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 3kih_1_A DATA FIRST_RESID 3 DATA SEQUENCE GWSNFKFLFL SPGGELYGVL NDKIYKGTPP THXXDNWLGR AKKIGDGGWN DATA SEQUENCE QFQFLFFDPN GYLYAVSKDK LYKAPPPQSD TDNWIARATE IG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.871 174.900 -0.049 0.000 0.946 3 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 4 W N 2.330 123.720 121.300 0.151 0.000 2.387 4 W HA 0.155 4.815 4.660 0.000 0.000 0.272 4 W C 2.629 179.327 176.519 0.298 0.000 1.224 4 W CA 1.505 59.023 57.345 0.288 0.000 1.210 4 W CB 0.047 29.579 29.460 0.119 0.000 1.125 4 W HN 0.251 nan 8.180 nan 0.000 0.572 5 S N -0.215 115.675 115.700 0.315 0.000 2.515 5 S HA -0.120 4.351 4.470 0.000 0.000 0.231 5 S C 1.138 175.811 174.600 0.122 0.000 0.987 5 S CA 0.945 59.266 58.200 0.202 0.000 0.936 5 S CB -0.463 62.811 63.200 0.123 0.000 0.766 5 S HN 0.444 nan 8.310 nan 0.000 0.528 6 N N 0.289 119.007 118.700 0.029 0.000 2.459 6 N HA 0.054 4.794 4.740 0.000 0.000 0.181 6 N C -0.161 175.279 175.510 -0.116 0.000 1.046 6 N CA 0.267 53.260 53.050 -0.095 0.000 0.904 6 N CB -0.109 38.250 38.487 -0.213 0.000 0.964 6 N HN 0.286 nan 8.380 nan 0.000 0.444 7 F N 1.368 121.355 119.950 0.062 0.000 2.602 7 F HA -0.025 4.502 4.527 -0.000 0.000 0.367 7 F C 1.739 177.573 175.800 0.057 0.000 1.126 7 F CA 0.239 58.301 58.000 0.103 0.000 1.321 7 F CB 0.704 39.797 39.000 0.156 0.000 1.094 7 F HN -0.103 nan 8.300 nan 0.000 0.594 8 K N 1.610 122.157 120.400 0.244 0.000 2.214 8 K HA 0.184 4.504 4.320 0.000 0.000 0.201 8 K C -0.444 176.000 176.600 -0.260 0.000 1.049 8 K CA 0.680 56.941 56.287 -0.043 0.000 0.978 8 K CB 0.287 32.749 32.500 -0.063 0.000 0.842 8 K HN 0.405 nan 8.250 nan 0.000 0.474 9 F N 0.322 120.488 119.950 0.361 0.000 2.563 9 F HA 0.533 5.060 4.527 0.000 0.000 0.316 9 F C -1.076 174.970 175.800 0.410 0.000 1.076 9 F CA -1.133 57.091 58.000 0.373 0.000 0.921 9 F CB 2.088 41.324 39.000 0.394 0.000 1.209 9 F HN -0.206 nan 8.300 nan 0.000 0.462 10 L N 4.687 126.274 121.223 0.606 0.000 2.753 10 L HA 0.577 4.917 4.340 0.000 0.000 0.259 10 L C -1.820 175.244 176.870 0.324 0.000 0.958 10 L CA -0.317 54.661 54.840 0.229 0.000 0.955 10 L CB 0.964 42.958 42.059 -0.108 0.000 1.317 10 L HN 0.496 nan 8.230 nan 0.000 0.436 11 F N 2.858 122.853 119.950 0.076 0.000 2.686 11 F HA 0.776 5.303 4.527 -0.000 0.000 0.311 11 F C -1.934 173.937 175.800 0.118 0.000 1.128 11 F CA -1.325 56.735 58.000 0.100 0.000 0.946 11 F CB 1.214 40.313 39.000 0.164 0.000 1.336 11 F HN 0.168 nan 8.300 nan 0.000 0.457 12 L N 2.435 123.755 121.223 0.161 0.000 2.325 12 L HA 0.660 5.000 4.340 0.000 0.000 0.278 12 L C 0.275 177.153 176.870 0.013 0.000 1.023 12 L CA -0.807 54.050 54.840 0.029 0.000 0.811 12 L CB 2.053 44.118 42.059 0.010 0.000 1.249 12 L HN 0.943 nan 8.230 nan 0.000 0.431 13 S N 1.717 117.283 115.700 -0.223 0.000 2.652 13 S HA 0.434 4.904 4.470 0.000 0.000 0.270 13 S C -2.046 172.367 174.600 -0.311 0.000 1.243 13 S CA -1.136 56.662 