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 1h6k_1_Y DATA FIRST_RESID 38 DATA SEQUENCE KSCTLYVGNL SFYTTEEQIY ELFSKSGDIK KIIMGLDKMX XXXCGFCFVE DATA SEQUENCE YYSRADAENA MRYINGTRLD DRIIRTDWDA 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 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.560 176.600 -0.067 0.000 0.988 38 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 38 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 39 S N 0.538 116.192 115.700 -0.077 0.000 2.573 39 S HA 0.107 4.577 4.470 -0.000 0.000 0.277 39 S C 0.797 175.515 174.600 0.197 0.000 1.346 39 S CA 0.324 58.560 58.200 0.059 0.000 1.034 39 S CB 0.443 63.721 63.200 0.130 0.000 0.879 39 S HN 0.408 nan 8.310 nan 0.000 0.528 40 C N 3.294 122.729 119.300 0.224 0.000 3.115 40 C HA 0.406 4.866 4.460 -0.000 0.000 0.277 40 C C 0.319 175.483 174.990 0.291 0.000 1.460 40 C CA -0.487 58.710 59.018 0.298 0.000 1.789 40 C CB -1.203 26.654 27.740 0.194 0.000 2.674 40 C HN 0.834 nan 8.230 nan 0.000 0.582 41 T N 2.122 116.829 114.554 0.255 0.000 2.807 41 T HA 0.626 4.975 4.350 -0.000 0.000 0.279 41 T C -0.553 174.239 174.700 0.154 0.000 0.993 41 T CA -0.090 62.092 62.100 0.135 0.000 0.970 41 T CB 1.387 70.250 68.868 -0.007 0.000 0.950 41 T HN 0.111 nan 8.240 nan 0.000 0.441 42 L N 2.649 123.920 121.223 0.081 0.000 2.334 42 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 42 L C -0.762 176.126 176.870 0.031 0.000 1.014 42 L CA -1.257 53.597 54.840 0.023 0.000 0.815 42 L CB 1.298 43.327 42.059 -0.050 0.000 1.268 42 L HN 0.628 nan 8.230 nan 0.000 0.428 43 Y N 1.209 121.498 120.300 -0.017 0.000 2.309 43 Y HA 0.357 4.907 4.550 -0.000 0.000 0.327 43 Y C 0.208 176.005 175.900 -0.172 0.000 1.172 43 Y CA -0.286 57.659 58.100 -0.259 0.000 1.280 43 Y CB 1.412 39.758 38.460 -0.189 0.000 1.234 43 Y HN 0.146 nan 8.280 nan 0.000 0.512 44 V N 2.526 122.418 119.914 -0.037 0.000 2.487 44 V HA 0.748 4.867 4.120 -0.000 0.000 0.298 44 V C 0.162 176.297 176.094 0.068 0.000 1.028 44 V CA -0.731 61.572 62.300 0.006 0.000 0.860 44 V CB 1.448 33.197 31.823 -0.124 0.000 0.991 44 V HN 0.934 nan 8.190 nan 0.000 0.427 45 G N 1.906 110.735 108.800 0.049 0.000 2.537 45 G HA2 0.546 4.506 3.960 -0.000 0.000 0.308 45 G HA3 0.546 4.506 3.960 -0.000 0.000 0.308 45 G C 0.029 174.830 174.900 -0.166 0.000 1.237 45 G CA -0.540 44.495 45.100 -0.108 0.000 0.968 45 G HN 0.830 nan 8.290 nan 0.000 0.481 46 N N -1.915 116.597 118.700 -0.314 0.000 2.829 46 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 46 N C -0.006 175.431 175.510 -0.121 0.000 1.090 46 N CA 0.475 53.409 53.050 -0.193 0.000 0.781 46 N CB -1.641 36.785 38.487 -0.102 0.000 1.124 46 N HN 0.513 nan 8.380 nan 0.000 0.559 47 L N 0.944 122.084 121.223 -0.139 0.000 2.426 47 L HA 0.192 4.532 4.340 -0.000 0.000 0.271 47 L C 1.354 178.204 176.870 -0.033 0.000 1.169 47 L CA 0.029 54.832 54.840 -0.062 0.000 0.836 47 L CB 0.704 42.722 42.059 -0.067 0.000 1.112 47 L HN 0.364 nan 8.230 nan 0.000 0.465 48 S N 2.064 117.779 115.700 0.025 0.000 