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 1c5e_1_A DATA FIRST_RESID 15 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.541 174.600 -0.098 0.000 1.055 15 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 15 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 16 D N 3.156 123.473 120.400 -0.138 0.000 2.464 16 D HA 0.569 5.209 4.640 0.000 0.000 0.243 16 D C -2.799 173.364 176.300 -0.229 0.000 1.104 16 D CA -1.737 52.170 54.000 -0.155 0.000 0.883 16 D CB 1.382 42.094 40.800 -0.146 0.000 1.050 16 D HN 0.094 nan 8.370 nan 0.000 0.524 17 P HA 0.199 nan 4.420 nan 0.000 0.265 17 P C -0.981 176.032 177.300 -0.479 0.000 1.187 17 P CA -0.256 62.635 63.100 -0.349 0.000 0.766 17 P CB 0.833 32.314 31.700 -0.365 0.000 0.820 18 A N 3.605 126.207 122.820 -0.364 0.000 2.366 18 A HA 0.292 4.612 4.320 0.000 0.000 0.322 18 A C -0.242 177.304 177.584 -0.063 0.000 1.397 18 A CA -0.420 51.479 52.037 -0.230 0.000 0.984 18 A CB -0.353 18.481 19.000 -0.276 0.000 1.149 18 A HN 0.502 nan 8.150 nan 0.000 0.540 19 H N 1.783 120.913 119.070 0.101 0.000 2.525 19 H HA 0.417 4.973 4.556 0.000 0.000 0.339 19 H C 0.885 176.249 175.328 0.059 0.000 1.109 19 H CA 0.491 56.575 56.048 0.061 0.000 1.352 19 H CB 1.369 31.134 29.762 0.005 0.000 1.461 19 H HN 0.724 nan 8.280 nan 0.000 0.533 20 T N -0.513 114.101 114.554 0.101 0.000 2.897 20 T HA 0.820 5.170 4.350 0.000 0.000 0.278 20 T C 0.061 174.596 174.700 -0.274 0.000 0.981 20 T CA -0.758 61.261 62.100 -0.135 0.000 0.973 20 T CB 1.868 70.641 68.868 -0.157 0.000 1.092 20 T HN 0.717 nan 8.240 nan 0.000 0.543 21 A N 0.680 123.179 122.820 -0.535 0.000 2.610 21 A HA 0.813 5.133 4.320 0.000 0.000 0.291 21 A C -0.240 177.040 177.584 -0.507 0.000 1.086 21 A CA -0.775 50.881 52.037 -0.634 0.000 0.677 21 A CB 1.215 19.602 19.000 -1.020 0.000 1.278 21 A HN 1.430 nan 8.150 nan 0.000 0.414 22 T N -1.389 113.065 114.554 -0.166 0.000 2.907 22 T HA 0.970 5.320 4.350 0.000 0.000 0.292 22 T C -0.340 174.513 174.700 0.256 0.000 1.043 22 T CA -0.079 62.074 62.100 0.088 0.000 1.003 22 T CB 1.693 70.576 68.868 0.026 0.000 1.084 22 T HN 2.433 nan 8.240 nan 0.000 0.483 23 A N 1.938 124.927 122.820 0.282 0.000 2.610 23 A HA 0.844 5.164 4.320 0.000 0.000 0.291 23 A C -3.290 174.343 177.584 0.083 0.000 1.086 23 A CA -1.725 50.418 52.037 0.177 0.000 0.677 23 A CB 0.667 19.778 19.000 0.185 0.000 1.278 23 A HN 0.634 nan 8.150 nan 0.000 0.414 24 P HA 0.349 nan 4.420 nan 0.000 0.265 24 P C 0.175 177.475 177.300 -0.000 0.000 1.193 24 P CA 0.609 63.720 63.100 0.020 0.000 0.765 24 P CB 0.835 32.544 31.700 0.014 0.000 0.823 25 G N 1.302 110.101 108.800 -0.001 0.000 2.400 25 G HA2 0.530 4.490 3.960 0.000 0.000 0.333 25 G HA3 0.530 4.490 3.960 0.000 0.000 0.333 25 G C 0.099 174.992 174.900 -0.012 0.000 1.143 25 G CA -0.892 44.200 45.100 -0.014 0.000 0.914 25 G HN 0.541 nan 8.290 nan 0.000 0.480 26 G N 0.855 109.645 108.800 -0.016 0.000 4.379 26 G HA2 0.375 4.335 3.960 0.000 0.000 0.290 26 G HA3 0.375 4.335 3.960 0.000 0.000 0.290 26 G C 0.396 175.290 174.900 -0.010 0.000 1.065 26 G CA -0.430 44.663 45.100 -0.011 0.000 0.833 26 G HN 0.507 nan 8.290 nan 0.000 0.512 27 L N 1.059 122.276 121.223 -0.010 0.000 2.482 27 L HA 0.199 4.539 4.340 0.000 0.000 