58.200 -0.670 0.000 0.999 13 S CB 1.328 63.808 63.200 -1.200 0.000 0.973 13 S HN 0.409 nan 8.310 nan 0.000 0.544 14 P HA 0.149 nan 4.420 nan 0.000 0.225 14 P C 1.379 178.616 177.300 -0.104 0.000 1.156 14 P CA 0.844 63.875 63.100 -0.115 0.000 0.787 14 P CB -0.359 31.311 31.700 -0.051 0.000 0.802 15 G N -0.805 107.905 108.800 -0.149 0.000 2.708 15 G HA2 0.145 4.105 3.960 0.000 0.000 0.210 15 G HA3 0.145 4.105 3.960 0.000 0.000 0.210 15 G C 1.178 176.039 174.900 -0.064 0.000 1.141 15 G CA 0.520 45.566 45.100 -0.090 0.000 0.788 15 G HN 0.403 nan 8.290 nan 0.000 0.531 16 G N -0.755 108.001 108.800 -0.073 0.000 2.175 16 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 16 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 16 G C 0.038 174.925 174.900 -0.022 0.000 0.982 16 G CA 0.140 45.215 45.100 -0.042 0.000 0.641 16 G HN 0.540 nan 8.290 nan 0.000 0.527 17 E N -0.018 120.174 120.200 -0.014 0.000 2.197 17 E HA 0.514 4.864 4.350 0.000 0.000 0.281 17 E C -0.127 176.537 176.600 0.107 0.000 0.995 17 E CA -0.887 55.541 56.400 0.048 0.000 0.808 17 E CB 1.848 31.574 29.700 0.044 0.000 1.093 17 E HN 0.212 nan 8.360 nan 0.000 0.394 18 L N 4.163 125.448 121.223 0.102 0.000 2.380 18 L HA 0.205 4.545 4.340 0.000 0.000 0.273 18 L C -1.448 175.495 176.870 0.122 0.000 1.138 18 L CA 0.122 54.981 54.840 0.032 0.000 0.832 18 L CB 0.066 42.030 42.059 -0.158 0.000 1.124 18 L HN 0.377 nan 8.230 nan 0.000 0.454 19 Y N 2.939 123.041 120.300 -0.330 0.000 2.409 19 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 19 Y C 0.524 176.247 175.900 -0.294 0.000 0.973 19 Y CA -0.721 57.180 58.100 -0.332 0.000 1.064 19 Y CB 2.340 40.313 38.460 -0.812 0.000 1.207 19 Y HN 0.677 nan 8.280 nan 0.000 0.452 20 G N 2.039 110.976 108.800 0.227 0.000 2.723 20 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 20 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 20 G C -1.801 173.505 174.900 0.676 0.000 1.464 20 G CA -0.609 44.678 45.100 0.312 0.000 1.012 20 G HN 0.445 nan 8.290 nan 0.000 0.522 21 V N 3.180 123.510 119.914 0.694 0.000 2.455 21 V HA 0.462 4.583 4.120 0.000 0.000 0.273 21 V C -0.204 176.247 176.094 0.594 0.000 1.045 21 V CA -0.363 62.307 62.300 0.617 0.000 0.976 21 V CB 1.038 33.271 31.823 0.683 0.000 0.993 21 V HN 0.629 nan 8.190 nan 0.000 0.475 22 L N 5.994 127.486 121.223 0.448 0.000 2.438 22 L HA 0.599 4.940 4.340 0.000 0.000 0.270 22 L C 0.181 177.158 176.870 0.178 0.000 0.972 22 L CA -0.105 54.819 54.840 0.139 0.000 0.831 22 L CB 1.664 43.605 42.059 -0.195 0.000 1.273 22 L HN 0.661 nan 8.230 nan 0.000 0.405 23 N N 4.003 122.760 118.700 0.094 0.000 2.699 23 N HA -0.272 4.468 4.740 0.000 0.000 0.256 23 N C 0.310 175.914 175.510 0.157 0.000 0.993 23 N CA 1.338 54.444 53.050 0.094 0.000 0.759 23 N CB -0.767 37.748 38.487 0.047 0.000 0.906 23 N HN 0.941 nan 8.380 nan 0.000 0.541 24 D N -2.348 118.182 120.400 0.216 0.000 2.792 24 D HA -0.177 4.463 4.640 0.000 0.000 0.192 24 D C -0.501 176.014 176.300 