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_Z DATA FIRST_RESID 38 DATA SEQUENCE KSCTLYVGNL SFYTTEEQIY ELFSKSGDIK KIIMGLDKMK XXXCGFCFVE DATA SEQUENCE YYSRADAENA MRYINGTRLD DRIIRTDWDA G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.561 176.600 -0.065 0.000 0.988 38 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 38 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 39 S N 0.811 116.456 115.700 -0.091 0.000 2.560 39 S HA 0.043 4.513 4.470 -0.000 0.000 0.284 39 S C 0.842 175.541 174.600 0.166 0.000 1.327 39 S CA 0.249 58.473 58.200 0.040 0.000 1.055 39 S CB 0.278 63.541 63.200 0.106 0.000 0.868 39 S HN 0.404 nan 8.310 nan 0.000 0.506 40 C N 4.021 123.453 119.300 0.220 0.000 2.994 40 C HA 0.384 4.844 4.460 -0.000 0.000 0.284 40 C C 0.472 175.649 174.990 0.312 0.000 1.404 40 C CA -0.495 58.705 59.018 0.303 0.000 1.775 40 C CB -1.286 26.571 27.740 0.195 0.000 2.458 40 C HN 0.832 nan 8.230 nan 0.000 0.593 41 T N 1.930 116.657 114.554 0.288 0.000 2.829 41 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 41 T C -0.597 174.183 174.700 0.133 0.000 0.999 41 T CA -0.112 62.080 62.100 0.154 0.000 0.983 41 T CB 1.497 70.399 68.868 0.056 0.000 0.968 41 T HN 0.099 nan 8.240 nan 0.000 0.446 42 L N 2.495 123.717 121.223 -0.002 0.000 2.346 42 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 42 L C -0.832 175.952 176.870 -0.144 0.000 1.006 42 L CA -1.218 53.568 54.840 -0.090 0.000 0.817 42 L CB 1.465 43.438 42.059 -0.143 0.000 1.272 42 L HN 0.642 nan 8.230 nan 0.000 0.421 43 Y N 1.486 121.724 120.300 -0.103 0.000 2.309 43 Y HA 0.366 4.916 4.550 -0.000 0.000 0.327 43 Y C 0.149 175.936 175.900 -0.189 0.000 1.172 43 Y CA -0.266 57.694 58.100 -0.233 0.000 1.280 43 Y CB 1.521 39.918 38.460 -0.105 0.000 1.234 43 Y HN 0.161 nan 8.280 nan 0.000 0.512 44 V N 2.803 122.676 119.914 -0.067 0.000 2.531 44 V HA 0.703 4.823 4.120 -0.000 0.000 0.301 44 V C 0.128 176.037 176.094 -0.309 0.000 1.034 44 V CA -0.718 61.496 62.300 -0.143 0.000 0.865 44 V CB 1.462 33.138 31.823 -0.245 0.000 0.995 44 V HN 0.929 nan 8.190 nan 0.000 0.424 45 G N 1.888 110.398 108.800 -0.484 0.000 2.600 45 G HA2 0.549 4.509 3.960 -0.000 0.000 0.303 45 G HA3 0.549 4.509 3.960 -0.000 0.000 0.303 45 G C 0.061 174.587 174.900 -0.624 0.000 1.253 45 G CA -0.549 43.870 45.100 -1.135 0.000 0.974 45 G HN 0.809 nan 8.290 nan 0.000 0.483 46 N N -2.105 116.218 118.700 -0.628 0.000 2.829 46 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 46 N C 0.042 175.429 175.510 -0.205 0.000 1.090 46 N CA 0.486 53.358 53.050 -0.296 0.000 0.781 46 N CB -1.578 36.793 38.487 -0.194 0.000 1.124 46 N HN 0.501 nan 8.380 nan 0.000 0.559 47 L N 0.801 121.890 121.223 -0.224 0.000 2.426 