 42.059 -0.644 0.000 0.899 38 L HN 0.397 nan 8.230 nan 0.000 0.433 39 Q N -0.024 119.549 119.800 -0.379 0.000 2.449 39 Q HA -0.176 4.164 4.340 -0.000 0.000 0.214 39 Q C 1.846 177.797 176.000 -0.082 0.000 0.986 39 Q CA 1.161 56.841 55.803 -0.205 0.000 0.893 39 Q CB -0.054 28.586 28.738 -0.164 0.000 0.940 39 Q HN 0.561 nan 8.270 nan 0.000 0.477 40 G N -1.247 107.501 108.800 -0.087 0.000 2.838 40 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.210 40 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.210 40 G C 0.675 175.652 174.900 0.128 0.000 1.153 40 G CA 0.647 45.739 45.100 -0.013 0.000 0.778 40 G HN 0.680 nan 8.290 nan 0.000 0.539 41 H N -4.452 114.674 119.070 0.093 0.000 3.771 41 H HA 0.340 4.896 4.556 -0.000 0.000 0.260 41 H C 1.478 176.951 175.328 0.243 0.000 1.158 41 H CA -0.592 55.542 56.048 0.144 0.000 1.170 41 H CB -0.424 29.408 29.762 0.117 0.000 1.539 41 H HN 0.108 nan 8.280 nan 0.000 0.634 42 F N 2.143 122.090 119.950 -0.005 0.000 2.287 42 F HA -0.126 4.401 4.527 -0.000 0.000 0.301 42 F C 2.555 178.389 175.800 0.057 0.000 1.069 42 F CA 0.668 58.678 58.000 0.016 0.000 1.372 42 F CB 0.022 38.982 39.000 -0.067 0.000 1.056 42 F HN 0.471 nan 8.300 nan 0.000 0.523 43 A N -0.478 122.452 122.820 0.183 0.000 2.139 43 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 43 A C 0.865 178.471 177.584 0.037 0.000 1.159 43 A CA 1.188 53.281 52.037 0.094 0.000 0.662 43 A CB -0.495 18.551 19.000 0.077 0.000 0.796 43 A HN 0.396 nan 8.150 nan 0.000 0.463 44 E N -3.362 116.857 120.200 0.031 0.000 2.264 44 E HA 0.505 4.855 4.350 -0.000 0.000 0.260 44 E C 0.082 176.592 176.600 -0.151 0.000 0.961 44 E CA -0.775 55.551 56.400 -0.124 0.000 0.834 44 E CB 0.680 30.257 29.700 -0.205 0.000 1.230 44 E HN 0.469 nan 8.360 nan 0.000 0.412 45 H N 0.302 119.363 119.070 -0.015 0.000 4.392 45 H HA -0.223 4.333 4.556 -0.000 0.000 0.131 45 H C 0.373 175.687 175.328 -0.024 0.000 0.736 45 H CA 1.256 57.289 56.048 -0.024 0.000 1.251 45 H CB -1.278 28.463 29.762 -0.036 0.000 0.781 45 H HN 0.697 nan 8.280 nan 0.000 0.503 46 K N -1.711 118.694 120.400 0.008 0.000 3.577 46 K HA -0.276 4.044 4.320 -0.000 0.000 0.300 46 K C 0.347 176.960 176.600 0.022 0.000 1.235 46 K CA 1.944 58.236 56.287 0.008 0.000 1.028 46 K CB -0.659 31.831 32.500 -0.015 0.000 1.306 46 K HN 0.302 nan 8.250 nan 0.000 0.432 47 K N 0.935 121.355 120.400 0.034 0.000 2.619 47 K HA 0.043 4.363 4.320 -0.000 0.000 0.201 47 K C -0.065 176.569 176.600 0.057 0.000 1.090 47 K CA 0.482 56.774 56.287 0.008 0.000 1.063 47 K CB 0.618 33.104 32.500 -0.023 0.000 0.810 47 K HN 0.393 nan 8.250 nan 0.000 0.506 48 D N -0.193 120.265 120.400 0.096 0.000 2.368 48 D HA -0.126 4.514 4.640 -0.000 0.000 0.250 48 D C 0.718 177.063 176.300 0.074 0.000 1.142 48 D CA 0.234 54.254 54.000 0.032 0.000 0.925 48 D CB -0.157 40.572 40.800 -0.119 0.000 0.896 48 D