0.358 0.000 1.007 24 D CA 1.897 56.056 54.000 0.265 0.000 1.020 24 D CB -0.459 40.443 40.800 0.170 0.000 1.089 24 D HN 0.696 nan 8.370 nan 0.000 0.438 25 K N 0.208 120.780 120.400 0.287 0.000 2.221 25 K HA 0.720 5.040 4.320 0.000 0.000 0.243 25 K C -0.314 176.263 176.600 -0.039 0.000 0.968 25 K CA -0.924 55.446 56.287 0.137 0.000 0.846 25 K CB 2.549 35.028 32.500 -0.036 0.000 1.141 25 K HN 0.162 nan 8.250 nan 0.000 0.434 26 I N 1.374 121.655 120.570 -0.481 0.000 2.530 26 I HA 0.424 4.594 4.170 0.000 0.000 0.297 26 I C -1.587 174.169 176.117 -0.602 0.000 1.011 26 I CA -0.620 60.378 61.300 -0.503 0.000 1.107 26 I CB 0.875 38.241 38.000 -1.056 0.000 1.285 26 I HN 0.514 nan 8.210 nan 0.000 0.436 27 Y N 5.297 125.559 120.300 -0.063 0.000 2.576 27 Y HA 0.613 5.163 4.550 0.000 0.000 0.346 27 Y C -0.733 175.070 175.900 -0.160 0.000 1.018 27 Y CA -0.844 57.200 58.100 -0.093 0.000 1.050 27 Y CB 1.816 40.288 38.460 0.021 0.000 1.280 27 Y HN 0.440 nan 8.280 nan 0.000 0.474 28 K N 0.195 120.494 120.400 -0.169 0.000 2.536 28 K HA 0.960 5.280 4.320 0.000 0.000 0.269 28 K C -1.039 175.423 176.600 -0.231 0.000 0.965 28 K CA -1.000 55.100 56.287 -0.312 0.000 0.860 28 K CB 2.742 34.711 32.500 -0.885 0.000 1.423 28 K HN 0.955 nan 8.250 nan 0.000 0.438 29 G N 0.397 109.178 108.800 -0.031 0.000 2.340 29 G HA2 0.284 4.244 3.960 0.000 0.000 0.298 29 G HA3 0.284 4.244 3.960 0.000 0.000 0.298 29 G C -1.049 173.991 174.900 0.233 0.000 1.498 29 G CA -0.469 44.601 45.100 -0.050 0.000 0.847 29 G HN 0.844 nan 8.290 nan 0.000 0.594 30 T N 0.160 114.802 114.554 0.146 0.000 2.926 30 T HA 0.542 4.892 4.350 0.000 0.000 0.307 30 T C -2.316 172.549 174.700 0.276 0.000 1.059 30 T CA -0.924 61.270 62.100 0.157 0.000 1.122 30 T CB 1.140 70.052 68.868 0.074 0.000 0.972 30 T HN 0.309 nan 8.240 nan 0.000 0.545 31 P HA 0.207 nan 4.420 nan 0.000 0.266 31 P C -2.189 175.160 177.300 0.082 0.000 1.195 31 P CA -1.093 62.027 63.100 0.034 0.000 0.768 31 P CB -0.480 31.177 31.700 -0.072 0.000 0.838 32 P HA 0.105 nan 4.420 nan 0.000 0.274 32 P C 0.129 177.401 177.300 -0.047 0.000 1.231 32 P CA 0.032 63.192 63.100 0.099 0.000 0.790 32 P CB 0.568 32.374 31.700 0.177 0.000 0.951 33 T N -3.866 110.648 114.554 -0.066 0.000 3.041 33 T HA 0.211 4.561 4.350 0.000 0.000 0.276 33 T C 0.511 174.920 174.700 -0.486 0.000 0.948 33 T CA 0.096 62.030 62.100 -0.278 0.000 0.885 33 T CB -0.091 68.574 68.868 -0.339 0.000 1.175 33 T HN 0.435 nan 8.240 nan 0.000 0.529 38 N N 3.939 122.722 118.700 0.139 0.000 2.558 38 N HA 0.145 4.885 4.740 0.000 0.000 0.233 38 N C 0.651 176.250 175.510 0.149 0.000 1.038 38 N CA -0.521 52.608 53.050 0.131 0.000 0.934 38 N CB 0.111 38.627 38.487 0.048 0.000 1.175 38 N HN 0.607 nan 8.380 nan 0.000 0.512 39 W N 5.084 126.433 121.300 0.082 0.000 2.315 39 W HA -0.186 4.475 4.660 0.001 0.000 0.323 39 W C 1.667 178.173 176.519 -0.022 0.000 1.233 39 W CA 1.175 58.570 57.345 0.084 0.000 1.267 39 W CB -0.238 29.389 29.460 0.279 0.000 1.160 