47 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 47 L C 1.262 178.070 176.870 -0.103 0.000 1.169 47 L CA -0.072 54.680 54.840 -0.146 0.000 0.836 47 L CB 0.754 42.733 42.059 -0.133 0.000 1.112 47 L HN 0.340 nan 8.230 nan 0.000 0.465 48 S N 1.684 117.297 115.700 -0.145 0.000 2.584 48 S HA 0.006 4.476 4.470 -0.000 0.000 0.270 48 S C 0.883 175.460 174.600 -0.039 0.000 1.346 48 S CA -0.395 57.717 58.200 -0.147 0.000 1.018 48 S CB 0.496 63.404 63.200 -0.488 0.000 0.899 48 S HN 0.541 nan 8.310 nan 0.000 0.542 49 F N 2.448 122.415 119.950 0.028 0.000 2.161 49 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 49 F C 1.627 177.537 175.800 0.183 0.000 1.089 49 F CA 1.416 59.498 58.000 0.137 0.000 1.282 49 F CB -0.623 38.502 39.000 0.208 0.000 1.010 49 F HN 0.806 nan 8.300 nan 0.000 0.485 50 Y N -1.133 119.140 120.300 -0.046 0.000 2.462 50 Y HA 0.355 4.904 4.550 -0.000 0.000 0.293 50 Y C 0.494 176.336 175.900 -0.097 0.000 1.195 50 Y CA -0.543 57.472 58.100 -0.142 0.000 1.276 50 Y CB -1.549 36.912 38.460 0.002 0.000 1.082 50 Y HN -0.249 nan 8.280 nan 0.000 0.514 51 T N 2.639 117.066 114.554 -0.212 0.000 2.814 51 T HA 0.195 4.545 4.350 -0.000 0.000 0.297 51 T C 0.574 175.218 174.700 -0.094 0.000 0.956 51 T CA -0.075 61.929 62.100 -0.161 0.000 1.123 51 T CB 0.779 69.550 68.868 -0.161 0.000 0.902 51 T HN 0.508 nan 8.240 nan 0.000 0.528 52 T N 0.197 114.722 114.554 -0.048 0.000 2.944 52 T HA 0.378 4.728 4.350 -0.000 0.000 0.284 52 T C 1.261 175.968 174.700 0.012 0.000 1.010 52 T CA -0.993 61.095 62.100 -0.021 0.000 1.025 52 T CB 1.545 70.413 68.868 -0.000 0.000 1.079 52 T HN 0.620 nan 8.240 nan 0.000 0.516 53 E N 0.316 120.536 120.200 0.033 0.000 2.118 53 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 53 E C 1.537 178.256 176.600 0.198 0.000 0.992 53 E CA 1.569 58.026 56.400 0.096 0.000 0.804 53 E CB -0.040 29.727 29.700 0.113 0.000 0.741 53 E HN 0.764 nan 8.360 nan 0.000 0.458 54 E N 0.546 120.824 120.200 0.129 0.000 2.051 54 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 54 E C 2.124 178.809 176.600 0.142 0.000 0.991 54 E CA 1.508 57.981 56.400 0.122 0.000 0.799 54 E CB -0.104 29.622 29.700 0.044 0.000 0.748 54 E HN 0.357 nan 8.360 nan 0.000 0.449 55 Q N -0.200 119.655 119.800 0.092 0.000 2.167 55 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 55 Q C 2.162 178.230 176.000 0.113 0.000 0.970 55 Q CA 0.965 56.815 55.803 0.079 0.000 0.855 55 Q CB -0.071 28.688 28.738 0.035 0.000 0.911 55 Q HN 0.315 nan 8.270 nan 0.000 0.438 56 I N -0.670 119.966 120.570 0.110 0.000 2.252 56 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 56 I C 1.717 177.922 176.117 0.146 0.000 1.102 56 I CA 1.032 62.409 61.300 0.128 0.000 