0.273 27 L C 1.736 178.602 176.870 -0.006 0.000 1.228 27 L CA 0.272 55.107 54.840 -0.008 0.000 0.827 27 L CB 1.169 43.223 42.059 -0.008 0.000 1.099 27 L HN 0.281 nan 8.230 nan 0.000 0.494 28 S N -0.639 115.058 115.700 -0.006 0.000 2.559 28 S HA 0.552 5.022 4.470 0.000 0.000 0.226 28 S C 0.151 174.748 174.600 -0.005 0.000 1.000 28 S CA 0.086 58.283 58.200 -0.005 0.000 0.948 28 S CB 0.585 63.781 63.200 -0.006 0.000 0.870 28 S HN 0.748 nan 8.310 nan 0.000 0.497 29 A N 1.064 123.881 122.820 -0.005 0.000 2.599 29 A HA 0.622 4.943 4.320 0.000 0.000 0.290 29 A C -1.282 176.300 177.584 -0.004 0.000 1.101 29 A CA -1.040 50.995 52.037 -0.004 0.000 0.674 29 A CB 0.689 19.686 19.000 -0.005 0.000 1.277 29 A HN 0.211 nan 8.150 nan 0.000 0.419 30 K N 0.112 120.510 120.400 -0.003 0.000 2.527 30 K HA 0.359 4.679 4.320 0.000 0.000 0.278 30 K C -0.027 176.571 176.600 -0.003 0.000 0.981 30 K CA 0.903 57.188 56.287 -0.003 0.000 1.009 30 K CB 0.524 33.022 32.500 -0.003 0.000 0.895 30 K HN 0.935 nan 8.250 nan 0.000 0.493 31 A N 4.949 127.766 122.820 -0.004 0.000 2.375 31 A HA 0.484 4.804 4.320 0.000 0.000 0.295 31 A C -2.614 174.965 177.584 -0.008 0.000 1.066 31 A CA -1.708 50.326 52.037 -0.005 0.000 0.722 31 A CB 1.200 20.197 19.000 -0.005 0.000 1.206 31 A HN 0.362 nan 8.150 nan 0.000 0.435 32 P HA 0.428 nan 4.420 nan 0.000 0.276 32 P C 0.239 177.531 177.300 -0.013 0.000 1.252 32 P CA -0.200 62.895 63.100 -0.009 0.000 0.802 32 P CB 0.738 32.433 31.700 -0.009 0.000 1.035 33 A N 2.479 125.295 122.820 -0.007 0.000 2.555 33 A HA 0.216 4.536 4.320 0.000 0.000 0.233 33 A C 0.774 178.353 177.584 -0.009 0.000 1.060 33 A CA 0.685 52.722 52.037 0.000 0.000 0.759 33 A CB -0.879 18.137 19.000 0.026 0.000 0.995 33 A HN 0.694 nan 8.150 nan 0.000 0.506 34 M N -0.551 119.038 119.600 -0.018 0.000 3.029 34 M HA -0.120 4.360 4.480 0.000 0.000 0.217 34 M C 0.360 176.565 176.300 -0.159 0.000 0.568 34 M CA 1.223 56.463 55.300 -0.100 0.000 0.828 34 M CB -3.204 29.336 32.600 -0.101 0.000 2.950 34 M HN 0.731 nan 8.290 nan 0.000 0.309 35 T N 2.821 117.321 114.554 -0.089 0.000 2.761 35 T HA 0.438 4.788 4.350 0.000 0.000 0.296 35 T C -2.173 172.511 174.700 -0.026 0.000 0.934 35 T CA -0.762 61.302 62.100 -0.060 0.000 1.091 35 T CB 1.108 69.966 68.868 -0.016 0.000 0.896 35 T HN 0.046 nan 8.240 nan 0.000 0.515 36 P HA 0.260 nan 4.420 nan 0.000 0.268 36 P C -0.716 176.692 177.300 0.179 0.000 1.205 36 P CA -0.200 63.001 63.100 0.170 0.000 0.771 36 P CB 0.510 32.420 31.700 0.349 0.000 0.858 37 L N 2.993 124.286 121.223 0.117 0.000 2.341 37 L HA 0.690 5.030 4.340 0.000 0.000 0.267 37 L C 0.341 177.219 176.870 0.014 0.000 1.009 37 L CA -0.869 53.993 54.840 0.037 0.000 0.819 37 L CB 1.639 43.627 42.059 -0.118 0.000 1.323 37 L HN 0.386 nan 8.230 nan 0.000 0.425 38 M N 0.913 120.533 119.600 0.032 0.000 2.719 38 M HA 0.611 5.091 4.480 0.000 0.000 0.291 38 M C -1.702 174.587 176.300 -0.018 0.000 1.264 38 M CA -0.897 54.414 55.300 0.018 0.000 0.811 38 M CB 2.228 34.922 32.600 0.158 0.000 1.756 38 M HN 0.322 nan 8.290 nan 0.000 0.464 39 L N 1.517 122.731 121.223 -0.016 0.000 2.326 39 L HA 0.303 4.643 4.340 0.000 0.000 0.278 39 L C 0.112 176.986 176.870 0.007 0.000 1.092 39 L CA -0.440 54.389 54.840 -0.018 0.000 