39 W HN 0.489 nan 8.180 nan 0.000 0.474 40 L N 0.909 122.174 121.223 0.070 0.000 2.187 40 L HA -0.112 4.228 4.340 0.000 0.000 0.213 40 L C 2.119 178.813 176.870 -0.293 0.000 1.100 40 L CA 2.303 57.015 54.840 -0.214 0.000 0.765 40 L CB -1.713 40.250 42.059 -0.160 0.000 0.904 40 L HN 0.292 nan 8.230 nan 0.000 0.437 41 G N 0.388 109.081 108.800 -0.179 0.000 2.403 41 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 41 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 41 G C 1.425 176.230 174.900 -0.158 0.000 1.154 41 G CA 0.465 45.481 45.100 -0.139 0.000 0.784 41 G HN 0.583 nan 8.290 nan 0.000 0.538 42 R N -0.126 120.252 120.500 -0.202 0.000 2.515 42 R HA 0.652 4.992 4.340 0.000 0.000 0.294 42 R C 0.404 176.510 176.300 -0.324 0.000 1.021 42 R CA 0.099 56.077 56.100 -0.203 0.000 1.081 42 R CB 0.291 30.507 30.300 -0.140 0.000 1.263 42 R HN 0.162 nan 8.270 nan 0.000 0.557 43 A N 1.686 124.235 122.820 -0.452 0.000 2.301 43 A HA 0.313 4.633 4.320 0.000 0.000 0.312 43 A C -0.638 176.778 177.584 -0.279 0.000 1.182 43 A CA -0.750 50.929 52.037 -0.597 0.000 0.826 43 A CB 0.801 19.129 19.000 -1.120 0.000 1.134 43 A HN 0.358 nan 8.150 nan 0.000 0.501 44 K N 2.133 122.388 120.400 -0.242 0.000 2.349 44 K HA 0.141 4.461 4.320 0.000 0.000 0.289 44 K C 0.089 176.620 176.600 -0.116 0.000 1.064 44 K CA -0.106 56.092 56.287 -0.147 0.000 0.947 44 K CB 0.231 32.640 32.500 -0.152 0.000 1.007 44 K HN 0.621 nan 8.250 nan 0.000 0.478 45 K N 5.646 125.999 120.400 -0.079 0.000 2.416 45 K HA 0.047 4.367 4.320 0.000 0.000 0.283 45 K C 0.524 176.975 176.600 -0.248 0.000 1.037 45 K CA -0.014 56.099 56.287 -0.291 0.000 0.995 45 K CB 0.268 32.621 32.500 -0.245 0.000 0.938 45 K HN 0.785 nan 8.250 nan 0.000 0.475 46 I N 0.616 120.997 120.570 -0.315 0.000 4.102 46 I HA 0.443 4.613 4.170 0.000 0.000 0.325 46 I C 0.160 176.199 176.117 -0.130 0.000 1.471 46 I CA -0.672 60.514 61.300 -0.191 0.000 1.133 46 I CB 1.061 38.949 38.000 -0.187 0.000 1.184 46 I HN 0.545 nan 8.210 nan 0.000 0.451 47 G N 0.129 108.827 108.800 -0.170 0.000 2.732 47 G HA2 0.328 4.288 3.960 0.000 0.000 0.296 47 G HA3 0.328 4.288 3.960 0.000 0.000 0.296 47 G C -1.394 173.561 174.900 0.091 0.000 1.448 47 G CA -0.249 44.924 45.100 0.123 0.000 0.911 47 G HN 0.016 nan 8.290 nan 0.000 0.528 48 D N -0.174 120.370 120.400 0.239 0.000 2.563 48 D HA 0.436 5.076 4.640 0.000 0.000 0.237 48 D C 0.746 177.145 176.300 0.166 0.000 1.282 48 D CA 0.919 54.998 54.000 0.130 0.000 0.816 48 D CB 1.227 42.076 40.800 0.081 0.000 1.066 48 D HN 1.105 nan 8.370 nan 0.000 0.501 49 G N -1.472 107.496 108.800 0.281 0.000 2.345 49 G HA2 0.358 4.318 3.960 0.000 0.000 0.310 49 G HA3 0.358 4.318 3.960 0.000 0.000 0.310 49 G C 0.507 175.447 174.900 0.065 0.000 1.476 49 G CA 0.029 45.238 45.100 0.182 0.000 0.978 49 G HN 0.245 nan 8.290 nan 0.000 0.656 50 G N -1.457 107.337 108.800 -0.010 0.000 2.176 50 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 50 