1.385 56 I CB -0.186 37.795 38.000 -0.032 0.000 1.064 56 I HN 0.170 nan 8.210 nan 0.000 0.414 57 Y N 1.177 121.511 120.300 0.057 0.000 2.128 57 Y HA -0.348 4.202 4.550 -0.000 0.000 0.284 57 Y C 2.676 178.628 175.900 0.087 0.000 1.154 57 Y CA 2.223 60.353 58.100 0.051 0.000 1.149 57 Y CB -0.303 38.168 38.460 0.019 0.000 0.976 57 Y HN 0.155 nan 8.280 nan 0.000 0.505 58 E N 0.050 120.394 120.200 0.240 0.000 2.051 58 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 58 E C 2.013 178.683 176.600 0.117 0.000 0.991 58 E CA 1.362 57.853 56.400 0.152 0.000 0.799 58 E CB -0.567 29.193 29.700 0.101 0.000 0.748 58 E HN 0.357 nan 8.360 nan 0.000 0.449 59 L N -0.632 120.658 121.223 0.111 0.000 2.023 59 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 59 L C 1.964 178.821 176.870 -0.021 0.000 1.073 59 L CA 1.731 56.580 54.840 0.015 0.000 0.745 59 L CB -0.740 41.302 42.059 -0.029 0.000 0.900 59 L HN 0.171 nan 8.230 nan 0.000 0.435 60 F N -0.379 119.582 119.950 0.019 0.000 2.451 60 F HA -0.059 4.468 4.527 0.000 0.000 0.299 60 F C 2.500 178.387 175.800 0.146 0.000 1.101 60 F CA 1.129 59.166 58.000 0.062 0.000 1.436 60 F CB -0.677 38.300 39.000 -0.037 0.000 1.074 60 F HN 0.046 nan 8.300 nan 0.000 0.553 61 S N -0.400 115.444 115.700 0.239 0.000 2.507 61 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 61 S C 1.859 176.570 174.600 0.184 0.000 0.988 61 S CA 0.667 59.005 58.200 0.230 0.000 0.944 61 S CB -0.243 63.080 63.200 0.207 0.000 0.762 61 S HN 0.377 nan 8.310 nan 0.000 0.526 62 K N 1.295 121.768 120.400 0.121 0.000 2.283 62 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 62 K C 2.113 178.756 176.600 0.072 0.000 1.048 62 K CA 1.337 57.663 56.287 0.066 0.000 0.948 62 K CB -0.078 32.427 32.500 0.008 0.000 0.742 62 K HN 0.440 nan 8.250 nan 0.000 0.458 63 S N -0.753 115.014 115.700 0.111 0.000 2.535 63 S HA 0.228 4.698 4.470 -0.000 0.000 0.214 63 S C 0.648 175.284 174.600 0.061 0.000 0.980 63 S CA 0.107 58.344 58.200 0.063 0.000 0.907 63 S CB 0.718 63.912 63.200 -0.010 0.000 0.790 63 S HN 0.314 nan 8.310 nan 0.000 0.510 64 G N 0.381 109.303 108.800 0.203 0.000 2.369 64 G HA2 0.178 4.138 3.960 -0.000 0.000 0.293 64 G HA3 0.178 4.138 3.960 -0.000 0.000 0.293 64 G C -2.353 172.788 174.900 0.402 0.000 1.301 64 G CA -0.890 44.355 45.100 0.242 0.000 0.913 64 G HN 0.152 nan 8.290 nan 0.000 0.540 65 D N 0.517 121.143 120.400 0.376 0.000 2.343 65 D HA 0.295 4.935 4.640 -0.000 0.000 0.255 65 D C 0.342 176.888 176.300 0.409 0.000 1.187 65 D CA 0.477 54.711 54.000 0.390 0.000 0.875 65 D CB 1.596 42.614 40.800 0.362 0.000 1.136 65 D HN 0.321 nan 8.370 nan 0.000 0.469 66 I N 2.567 123.242 120.570 0.174 0.000 2.371 66 I HA 0.015 4.185 4.170 -0.000 