0.810 39 L CB 0.829 42.879 42.059 -0.017 0.000 1.153 39 L HN 0.750 nan 8.230 nan 0.000 0.439 40 D N 1.635 122.035 120.400 0.000 0.000 2.417 40 D HA -0.047 4.594 4.640 0.000 0.000 0.250 40 D C 1.050 177.355 176.300 0.008 0.000 1.166 40 D CA -0.056 53.948 54.000 0.007 0.000 0.881 40 D CB 1.490 42.291 40.800 0.001 0.000 1.164 40 D HN 0.717 nan 8.370 nan 0.000 0.467 41 T N 0.399 114.960 114.554 0.012 0.000 3.072 41 T HA -0.056 4.294 4.350 0.000 0.000 0.266 41 T C 1.656 176.361 174.700 0.008 0.000 1.127 41 T CA 0.546 62.652 62.100 0.011 0.000 1.107 41 T CB 0.230 69.107 68.868 0.014 0.000 0.910 41 T HN 0.183 nan 8.240 nan 0.000 0.513 42 S N 1.888 117.591 115.700 0.006 0.000 2.355 42 S HA 0.022 4.492 4.470 0.000 0.000 0.216 42 S C 2.454 177.056 174.600 0.003 0.000 1.037 42 S CA 0.901 59.104 58.200 0.004 0.000 0.955 42 S CB -0.210 62.991 63.200 0.003 0.000 0.877 42 S HN 0.790 nan 8.310 nan 0.000 0.488 43 S N 0.779 116.481 115.700 0.002 0.000 2.470 43 S HA 0.175 4.645 4.470 0.000 0.000 0.222 43 S C 0.718 175.319 174.600 0.001 0.000 1.024 43 S CA -0.027 58.174 58.200 0.001 0.000 0.931 43 S CB -0.249 62.950 63.200 -0.001 0.000 0.791 43 S HN 0.406 nan 8.310 nan 0.000 0.513 44 R N 0.847 121.347 120.500 -0.001 0.000 3.875 44 R HA -0.116 4.224 4.340 0.000 0.000 0.321 44 R C -0.749 175.545 176.300 -0.010 0.000 1.196 44 R CA 0.871 56.969 56.100 -0.003 0.000 0.868 44 R CB -2.094 28.207 30.300 0.002 0.000 1.333 44 R HN 0.541 nan 8.270 nan 0.000 0.522 45 K N 1.128 121.521 120.400 -0.012 0.000 2.380 45 K HA 0.182 4.502 4.320 0.000 0.000 0.267 45 K C 0.648 177.223 176.600 -0.042 0.000 0.990 45 K CA -0.097 56.178 56.287 -0.021 0.000 0.946 45 K CB 0.426 32.917 32.500 -0.015 0.000 0.937 45 K HN 0.060 nan 8.250 nan 0.000 0.491 46 L N 2.860 124.041 121.223 -0.070 0.000 2.360 46 L HA 0.187 4.527 4.340 0.000 0.000 0.276 46 L C 0.118 176.944 176.870 -0.074 0.000 1.121 46 L CA -0.367 54.403 54.840 -0.118 0.000 0.845 46 L CB 0.652 42.579 42.059 -0.220 0.000 1.143 46 L HN 0.435 nan 8.230 nan 0.000 0.452 47 V N 0.719 120.602 119.914 -0.051 0.000 3.167 47 V HA 0.844 4.964 4.120 0.000 0.000 0.310 47 V C -0.010 176.090 176.094 0.010 0.000 1.207 47 V CA -1.087 61.203 62.300 -0.016 0.000 1.059 47 V CB 1.644 33.466 31.823 -0.002 0.000 1.079 47 V HN 0.751 nan 8.190 nan 0.000 0.446 48 A N 0.771 123.608 122.820 0.028 0.000 2.462 48 A HA 0.415 4.735 4.320 0.000 0.000 0.243 48 A C -0.434 177.234 177.584 0.139 0.000 1.076 48 A CA -0.089 51.989 52.037 0.067 0.000 0.773 48 A CB -0.237 18.788 19.000 0.042 0.000 1.010 48 A HN 1.359 nan 8.150 nan 0.000 0.493 49 W N 3.152 124.444 121.300 -0.014 0.000 2.264 49 W HA 0.219 4.879 4.660 -0.001 0.000 0.331 49 W C 0.508 177.033 176.519 0.010 0.000 1.364 49 W CA 0.164 57.506 57.345 -0.005 0.000 1.253 49 W CB 0.439 29.902 29.460 0.005 0.000 1.215 49 W HN 0.855 nan 8.180 nan 0.000 0.561 50 D N 2.535 122.746 120.400 -0.314 0.000 2.312 50 D HA -0.003 4.637 4.640 0.000 0.000 0.211 50 D C 1.824 177.679 176.300 -0.742 0.000 0.964 50 D CA 1.078 54.839 54.000 -0.399 0.000 0.877 50 D CB -0.531 40.130 40.800 -0.230 0.000 0.924 50 D HN 0.753 nan 8.370 nan 0.000 0.515 51 G N -0.450 107.312 108.800 -1.729 0.000 2.184 51 G HA2 -0.343 3.618 3.960 0.000 0.000 0.264 