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 50 G C 1.008 175.793 174.900 -0.190 0.000 0.979 50 G CA 1.258 46.244 45.100 -0.190 0.000 0.641 50 G HN 1.262 nan 8.290 nan 0.000 0.530 51 W N 0.725 122.140 121.300 0.191 0.000 3.003 51 W HA 0.281 4.941 4.660 -0.000 0.000 0.257 51 W C 2.035 178.792 176.519 0.398 0.000 1.308 51 W CA 0.562 58.129 57.345 0.370 0.000 1.529 51 W CB -0.104 29.534 29.460 0.297 0.000 1.115 51 W HN 0.372 nan 8.180 nan 0.000 0.659 52 N N 0.630 119.550 118.700 0.368 0.000 2.409 52 N HA -0.185 4.555 4.740 0.000 0.000 0.179 52 N C 1.864 177.475 175.510 0.168 0.000 1.032 52 N CA 1.015 54.233 53.050 0.280 0.000 0.898 52 N CB -0.189 38.393 38.487 0.158 0.000 0.971 52 N HN 0.356 nan 8.380 nan 0.000 0.441 53 Q N 0.513 120.290 119.800 -0.038 0.000 2.364 53 Q HA -0.101 4.239 4.340 0.000 0.000 0.209 53 Q C -0.366 175.498 176.000 -0.227 0.000 0.977 53 Q CA 0.739 56.406 55.803 -0.227 0.000 0.885 53 Q CB -0.279 28.183 28.738 -0.459 0.000 0.941 53 Q HN 0.217 nan 8.270 nan 0.000 0.464 54 F N 1.663 121.725 119.950 0.186 0.000 2.412 54 F HA 0.165 4.692 4.527 -0.000 0.000 0.348 54 F C 1.146 177.122 175.800 0.293 0.000 1.102 54 F CA -0.613 57.504 58.000 0.194 0.000 1.196 54 F CB 1.150 40.202 39.000 0.085 0.000 1.144 54 F HN -0.087 nan 8.300 nan 0.000 0.541 55 Q N 1.564 121.557 119.800 0.321 0.000 2.163 55 Q HA 0.174 4.514 4.340 0.000 0.000 0.198 55 Q C -0.673 175.232 176.000 -0.159 0.000 0.954 55 Q CA 1.115 56.936 55.803 0.030 0.000 0.851 55 Q CB 0.141 28.782 28.738 -0.161 0.000 0.928 55 Q HN 0.502 nan 8.270 nan 0.000 0.459 56 F N -1.010 119.149 119.950 0.349 0.000 2.577 56 F HA 0.599 5.126 4.527 -0.000 0.000 0.318 56 F C -0.867 174.765 175.800 -0.279 0.000 1.065 56 F CA -1.248 56.858 58.000 0.177 0.000 0.929 56 F CB 1.577 40.758 39.000 0.301 0.000 1.237 56 F HN -0.248 nan 8.300 nan 0.000 0.468 57 L N 3.627 124.639 121.223 -0.352 0.000 2.580 57 L HA 0.592 4.932 4.340 0.000 0.000 0.266 57 L C -1.478 174.957 176.870 -0.725 0.000 0.955 57 L CA -0.737 53.619 54.840 -0.807 0.000 0.886 57 L CB 1.400 42.603 42.059 -1.426 0.000 1.263 57 L HN 0.515 nan 8.230 nan 0.000 0.406 58 F N 1.853 121.461 119.950 -0.570 0.000 2.641 58 F HA 0.684 5.212 4.527 0.001 0.000 0.308 58 F C -1.445 174.275 175.800 -0.132 0.000 1.105 58 F CA -1.336 56.447 58.000 -0.361 0.000 0.964 58 F CB 0.907 39.800 39.000 -0.179 0.000 1.294 58 F HN 0.128 nan 8.300 nan 0.000 0.442 59 F N 2.200 122.298 119.950 0.246 0.000 2.385 59 F HA 0.378 4.905 4.527 -0.000 0.000 0.336 59 F C 0.522 176.518 175.800 0.326 0.000 1.100 59 F CA -0.050 58.088 58.000 0.230 0.000 1.116 59 F CB 0.942 40.026 39.000 0.140 0.000 1.166 59 F HN 0.687 nan 8.300 nan 0.000 0.511 60 D N 2.614 123.348 120.400 0.557 0.000 2.437 60 D HA 0.296 4.936 4.640 0.000 0.000 0.259 60 D C -2.275 174.227 176.300 0.337 0.000 1.118 60 D CA -2.218 52.041 54.000 0.432 0.000 1.017 60 D CB 0.341 41.437 40.800 0.493 0.000 1.120 60 D HN 0.138 nan 8.370 nan 0.000 0.541 61 P HA 0.016 nan 4.420 nan 