0.000 0.290 66 I C 1.791 177.802 176.117 -0.176 0.000 1.028 66 I CA -0.254 60.920 61.300 -0.209 0.000 1.345 66 I CB 1.464 39.234 38.000 -0.383 0.000 1.407 66 I HN 0.293 nan 8.210 nan 0.000 0.501 67 K N 5.924 125.963 120.400 -0.602 0.000 2.044 67 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 67 K C 0.490 176.919 176.600 -0.285 0.000 1.049 67 K CA 1.102 56.925 56.287 -0.774 0.000 0.945 67 K CB 0.385 32.217 32.500 -1.113 0.000 0.724 67 K HN 0.526 nan 8.250 nan 0.000 0.440 68 K N 0.221 120.436 120.400 -0.309 0.000 2.557 68 K HA 0.328 4.648 4.320 -0.000 0.000 0.261 68 K C -1.798 174.634 176.600 -0.279 0.000 0.932 68 K CA -0.570 55.600 56.287 -0.194 0.000 0.829 68 K CB 1.453 33.859 32.500 -0.156 0.000 1.358 68 K HN 0.002 nan 8.250 nan 0.000 0.430 69 I N 4.819 125.260 120.570 -0.216 0.000 2.465 69 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 69 I C -0.718 175.352 176.117 -0.078 0.000 1.014 69 I CA -0.914 60.245 61.300 -0.235 0.000 1.093 69 I CB 1.833 39.613 38.000 -0.367 0.000 1.267 69 I HN 0.472 nan 8.210 nan 0.000 0.431 70 I N 6.526 127.082 120.570 -0.025 0.000 2.410 70 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 70 I C -0.307 175.872 176.117 0.103 0.000 1.009 70 I CA -0.627 60.704 61.300 0.052 0.000 1.111 70 I CB 1.427 39.462 38.000 0.059 0.000 1.262 70 I HN 0.352 nan 8.210 nan 0.000 0.443 71 M N 4.505 124.141 119.600 0.060 0.000 2.233 71 M HA 0.483 4.963 4.480 -0.000 0.000 0.350 71 M C 0.773 177.137 176.300 0.107 0.000 1.176 71 M CA 0.228 55.561 55.300 0.054 0.000 1.150 71 M CB 0.208 32.820 32.600 0.020 0.000 1.530 71 M HN 0.855 nan 8.290 nan 0.000 0.459 72 G N 2.214 111.087 108.800 0.120 0.000 2.685 72 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.387 72 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.387 72 G C -0.154 174.885 174.900 0.232 0.000 1.324 72 G CA -0.725 44.468 45.100 0.155 0.000 0.878 72 G HN 0.668 nan 8.290 nan 0.000 0.527 73 L N -0.098 121.253 121.223 0.214 0.000 2.640 73 L HA 0.271 4.611 4.340 -0.000 0.000 0.230 73 L C 0.874 177.966 176.870 0.370 0.000 1.123 73 L CA 0.293 55.301 54.840 0.279 0.000 0.900 73 L CB 0.327 42.416 42.059 0.050 0.000 1.146 73 L HN 0.583 nan 8.230 nan 0.000 0.484 74 D N 0.515 121.051 120.400 0.227 0.000 2.365 74 D HA 0.008 4.648 4.640 -0.000 0.000 0.237 74 D C 1.052 177.356 176.300 0.007 0.000 1.190 74 D CA 0.102 54.165 54.000 0.105 0.000 0.867 74 D CB 1.021 41.854 40.800 0.055 0.000 1.050 74 D HN -0.128 nan 8.370 nan 0.000 0.491 75 K N 3.048 123.347 120.400 -0.167 0.000 2.365 75 K HA 0.014 4.334 4.320 -0.000 0.000 0.199 75 K C 1.196 177.633 176.600 -0.271 0.000 1.045 75 K CA 0.682 56.675 56.287 -0.491 0.000 0.962 75 K CB 0.130 32.175 32.500 -0.760 