51 G HA3 -0.343 3.618 3.960 0.000 0.000 0.264 51 G C 1.110 175.416 174.900 -0.990 0.000 0.975 51 G CA 1.306 45.326 45.100 -1.800 0.000 0.642 51 G HN 0.730 nan 8.290 nan 0.000 0.536 52 T N -3.862 110.324 114.554 -0.614 0.000 2.954 52 T HA 0.362 4.713 4.350 0.000 0.000 0.252 52 T C 0.803 175.482 174.700 -0.035 0.000 0.983 52 T CA 1.096 63.064 62.100 -0.221 0.000 0.941 52 T CB 0.616 69.383 68.868 -0.168 0.000 1.141 52 T HN 0.351 nan 8.240 nan 0.000 0.500 53 T N 3.862 118.444 114.554 0.048 0.000 2.723 53 T HA 0.325 4.676 4.350 0.000 0.000 0.297 53 T C -0.715 174.177 174.700 0.321 0.000 0.925 53 T CA -0.460 61.743 62.100 0.171 0.000 1.030 53 T CB 0.593 69.564 68.868 0.173 0.000 0.905 53 T HN 0.206 nan 8.240 nan 0.000 0.502 54 D N 2.423 122.936 120.400 0.188 0.000 2.458 54 D HA 0.317 4.957 4.640 0.000 0.000 0.243 54 D C 1.465 177.815 176.300 0.083 0.000 1.146 54 D CA 0.974 55.067 54.000 0.154 0.000 0.877 54 D CB 0.733 41.582 40.800 0.082 0.000 1.176 54 D HN 0.847 nan 8.370 nan 0.000 0.461 55 G N 1.925 110.726 108.800 0.000 0.000 2.162 55 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 55 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 55 G C 1.021 175.847 174.900 -0.124 0.000 0.976 55 G CA 0.614 45.662 45.100 -0.086 0.000 0.655 55 G HN 0.690 nan 8.290 nan 0.000 0.533 56 A N -0.420 122.339 122.820 -0.103 0.000 2.178 56 A HA 0.720 5.040 4.320 0.000 0.000 0.211 56 A C 1.663 179.067 177.584 -0.300 0.000 1.157 56 A CA 1.679 53.663 52.037 -0.087 0.000 0.780 56 A CB -0.089 18.995 19.000 0.141 0.000 0.828 56 A HN 2.055 nan 8.150 nan 0.000 0.476 57 A N 0.255 122.629 122.820 -0.744 0.000 2.454 57 A HA 0.445 4.765 4.320 0.000 0.000 0.260 57 A C 0.962 178.332 177.584 -0.356 0.000 1.106 57 A CA 0.429 51.970 52.037 -0.826 0.000 0.780 57 A CB 0.199 18.219 19.000 -1.633 0.000 1.044 57 A HN 1.202 nan 8.150 nan 0.000 0.498 58 V N 0.309 120.173 119.914 -0.084 0.000 3.502 58 V HA 0.653 4.773 4.120 0.000 0.000 0.288 58 V C 0.595 176.811 176.094 0.203 0.000 1.461 58 V CA 0.638 62.978 62.300 0.066 0.000 1.029 58 V CB -0.374 31.445 31.823 -0.006 0.000 0.843 58 V HN 1.528 nan 8.190 nan 0.000 0.438 59 G N -0.119 108.831 108.800 0.250 0.000 2.506 59 G HA2 0.660 4.620 3.960 0.000 0.000 0.292 59 G HA3 0.660 4.620 3.960 0.000 0.000 0.292 59 G C -1.992 173.003 174.900 0.159 0.000 1.425 59 G CA -0.718 44.532 45.100 0.249 0.000 0.788 59 G HN 0.165 nan 8.290 nan 0.000 0.490 60 I N 0.701 121.312 120.570 0.067 0.000 2.447 60 I HA 0.292 4.462 4.170 0.000 0.000 0.287 60 I C -0.323 175.813 176.117 0.031 0.000 1.023 60 I CA -0.777 60.479 61.300 -0.073 0.000 1.083 60 I CB 1.952 39.679 38.000 -0.455 0.000 1.245 60 I HN 0.421 nan 8.210 nan 0.000 0.434 61 L N 5.832 127.055 121.223 -0.000 0.000 2.525 61 L HA 0.120 4.460 4.340 0.000 0.000 0.278 61 L C 1.051 177.868 176.870 -0.088 0.000 1.218 61 L CA 0.928 55.761 54.840 -0.012 0.000 0.878 61 L CB 1.164 43.212 42.059 -0.018 0.000 1.127 61 L HN 0.806 nan 8.230 nan 0.000 0.492 62 A N 4.303 126.979 122.820 -0.241 0.000 2.108 62 A HA 0.396 4.717 4.320 0.000 0.000 0.206 62 A C 0.167 177.644 177.584 -0.178 0.000 1.212 62 A CA 0.267 52.030 52.037 -0.457 0.000 0.843 62 A CB 0.330 18.714 19.000 -1.026 0.000 0.902 62 A HN 0.437 nan 8.150 nan 0.000 