2.580 48 S HA -0.025 4.445 4.470 -0.000 0.000 0.266 48 S C 0.893 175.566 174.600 0.121 0.000 1.354 48 S CA -0.276 57.981 58.200 0.094 0.000 1.008 48 S CB 0.403 63.680 63.200 0.128 0.000 0.898 48 S HN 0.542 nan 8.310 nan 0.000 0.555 49 F N 1.491 121.471 119.950 0.051 0.000 2.171 49 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 49 F C 1.345 177.093 175.800 -0.086 0.000 1.090 49 F CA 1.261 59.244 58.000 -0.029 0.000 1.293 49 F CB -0.374 38.605 39.000 -0.035 0.000 1.013 49 F HN 0.692 nan 8.300 nan 0.000 0.486 50 Y N 0.192 120.536 120.300 0.073 0.000 2.490 50 Y HA 0.153 4.703 4.550 -0.000 0.000 0.281 50 Y C 0.971 176.842 175.900 -0.048 0.000 1.174 50 Y CA 0.011 58.102 58.100 -0.014 0.000 1.295 50 Y CB -0.921 37.603 38.460 0.106 0.000 1.062 50 Y HN -0.250 nan 8.280 nan 0.000 0.522 51 T N 1.484 116.076 114.554 0.063 0.000 2.888 51 T HA 0.163 4.512 4.350 -0.000 0.000 0.301 51 T C 0.621 175.313 174.700 -0.014 0.000 1.001 51 T CA 0.048 62.170 62.100 0.037 0.000 1.147 51 T CB 0.372 69.257 68.868 0.028 0.000 0.931 51 T HN 0.291 nan 8.240 nan 0.000 0.541 52 T N 0.218 114.782 114.554 0.017 0.000 2.943 52 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 52 T C 1.238 175.956 174.700 0.031 0.000 1.015 52 T CA -1.020 61.084 62.100 0.007 0.000 1.042 52 T CB 1.632 70.516 68.868 0.026 0.000 1.055 52 T HN 0.624 nan 8.240 nan 0.000 0.500 53 E N 0.493 120.713 120.200 0.033 0.000 2.097 53 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 53 E C 1.562 178.279 176.600 0.194 0.000 1.000 53 E CA 1.835 58.285 56.400 0.083 0.000 0.804 53 E CB -0.070 29.693 29.700 0.105 0.000 0.740 53 E HN 0.786 nan 8.360 nan 0.000 0.454 54 E N 0.483 120.774 120.200 0.152 0.000 2.085 54 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 54 E C 2.142 178.840 176.600 0.163 0.000 0.994 54 E CA 1.607 58.099 56.400 0.153 0.000 0.801 54 E CB -0.127 29.615 29.700 0.070 0.000 0.743 54 E HN 0.374 nan 8.360 nan 0.000 0.453 55 Q N -0.196 119.675 119.800 0.119 0.000 2.119 55 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 55 Q C 2.230 178.319 176.000 0.149 0.000 0.972 55 Q CA 0.999 56.871 55.803 0.114 0.000 0.847 55 Q CB -0.084 28.706 28.738 0.086 0.000 0.903 55 Q HN 0.324 nan 8.270 nan 0.000 0.433 56 I N -0.504 120.147 120.570 0.135 0.000 2.286 56 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 56 I C 1.767 177.980 176.117 0.161 0.000 1.115 56 I CA 1.108 62.495 61.300 0.146 0.000 1.392 56 I CB -0.231 37.750 38.000 -0.033 0.000 1.065 56 I HN 0.197 nan 8.210 nan 0.000 0.418 57 Y N 1.220 121.565 120.300 0.075 0.000 2.128 57 Y HA -0.335 4.215 4.550 -0.000 0.000 0.284 57 Y C 2.674 178.638 175.900 0.107 0.000 1.154 57 Y CA 2.204 60.344 58.100 0.067 0.000 1.149 57 Y CB -0.358 38.120 38.460 0.030 0.000 0.976 57 Y HN 0.159 nan 8.280 nan 0.000 0.505 58 E N 0.068 120.428 120.200 0.266 0.000 2.058 58 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 58 E C 2.051 178.741 176.600 0.150 0.000 0.997 58 E CA 1.391 57.897 56.400 0.177 0.000 0.801 58 E CB -0.614 29.159 29.700 