0.000 0.229 61 P C 0.287 177.685 177.300 0.163 0.000 1.160 61 P CA 0.850 64.049 63.100 0.165 0.000 0.777 61 P CB -0.084 31.685 31.700 0.115 0.000 0.814 62 N N -0.682 118.153 118.700 0.226 0.000 2.571 62 N HA 0.099 4.840 4.740 0.000 0.000 0.189 62 N C 1.065 176.662 175.510 0.144 0.000 1.154 62 N CA 0.685 53.857 53.050 0.204 0.000 0.907 62 N CB -0.336 38.336 38.487 0.309 0.000 0.977 62 N HN 0.113 nan 8.380 nan 0.000 0.449 63 G N -0.260 108.664 108.800 0.207 0.000 2.132 63 G HA2 -0.292 3.668 3.960 0.000 0.000 0.234 63 G HA3 -0.292 3.668 3.960 0.000 0.000 0.234 63 G C -0.534 174.512 174.900 0.243 0.000 0.989 63 G CA -0.416 44.806 45.100 0.203 0.000 0.676 63 G HN 0.297 nan 8.290 nan 0.000 0.522 64 Y N -0.985 119.471 120.300 0.260 0.000 2.304 64 Y HA 0.598 5.148 4.550 -0.000 0.000 0.328 64 Y C 0.574 176.465 175.900 -0.014 0.000 1.123 64 Y CA -0.850 57.309 58.100 0.099 0.000 1.218 64 Y CB 1.422 39.871 38.460 -0.018 0.000 1.207 64 Y HN 0.218 nan 8.280 nan 0.000 0.495 65 L N 4.880 126.078 121.223 -0.041 0.000 2.275 65 L HA 0.425 4.765 4.340 0.000 0.000 0.288 65 L C -1.630 175.042 176.870 -0.329 0.000 1.046 65 L CA -0.851 53.744 54.840 -0.407 0.000 0.805 65 L CB -0.025 41.691 42.059 -0.572 0.000 1.193 65 L HN 0.439 nan 8.230 nan 0.000 0.426 66 Y N 3.859 123.818 120.300 -0.569 0.000 2.361 66 Y HA 0.773 5.324 4.550 0.000 0.000 0.332 66 Y C 0.265 175.783 175.900 -0.636 0.000 1.101 66 Y CA -0.211 57.479 58.100 -0.684 0.000 1.137 66 Y CB 1.978 39.543 38.460 -1.492 0.000 1.207 66 Y HN 0.765 nan 8.280 nan 0.000 0.463 67 A N 2.081 124.863 122.820 -0.063 0.000 2.517 67 A HA 0.752 5.072 4.320 0.000 0.000 0.297 67 A C -1.987 175.839 177.584 0.404 0.000 1.050 67 A CA -0.627 51.432 52.037 0.036 0.000 0.694 67 A CB 1.072 20.016 19.000 -0.094 0.000 1.277 67 A HN 0.461 nan 8.150 nan 0.000 0.400 68 V N 1.262 121.476 119.914 0.501 0.000 2.540 68 V HA 0.853 4.973 4.120 0.000 0.000 0.302 68 V C 0.058 176.482 176.094 0.551 0.000 1.035 68 V CA -0.290 62.333 62.300 0.539 0.000 0.873 68 V CB 1.792 33.961 31.823 0.577 0.000 0.992 68 V HN 1.061 nan 8.190 nan 0.000 0.428 69 S N 3.440 119.402 115.700 0.437 0.000 2.543 69 S HA 0.463 4.934 4.470 0.000 0.000 0.271 69 S C -0.516 174.192 174.600 0.180 0.000 1.148 69 S CA -0.814 57.503 58.200 0.194 0.000 0.914 69 S CB 1.126 64.288 63.200 -0.065 0.000 1.096 69 S HN 0.748 nan 8.310 nan 0.000 0.471 70 K N 3.138 123.590 120.400 0.088 0.000 3.540 70 K HA -0.190 4.130 4.320 0.000 0.000 0.274 70 K C -0.660 175.994 176.600 0.091 0.000 0.890 70 K CA 0.924 57.254 56.287 0.072 0.000 0.701 70 K CB -1.387 31.139 32.500 0.043 0.000 1.523 70 K HN 0.803 nan 8.250 nan 0.000 0.450 71 D N -1.090 119.374 120.400 0.107 0.000 2.983 71 D HA -0.177 4.463 4.640 0.000 0.000 0.225 71 D C -0.395 175.949 176.300 0.074 0.000 1.174 71 D CA 1.577 55.633 54.000 0.093 0.000 0.831 71 D CB -0.428 40.408 40.800 0.061 0.000 1.104 71 D HN 0.546 nan 8.370 nan 0.000 0.421 72 K N -0.297 120.164 120.400 0.102 0.000 2.371 