HN 0.358 nan 8.370 nan 0.000 0.525 49 H N -0.786 118.275 119.070 -0.016 0.000 2.521 49 H HA -0.113 4.443 4.556 0.000 0.000 0.286 49 H C 1.504 176.879 175.328 0.078 0.000 1.034 49 H CA 0.579 56.640 56.048 0.022 0.000 1.278 49 H CB 0.149 29.928 29.762 0.029 0.000 1.386 49 H HN 0.285 nan 8.280 nan 0.000 0.567 50 H N 0.405 119.518 119.070 0.072 0.000 2.319 50 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 50 H C 2.578 177.910 175.328 0.006 0.000 1.097 50 H CA 1.753 57.816 56.048 0.024 0.000 1.285 50 H CB -0.048 29.712 29.762 -0.003 0.000 1.368 50 H HN 0.097 nan 8.280 nan 0.000 0.495 51 S N -0.310 115.422 115.700 0.053 0.000 2.338 51 S HA -0.164 4.306 4.470 -0.000 0.000 0.218 51 S C 2.304 176.939 174.600 0.058 0.000 1.032 51 S CA 1.480 59.671 58.200 -0.015 0.000 0.999 51 S CB -0.261 62.848 63.200 -0.152 0.000 0.905 51 S HN 0.667 nan 8.310 nan 0.000 0.439 52 R N 0.833 121.360 120.500 0.044 0.000 2.170 52 R HA -0.056 4.284 4.340 -0.000 0.000 0.242 52 R C 2.372 178.750 176.300 0.130 0.000 1.145 52 R CA 1.522 57.727 56.100 0.175 0.000 0.984 52 R CB -0.531 29.782 30.300 0.023 0.000 0.869 52 R HN 0.260 nan 8.270 nan 0.000 0.455 53 R N 0.938 121.470 120.500 0.053 0.000 2.189 53 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 53 R C 1.977 178.290 176.300 0.020 0.000 1.074 53 R CA 1.303 57.417 56.100 0.024 0.000 0.991 53 R CB -0.569 29.738 30.300 0.012 0.000 0.883 53 R HN 0.459 nan 8.270 nan 0.000 0.457 54 G N 2.271 111.092 108.800 0.035 0.000 2.545 54 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 54 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 54 G C 1.445 176.348 174.900 0.005 0.000 1.218 54 G CA 0.563 45.678 45.100 0.024 0.000 0.787 54 G HN 0.294 nan 8.290 nan 0.000 0.571 55 L N 0.286 121.519 121.223 0.016 0.000 2.043 55 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 55 L C 2.723 179.540 176.870 -0.089 0.000 1.075 55 L CA 2.280 57.051 54.840 -0.115 0.000 0.752 55 L CB -0.778 41.110 42.059 -0.284 0.000 0.891 55 L HN 0.307 nan 8.230 nan 0.000 0.432 56 L N 0.275 121.477 121.223 -0.034 0.000 2.005 56 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 56 L C 2.842 179.693 176.870 -0.032 0.000 1.072 56 L CA 1.735 56.556 54.840 -0.032 0.000 0.744 56 L CB -0.955 41.094 42.059 -0.016 0.000 0.895 56 L HN 0.221 nan 8.230 nan 0.000 0.433 57 R N 0.709 121.195 120.500 -0.024 0.000 2.091 57 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 57 R C 2.243 178.523 176.300 -0.033 0.000 1.136 57 R CA 2.536 58.621 56.100 -0.025 0.000 0.959 57 R CB -0.780 29.508 30.300 -0.020 0.000 0.856 57 R HN 0.744 nan 8.270 nan 0.000 0.437 58 M N -1.288 118.288 119.600 -0.041 0.000 2.394 58 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 58 M C 1.933 178.200 176.300 -0.054 0.000 1.073 58 M CA 1.411 56.682 55.300 -0.049 0.000 1.111 58 M CB -0.152 32.415 32.600 -0.055 0.000 