0.122 0.000 0.746 58 E HN 0.342 nan 8.360 nan 0.000 0.450 59 L N -0.541 120.773 121.223 0.151 0.000 2.005 59 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 59 L C 2.014 178.899 176.870 0.025 0.000 1.072 59 L CA 1.796 56.673 54.840 0.062 0.000 0.744 59 L CB -0.720 41.355 42.059 0.026 0.000 0.895 59 L HN 0.193 nan 8.230 nan 0.000 0.433 60 F N -0.557 119.430 119.950 0.062 0.000 2.502 60 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 60 F C 2.498 178.415 175.800 0.196 0.000 1.111 60 F CA 1.065 59.133 58.000 0.113 0.000 1.445 60 F CB -0.676 38.338 39.000 0.024 0.000 1.081 60 F HN 0.036 nan 8.300 nan 0.000 0.558 61 S N -0.374 115.501 115.700 0.291 0.000 2.507 61 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 61 S C 1.815 176.543 174.600 0.213 0.000 0.988 61 S CA 0.664 59.027 58.200 0.271 0.000 0.944 61 S CB -0.258 63.085 63.200 0.238 0.000 0.762 61 S HN 0.374 nan 8.310 nan 0.000 0.526 62 K N 1.357 121.847 120.400 0.150 0.000 2.362 62 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 62 K C 2.044 178.700 176.600 0.093 0.000 1.046 62 K CA 1.271 57.611 56.287 0.089 0.000 0.952 62 K CB -0.045 32.474 32.500 0.032 0.000 0.753 62 K HN 0.430 nan 8.250 nan 0.000 0.466 63 S N -0.803 114.980 115.700 0.137 0.000 2.535 63 S HA 0.247 4.717 4.470 -0.000 0.000 0.214 63 S C 0.700 175.347 174.600 0.079 0.000 0.980 63 S CA 0.028 58.276 58.200 0.079 0.000 0.907 63 S CB 0.734 63.930 63.200 -0.007 0.000 0.790 63 S HN 0.305 nan 8.310 nan 0.000 0.510 64 G N 0.387 109.319 108.800 0.220 0.000 2.359 64 G HA2 0.203 4.163 3.960 -0.000 0.000 0.293 64 G HA3 0.203 4.163 3.960 -0.000 0.000 0.293 64 G C -2.394 172.752 174.900 0.410 0.000 1.300 64 G CA -0.933 44.322 45.100 0.258 0.000 0.888 64 G HN 0.117 nan 8.290 nan 0.000 0.541 65 D N 0.554 121.186 120.400 0.386 0.000 2.343 65 D HA 0.323 4.963 4.640 -0.000 0.000 0.255 65 D C 0.402 176.952 176.300 0.416 0.000 1.187 65 D CA 0.396 54.631 54.000 0.392 0.000 0.875 65 D CB 1.598 42.613 40.800 0.358 0.000 1.136 65 D HN 0.326 nan 8.370 nan 0.000 0.469 66 I N 2.597 123.291 120.570 0.207 0.000 2.371 66 I HA 0.011 4.181 4.170 -0.000 0.000 0.290 66 I C 1.819 177.836 176.117 -0.167 0.000 1.028 66 I CA -0.230 60.978 61.300 -0.154 0.000 1.345 66 I CB 1.428 39.264 38.000 -0.272 0.000 1.407 66 I HN 0.296 nan 8.210 nan 0.000 0.501 67 K N 6.043 126.081 120.400 -0.603 0.000 2.021 67 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 67 K C 0.529 176.945 176.600 -0.308 0.000 1.047 67 K CA 1.147 56.919 56.287 -0.858 0.000 0.943 67 K CB 0.363 32.208 32.500 -1.092 0.000 0.725 67 K HN 0.534 nan 8.250 nan 0.000 0.439 68 K N 0.130 120.345 120.400 -0.307 0.000 2.546 68 K HA 0.342 4.662 4.320 -0.000 0.000 0.264 68 K C -1.760 174.664 176.600 -0.293 0.000 0.937 68 K CA -0.602 55.568 56.287 -0.194 0.000 0.833 68 K CB 1.527 33.934 32.500 -0.156 0.000 1.378 68 K HN 0.013 nan 8.250 nan 0.000 0.432 69 I N 4.597 125.012 120.570 -0.258 0.000 2.433 69 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 69 I C -0.696 175.345 176.117 -0.127 0.000 1.001 69 I CA -0.879 60.242 61.300 -0.299 0.000 1.119 69 I CB 1.740 39.453 38.000 -0.478 0.000 1.289 69 I HN 0.471 nan 8.210 nan 0.000 0.438 70 I N 6.697 127.224 120.570 -0.072 0.000 2.382 70 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 70 I C -0.236 175.893 176.117 0.020 0.000 1.002 70 I CA -0.586 60.717 61.300 0.004 0.000 1.135 70 I CB 1.276 39.309 38.000 0.056 0.000 1.288 70 I HN 0.358 nan 8.210 nan 0.000 0.448 71 M N 4.914 124.512 119.600 -0.004 0.000 2.219 71 M HA 0.428 4.908 4.480 -0.000 0.000 0.353 71 M C 0.811 177.126 176.300 0.025 0.000 1.304 71 M CA 0.324 55.616 55.300 -0.014 0.000 1.115 71 M CB -0.058 32.521 32.600 -0.035 0.000 1.664 71 M HN 0.882 nan 8.290 nan 0.000 0.459 72 G N 2.823 111.645 108.800 0.036 0.000 2.548 72 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.208 72 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.208 72 G C -0.131 174.828 174.900 0.099 0.000 1.308 72 G CA -0.562 44.584 45.100 0.077 0.000 0.924 72 G HN 0.628 nan 8.290 nan 0.000 0.540 73 L N -0.085 121.214 121.223 0.126 0.000 2.781 73 L HA 0.315 4.655 4.340 -0.000 0.000 0.245 73 L C 0.592 177.653 176.870 0.319 0.000 1.118 73 L CA 0.156 55.131 54.840 0.226 0.000 0.918 73 L CB 0.563 42.636 42.059 0.024 0.000 1.246 73 L HN 0.550 nan 8.230 nan 0.000 0.526 74 D N 0.691 121.184 120.400 0.156 0.000 2.316 74 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 74 D C 0.869 177.188 176.300 0.032 0.000 1.171 74 D CA 0.207 54.251 54.000 0.074 0.000 0.856 74 D CB 1.186 42.011 40.800 0.042 0.000 1.090 74 D HN -0.041 nan 8.370 nan 0.000 0.476 75 K N 2.987 123.357 120.400 -0.049 0.000 2.167 75 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 75 K C 0.888 177.443 176.600 -0.075 0.000 1.052 75 K CA 0.663 56.881 56.287 -0.116 0.000 0.956 75 K CB 0.123 32.477 32.500 -0.243 0.000 0.735 75 K HN 0.499 nan 8.250 nan 0.000 0.451 82 G N 0.733 109.462 108.800 -0.118 0.000 2.205 82 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.261 82 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.261 82 G C -0.376 174.250 174.900 -0.458 0.000 0.980 82 G CA 0.852 45.773 45.100 -0.298 0.000 0.632 82 G HN 0.730 nan 8.290 nan 0.000 0.533 83 F N 0.510 120.416 119.950 -0.074 0.000 2.556 83 F HA 0.787 5.314 4.527 -0.000 0.000 0.327 83 F C 0.903 176.600 175.800 -0.171 0.000 1.059 83 F CA -0.499 57.423 58.000 -0.129 0.000 0.953 83 F CB 1.957 40.876 39.000 -0.135 0.000 1.227 83 F HN 0.686 nan 8.300 nan 0.000 0.478 84 C N 0.295 119.569 119.300 -0.044 0.000 3.306 84 C HA 0.760 5.219 4.460 -0.000 0.000 0.335 84 C C -1.781 172.989 174.990 -0.366 0.000 1.382 84 C CA -1.441 57.478 59.018 -0.165 0.000 1.254 84 C CB 0.765 28.413 27.740 -0.153 0.000 1.555 84 C HN 0.678 nan 8.230 nan 0.000 0.463 85 F N 1.153 121.005 119.950 -0.163 0.000 2.495 85 F HA 0.703 5.230 4.527 -0.000 0.000 0.327 85 F C 0.061 175.659 175.800 -0.336 0.000 1.103 85 F CA -0.672 57.188 58.000 -0.234 0.000 0.949 85 F CB 2.329 41.193 39.000 -0.228 0.000 1.142 85 F HN 0.566 nan 8.300 nan 