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 3ofo_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL 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 0.000 174.625 174.600 0.041 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 L N 1.810 123.052 121.223 0.032 0.000 3.586 2 L HA 0.355 4.695 4.340 0.001 0.000 0.267 2 L C -0.313 176.563 176.870 0.009 0.000 0.980 2 L CA 0.004 54.861 54.840 0.029 0.000 1.199 2 L CB 1.067 43.145 42.059 0.032 0.000 1.946 2 L HN 0.109 nan 8.230 nan 0.000 0.595 3 S N 1.623 117.320 115.700 -0.003 0.000 2.885 3 S HA 0.019 4.489 4.470 0.001 0.000 0.334 3 S C 1.678 176.278 174.600 -0.001 0.000 1.224 3 S CA 0.659 58.855 58.200 -0.006 0.000 1.080 3 S CB 0.221 63.411 63.200 -0.016 0.000 0.801 3 S HN 0.914 nan 8.310 nan 0.000 0.510 4 T N 2.887 117.442 114.554 0.001 0.000 2.680 4 T HA -0.312 4.039 4.350 0.001 0.000 0.268 4 T C 1.519 176.222 174.700 0.005 0.000 1.033 4 T CA 1.847 63.950 62.100 0.004 0.000 1.152 4 T CB -0.719 68.151 68.868 0.003 0.000 0.859 4 T HN 0.931 nan 8.240 nan 0.000 0.452 5 E N 2.103 122.304 120.200 0.001 0.000 2.204 5 E HA 0.050 4.400 4.350 0.001 0.000 0.194 5 E C 2.315 178.917 176.600 0.003 0.000 0.989 5 E CA 0.838 57.239 56.400 0.002 0.000 0.824 5 E CB -0.496 29.203 29.700 -0.002 0.000 0.756 5 E HN 0.638 nan 8.360 nan 0.000 0.477 6 A N 1.202 124.023 122.820 0.001 0.000 1.898 6 A HA -0.118 4.202 4.320 0.001 0.000 0.214 6 A C 2.530 180.124 177.584 0.016 0.000 1.183 6 A CA 1.799 53.837 52.037 0.002 0.000 0.622 6 A CB -1.071 17.921 19.000 -0.013 0.000 0.824 6 A HN 0.456 nan 8.150 nan 0.000 0.444 7 T N -1.605 112.959 114.554 0.017 0.000 2.904 7 T HA 0.099 4.450 4.350 0.001 0.000 0.267 7 T C 1.927 176.649 174.700 0.036 0.000 1.059 7 T CA 1.716 63.832 62.100 0.027 0.000 1.137 7 T CB -0.454 68.425 68.868 0.019 0.000 0.879 7 T HN 0.500 nan 8.240 nan 0.000 0.467 8 A N 2.126 124.962 122.820 0.027 0.000 1.883 8 A HA -0.090 4.230 4.320 0.001 0.000 0.217 8 A C 2.409 180.016 177.584 0.037 0.000 1.186 8 A CA 1.914 53.968 52.037 0.028 0.000 0.624 8 A CB -0.741 18.269 19.000 0.017 0.000 0.822 8 A HN 0.657 nan 8.150 nan 0.000 0.444 9 K N -0.356 120.064 120.400 0.033 0.000 2.089 9 K HA -0.183 4.138 4.320 0.001 0.000 0.210 9 K C 1.767 178.403 176.600 0.061 0.000 1.048 9 K CA 1.858 58.164 56.287 0.033 0.000 0.926 9 K CB -0.499 32.016 32.500 0.025 0.000 0.714 9 K HN 0.668 nan 8.250 nan 0.000 0.448 10 I N 0.215 120.848 120.570 0.104 0.000 2.406 10 I HA -0.169 4.001 4.170 0.001 0.000 0.249 10 I C 2.183 178.454 176.117 0.256 0.000 1.122 10 I CA 0.601 62.032 61.300 0.219 0.000 1.431 10 I CB -0.488 37.640 38.000 0.212 0.000 1.087 10 I HN -0.126 nan 8.210 nan 0.000 0.424 11 V N 0.832 120.833 119.914 0.145 0.000 2.453 11 V HA -0.252 3.868 4.120 0.001 0.000 0.252 11 V C 1.686 177.845 176.094 0.108 0.000 1.068 11 V CA 1.911 64.283 62.300 0.121 0.000 1.070 11 V CB -0.675 31.188 31.823 0.066 0.000 0.664 11 V HN 0.389 nan 8.190 nan 0.000 0.461 12 S N -0.510 115.232 115.700 0.070 0.000 2.582 12 S HA 0.236 4.706 4.470 