0.477 63 V N 0.584 120.432 119.914 -0.110 0.000 2.531 63 V HA 0.629 4.749 4.120 0.000 0.000 0.301 63 V C 0.397 176.472 176.094 -0.030 0.000 1.034 63 V CA -0.990 61.277 62.300 -0.054 0.000 0.865 63 V CB 1.041 32.832 31.823 -0.052 0.000 0.995 63 V HN 0.485 nan 8.190 nan 0.000 0.424 64 A N 3.679 126.489 122.820 -0.017 0.000 2.555 64 A HA 0.712 5.033 4.320 0.000 0.000 0.233 64 A C 0.459 178.037 177.584 -0.010 0.000 1.060 64 A CA 0.860 52.890 52.037 -0.011 0.000 0.759 64 A CB 0.228 19.225 19.000 -0.006 0.000 0.995 64 A HN 1.769 nan 8.150 nan 0.000 0.506 65 A N 1.596 124.411 122.820 -0.008 0.000 2.583 65 A HA 0.827 5.148 4.320 0.000 0.000 0.289 65 A C -0.899 176.682 177.584 -0.005 0.000 1.151 65 A CA 0.056 52.090 52.037 -0.006 0.000 0.695 65 A CB 1.350 20.346 19.000 -0.005 0.000 1.290 65 A HN 1.309 nan 8.150 nan 0.000 0.419 66 D N -2.284 118.113 120.400 -0.004 0.000 2.921 66 D HA 0.236 4.876 4.640 0.000 0.000 0.329 66 D C 0.660 176.958 176.300 -0.004 0.000 1.293 66 D CA 0.081 54.078 54.000 -0.004 0.000 0.964 66 D CB -0.091 40.708 40.800 -0.003 0.000 1.435 66 D HN 0.359 nan 8.370 nan 0.000 0.548 67 Q N -0.289 119.509 119.800 -0.004 0.000 2.437 67 Q HA -0.083 4.257 4.340 0.000 0.000 0.210 67 Q C 1.175 177.174 176.000 -0.003 0.000 0.972 67 Q CA 2.126 57.927 55.803 -0.004 0.000 0.903 67 Q CB -1.039 27.697 28.738 -0.004 0.000 0.967 67 Q HN 0.657 nan 8.270 nan 0.000 0.486 68 T N -2.723 111.830 114.554 -0.002 0.000 3.065 68 T HA 0.160 4.511 4.350 0.000 0.000 0.252 68 T C 0.615 175.315 174.700 -0.001 0.000 1.099 68 T CA -0.099 62.000 62.100 -0.001 0.000 1.063 68 T CB 0.034 68.902 68.868 -0.001 0.000 0.948 68 T HN 0.099 nan 8.240 nan 0.000 0.506 69 S N 2.760 118.459 115.700 -0.001 0.000 2.481 69 S HA 0.270 4.740 4.470 0.000 0.000 0.276 69 S C 1.564 176.165 174.600 0.002 0.000 1.247 69 S CA -0.129 58.071 58.200 0.001 0.000 1.053 69 S CB 1.188 64.388 63.200 0.000 0.000 0.925 69 S HN 0.691 nan 8.310 nan 0.000 0.491 70 T N 0.174 114.730 114.554 0.004 0.000 3.014 70 T HA 0.041 4.392 4.350 0.000 0.000 0.263 70 T C 0.676 175.383 174.700 0.011 0.000 1.078 70 T CA 0.436 62.539 62.100 0.006 0.000 1.135 70 T CB -0.063 68.809 68.868 0.006 0.000 0.895 70 T HN 0.485 nan 8.240 nan 0.000 0.480 71 T N 2.341 116.904 114.554 0.015 0.000 2.824 71 T HA 0.649 4.999 4.350 0.000 0.000 0.282 71 T C -0.658 174.062 174.700 0.033 0.000 0.993 71 T CA -0.740 61.377 62.100 0.028 0.000 0.967 71 T CB 1.644 70.528 68.868 0.027 0.000 0.960 71 T HN 0.194 nan 8.240 nan 0.000 0.441 72 L N 2.579 123.836 121.223 0.056 0.000 2.322 72 L HA 0.557 4.897 4.340 0.000 0.000 0.279 72 L C 0.282 177.246 176.870 0.158 0.000 1.036 72 L CA -0.828 54.056 54.840 0.073 0.000 0.807 72 L CB 1.450 43.533 42.059 0.040 0.000 1.226 72 L HN 0.562 nan 8.230 nan 0.000 0.433 73 T N 3.260 117.873 114.554 0.098 0.000 2.758 73 T HA 0.626 4.976 4.350 0.000 0.000 0.285 73 T C -0.628 174.092 174.700 0.033 0.000 0.981 73 T CA -0.301 61.822 62.100 0.038 0.000 0.965 73 T CB 0.549 69.383 68.868 -0.057 0.000 0.927 73 T HN 0.379 nan 8.240 nan 0.000 0.448 74 F N 0.461 120.293 119.950 -0.197 0.000 2.626 74 F HA 0.724 5.251 4.527 0.001 0.000 0.311 74 F C -1.561 174.087 175.800 -0.253 0.000 1.088 74 F CA -2.099 55.757 58.000 -0.239 0.000 