1.401 58 M HN -0.069 nan 8.290 nan 0.000 0.448 59 V N 0.164 120.044 119.914 -0.057 0.000 2.446 59 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 59 V C 2.206 178.278 176.094 -0.036 0.000 1.039 59 V CA 1.989 64.257 62.300 -0.053 0.000 1.045 59 V CB -0.055 31.730 31.823 -0.064 0.000 0.681 59 V HN 0.652 nan 8.190 nan 0.000 0.459 60 S N -0.003 115.678 115.700 -0.031 0.000 2.374 60 S HA -0.306 4.164 4.470 -0.000 0.000 0.227 60 S C 1.822 176.409 174.600 -0.022 0.000 1.037 60 S CA 2.161 60.347 58.200 -0.022 0.000 1.024 60 S CB -0.366 62.822 63.200 -0.020 0.000 0.861 60 S HN 0.731 nan 8.310 nan 0.000 0.456 61 Q N 0.466 120.248 119.800 -0.030 0.000 2.084 61 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 61 Q C 2.428 178.413 176.000 -0.025 0.000 0.978 61 Q CA 1.113 56.896 55.803 -0.033 0.000 0.844 61 Q CB -0.211 28.502 28.738 -0.042 0.000 0.898 61 Q HN 0.431 nan 8.270 nan 0.000 0.426 62 R N 0.971 121.455 120.500 -0.027 0.000 2.083 62 R HA -0.160 4.179 4.340 -0.000 0.000 0.237 62 R C 2.321 178.623 176.300 0.002 0.000 1.137 62 R CA 1.425 57.512 56.100 -0.022 0.000 0.951 62 R CB -0.087 30.191 30.300 -0.037 0.000 0.851 62 R HN 0.109 nan 8.270 nan 0.000 0.434 63 R N 0.563 121.065 120.500 0.003 0.000 2.081 63 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 63 R C 1.987 178.306 176.300 0.032 0.000 1.131 63 R CA 1.868 57.980 56.100 0.019 0.000 0.960 63 R CB 0.038 30.343 30.300 0.008 0.000 0.856 63 R HN 0.210 nan 8.270 nan 0.000 0.436 64 K N 0.002 120.413 120.400 0.019 0.000 2.031 64 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 64 K C 1.987 178.617 176.600 0.049 0.000 1.049 64 K CA 0.824 57.124 56.287 0.022 0.000 0.939 64 K CB -0.227 32.270 32.500 -0.005 0.000 0.717 64 K HN 0.057 nan 8.250 nan 0.000 0.438 65 L N 1.441 122.686 121.223 0.037 0.000 2.191 65 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 65 L C 1.937 178.904 176.870 0.162 0.000 1.103 65 L CA 1.222 56.108 54.840 0.076 0.000 0.769 65 L CB -0.366 41.704 42.059 0.019 0.000 0.908 65 L HN 0.093 nan 8.230 nan 0.000 0.438 66 L N -0.732 120.567 121.223 0.127 0.000 2.027 66 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 66 L C 2.268 179.211 176.870 0.122 0.000 1.074 66 L CA 1.924 56.867 54.840 0.172 0.000 0.745 66 L CB -0.799 41.359 42.059 0.165 0.000 0.898 66 L HN 0.376 nan 8.230 nan 0.000 0.433 67 D N -1.825 118.625 120.400 0.083 0.000 2.149 67 D HA -0.287 4.353 4.640 -0.000 0.000 0.198 67 D C 1.989 178.305 176.300 0.026 0.000 0.990 67 D CA 1.417 55.432 54.000 0.026 0.000 0.839 67 D CB 0.049 40.872 40.800 0.039 0.000 0.948 67 D HN 0.489 nan 8.370 nan 0.000 0.460 68 Y N 0.967 121.239 120.300 -0.047 0.000 2.133 68 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 68 Y C 2.193 178.059 175.900 -0.056 0.000 1.134 68 Y CA 1.054 59.128 58.100 -0.045 0.000 1.133 68 Y CB -0.584 37.863 38.460 -0.022 