0.001 0.000 0.249 12 S C 0.830 175.414 174.600 -0.027 0.000 1.072 12 S CA -0.115 58.099 58.200 0.023 0.000 1.115 12 S CB -0.211 62.994 63.200 0.009 0.000 0.790 12 S HN 0.719 nan 8.310 nan 0.000 0.459 13 E N -0.747 119.427 120.200 -0.044 0.000 2.679 13 E HA 0.189 4.539 4.350 0.001 0.000 0.221 13 E C -0.334 175.844 176.600 -0.702 0.000 0.928 13 E CA 0.232 56.428 56.400 -0.340 0.000 1.296 13 E CB 0.530 29.997 29.700 -0.389 0.000 1.235 13 E HN 0.491 nan 8.360 nan 0.000 0.622 14 F N -0.015 119.939 119.950 0.006 0.000 2.938 14 F HA 0.262 4.789 4.527 0.000 0.000 0.370 14 F C 1.214 177.021 175.800 0.012 0.000 0.981 14 F CA -0.435 57.570 58.000 0.009 0.000 1.108 14 F CB 0.714 39.720 39.000 0.010 0.000 1.086 14 F HN -0.098 nan 8.300 nan 0.000 0.569 15 G N 0.791 109.697 108.800 0.176 0.000 2.403 15 G HA2 0.368 4.328 3.960 0.001 0.000 0.259 15 G HA3 0.368 4.328 3.960 0.001 0.000 0.259 15 G C 0.175 175.110 174.900 0.059 0.000 1.244 15 G CA -0.506 44.656 45.100 0.104 0.000 0.849 15 G HN 0.088 nan 8.290 nan 0.000 0.532 16 R N 2.011 122.541 120.500 0.051 0.000 3.457 16 R HA 0.179 4.519 4.340 0.001 0.000 0.218 16 R C 0.202 176.515 176.300 0.022 0.000 1.833 16 R CA 0.652 56.771 56.100 0.032 0.000 1.554 16 R CB -0.833 29.486 30.300 0.033 0.000 1.143 16 R HN 0.844 nan 8.270 nan 0.000 0.557 17 D N -3.509 116.904 120.400 0.021 0.000 10.001 17 D HA -0.089 4.551 4.640 0.001 0.000 0.295 17 D C -0.826 175.488 176.300 0.022 0.000 2.868 17 D CA -0.020 53.989 54.000 0.015 0.000 2.701 17 D CB -0.548 40.259 40.800 0.013 0.000 1.895 17 D HN 0.059 nan 8.370 nan 0.000 0.911 18 A N 1.133 123.963 122.820 0.017 0.000 2.407 18 A HA 0.453 4.773 4.320 0.001 0.000 0.257 18 A C 1.361 178.957 177.584 0.019 0.000 1.131 18 A CA 1.475 53.525 52.037 0.020 0.000 0.803 18 A CB -0.668 18.341 19.000 0.015 0.000 1.083 18 A HN 1.068 nan 8.150 nan 0.000 0.512 19 N N -1.772 116.939 118.700 0.018 0.000 2.292 19 N HA -0.235 4.505 4.740 0.001 0.000 0.219 19 N C 0.030 175.551 175.510 0.018 0.000 1.011 19 N CA 1.576 54.635 53.050 0.015 0.000 2.776 19 N CB -1.031 37.464 38.487 0.012 0.000 0.819 19 N HN 0.851 nan 8.380 nan 0.000 0.457 20 D N 0.832 121.245 120.400 0.023 0.000 2.662 20 D HA 0.093 4.734 4.640 0.001 0.000 0.228 20 D C 0.734 177.053 176.300 0.031 0.000 1.093 20 D CA 0.703 54.719 54.000 0.027 0.000 1.075 20 D CB 0.058 40.878 40.800 0.034 0.000 1.122 20 D HN 0.241 nan 8.370 nan 0.000 0.475 21 T N 0.352 114.919 114.554 0.022 0.000 3.043 21 T HA 0.112 4.462 4.350 0.001 0.000 0.263 21 T C 1.470 176.178 174.700 0.013 0.000 1.094 21 T CA 0.922 63.034 62.100 0.021 0.000 1.127 21 T CB 0.110 68.986 68.868 0.014 0.000 0.905 21 T HN 0.408 nan 8.240 nan 0.000 0.490 22 G N 0.296 109.101 108.800 0.008 0.000 3.502 22 G HA2 0.199 4.159 3.960 0.001 0.000 0.267 22 G HA3 0.199 4.159 3.960 0.001 0.000 0.267 22 G C 0.394 175.293 174.900 -0.002 0.000 1.090 22 G CA -0.144 44.953 45.100 -0.005 0.000 0.795 22 G HN 0.406 nan 8.290 nan 0.000 0.535 23 S N 1.208 116.919 115.700 0.020 0.000 2.962 23 S HA 0.205 4.675 4.470 0.001 