0.000 0.759 75 K HN 0.580 nan 8.250 nan 0.000 0.469 76 M N 1.513 121.027 119.600 -0.144 0.000 2.581 76 M HA 0.050 4.530 4.480 -0.000 0.000 0.224 76 M C -0.649 175.611 176.300 -0.067 0.000 1.171 76 M CA 0.369 55.611 55.300 -0.097 0.000 0.993 76 M CB -0.122 32.441 32.600 -0.063 0.000 1.685 76 M HN 0.009 nan 8.290 nan 0.000 0.479 82 G N 0.794 109.697 108.800 0.173 0.000 2.162 82 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 82 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 82 G C -0.342 174.471 174.900 -0.145 0.000 0.976 82 G CA 0.853 45.965 45.100 0.019 0.000 0.655 82 G HN 0.761 nan 8.290 nan 0.000 0.533 83 F N -0.031 119.893 119.950 -0.043 0.000 2.556 83 F HA 0.744 5.271 4.527 -0.000 0.000 0.327 83 F C 0.961 176.682 175.800 -0.133 0.000 1.059 83 F CA -0.098 57.840 58.000 -0.103 0.000 0.953 83 F CB 2.087 41.016 39.000 -0.119 0.000 1.227 83 F HN 0.628 nan 8.300 nan 0.000 0.478 84 C N -0.031 119.239 119.300 -0.050 0.000 3.321 84 C HA 0.749 5.209 4.460 -0.000 0.000 0.329 84 C C -1.676 173.112 174.990 -0.336 0.000 1.394 84 C CA -1.443 57.499 59.018 -0.125 0.000 1.291 84 C CB 0.799 28.466 27.740 -0.122 0.000 1.606 84 C HN 0.630 nan 8.230 nan 0.000 0.463 85 F N 1.157 121.021 119.950 -0.143 0.000 2.458 85 F HA 0.694 5.221 4.527 0.000 0.000 0.336 85 F C 0.170 175.766 175.800 -0.339 0.000 1.114 85 F CA -0.688 57.173 58.000 -0.232 0.000 0.987 85 F CB 2.112 40.976 39.000 -0.227 0.000 1.130 85 F HN 0.535 nan 8.300 nan 0.000 0.458 86 V N 2.589 122.346 119.914 -0.261 0.000 2.444 86 V HA 0.344 4.464 4.120 -0.000 0.000 0.294 86 V C -0.532 175.356 176.094 -0.343 0.000 1.022 86 V CA -0.860 61.166 62.300 -0.455 0.000 0.850 86 V CB 1.557 32.924 31.823 -0.760 0.000 0.992 86 V HN 0.764 nan 8.190 nan 0.000 0.426 87 E N 3.806 123.775 120.200 -0.386 0.000 2.158 87 E HA 0.523 4.873 4.350 -0.000 0.000 0.271 87 E C -1.688 174.659 176.600 -0.421 0.000 0.911 87 E CA -0.522 55.714 56.400 -0.274 0.000 0.767 87 E CB 1.370 30.940 29.700 -0.217 0.000 1.120 87 E HN 0.610 nan 8.360 nan 0.000 0.405 88 Y N 2.248 122.474 120.300 -0.123 0.000 2.488 88 Y HA 0.172 4.722 4.550 -0.000 0.000 0.325 88 Y C 0.474 176.297 175.900 -0.129 0.000 1.204 88 Y CA -0.448 57.593 58.100 -0.099 0.000 1.229 88 Y CB 0.765 39.249 38.460 0.039 0.000 1.274 88 Y HN 0.612 nan 8.280 nan 0.000 0.493 89 Y N -0.175 120.257 120.300 0.221 0.000 2.395 89 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 89 Y C 1.161 177.143 175.900 0.136 0.000 1.123 89 Y CA 0.786 58.970 58.100 0.139 0.000 1.227 89 Y CB 0.119 38.645 38.460 0.110 0.000 1.012 89 Y HN 0.408 nan 8.280 nan 0.000 0.552 90 S N -0.920 114.961 115.700 0.301 0.000 2.542 90 S HA 0.458 4.928 4.470 -0.000 0.000 0.293 90 S C 0.611 