0.949 74 F CB 0.750 39.685 39.000 -0.107 0.000 1.322 74 F HN 0.336 nan 8.300 nan 0.000 0.461 75 Y N 1.745 122.067 120.300 0.036 0.000 2.377 75 Y HA 0.321 4.872 4.550 0.001 0.000 0.330 75 Y C 1.170 177.094 175.900 0.041 0.000 1.108 75 Y CA -0.500 57.590 58.100 -0.017 0.000 1.308 75 Y CB 1.166 39.633 38.460 0.012 0.000 1.216 75 Y HN 0.747 nan 8.280 nan 0.000 0.518 76 K N -0.151 120.326 120.400 0.129 0.000 2.374 76 K HA 0.363 4.683 4.320 0.000 0.000 0.202 76 K C -0.175 176.526 176.600 0.168 0.000 1.040 76 K CA 0.077 56.460 56.287 0.159 0.000 1.085 76 K CB 0.533 33.061 32.500 0.048 0.000 0.873 76 K HN 0.495 nan 8.250 nan 0.000 0.539 77 S N -1.051 114.759 115.700 0.183 0.000 2.656 77 S HA 0.793 5.263 4.470 0.000 0.000 0.273 77 S C -0.242 174.412 174.600 0.091 0.000 1.168 77 S CA -0.269 58.003 58.200 0.120 0.000 0.817 77 S CB 1.624 64.880 63.200 0.094 0.000 1.146 77 S HN 0.626 nan 8.310 nan 0.000 0.475 78 G N -0.070 108.697 108.800 -0.054 0.000 2.423 78 G HA2 0.300 4.260 3.960 0.000 0.000 0.684 78 G HA3 0.300 4.260 3.960 0.000 0.000 0.684 78 G C -0.896 173.790 174.900 -0.356 0.000 1.309 78 G CA -0.362 44.550 45.100 -0.314 0.000 0.950 78 G HN 1.237 nan 8.290 nan 0.000 0.587 79 T N 0.795 114.975 114.554 -0.623 0.000 2.792 79 T HA 0.688 5.038 4.350 0.000 0.000 0.280 79 T C -0.848 173.408 174.700 -0.741 0.000 0.990 79 T CA -0.049 61.794 62.100 -0.429 0.000 0.960 79 T CB 0.834 69.557 68.868 -0.242 0.000 0.939 79 T HN 0.497 nan 8.240 nan 0.000 0.439 80 F N 1.451 121.332 119.950 -0.115 0.000 2.532 80 F HA 0.519 5.046 4.527 0.001 0.000 0.321 80 F C 0.881 176.683 175.800 0.004 0.000 1.089 80 F CA -1.332 56.599 58.000 -0.114 0.000 0.926 80 F CB 1.481 40.366 39.000 -0.192 0.000 1.168 80 F HN 0.203 nan 8.300 nan 0.000 0.459 81 R N 1.462 122.056 120.500 0.156 0.000 2.491 81 R HA 0.011 4.351 4.340 0.000 0.000 0.283 81 R C 0.692 177.172 176.300 0.300 0.000 1.072 81 R CA -0.221 55.992 56.100 0.189 0.000 1.048 81 R CB 0.362 30.736 30.300 0.123 0.000 0.983 81 R HN 0.788 nan 8.270 nan 0.000 0.450 82 Y N 3.466 123.922 120.300 0.260 0.000 2.139 82 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 82 Y C 2.034 178.186 175.900 0.421 0.000 1.179 82 Y CA 2.337 60.688 58.100 0.419 0.000 1.161 82 Y CB 0.110 38.741 38.460 0.286 0.000 0.970 82 Y HN 0.666 nan 8.280 nan 0.000 0.511 83 E N -1.294 119.031 120.200 0.208 0.000 2.347 83 E HA -0.151 4.199 4.350 0.000 0.000 0.196 83 E C 0.827 177.446 176.600 0.031 0.000 1.008 83 E CA 1.345 57.793 56.400 0.079 0.000 0.852 83 E CB -0.240 29.535 29.700 0.126 0.000 0.783 83 E HN 0.518 nan 8.360 nan 0.000 0.505 84 D N 1.051 121.473 120.400 0.036 0.000 2.327 84 D HA 0.071 4.711 4.640 0.000 0.000 0.205 84 D C 0.464 176.694 176.300 -0.116 0.000 0.989 84 D CA 0.126 54.120 54.000 -0.010 0.000 0.873 84 D CB 0.517 41.337 40.800 0.033 0.000 0.955 84 D HN -0.024 nan 8.370 nan 0.000 0.515 85 V N 2.058 121.825 119.914 -0.244 0.000 2.572 85 V HA 0.037 4.157 4.120 0.000 0.000 0.291 85 V C 0.872 176.583 176.094 -0.638 0.000 1.039 85 V CA -0.161 61.778 62.300 -0.602 0.000 1.055 85 V CB 1.266 32.404 31.823 -1.142 0.000 0.969 85 V HN 0.047 nan 8.190 nan 0.000 0.482 86 L N 5.342 126.307 121.223 -0.431 0.000 2.423 86 L HA 0.248 4.588 4.340 0.000 0.000 0.249 