0.000 0.457 86 V N 2.907 122.700 119.914 -0.201 0.000 2.444 86 V HA 0.312 4.431 4.120 -0.000 0.000 0.294 86 V C -0.566 175.343 176.094 -0.309 0.000 1.022 86 V CA -0.812 61.238 62.300 -0.417 0.000 0.850 86 V CB 1.613 33.014 31.823 -0.702 0.000 0.992 86 V HN 0.719 nan 8.190 nan 0.000 0.426 87 E N 3.744 123.725 120.200 -0.365 0.000 2.158 87 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 87 E C -1.592 174.775 176.600 -0.389 0.000 0.911 87 E CA -0.500 55.745 56.400 -0.259 0.000 0.767 87 E CB 1.264 30.833 29.700 -0.220 0.000 1.120 87 E HN 0.614 nan 8.360 nan 0.000 0.405 88 Y N 2.138 122.375 120.300 -0.105 0.000 2.432 88 Y HA 0.133 4.683 4.550 -0.000 0.000 0.322 88 Y C 0.607 176.439 175.900 -0.114 0.000 1.246 88 Y CA -0.347 57.705 58.100 -0.080 0.000 1.268 88 Y CB 0.641 39.131 38.460 0.050 0.000 1.276 88 Y HN 0.617 nan 8.280 nan 0.000 0.499 89 Y N -0.204 120.234 120.300 0.230 0.000 2.337 89 Y HA -0.032 4.517 4.550 -0.000 0.000 0.293 89 Y C 1.130 177.112 175.900 0.138 0.000 1.123 89 Y CA 0.781 58.966 58.100 0.142 0.000 1.201 89 Y CB 0.103 38.632 38.460 0.116 0.000 1.011 89 Y HN 0.428 nan 8.280 nan 0.000 0.545 90 S N -1.010 114.875 115.700 0.310 0.000 2.568 90 S HA 0.454 4.923 4.470 -0.000 0.000 0.293 90 S C 0.615 175.317 174.600 0.171 0.000 1.089 90 S CA -0.999 57.322 58.200 0.201 0.000 0.945 90 S CB 2.571 65.866 63.200 0.159 0.000 1.077 90 S HN 0.112 nan 8.310 nan 0.000 0.485 91 R N 2.138 122.721 120.500 0.137 0.000 2.091 91 R HA 0.022 4.362 4.340 -0.000 0.000 0.238 91 R C 2.236 178.616 176.300 0.133 0.000 1.136 91 R CA 2.391 58.578 56.100 0.145 0.000 0.959 91 R CB -1.420 28.925 30.300 0.074 0.000 0.856 91 R HN 0.885 nan 8.270 nan 0.000 0.437 92 A N 0.683 123.552 122.820 0.083 0.000 1.908 92 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 92 A C 1.686 179.272 177.584 0.005 0.000 1.181 92 A CA 2.058 54.131 52.037 0.060 0.000 0.627 92 A CB -0.720 18.311 19.000 0.052 0.000 0.818 92 A HN 0.482 nan 8.150 nan 0.000 0.445 93 D N -0.050 120.316 120.400 -0.057 0.000 2.178 93 D HA 0.017 4.656 4.640 -0.000 0.000 0.202 93 D C 2.149 178.062 176.300 -0.645 0.000 0.974 93 D CA 1.379 55.219 54.000 -0.267 0.000 0.841 93 D CB -0.432 40.249 40.800 -0.197 0.000 0.953 93 D HN 0.449 nan 8.370 nan 0.000 0.478 94 A N 0.947 123.494 122.820 -0.454 0.000 1.930 94 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 94 A C 2.049 179.517 177.584 -0.192 0.000 1.175 94 A CA 1.222 53.045 52.037 -0.356 0.000 0.627 94 A CB -0.413 18.689 19.000 0.168 0.000 0.815 94 A HN 0.173 nan 8.150 nan 0.000 0.443 95 E N 0.051 120.314 120.200 0.105 0.000 2.072 95 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 95 E C 1.589 178.152 176.600 -0.062 0.000 0.985 95 E CA 1.070 57.575 56.400 0.176 0.000 0.801 95 E CB -0.199 29.641 29.700 0.233 0.000 0.750 95 E HN 0.508 nan 8.360 nan 0.000 0.452 96 N N 0.659 119.311 118.700 -0.080 0.000 2.289 96 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 96 N C 1.594 177.034 175.510 -0.116 0.000 1.016 96 N CA 1.055 54.067 53.050 -0.062 0.000 0.872 96 N CB -0.142 38.410 38.487 0.110 0.000 0.973 96 N HN 0.128 nan 8.380 nan 0.000 0.433 97 A N 1.026 123.742 122.820 -0.173 0.000 1.898 97 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 97 A C 2.200 179.689 177.584 -0.159 0.000 1.181 97 A CA 0.956 52.925 52.037 -0.112 0.000 0.620 97 A CB -0.244 18.785 19.000 0.049 0.000 0.819 97 A HN 0.090 nan 8.150 nan 0.000 0.442 98 M N -0.558 118.897 119.600 -0.243 0.000 2.213 98 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 98 M C 2.151 178.298 176.300 -0.256 0.000 1.062 98 M CA 1.346 56.489 55.300 -0.262 0.000 1.105 98 M CB -0.980 31.416 32.600 -0.340 0.000 1.385 98 M HN 0.424 nan 8.290 nan 0.000 0.417 99 R N -1.302 118.956 120.500 -0.403 0.000 2.093 99 R HA -0.097 4.243 4.340 -0.000 0.000 0.224 99 R C 1.401 177.278 176.300 -0.706 0.000 1.101 99 R CA 1.222 56.895 56.100 -0.711 0.000 0.979 99 R CB 0.092 29.586 30.300 -1.343 0.000 0.877 99 R HN 0.356 nan 8.270 nan 0.000 0.441 100 Y N -1.594 118.667 120.300 -0.066 0.000 2.512 100 Y HA 0.216 4.766 4.550 -0.000 0.000 0.268 100 Y C 1.778 177.608 175.900 -0.116 0.000 1.102 100 Y CA -0.425 57.630 58.100 -0.076 0.000 1.261 100 Y CB 0.368 38.789 38.460 -0.065 0.000 1.250 100 Y HN -0.127 nan 8.280 nan 0.000 0.506 101 I N -0.087 120.442 120.570 -0.069 0.000 2.429 101 I HA -0.068 4.102 4.170 -0.000 0.000 0.247 101 I C 0.629 176.637 176.117 -0.182 0.000 1.099 101 I CA 0.366 61.531 61.300 -0.226 0.000 1.422 101 I CB -1.147 36.536 38.000 -0.529 0.000 1.112 101 I HN 0.136 nan 8.210 nan 0.000 0.430 102 N N 2.118 120.742 118.700 -0.126 0.000 2.292 102 N HA -0.002 4.737 4.740 -0.000 0.000 0.258 102 N C 1.094 176.574 175.510 -0.049 0.000 1.261 102 N CA 1.511 54.524 53.050 -0.061 0.000 0.845 102 N CB 0.263 38.706 38.487 -0.074 0.000 1.064 102 N HN 0.528 nan 8.380 nan 0.000 0.471 103 G N 1.297 110.080 108.800 -0.028 0.000 2.143 103 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 103 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 103 G C 0.271 175.159 174.900 -0.019 0.000 0.981 103 G CA 0.882 45.970 45.100 -0.020 0.000 0.665 103 G HN 1.049 nan 8.290 nan 0.000 0.528 104 T N -2.817 111.718 114.554 -0.032 0.000 2.841 104 T HA 0.802 5.152 4.350 -0.000 0.000 0.276 104 T C 0.153 174.836 174.700 -0.028 0.000 1.003 104 T CA -0.830 61.252 62.100 -0.031 0.000 0.995 104 T CB 1.888 70.731 68.868 -0.043 0.000 1.260 104 T HN 0.400 nan 8.240 nan 0.000 0.581 105 R N -0.312 120.175 120.500 -0.022 0.000 2.540 105 R HA 0.765 5.104 4.340 -0.000 0.000 0.287 105 R C -1.393 174.904 176.300 -0.005 0.000 0.980 105 R CA -0.927 55.167 56.100 -0.010 0.000 0.966 105 R CB 1.226 31.524 30.300 -0.005 0.000 1.106 105 R HN 0.484 nan 8.270 nan 0.000 0.480 106 L N 1.836 123.067 121.223 0.013 0.000 2.505 106 L HA 0.221 4.561 4.340 -0.000 0.000 0.266 106 L C -0.932 175.958 176.870 0.034 0.000 0.954 106 L CA -0.055 54.803 54.840 0.031 0.000 0.852 106 L CB 1.753 43.848 42.059 0.059 0.000 1.282 106 L HN 0.704 nan 8.230 nan 0.000 0.403 107 D N 3.235 123.655 120.400 