0.000 0.320 23 S C 1.910 176.530 174.600 0.034 0.000 1.186 23 S CA 0.604 58.826 58.200 0.035 0.000 1.180 23 S CB -0.771 62.464 63.200 0.059 0.000 1.491 23 S HN 0.377 nan 8.310 nan 0.000 0.556 24 T N 4.727 119.291 114.554 0.016 0.000 1.967 24 T HA -0.388 3.963 4.350 0.001 0.000 0.153 24 T C 1.291 175.999 174.700 0.012 0.000 1.769 24 T CA 2.711 64.821 62.100 0.017 0.000 0.890 24 T CB -1.440 67.475 68.868 0.079 0.000 0.771 24 T HN 0.819 nan 8.240 nan 0.000 0.429 25 E N 0.415 120.640 120.200 0.041 0.000 2.149 25 E HA -0.205 4.145 4.350 0.001 0.000 0.215 25 E C 2.210 178.735 176.600 -0.124 0.000 1.055 25 E CA 1.931 58.330 56.400 -0.001 0.000 0.870 25 E CB -0.773 28.989 29.700 0.104 0.000 0.764 25 E HN 0.507 nan 8.360 nan 0.000 0.463 26 V N 0.831 120.725 119.914 -0.034 0.000 2.231 26 V HA -0.378 3.742 4.120 0.001 0.000 0.248 26 V C 2.325 178.349 176.094 -0.118 0.000 1.054 26 V CA 2.376 64.641 62.300 -0.059 0.000 1.015 26 V CB -0.833 31.015 31.823 0.041 0.000 0.638 26 V HN 0.317 nan 8.190 nan 0.000 0.444 27 Q N -0.359 119.401 119.800 -0.065 0.000 2.012 27 Q HA -0.253 4.087 4.340 0.001 0.000 0.211 27 Q C 2.344 178.290 176.000 -0.090 0.000 1.009 27 Q CA 2.606 58.372 55.803 -0.061 0.000 0.866 27 Q CB -0.700 28.012 28.738 -0.044 0.000 0.945 27 Q HN 0.560 nan 8.270 nan 0.000 0.414 28 V N 1.155 121.010 119.914 -0.097 0.000 2.218 28 V HA -0.385 3.735 4.120 0.001 0.000 0.251 28 V C 2.355 178.342 176.094 -0.177 0.000 1.057 28 V CA 2.269 64.505 62.300 -0.108 0.000 1.022 28 V CB -1.283 30.484 31.823 -0.092 0.000 0.645 28 V HN 0.545 nan 8.190 nan 0.000 0.451 29 A N -0.751 121.860 122.820 -0.348 0.000 1.917 29 A HA -0.229 4.091 4.320 0.001 0.000 0.219 29 A C 2.212 179.654 177.584 -0.236 0.000 1.182 29 A CA 2.288 54.048 52.037 -0.463 0.000 0.633 29 A CB -0.672 17.600 19.000 -1.213 0.000 0.819 29 A HN 0.495 nan 8.150 nan 0.000 0.448 30 L N -0.641 120.477 121.223 -0.175 0.000 2.013 30 L HA -0.234 4.107 4.340 0.001 0.000 0.212 30 L C 2.642 179.486 176.870 -0.045 0.000 1.073 30 L CA 1.506 56.304 54.840 -0.071 0.000 0.753 30 L CB -0.400 41.632 42.059 -0.045 0.000 0.890 30 L HN 0.425 nan 8.230 nan 0.000 0.432 31 L N -1.434 119.757 121.223 -0.054 0.000 1.961 31 L HA -0.251 4.090 4.340 0.001 0.000 0.210 31 L C 2.558 179.419 176.870 -0.014 0.000 1.072 31 L CA 1.908 56.734 54.840 -0.025 0.000 0.749 31 L CB -0.972 41.072 42.059 -0.025 0.000 0.889 31 L HN 0.245 nan 8.230 nan 0.000 0.432 32 T N 0.096 114.628 114.554 -0.037 0.000 2.718 32 T HA -0.327 4.023 4.350 0.001 0.000 0.266 32 T C 1.827 176.532 174.700 0.008 0.000 1.033 32 T CA 1.550 63.639 62.100 -0.020 0.000 1.151 32 T CB -0.364 68.474 68.868 -0.050 0.000 0.853 32 T HN 0.516 nan 8.240 nan 0.000 0.466 33 A N 1.315 124.136 122.820 0.001 0.000 1.842 33 A HA -0.202 4.118 4.320 0.001 0.000 0.217 33 A C 2.354 179.982 177.584 0.074 0.000 1.206 33 A CA 1.642 53.699 52.037 0.033 0.000 0.630 33 A CB -0.846 18.168 19.000 0.023 0.000 0.839 33 A HN 0.349 nan 8.150 nan 0.000 0.447 34 Q N -0.403 119.439 119.800 0.070 0.000 2.061 34 