175.305 174.600 0.156 0.000 1.089 90 S CA -1.006 57.309 58.200 0.191 0.000 0.961 90 S CB 2.508 65.797 63.200 0.149 0.000 1.062 90 S HN 0.126 nan 8.310 nan 0.000 0.483 91 R N 2.564 123.138 120.500 0.123 0.000 2.073 91 R HA 0.040 4.380 4.340 -0.000 0.000 0.234 91 R C 2.304 178.672 176.300 0.114 0.000 1.134 91 R CA 2.439 58.615 56.100 0.126 0.000 0.952 91 R CB -1.397 28.933 30.300 0.050 0.000 0.850 91 R HN 0.895 nan 8.270 nan 0.000 0.433 92 A N 0.723 123.584 122.820 0.067 0.000 1.927 92 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 92 A C 1.707 179.287 177.584 -0.008 0.000 1.185 92 A CA 2.194 54.257 52.037 0.044 0.000 0.639 92 A CB -0.785 18.239 19.000 0.040 0.000 0.820 92 A HN 0.501 nan 8.150 nan 0.000 0.451 93 D N -0.334 120.024 120.400 -0.071 0.000 2.149 93 D HA 0.062 4.702 4.640 -0.000 0.000 0.201 93 D C 2.190 178.091 176.300 -0.666 0.000 0.972 93 D CA 1.346 55.176 54.000 -0.284 0.000 0.835 93 D CB -0.424 40.240 40.800 -0.227 0.000 0.966 93 D HN 0.447 nan 8.370 nan 0.000 0.476 94 A N 1.079 123.605 122.820 -0.489 0.000 1.898 94 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 94 A C 2.031 179.509 177.584 -0.176 0.000 1.181 94 A CA 1.195 53.007 52.037 -0.376 0.000 0.620 94 A CB -0.452 18.655 19.000 0.179 0.000 0.819 94 A HN 0.163 nan 8.150 nan 0.000 0.442 95 E N 0.086 120.358 120.200 0.120 0.000 2.085 95 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 95 E C 1.564 178.121 176.600 -0.071 0.000 0.994 95 E CA 1.219 57.721 56.400 0.170 0.000 0.801 95 E CB -0.238 29.580 29.700 0.197 0.000 0.743 95 E HN 0.510 nan 8.360 nan 0.000 0.453 96 N N 0.387 119.027 118.700 -0.100 0.000 2.309 96 N HA -0.071 4.668 4.740 -0.000 0.000 0.182 96 N C 1.556 176.985 175.510 -0.136 0.000 1.018 96 N CA 0.992 53.986 53.050 -0.094 0.000 0.876 96 N CB -0.097 38.434 38.487 0.073 0.000 0.972 96 N HN 0.135 nan 8.380 nan 0.000 0.434 97 A N 1.030 123.743 122.820 -0.179 0.000 1.897 97 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 97 A C 2.187 179.670 177.584 -0.168 0.000 1.181 97 A CA 0.938 52.906 52.037 -0.115 0.000 0.620 97 A CB -0.273 18.765 19.000 0.063 0.000 0.821 97 A HN 0.081 nan 8.150 nan 0.000 0.443 98 M N -0.429 119.022 119.600 -0.249 0.000 2.149 98 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 98 M C 2.160 178.299 176.300 -0.268 0.000 1.064 98 M CA 1.488 56.624 55.300 -0.275 0.000 1.102 98 M CB -1.058 31.344 32.600 -0.330 0.000 1.369 98 M HN 0.422 nan 8.290 nan 0.000 0.408 99 R N -1.445 118.806 120.500 -0.416 0.000 2.093 99 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 99 R C 1.334 177.214 176.300 -0.699 0.000 1.101 99 R CA 1.226 56.889 56.100 -0.729 0.000 0.979 99 R CB 0.083 29.539 30.300 -1.405 0.000 0.877 99 