0.035 0.000 2.751 107 D HA -0.246 4.394 4.640 -0.000 0.000 0.233 107 D C 0.740 177.055 176.300 0.024 0.000 1.149 107 D CA 1.683 55.704 54.000 0.035 0.000 0.682 107 D CB -0.637 40.197 40.800 0.056 0.000 1.068 107 D HN 0.946 nan 8.370 nan 0.000 0.429 108 D N -1.632 118.777 120.400 0.015 0.000 3.077 108 D HA -0.265 4.375 4.640 -0.000 0.000 0.217 108 D C -0.376 175.929 176.300 0.007 0.000 1.162 108 D CA 1.463 55.467 54.000 0.008 0.000 0.943 108 D CB -0.447 40.355 40.800 0.004 0.000 1.122 108 D HN 0.654 nan 8.370 nan 0.000 0.413 109 R N 0.123 120.630 120.500 0.011 0.000 2.532 109 R HA 0.592 4.932 4.340 -0.000 0.000 0.295 109 R C 0.180 176.481 176.300 0.002 0.000 0.968 109 R CA -1.007 55.096 56.100 0.005 0.000 0.916 109 R CB 1.148 31.452 30.300 0.006 0.000 1.124 109 R HN 0.146 nan 8.270 nan 0.000 0.463 110 I N 5.276 125.844 120.570 -0.004 0.000 2.494 110 I HA 0.055 4.225 4.170 -0.000 0.000 0.289 110 I C 0.839 176.953 176.117 -0.005 0.000 1.106 110 I CA 0.129 61.425 61.300 -0.006 0.000 1.369 110 I CB -0.034 37.961 38.000 -0.008 0.000 1.410 110 I HN 0.457 nan 8.210 nan 0.000 0.523 111 I N 5.130 125.703 120.570 0.006 0.000 2.677 111 I HA 0.588 4.757 4.170 -0.000 0.000 0.305 111 I C -0.174 175.959 176.117 0.026 0.000 0.988 111 I CA -0.726 60.588 61.300 0.022 0.000 1.260 111 I CB 0.969 39.012 38.000 0.073 0.000 1.410 111 I HN 0.426 nan 8.210 nan 0.000 0.523 112 R N 2.557 123.077 120.500 0.034 0.000 2.750 112 R HA 0.603 4.943 4.340 -0.000 0.000 0.281 112 R C -0.680 175.657 176.300 0.061 0.000 0.972 112 R CA -0.617 55.502 56.100 0.031 0.000 0.912 112 R CB 2.031 32.338 30.300 0.011 0.000 1.187 112 R HN 0.959 nan 8.270 nan 0.000 0.464 113 T N -2.322 112.256 114.554 0.040 0.000 2.916 113 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 113 T C -0.944 173.746 174.700 -0.016 0.000 1.064 113 T CA -0.754 61.368 62.100 0.036 0.000 1.011 113 T CB 2.521 71.412 68.868 0.039 0.000 1.152 113 T HN 0.459 nan 8.240 nan 0.000 0.510 114 D N -1.035 119.364 120.400 -0.002 0.000 2.706 114 D HA 0.324 4.964 4.640 -0.000 0.000 0.225 114 D C -1.670 174.699 176.300 0.116 0.000 1.241 114 D CA -0.508 53.511 54.000 0.031 0.000 0.784 114 D CB 1.060 41.914 40.800 0.090 0.000 1.521 114 D HN 0.695 nan 8.370 nan 0.000 0.461 115 W N 1.854 123.277 121.300 0.204 0.000 2.322 115 W HA 0.175 4.835 4.660 -0.000 0.000 0.328 115 W C 0.574 177.254 176.519 0.268 0.000 1.395 115 W CA -0.177 57.278 57.345 0.184 0.000 1.267 115 W CB 0.484 30.012 29.460 0.113 0.000 1.259 115 W HN 0.339 nan 8.180 nan 0.000 0.560 116 D N 3.470 124.109 120.400 0.398 0.000 2.558 116 D HA 0.362 5.001 4.640 -0.000 0.000 0.221 116 D C 0.207 176.623 176.300 0.193 0.000 1.143 116 D CA -0.076 54.023 54.000 0.165 0.000 1.010 116 D CB -0.228 40.488 40.800 -0.140 0.000 1.068 116 D HN 0.304 nan 8.370 nan 0.000 0.511 117 A N 0.000 122.972 122.820 0.254 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.120 52.037 0.139 0.000 0.836 117 A CB 0.000 19.070 19.000 0.117 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486