0.000 0.987 68 Y HN -0.070 nan 8.280 nan 0.000 0.502 69 L N 1.411 122.652 121.223 0.029 0.000 2.079 69 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 69 L C 2.490 179.254 176.870 -0.177 0.000 1.081 69 L CA 2.175 56.986 54.840 -0.048 0.000 0.752 69 L CB -0.978 41.172 42.059 0.151 0.000 0.896 69 L HN 0.341 nan 8.230 nan 0.000 0.433 70 K N -0.616 119.553 120.400 -0.385 0.000 2.020 70 K HA -0.283 4.037 4.320 -0.000 0.000 0.212 70 K C 2.410 178.772 176.600 -0.397 0.000 1.050 70 K CA 2.026 57.862 56.287 -0.753 0.000 0.929 70 K CB -0.287 31.645 32.500 -0.946 0.000 0.714 70 K HN 0.260 nan 8.250 nan 0.000 0.443 71 R N 0.369 120.682 120.500 -0.312 0.000 2.070 71 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 71 R C 2.224 178.374 176.300 -0.250 0.000 1.137 71 R CA 1.664 57.619 56.100 -0.242 0.000 0.945 71 R CB -0.014 30.157 30.300 -0.216 0.000 0.845 71 R HN 0.079 nan 8.270 nan 0.000 0.430 72 K N 0.009 120.190 120.400 -0.365 0.000 1.991 72 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 72 K C 0.089 176.581 176.600 -0.179 0.000 1.049 72 K CA 1.270 57.357 56.287 -0.333 0.000 0.932 72 K CB -0.239 31.951 32.500 -0.517 0.000 0.717 72 K HN 0.190 nan 8.250 nan 0.000 0.441 73 D N -0.664 119.654 120.400 -0.137 0.000 2.354 73 D HA 0.051 4.691 4.640 -0.000 0.000 0.230 73 D C -0.071 176.236 176.300 0.011 0.000 1.361 73 D CA -0.138 53.832 54.000 -0.050 0.000 0.992 73 D CB 1.308 42.094 40.800 -0.024 0.000 1.409 73 D HN -0.224 nan 8.370 nan 0.000 0.573 74 V N 3.457 123.382 119.914 0.018 0.000 2.719 74 V HA 0.042 4.162 4.120 -0.000 0.000 0.252 74 V C 1.980 178.164 176.094 0.150 0.000 1.065 74 V CA 2.183 64.534 62.300 0.084 0.000 1.086 74 V CB -0.055 31.792 31.823 0.040 0.000 0.700 74 V HN 0.618 nan 8.190 nan 0.000 0.467 75 A N 0.038 122.909 122.820 0.086 0.000 1.845 75 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 75 A C 2.307 179.939 177.584 0.079 0.000 1.195 75 A CA 1.892 53.970 52.037 0.068 0.000 0.616 75 A CB -0.740 18.285 19.000 0.041 0.000 0.832 75 A HN 0.490 nan 8.150 nan 0.000 0.443 76 R N -1.913 118.637 120.500 0.084 0.000 2.162 76 R HA -0.273 4.067 4.340 -0.000 0.000 0.245 76 R C 2.186 178.567 176.300 0.135 0.000 1.129 76 R CA 2.473 58.632 56.100 0.097 0.000 0.940 76 R CB -0.778 29.574 30.300 0.087 0.000 0.875 76 R HN 0.724 nan 8.270 nan 0.000 0.437 77 Y N 1.306 121.614 120.300 0.013 0.000 2.097 77 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 77 Y C 2.557 178.469 175.900 0.020 0.000 1.152 77 Y CA 2.316 60.425 58.100 0.014 0.000 1.136 77 Y CB -0.729 37.730 38.460 -0.002 0.000 0.975 77 Y HN 0.221 nan 8.280 nan 0.000 0.498 78 T N -1.512 112.990 114.554 -0.085 0.000 2.951 78 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 78 T C 1.948 176.569 174.700 -0.132 0.000 1.073 78 T CA 1.324 63.291 62.100 -0.222 0.000 1.134 78 T CB -0.429 68.429 68.868 -0.016 