72 K HA 0.597 4.917 4.320 0.000 0.000 0.251 72 K C -0.681 175.922 176.600 0.004 0.000 0.934 72 K CA -0.974 55.305 56.287 -0.014 0.000 0.798 72 K CB 2.461 34.900 32.500 -0.101 0.000 1.204 72 K HN -0.079 nan 8.250 nan 0.000 0.427 73 L N 3.198 124.331 121.223 -0.150 0.000 2.307 73 L HA 0.484 4.824 4.340 0.000 0.000 0.284 73 L C -1.716 175.013 176.870 -0.234 0.000 1.023 73 L CA -0.158 54.668 54.840 -0.023 0.000 0.810 73 L CB 0.540 42.630 42.059 0.052 0.000 1.231 73 L HN 0.513 nan 8.230 nan 0.000 0.423 74 Y N 3.790 124.144 120.300 0.090 0.000 2.524 74 Y HA 0.661 5.210 4.550 -0.000 0.000 0.344 74 Y C -0.257 175.584 175.900 -0.098 0.000 1.012 74 Y CA -0.757 57.342 58.100 -0.002 0.000 1.068 74 Y CB 1.996 40.483 38.460 0.045 0.000 1.249 74 Y HN 0.489 nan 8.280 nan 0.000 0.468 75 K N 1.724 122.081 120.400 -0.071 0.000 2.535 75 K HA 0.890 5.210 4.320 0.000 0.000 0.251 75 K C -1.842 174.680 176.600 -0.131 0.000 0.942 75 K CA -0.490 55.627 56.287 -0.285 0.000 0.798 75 K CB 1.864 34.030 32.500 -0.558 0.000 1.267 75 K HN 0.876 nan 8.250 nan 0.000 0.434 76 A N 3.723 126.579 122.820 0.061 0.000 2.522 76 A HA 0.484 4.804 4.320 0.000 0.000 0.291 76 A C -3.109 174.631 177.584 0.261 0.000 1.039 76 A CA -1.069 51.049 52.037 0.136 0.000 0.643 76 A CB 1.100 19.983 19.000 -0.195 0.000 1.310 76 A HN 0.451 nan 8.150 nan 0.000 0.436 77 P HA 0.277 nan 4.420 nan 0.000 0.268 77 P C -2.379 175.167 177.300 0.409 0.000 1.205 77 P CA -0.476 62.712 63.100 0.147 0.000 0.771 77 P CB -0.108 31.616 31.700 0.040 0.000 0.858 78 P HA -0.003 nan 4.420 nan 0.000 0.269 78 P C -2.380 175.123 177.300 0.338 0.000 1.211 78 P CA -0.949 62.306 63.100 0.258 0.000 0.781 78 P CB -1.069 30.847 31.700 0.359 0.000 0.877 79 P HA -0.019 nan 4.420 nan 0.000 0.263 79 P C 0.676 178.098 177.300 0.203 0.000 1.195 79 P CA 0.419 63.698 63.100 0.298 0.000 0.762 79 P CB 0.467 32.250 31.700 0.138 0.000 0.799 80 Q N 1.450 121.376 119.800 0.210 0.000 2.137 80 Q HA 0.025 4.365 4.340 0.000 0.000 0.198 80 Q C 1.064 177.107 176.000 0.071 0.000 0.960 80 Q CA 1.225 57.105 55.803 0.129 0.000 0.847 80 Q CB -0.036 28.773 28.738 0.117 0.000 0.915 80 Q HN 0.726 nan 8.270 nan 0.000 0.448 81 S N -0.568 115.180 115.700 0.079 0.000 2.611 81 S HA 0.147 4.617 4.470 0.000 0.000 0.268 81 S C -0.290 174.346 174.600 0.060 0.000 1.156 81 S CA -0.203 58.019 58.200 0.037 0.000 0.817 81 S CB 0.924 64.144 63.200 0.033 0.000 1.122 81 S HN 0.055 nan 8.310 nan 0.000 0.466 82 D N 0.521 120.937 120.400 0.027 0.000 2.384 82 D HA -0.068 4.572 4.640 0.000 0.000 0.222 82 D C 1.517 177.863 176.300 0.077 0.000 0.976 82 D CA 1.604 55.634 54.000 0.050 0.000 0.915 82 D CB -0.633 40.171 40.800 0.007 0.000 0.896 82 D HN 0.717 nan 8.370 nan 0.000 0.523 83 T N -3.953 110.642 114.554 0.068 0.000 3.100 83 T HA -0.031 4.320 4.350 0.000 0.000 0.253 83 T C 0.459 175.213 174.700 0.090 0.000 1.118 83 T CA -0.171 61.969 62.100 0.067 0.000 1.058 83 T CB -0.228 68.667 68.868 0.046 0.000 0.953 83 T HN -0.007 