R HN 0.360 nan 8.270 nan 0.000 0.441 100 Y N -1.831 118.421 120.300 -0.080 0.000 2.423 100 Y HA 0.244 4.794 4.550 -0.000 0.000 0.257 100 Y C 1.668 177.488 175.900 -0.133 0.000 1.087 100 Y CA -0.483 57.562 58.100 -0.091 0.000 1.258 100 Y CB 0.543 38.955 38.460 -0.080 0.000 1.237 100 Y HN -0.108 nan 8.280 nan 0.000 0.517 101 I N -0.322 120.199 120.570 -0.082 0.000 2.810 101 I HA -0.018 4.152 4.170 -0.000 0.000 0.262 101 I C 0.540 176.540 176.117 -0.195 0.000 1.131 101 I CA 0.277 61.437 61.300 -0.235 0.000 1.453 101 I CB -0.837 36.843 38.000 -0.532 0.000 1.161 101 I HN 0.120 nan 8.210 nan 0.000 0.444 102 N N 2.186 120.802 118.700 -0.140 0.000 2.357 102 N HA 0.027 4.767 4.740 -0.000 0.000 0.257 102 N C 1.087 176.553 175.510 -0.073 0.000 1.250 102 N CA 1.507 54.505 53.050 -0.088 0.000 0.862 102 N CB 0.336 38.765 38.487 -0.097 0.000 1.066 102 N HN 0.483 nan 8.380 nan 0.000 0.468 103 G N 1.427 110.192 108.800 -0.060 0.000 2.143 103 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 103 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 103 G C 0.264 175.136 174.900 -0.047 0.000 0.991 103 G CA 0.883 45.954 45.100 -0.048 0.000 0.689 103 G HN 1.040 nan 8.290 nan 0.000 0.522 104 T N -2.950 111.566 114.554 -0.064 0.000 2.841 104 T HA 0.797 5.147 4.350 -0.000 0.000 0.276 104 T C 0.172 174.834 174.700 -0.064 0.000 1.003 104 T CA -0.880 61.183 62.100 -0.061 0.000 0.995 104 T CB 1.780 70.606 68.868 -0.071 0.000 1.260 104 T HN 0.389 nan 8.240 nan 0.000 0.581 105 R N -0.152 120.313 120.500 -0.058 0.000 2.486 105 R HA 0.726 5.066 4.340 -0.000 0.000 0.286 105 R C -1.417 174.850 176.300 -0.056 0.000 0.999 105 R CA -0.924 55.145 56.100 -0.052 0.000 0.993 105 R CB 1.199 31.476 30.300 -0.039 0.000 1.084 105 R HN 0.458 nan 8.270 nan 0.000 0.487 106 L N 2.475 123.664 121.223 -0.056 0.000 2.482 106 L HA 0.217 4.557 4.340 -0.000 0.000 0.269 106 L C -0.817 176.003 176.870 -0.084 0.000 0.967 106 L CA 0.030 54.837 54.840 -0.054 0.000 0.851 106 L CB 1.496 43.536 42.059 -0.032 0.000 1.242 106 L HN 0.712 nan 8.230 nan 0.000 0.404 107 D N 3.299 123.649 120.400 -0.083 0.000 2.772 107 D HA -0.241 4.399 4.640 -0.000 0.000 0.233 107 D C 0.737 176.991 176.300 -0.077 0.000 1.143 107 D CA 1.638 55.568 54.000 -0.117 0.000 0.700 107 D CB -0.689 39.937 40.800 -0.290 0.000 1.076 107 D HN 0.975 nan 8.370 nan 0.000 0.430 108 D N -1.650 118.724 120.400 -0.043 0.000 3.046 108 D HA -0.256 4.384 4.640 -0.000 0.000 0.210 108 D C -0.303 175.978 176.300 -0.031 0.000 1.124 108 D CA 1.491 55.477 54.000 -0.024 0.000 0.986 108 D CB -0.413 40.389 40.800 0.002 0.000 1.118 108 D HN 0.628 nan 8.370 nan 0.000 0.416 109 R N 0.158 120.627 120.500 -0.053 0.000 2.474 109 