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 34 Q C 2.183 178.232 176.000 0.081 0.000 0.984 34 Q CA 1.762 57.622 55.803 0.095 0.000 0.846 34 Q CB -0.564 28.207 28.738 0.056 0.000 0.902 34 Q HN 0.749 nan 8.270 nan 0.000 0.421 35 I N 1.099 121.708 120.570 0.066 0.000 2.074 35 I HA -0.422 3.748 4.170 0.001 0.000 0.238 35 I C 2.083 178.255 176.117 0.091 0.000 1.037 35 I CA 1.769 63.114 61.300 0.076 0.000 1.301 35 I CB -0.561 37.472 38.000 0.056 0.000 1.016 35 I HN 0.334 nan 8.210 nan 0.000 0.400 36 N N -0.941 117.810 118.700 0.084 0.000 2.149 36 N HA -0.278 4.462 4.740 0.001 0.000 0.188 36 N C 1.958 177.550 175.510 0.136 0.000 1.019 36 N CA 1.341 54.447 53.050 0.093 0.000 0.857 36 N CB -0.361 38.170 38.487 0.073 0.000 0.997 36 N HN 0.552 nan 8.380 nan 0.000 0.426 37 H N 0.783 119.867 119.070 0.024 0.000 2.326 37 H HA -0.047 4.509 4.556 0.001 0.000 0.301 37 H C 1.921 177.252 175.328 0.006 0.000 1.081 37 H CA 0.649 56.704 56.048 0.010 0.000 1.334 37 H CB 0.191 29.950 29.762 -0.005 0.000 1.385 37 H HN 0.066 nan 8.280 nan 0.000 0.504 38 L N 1.420 122.564 121.223 -0.131 0.000 2.187 38 L HA -0.176 4.165 4.340 0.001 0.000 0.213 38 L C 2.538 179.372 176.870 -0.060 0.000 1.100 38 L CA 1.174 55.867 54.840 -0.245 0.000 0.765 38 L CB -1.409 40.619 42.059 -0.051 0.000 0.904 38 L HN 0.382 nan 8.230 nan 0.000 0.437 39 Q N -0.090 119.759 119.800 0.081 0.000 2.082 39 Q HA -0.195 4.146 4.340 0.001 0.000 0.211 39 Q C 2.223 178.278 176.000 0.092 0.000 1.002 39 Q CA 2.117 57.998 55.803 0.132 0.000 0.868 39 Q CB -0.903 27.898 28.738 0.105 0.000 0.931 39 Q HN 0.500 nan 8.270 nan 0.000 0.414 40 G N -1.311 107.521 108.800 0.053 0.000 2.459 40 G HA2 -0.356 3.604 3.960 0.001 0.000 0.217 40 G HA3 -0.356 3.604 3.960 0.001 0.000 0.217 40 G C 1.338 176.231 174.900 -0.011 0.000 1.183 40 G CA 1.249 46.370 45.100 0.036 0.000 0.776 40 G HN 0.630 nan 8.290 nan 0.000 0.552 41 H N -0.118 118.829 119.070 -0.204 0.000 2.422 41 H HA -0.014 4.542 4.556 0.001 0.000 0.298 41 H C 1.838 177.056 175.328 -0.183 0.000 1.098 41 H CA 1.566 57.449 56.048 -0.276 0.000 1.315 41 H CB -0.300 29.093 29.762 -0.615 0.000 1.382 41 H HN 0.435 nan 8.280 nan 0.000 0.523 42 F N -0.809 119.155 119.950 0.023 0.000 2.776 42 F HA 0.267 4.794 4.527 0.000 0.000 0.300 42 F C 2.427 178.201 175.800 -0.044 0.000 1.116 42 F CA -0.000 57.987 58.000 -0.022 0.000 1.375 42 F CB 0.160 39.194 39.000 0.057 0.000 1.109 42 F HN 0.311 nan 8.300 nan 0.000 0.585 43 A N 0.626 123.498 122.820 0.086 0.000 1.841 43 A HA -0.153 4.167 4.320 0.001 0.000 0.214 43 A C 1.316 178.878 177.584 -0.037 0.000 1.195 43 A CA 1.167 53.220 52.037 0.028 0.000 0.611 43 A CB -0.642 18.363 19.000 0.008 0.000 0.835 43 A HN 0.455 nan 8.150 nan 0.000 0.443 44 E N -2.370 117.753 120.200 -0.128 0.000 2.330 44 E HA 0.412 4.762 4.350 0.001 0.000 0.256 44 E C 0.452 176.894 176.600 -0.263 0.000 1.146 44 E CA 0.067 56.310 56.400 -0.262 0.000 0.945 44 E CB 0.373 29.809 29.700 -0.440 0.000 1.182 44 E HN 0.587 nan 8.360 nan 0.000 0.480 45 H N 0.611 119.611 119.070 -0.116 0.000 4.080 45 H HA -0.341 4.216 4.556 0.001 0.000 0.083 45 H C 0.666 175.942 175.328 -0.087 0.000 0.599 45 H CA 2.246 58.221 56.048 -0.121 0.000 1.322 45 H CB -1.338 28.289 29.762 -0.225 0.000 1.340 45 H HN 0.803 nan 8.280 nan 0.000 0.865 46 K N -1.920 118.531 120.400 0.085 0.000 3.507 46 K HA -0.328 3.992 4.320 0.001 0.000 0.287 46 K C 0.875 177.396 176.600 -0.131 0.000 0.922 46 K CA 2.082 58.380 56.287 0.017 0.000 1.216 46 K CB -1.062 31.437 32.500 -0.002 0.000 1.428 46 K HN 0.269 nan 8.250 nan 0.000 0.453 47 K N 1.580 121.887 120.400 -0.154 0.000 2.417 47 K HA 0.049 4.370 4.320 0.001 0.000 0.196 47 K C 0.039 176.402 176.600 -0.396 0.000 1.023 47 K CA 0.327 56.378 56.287 -0.394 0.000 1.122 47 K CB 0.239 32.656 32.500 -0.137 0.000 0.850 47 K HN 0.195 nan 8.250 nan 0.000 0.521 48 D N 0.518 120.836 120.400 -0.137 0.000 2.671 48 D HA -0.048 4.592 4.640 0.001 0.000 0.228 48 D C 0.550 176.871 176.300 0.035 0.000 1.102 48 D CA 0.222 54.259 54.000 0.062 0.000 1.044 48 D CB -0.060 40.917 40.800 0.295 0.000 1.113 48 D HN 0.220 nan 8.370 nan 0.000 0.480 49 H N 0.704 119.814 119.070 0.068 0.000 2.387 49 H HA -0.118 4.438 4.556 0.001 0.000 0.299 49 H C 1.252 176.532 175.328 -0.080 0.000 1.090 49 H CA 1.208 57.218 56.048 -0.064 0.000 1.332 49 H CB -0.030 29.654 29.762 -0.131 0.000 1.386 49 H HN 0.576 nan 8.280 nan 0.000 0.516 50 H N 0.274 119.426 119.070 0.137 0.000 2.290 50 H HA -0.091 4.465 4.556 0.001 0.000 0.298 50 H C 2.491 177.872 175.328 0.088 0.000 1.087 50 H CA 1.973 58.075 56.048 0.091 0.000 1.291 50 H CB -0.001 29.807 29.762 0.075 0.000 1.369 50 H HN 0.142 nan 8.280 nan 0.000 0.492 51 S N -0.171 115.701 115.700 0.286 0.000 2.423 51 S HA -0.115 4.355 4.470 0.001 0.000 0.231 51 S C 1.973 176.717 174.600 0.241 0.000 1.014 51 S CA 0.858 59.244 58.200 0.310 0.000 0.965 51 S CB -0.090 63.381 63.200 0.451 0.000 0.785 51 S HN 0.288 nan 8.310 nan 0.000 0.495 52 R N 1.223 121.676 120.500 -0.078 0.000 2.235 52 R HA 0.095 4.435 4.340 0.001 0.000 0.213 52 R C 2.298 178.518 176.300 -0.134 0.000 1.059 52 R CA 0.623 56.476 56.100 -0.412 0.000 0.997 52 R CB -0.040 29.907 30.300 -0.588 0.000 0.884 52 R HN 0.294 nan 8.270 nan 0.000 0.462 53 R N -0.724 119.757 120.500 -0.032 0.000 2.066 53 R HA -0.063 4.277 4.340 0.001 0.000 0.232 53 R C 2.021 178.331 176.300 0.016 0.000 1.131 53 R CA 1.835 57.930 56.100 -0.009 0.000 0.955 53 R CB -0.589 29.719 30.300 0.013 0.000 0.851 53 R HN 0.307 nan 8.270 nan 0.000 0.432 54 G N 1.363 110.195 108.800 0.054 0.000 2.404 54 G HA2 -0.260 3.701 3.960 0.001 0.000 0.215 54 G HA3 -0.260 3.701 3.960 0.001 0.000 0.215 54 G C 1.299 176.238 174.900 0.066 0.000 1.174 54 G CA 0.740 45.877 45.100 0.060 0.000 0.780 54 G HN 0.331 nan 8.290 nan 0.000 0.537 55 L N 0.660 121.945 121.223 0.104 0.000 2.013 55 L HA -0.024 4.317 4.340 0.001 0.000 0.212 55 L C 2.613 179.511 176.870 0.046 0.000 1.073 55 L CA 1.633 56.549 54.840 0.126 0.000 0.753 55 L CB -0.872 41.294 42.059 0.179 0.000 0.890 55 L HN 0.209 nan 8.230 nan 0.000 0.432 56 L N -0.799 