86 L C -0.121 176.665 176.870 -0.141 0.000 1.276 86 L CA -0.170 54.543 54.840 -0.211 0.000 1.199 86 L CB -0.367 41.629 42.059 -0.105 0.000 1.407 86 L HN 0.647 nan 8.230 nan 0.000 0.410 87 W N 3.012 124.331 121.300 0.031 0.000 2.170 87 W HA 0.137 4.797 4.660 -0.000 0.000 0.342 87 W C -1.375 175.161 176.519 0.028 0.000 1.294 87 W CA -1.315 56.077 57.345 0.078 0.000 1.246 87 W CB -0.303 29.191 29.460 0.058 0.000 1.156 87 W HN 0.220 nan 8.180 nan 0.000 0.572 88 P HA -0.016 nan 4.420 nan 0.000 0.271 88 P C 0.437 177.767 177.300 0.049 0.000 1.218 88 P CA 0.124 63.269 63.100 0.074 0.000 0.780 88 P CB 1.024 32.694 31.700 -0.049 0.000 0.901 89 E N 1.786 121.994 120.200 0.012 0.000 2.160 89 E HA -0.166 4.184 4.350 0.000 0.000 0.195 89 E C 1.873 178.448 176.600 -0.040 0.000 0.991 89 E CA 1.680 58.080 56.400 0.000 0.000 0.810 89 E CB -0.728 28.969 29.700 -0.006 0.000 0.742 89 E HN 0.602 nan 8.360 nan 0.000 0.466 90 A N 1.271 124.038 122.820 -0.088 0.000 2.121 90 A HA 0.061 4.381 4.320 0.000 0.000 0.218 90 A C 1.661 179.149 177.584 -0.160 0.000 1.154 90 A CA 0.923 52.885 52.037 -0.125 0.000 0.679 90 A CB -0.177 18.723 19.000 -0.166 0.000 0.795 90 A HN 0.144 nan 8.150 nan 0.000 0.458 91 A N 1.055 123.767 122.820 -0.180 0.000 2.906 91 A HA 0.422 4.742 4.320 0.000 0.000 0.289 91 A C 1.309 178.840 177.584 -0.088 0.000 1.675 91 A CA 0.398 52.333 52.037 -0.170 0.000 1.372 91 A CB -0.682 18.224 19.000 -0.157 0.000 1.091 91 A HN 0.767 nan 8.150 nan 0.000 0.579 92 S N 0.406 116.061 115.700 -0.074 0.000 2.548 92 S HA 0.062 4.533 4.470 0.000 0.000 0.215 92 S C 0.184 174.761 174.600 -0.039 0.000 0.976 92 S CA 0.359 58.533 58.200 -0.044 0.000 0.908 92 S CB -0.171 63.006 63.200 -0.038 0.000 0.781 92 S HN 0.657 nan 8.310 nan 0.000 0.519 93 D N 1.220 121.590 120.400 -0.050 0.000 2.349 93 D HA 0.276 4.917 4.640 0.000 0.000 0.232 93 D C 0.819 177.076 176.300 -0.072 0.000 1.071 93 D CA -0.480 53.492 54.000 -0.047 0.000 0.832 93 D CB 1.416 42.194 40.800 -0.036 0.000 1.086 93 D HN 0.186 nan 8.370 nan 0.000 0.504 94 E N 1.837 121.991 120.200 -0.075 0.000 2.058 94 E HA -0.210 4.140 4.350 0.000 0.000 0.194 94 E C 1.120 177.609 176.600 -0.185 0.000 0.997 94 E CA 1.400 57.717 56.400 -0.139 0.000 0.801 94 E CB 0.254 29.840 29.700 -0.191 0.000 0.746 94 E HN 0.531 nan 8.360 nan 0.000 0.450 95 T N 0.803 115.281 114.554 -0.128 0.000 2.746 95 T HA -0.137 4.213 4.350 0.000 0.000 0.267 95 T C 1.670 176.327 174.700 -0.071 0.000 1.039 95 T CA 1.569 63.609 62.100 -0.100 0.000 1.142 95 T CB -0.108 68.721 68.868 -0.065 0.000 0.866 95 T HN 0.187 nan 8.240 nan 0.000 0.444 96 K N 0.815 121.184 120.400 -0.051 0.000 2.148 96 K HA -0.029 4.291 4.320 0.000 0.000 0.204 96 K C 2.391 178.980 176.600 -0.018 0.000 1.050 96 K CA 0.972 57.255 56.287 -0.007 0.000 0.942 96 K CB -0.045 32.477 32.500 0.035 0.000 0.724 96 K HN 0.286 nan 8.250 nan 0.000 0.446 97 K N 0.726 121.049 120.400 -0.128 0.000 2.025 97 K HA -0.095 4.226 4.320 0.000 0.000 0.207 97 K C 2.127 178.628 176.600 -0.164 0.000 1.049 97 K CA 1.184 57.238 56.287 -0.388 0.000 0.933 97 K CB -0.060 31.827 32.500 -1.022 0.000 0.714 97 K HN 0.071 nan 8.250 nan 0.000 0.438 98 R N 0.289 120.744 120.500 -0.074 0.000 2.152 98 R HA -0.082 4.259 4.340 0.000 