0.000 0.884 78 T HN 0.423 nan 8.240 nan 0.000 0.479 79 R N -0.186 120.286 120.500 -0.047 0.000 2.200 79 R HA 0.238 4.578 4.340 -0.000 0.000 0.208 79 R C 2.176 178.479 176.300 0.004 0.000 1.033 79 R CA 0.269 56.360 56.100 -0.015 0.000 1.000 79 R CB -0.289 30.018 30.300 0.013 0.000 0.906 79 R HN 0.344 nan 8.270 nan 0.000 0.462 80 L N 1.393 122.614 121.223 -0.003 0.000 2.044 80 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 80 L C 2.035 178.900 176.870 -0.008 0.000 1.075 80 L CA 1.571 56.436 54.840 0.042 0.000 0.747 80 L CB -0.334 41.742 42.059 0.028 0.000 0.903 80 L HN 0.333 nan 8.230 nan 0.000 0.435 81 I N -3.131 117.366 120.570 -0.122 0.000 2.361 81 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 81 I C 1.652 177.726 176.117 -0.071 0.000 1.133 81 I CA 1.239 62.459 61.300 -0.133 0.000 1.413 81 I CB -0.776 37.070 38.000 -0.257 0.000 1.073 81 I HN 0.172 nan 8.210 nan 0.000 0.424 82 E N 1.574 121.740 120.200 -0.057 0.000 2.516 82 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 82 E C 1.862 178.469 176.600 0.012 0.000 1.069 82 E CA 0.551 56.937 56.400 -0.024 0.000 0.876 82 E CB -0.005 29.680 29.700 -0.026 0.000 0.843 82 E HN 0.687 nan 8.360 nan 0.000 0.530 83 R N -0.680 119.851 120.500 0.051 0.000 2.250 83 R HA 0.276 4.616 4.340 -0.000 0.000 0.194 83 R C 1.772 178.142 176.300 0.117 0.000 0.927 83 R CA 0.161 56.333 56.100 0.119 0.000 1.052 83 R CB 0.626 31.068 30.300 0.237 0.000 1.055 83 R HN 0.044 nan 8.270 nan 0.000 0.537 84 L N -1.139 120.117 121.223 0.053 0.000 3.039 84 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 84 L C 1.174 178.031 176.870 -0.021 0.000 1.169 84 L CA 0.259 55.098 54.840 -0.000 0.000 0.986 84 L CB 0.903 42.925 42.059 -0.063 0.000 1.377 84 L HN 0.355 nan 8.230 nan 0.000 0.575 85 G N 2.493 111.278 108.800 -0.024 0.000 3.879 85 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.318 85 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.318 85 G C 0.952 175.829 174.900 -0.039 0.000 1.344 85 G CA 1.346 46.428 45.100 -0.030 0.000 1.024 85 G HN 0.619 nan 8.290 nan 0.000 0.681 86 L N -1.702 119.502 121.223 -0.030 0.000 4.925 86 L HA -0.396 3.944 4.340 -0.000 0.000 0.450 86 L C 1.886 178.753 176.870 -0.005 0.000 1.081 86 L CA 3.071 57.897 54.840 -0.024 0.000 0.926 86 L CB -1.525 40.515 42.059 -0.032 0.000 1.764 86 L HN 0.681 nan 8.230 nan 0.000 0.911 87 R N 0.774 121.272 120.500 -0.002 0.000 2.170 87 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 87 R C 1.197 177.517 176.300 0.033 0.000 1.145 87 R CA 1.323 57.441 56.100 0.029 0.000 0.984 87 R CB -0.546 29.768 30.300 0.023 0.000 0.869 87 R HN 0.628 nan 8.270 nan 0.000 0.455 88 R N 0.000 120.509 120.500 0.014 0.000 2.786 88 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 88 R CA 0.000 56.106 56.100 0.009 0.000 0.921 88 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535