120.422 121.223 -0.004 0.000 2.127 56 L HA -0.214 4.126 4.340 0.001 0.000 0.211 56 L C 2.824 179.697 176.870 0.005 0.000 1.089 56 L CA 1.459 56.293 54.840 -0.011 0.000 0.757 56 L CB -0.380 41.660 42.059 -0.032 0.000 0.899 56 L HN 0.329 nan 8.230 nan 0.000 0.434 57 R N -0.159 120.348 120.500 0.012 0.000 2.062 57 R HA -0.144 4.196 4.340 0.001 0.000 0.231 57 R C 2.372 178.681 176.300 0.016 0.000 1.136 57 R CA 1.460 57.567 56.100 0.013 0.000 0.948 57 R CB -0.163 30.145 30.300 0.014 0.000 0.845 57 R HN 0.241 nan 8.270 nan 0.000 0.430 58 M N -0.139 119.476 119.600 0.025 0.000 2.255 58 M HA -0.212 4.268 4.480 0.001 0.000 0.259 58 M C 1.977 178.290 176.300 0.022 0.000 1.071 58 M CA 1.401 56.715 55.300 0.025 0.000 1.074 58 M CB -0.257 32.366 32.600 0.038 0.000 1.384 58 M HN 0.070 nan 8.290 nan 0.000 0.415 59 V N -0.590 119.337 119.914 0.023 0.000 2.374 59 V HA -0.128 3.993 4.120 0.001 0.000 0.241 59 V C 2.331 178.435 176.094 0.017 0.000 1.034 59 V CA 1.818 64.130 62.300 0.021 0.000 1.037 59 V CB -0.620 31.215 31.823 0.020 0.000 0.682 59 V HN 0.404 nan 8.190 nan 0.000 0.463 60 S N -0.064 115.644 115.700 0.013 0.000 2.372 60 S HA -0.384 4.087 4.470 0.001 0.000 0.227 60 S C 1.953 176.562 174.600 0.014 0.000 1.044 60 S CA 2.228 60.435 58.200 0.011 0.000 1.050 60 S CB -0.433 62.771 63.200 0.006 0.000 0.901 60 S HN 0.638 nan 8.310 nan 0.000 0.447 61 Q N 1.038 120.845 119.800 0.012 0.000 2.016 61 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 61 Q C 2.443 178.450 176.000 0.013 0.000 0.978 61 Q CA 1.316 57.124 55.803 0.009 0.000 0.833 61 Q CB -0.110 28.630 28.738 0.004 0.000 0.895 61 Q HN 0.538 nan 8.270 nan 0.000 0.427 62 R N 0.010 120.518 120.500 0.014 0.000 2.096 62 R HA -0.200 4.140 4.340 0.001 0.000 0.240 62 R C 2.374 178.696 176.300 0.037 0.000 1.139 62 R CA 1.512 57.622 56.100 0.018 0.000 0.952 62 R CB -0.182 30.126 30.300 0.014 0.000 0.854 62 R HN 0.064 nan 8.270 nan 0.000 0.436 63 R N 1.184 121.707 120.500 0.038 0.000 2.073 63 R HA -0.082 4.258 4.340 0.001 0.000 0.234 63 R C 1.981 178.314 176.300 0.055 0.000 1.134 63 R CA 1.877 58.008 56.100 0.052 0.000 0.952 63 R CB -0.323 30.001 30.300 0.039 0.000 0.850 63 R HN 0.322 nan 8.270 nan 0.000 0.433 64 K N 0.206 120.631 120.400 0.042 0.000 2.147 64 K HA -0.081 4.240 4.320 0.001 0.000 0.205 64 K C 2.080 178.722 176.600 0.071 0.000 1.049 64 K CA 0.777 57.092 56.287 0.046 0.000 0.936 64 K CB -0.033 32.485 32.500 0.030 0.000 0.722 64 K HN 0.139 nan 8.250 nan 0.000 0.446 65 L N 0.642 121.902 121.223 0.061 0.000 1.973 65 L HA -0.165 4.175 4.340 0.001 0.000 0.208 65 L C 2.372 179.328 176.870 0.143 0.000 1.073 65 L CA 1.407 56.293 54.840 0.076 0.000 0.746 65 L CB -0.778 41.300 42.059 0.031 0.000 0.891 65 L HN 0.223 nan 8.230 nan 0.000 0.433 66 L N -0.012 121.292 121.223 0.135 0.000 2.089 66 L HA -0.307 4.033 4.340 0.001 0.000 0.213 66 L C 2.037 179.009 176.870 0.170 0.000 1.079 66 L CA 1.646 56.617 54.840 0.217 0.000 0.758 66 L CB -0.497 41.705 42.059 0.237 0.000 0.891 66 L HN 0.320 nan 8.230 nan 0.000 0.433 67 