nan 8.240 nan 0.000 0.515 84 D N 2.542 123.019 120.400 0.128 0.000 2.339 84 D HA 0.137 4.777 4.640 0.000 0.000 0.241 84 D C -0.255 176.174 176.300 0.215 0.000 1.183 84 D CA -0.470 53.629 54.000 0.164 0.000 0.859 84 D CB 0.232 41.152 40.800 0.200 0.000 1.067 84 D HN 0.075 nan 8.370 nan 0.000 0.484 85 N N 4.557 123.343 118.700 0.145 0.000 3.050 85 N HA -0.006 4.734 4.740 0.000 0.000 0.289 85 N C 0.725 176.315 175.510 0.133 0.000 1.209 85 N CA -0.333 52.788 53.050 0.118 0.000 1.154 85 N CB -0.488 38.027 38.487 0.046 0.000 1.444 85 N HN 0.591 nan 8.380 nan 0.000 0.529 86 W N 3.111 124.438 121.300 0.045 0.000 2.298 86 W HA -0.272 4.388 4.660 0.001 0.000 0.328 86 W C 1.886 178.367 176.519 -0.064 0.000 1.259 86 W CA 1.395 58.766 57.345 0.044 0.000 1.251 86 W CB -0.474 29.100 29.460 0.191 0.000 1.161 86 W HN 0.469 nan 8.180 nan 0.000 0.466 87 I N 1.141 121.776 120.570 0.108 0.000 2.315 87 I HA -0.296 3.874 4.170 0.000 0.000 0.251 87 I C 2.368 178.346 176.117 -0.232 0.000 1.125 87 I CA 2.186 63.384 61.300 -0.170 0.000 1.392 87 I CB -0.986 36.911 38.000 -0.173 0.000 1.065 87 I HN 0.111 nan 8.210 nan 0.000 0.424 88 A N 0.758 123.498 122.820 -0.133 0.000 1.978 88 A HA -0.219 4.101 4.320 0.000 0.000 0.220 88 A C 2.176 179.690 177.584 -0.116 0.000 1.170 88 A CA 2.090 54.069 52.037 -0.097 0.000 0.636 88 A CB -0.542 18.426 19.000 -0.055 0.000 0.810 88 A HN 0.636 nan 8.150 nan 0.000 0.448 89 R N -1.311 119.076 120.500 -0.188 0.000 2.404 89 R HA 0.583 4.923 4.340 0.000 0.000 0.237 89 R C 0.668 176.786 176.300 -0.303 0.000 0.907 89 R CA 0.546 56.529 56.100 -0.195 0.000 1.063 89 R CB -0.762 29.450 30.300 -0.147 0.000 1.134 89 R HN 0.233 nan 8.270 nan 0.000 0.529 90 A N 1.218 123.727 122.820 -0.518 0.000 2.445 90 A HA 0.378 4.698 4.320 0.000 0.000 0.242 90 A C -0.228 177.252 177.584 -0.172 0.000 1.075 90 A CA -0.063 51.609 52.037 -0.608 0.000 0.777 90 A CB 0.148 18.399 19.000 -1.248 0.000 1.013 90 A HN 0.350 nan 8.150 nan 0.000 0.493 91 T N 2.515 116.986 114.554 -0.138 0.000 2.737 91 T HA 0.192 4.542 4.350 0.000 0.000 0.296 91 T C 0.154 174.803 174.700 -0.085 0.000 0.922 91 T CA -0.141 61.912 62.100 -0.078 0.000 1.079 91 T CB 0.383 69.194 68.868 -0.095 0.000 0.892 91 T HN 0.668 nan 8.240 nan 0.000 0.514 92 E N 2.981 123.102 120.200 -0.131 0.000 2.328 92 E HA 0.092 4.442 4.350 0.000 0.000 0.265 92 E C 0.814 177.287 176.600 -0.210 0.000 1.057 92 E CA -0.078 56.123 56.400 -0.331 0.000 0.916 92 E CB 0.300 29.816 29.700 -0.308 0.000 0.993 92 E HN 0.745 nan 8.360 nan 0.000 0.446 93 I N 1.566 122.013 120.570 -0.206 0.000 4.154 93 I HA 0.337 4.507 4.170 0.000 0.000 0.334 93 I C 1.020 177.083 176.117 -0.091 0.000 1.371 93 I CA -0.602 60.630 61.300 -0.114 0.000 1.110 93 I CB 0.326 38.285 38.000 -0.069 0.000 1.085 93 I HN 0.408 nan 8.210 nan 0.000 0.398 94 G N 0.000 108.721 108.800 -0.131 0.000 5.446 94 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 94 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925