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 109 R C 0.149 176.416 176.300 -0.055 0.000 0.980 109 R CA -0.955 55.113 56.100 -0.053 0.000 0.934 109 R CB 1.156 31.413 30.300 -0.073 0.000 1.101 109 R HN 0.168 nan 8.270 nan 0.000 0.469 110 I N 5.300 125.840 120.570 -0.049 0.000 2.421 110 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 110 I C 0.919 176.997 176.117 -0.065 0.000 1.089 110 I CA -0.043 61.227 61.300 -0.051 0.000 1.354 110 I CB 0.164 38.139 38.000 -0.041 0.000 1.413 110 I HN 0.454 nan 8.210 nan 0.000 0.513 111 I N 4.797 125.328 120.570 -0.064 0.000 2.797 111 I HA 0.587 4.757 4.170 -0.000 0.000 0.310 111 I C -0.366 175.711 176.117 -0.066 0.000 0.990 111 I CA -0.806 60.451 61.300 -0.071 0.000 1.228 111 I CB 1.082 39.065 38.000 -0.027 0.000 1.406 111 I HN 0.540 nan 8.210 nan 0.000 0.534 112 R N 2.095 122.541 120.500 -0.090 0.000 2.686 112 R HA 0.631 4.971 4.340 -0.000 0.000 0.286 112 R C -0.919 175.350 176.300 -0.051 0.000 0.969 112 R CA -0.708 55.349 56.100 -0.072 0.000 0.898 112 R CB 2.137 32.386 30.300 -0.086 0.000 1.183 112 R HN 0.869 nan 8.270 nan 0.000 0.456 113 T N -1.778 112.756 114.554 -0.033 0.000 2.906 113 T HA 0.634 4.983 4.350 -0.000 0.000 0.295 113 T C -0.985 173.671 174.700 -0.074 0.000 1.061 113 T CA -0.786 61.296 62.100 -0.030 0.000 1.000 113 T CB 2.309 71.180 68.868 0.004 0.000 1.103 113 T HN 0.514 nan 8.240 nan 0.000 0.486 114 D N -0.546 119.817 120.400 -0.062 0.000 2.622 114 D HA 0.366 5.005 4.640 -0.000 0.000 0.255 114 D C -1.504 174.789 176.300 -0.013 0.000 1.246 114 D CA -0.655 53.303 54.000 -0.070 0.000 0.795 114 D CB 1.126 41.964 40.800 0.063 0.000 1.369 114 D HN 0.691 nan 8.370 nan 0.000 0.425 115 W N 1.226 122.618 121.300 0.154 0.000 2.223 115 W HA 0.187 4.847 4.660 -0.000 0.000 0.334 115 W C 0.636 177.290 176.519 0.226 0.000 1.334 115 W CA -0.132 57.300 57.345 0.145 0.000 1.246 115 W CB 0.458 29.975 29.460 0.094 0.000 1.184 115 W HN 0.169 nan 8.180 nan 0.000 0.563 116 D N 3.191 123.828 120.400 0.394 0.000 2.524 116 D HA 0.366 5.006 4.640 -0.000 0.000 0.222 116 D C -0.323 176.120 176.300 0.238 0.000 1.142 116 D CA -0.172 53.970 54.000 0.236 0.000 0.973 116 D CB -0.169 40.545 40.800 -0.142 0.000 1.025 116 D HN 0.300 nan 8.370 nan 0.000 0.519 117 A N 1.763 124.738 122.820 0.258 0.000 2.264 117 A HA 0.721 5.041 4.320 -0.000 0.000 0.304 117 A C 1.086 178.731 177.584 0.101 0.000 1.100 117 A CA -0.205 51.918 52.037 0.145 0.000 0.839 117 A CB 0.662 19.721 19.000 0.099 0.000 1.121 117 A HN 0.473 nan 8.150 nan 0.000 0.496 118 G N 0.000 108.830 108.800 0.051 0.000 0.000 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 118 G CA 0.000 45.121 45.100 0.035 0.000 0.000 118 G HN 0.000 nan 8.290 nan 0.000 0.000