D N -2.089 118.363 120.400 0.086 0.000 2.149 67 D HA -0.198 4.442 4.640 0.001 0.000 0.201 67 D C 1.782 178.080 176.300 -0.003 0.000 0.972 67 D CA 0.779 54.769 54.000 -0.016 0.000 0.835 67 D CB -0.096 40.703 40.800 -0.002 0.000 0.966 67 D HN 0.303 nan 8.370 nan 0.000 0.476 68 Y N 1.354 121.638 120.300 -0.027 0.000 2.030 68 Y HA -0.268 4.282 4.550 0.001 0.000 0.274 68 Y C 2.076 177.961 175.900 -0.025 0.000 1.153 68 Y CA 1.507 59.594 58.100 -0.022 0.000 1.115 68 Y CB -0.623 37.835 38.460 -0.002 0.000 0.969 68 Y HN -0.028 nan 8.280 nan 0.000 0.488 69 L N 0.764 122.100 121.223 0.189 0.000 2.021 69 L HA -0.356 3.984 4.340 0.001 0.000 0.215 69 L C 2.715 179.534 176.870 -0.085 0.000 1.074 69 L CA 2.430 57.325 54.840 0.092 0.000 0.760 69 L CB -0.593 41.612 42.059 0.243 0.000 0.889 69 L HN 0.393 nan 8.230 nan 0.000 0.433 70 K N 0.100 120.382 120.400 -0.197 0.000 2.113 70 K HA -0.264 4.056 4.320 0.001 0.000 0.208 70 K C 2.236 178.656 176.600 -0.300 0.000 1.047 70 K CA 2.018 58.019 56.287 -0.476 0.000 0.928 70 K CB -0.136 31.794 32.500 -0.948 0.000 0.716 70 K HN 0.488 nan 8.250 nan 0.000 0.446 71 R N 0.245 120.580 120.500 -0.274 0.000 2.090 71 R HA -0.052 4.288 4.340 0.001 0.000 0.228 71 R C 1.374 177.537 176.300 -0.228 0.000 1.110 71 R CA 0.585 56.545 56.100 -0.234 0.000 0.973 71 R CB -0.146 30.016 30.300 -0.230 0.000 0.869 71 R HN -0.021 nan 8.270 nan 0.000 0.440 72 K N 1.179 121.397 120.400 -0.302 0.000 2.057 72 K HA -0.067 4.253 4.320 0.001 0.000 0.197 72 K C 0.314 176.848 176.600 -0.110 0.000 1.055 72 K CA 0.527 56.674 56.287 -0.233 0.000 1.028 72 K CB -0.667 31.658 32.500 -0.291 0.000 1.289 72 K HN 0.087 nan 8.250 nan 0.000 0.462 73 D N 2.006 122.375 120.400 -0.052 0.000 2.517 73 D HA 0.071 4.711 4.640 0.001 0.000 0.220 73 D C 1.144 177.469 176.300 0.042 0.000 1.158 73 D CA -0.111 53.891 54.000 0.003 0.000 0.992 73 D CB 0.116 40.935 40.800 0.031 0.000 1.058 73 D HN 0.001 nan 8.370 nan 0.000 0.516 74 V N 3.915 123.842 119.914 0.022 0.000 2.230 74 V HA -0.432 3.688 4.120 0.001 0.000 0.256 74 V C 2.532 178.712 176.094 0.144 0.000 1.064 74 V CA 2.697 65.041 62.300 0.073 0.000 1.050 74 V CB -0.995 30.851 31.823 0.038 0.000 0.666 74 V HN 0.687 nan 8.190 nan 0.000 0.457 75 A N -0.414 122.459 122.820 0.088 0.000 1.929 75 A HA -0.351 3.969 4.320 0.001 0.000 0.221 75 A C 2.246 179.884 177.584 0.090 0.000 1.211 75 A CA 2.703 54.787 52.037 0.078 0.000 0.657 75 A CB -0.698 18.332 19.000 0.050 0.000 0.827 75 A HN 0.618 nan 8.150 nan 0.000 0.462 76 R N -2.251 118.308 120.500 0.098 0.000 2.083 76 R HA -0.193 4.148 4.340 0.001 0.000 0.237 76 R C 2.244 178.619 176.300 0.125 0.000 1.137 76 R CA 1.806 57.967 56.100 0.102 0.000 0.951 76 R CB -0.765 29.598 30.300 0.104 0.000 0.851 76 R HN 0.776 nan 8.270 nan 0.000 0.434 77 Y N 2.546 122.865 120.300 0.032 0.000 2.114 77 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 77 Y C 2.539 178.457 175.900 0.031 0.000 1.143 77 Y CA 2.278 60.396 58.100 0.031 0.000 1.135 77 Y CB -0.679 37.791 38.460 0.018 0.000 0.980 77 Y HN 0.114 