0.000 0.232 98 R C 1.727 178.097 176.300 0.118 0.000 1.117 98 R CA 1.667 57.810 56.100 0.072 0.000 0.981 98 R CB -0.192 30.081 30.300 -0.045 0.000 0.870 98 R HN 0.325 nan 8.270 nan 0.000 0.451 99 T N -3.620 110.964 114.554 0.049 0.000 3.176 99 T HA 0.362 4.713 4.350 0.000 0.000 0.263 99 T C 1.402 176.097 174.700 -0.008 0.000 1.021 99 T CA 0.197 62.327 62.100 0.050 0.000 0.905 99 T CB 0.956 69.834 68.868 0.017 0.000 1.057 99 T HN 0.108 nan 8.240 nan 0.000 0.558 100 A N 0.840 123.617 122.820 -0.072 0.000 2.070 100 A HA 0.219 4.540 4.320 0.000 0.000 0.220 100 A C 1.250 178.469 177.584 -0.607 0.000 1.159 100 A CA 0.752 52.531 52.037 -0.430 0.000 0.656 100 A CB -0.780 17.804 19.000 -0.693 0.000 0.800 100 A HN 0.600 nan 8.150 nan 0.000 0.453 101 F N -0.572 119.360 119.950 -0.031 0.000 2.653 101 F HA 0.468 4.995 4.527 0.000 0.000 0.304 101 F C 1.279 177.083 175.800 0.006 0.000 1.092 101 F CA -0.378 57.610 58.000 -0.021 0.000 1.279 101 F CB -0.027 38.993 39.000 0.035 0.000 1.044 101 F HN 0.154 nan 8.300 nan 0.000 0.564 102 A N 0.286 123.174 122.820 0.113 0.000 2.520 102 A HA 0.422 4.743 4.320 0.000 0.000 0.245 102 A C 1.558 179.180 177.584 0.063 0.000 1.072 102 A CA 0.934 53.022 52.037 0.086 0.000 0.761 102 A CB -0.595 18.435 19.000 0.050 0.000 1.004 102 A HN 0.959 nan 8.150 nan 0.000 0.499 103 G N 1.352 110.193 108.800 0.069 0.000 2.241 103 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 103 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 103 G C 0.747 175.692 174.900 0.074 0.000 0.998 103 G CA 1.107 46.242 45.100 0.057 0.000 0.621 103 G HN 2.073 nan 8.290 nan 0.000 0.519 104 T N -2.202 112.417 114.554 0.108 0.000 2.852 104 T HA 0.741 5.091 4.350 0.000 0.000 0.281 104 T C 1.611 176.382 174.700 0.118 0.000 0.993 104 T CA 0.586 62.764 62.100 0.130 0.000 0.933 104 T CB 1.590 70.578 68.868 0.199 0.000 1.187 104 T HN 1.373 nan 8.240 nan 0.000 0.559 105 A N -0.224 122.666 122.820 0.117 0.000 2.208 105 A HA 0.370 4.690 4.320 0.000 0.000 0.209 105 A C 0.992 178.628 177.584 0.087 0.000 1.161 105 A CA -0.193 51.901 52.037 0.096 0.000 0.782 105 A CB -0.827 18.234 19.000 0.102 0.000 0.816 105 A HN 0.765 nan 8.150 nan 0.000 0.477 106 I N 1.495 122.124 120.570 0.098 0.000 2.474 106 I HA 0.264 4.434 4.170 0.000 0.000 0.287 106 I C 0.593 176.773 176.117 0.105 0.000 1.048 106 I CA -0.049 61.287 61.300 0.060 0.000 1.383 106 I CB 1.403 39.292 38.000 -0.185 0.000 1.412 106 I HN 0.324 nan 8.210 nan 0.000 0.531 107 S N 6.467 122.228 115.700 0.102 0.000 2.697 107 S HA 0.707 5.178 4.470 0.000 0.000 0.289 107 S C -0.907 173.802 174.600 0.183 0.000 1.149 107 S CA -0.921 57.367 58.200 0.146 0.000 0.850 107 S CB 2.212 65.468 63.200 0.093 0.000 1.151 107 S HN 0.311 nan 8.310 nan 0.000 0.491 108 I N 1.461 122.169 120.570 0.229 0.000 2.474 108 I HA 0.677 4.847 4.170 0.000 0.000 0.294 108 I C -0.078 176.153 176.117 0.190 0.000 1.005 108 I CA -0.845 60.628 61.300 0.288 0.000 1.113 108 I CB 1.446 39.720 38.000 0.456 0.000 1.289 108 I HN 0.682 nan 8.210 nan 0.000 0.436 109 V N 0.000 120.018 119.914 0.174 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.367 62.300 0.111 0.000 1.235 109 V CB 0.000 31.854 31.823 0.052 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556