nan 8.280 nan 0.000 0.499 78 T N -0.809 113.751 114.554 0.009 0.000 2.684 78 T HA -0.296 4.054 4.350 0.001 0.000 0.267 78 T C 1.703 176.334 174.700 -0.116 0.000 1.036 78 T CA 1.878 63.915 62.100 -0.105 0.000 1.148 78 T CB -0.755 68.148 68.868 0.058 0.000 0.863 78 T HN 0.545 nan 8.240 nan 0.000 0.436 79 Q N 0.480 120.259 119.800 -0.035 0.000 2.112 79 Q HA -0.051 4.290 4.340 0.001 0.000 0.206 79 Q C 2.348 178.334 176.000 -0.023 0.000 0.987 79 Q CA 1.391 57.187 55.803 -0.012 0.000 0.858 79 Q CB -0.425 28.328 28.738 0.025 0.000 0.905 79 Q HN 0.385 nan 8.270 nan 0.000 0.420 80 L N 1.075 122.269 121.223 -0.049 0.000 2.201 80 L HA -0.101 4.239 4.340 0.001 0.000 0.212 80 L C 1.919 178.721 176.870 -0.112 0.000 1.105 80 L CA 1.257 56.077 54.840 -0.034 0.000 0.775 80 L CB -0.323 41.718 42.059 -0.030 0.000 0.913 80 L HN 0.317 nan 8.230 nan 0.000 0.440 81 I N -3.572 116.853 120.570 -0.243 0.000 2.270 81 I HA -0.097 4.074 4.170 0.001 0.000 0.239 81 I C 2.205 178.260 176.117 -0.104 0.000 1.080 81 I CA 0.866 62.034 61.300 -0.221 0.000 1.383 81 I CB -0.864 36.923 38.000 -0.355 0.000 1.097 81 I HN 0.036 nan 8.210 nan 0.000 0.420 82 E N 1.091 121.238 120.200 -0.089 0.000 2.086 82 E HA -0.317 4.034 4.350 0.001 0.000 0.205 82 E C 2.342 178.938 176.600 -0.006 0.000 1.027 82 E CA 2.590 58.968 56.400 -0.037 0.000 0.830 82 E CB -0.248 29.437 29.700 -0.025 0.000 0.751 82 E HN 0.439 nan 8.360 nan 0.000 0.456 83 R N -0.327 120.182 120.500 0.015 0.000 2.062 83 R HA -0.066 4.275 4.340 0.001 0.000 0.229 83 R C 1.905 178.264 176.300 0.098 0.000 1.128 83 R CA 0.907 57.047 56.100 0.067 0.000 0.960 83 R CB -0.258 30.113 30.300 0.118 0.000 0.855 83 R HN 0.147 nan 8.270 nan 0.000 0.432 84 L N 0.979 122.248 121.223 0.077 0.000 2.610 84 L HA 0.256 4.596 4.340 0.001 0.000 0.232 84 L C 0.164 177.045 176.870 0.017 0.000 1.149 84 L CA 1.327 56.194 54.840 0.045 0.000 0.872 84 L CB -0.548 41.490 42.059 -0.036 0.000 0.992 84 L HN 0.454 nan 8.230 nan 0.000 0.447 85 G N 1.062 109.867 108.800 0.008 0.000 2.269 85 G HA2 -0.151 3.809 3.960 0.001 0.000 0.237 85 G HA3 -0.151 3.809 3.960 0.001 0.000 0.237 85 G C -0.183 174.714 174.900 -0.005 0.000 0.761 85 G CA 0.883 45.984 45.100 0.001 0.000 1.141 85 G HN 0.778 nan 8.290 nan 0.000 0.319 86 L N -2.174 119.037 121.223 -0.020 0.000 3.160 86 L HA 0.784 5.125 4.340 0.001 0.000 0.305 86 L C 0.483 177.341 176.870 -0.021 0.000 0.905 86 L CA -0.230 54.602 54.840 -0.013 0.000 1.054 86 L CB 0.357 42.410 42.059 -0.009 0.000 1.643 86 L HN 1.095 nan 8.230 nan 0.000 0.361 87 R N 0.456 120.956 120.500 -0.001 0.000 3.840 87 R HA -0.123 4.217 4.340 0.001 0.000 0.464 87 R C 0.168 176.483 176.300 0.025 0.000 0.986 87 R CA 1.757 57.867 56.100 0.017 0.000 1.305 87 R CB -1.535 28.765 30.300 0.001 0.000 1.950 87 R HN 0.946 nan 8.270 nan 0.000 0.526 88 R N 0.000 120.508 120.500 0.013 0.000 2.786 88 R HA 0.000 4.340 4.340 0.001 0.000 0.208 88 R CA 0.000 56.110 56.100 0.017 0.000 0.921 88 R CB 0.000 30.311 30.300 0.019 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535