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 1ymm_1_D DATA FIRST_RESID 9 DATA SEQUENCE QALSIQEGEN ATMNcSYKTS INNLQWYRQN SGRGLVHLIL IRSNEREKHS DATA SEQUENCE GRLRVTLDTS KKSSSLLITA SRAADTASYF cATDTTSGTY KYIFGT 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.001 176.000 0.002 0.000 1.003 9 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 9 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 10 A N 0.849 123.667 122.820 -0.004 0.000 2.556 10 A HA 0.719 5.039 4.320 -0.000 0.000 0.294 10 A C -1.220 176.355 177.584 -0.015 0.000 1.091 10 A CA -0.691 51.343 52.037 -0.006 0.000 0.704 10 A CB 1.020 20.017 19.000 -0.005 0.000 1.300 10 A HN 0.076 nan 8.150 nan 0.000 0.406 11 L N 1.913 123.126 121.223 -0.017 0.000 2.422 11 L HA 0.285 4.625 4.340 -0.000 0.000 0.256 11 L C 0.451 177.308 176.870 -0.021 0.000 1.202 11 L CA 0.397 55.221 54.840 -0.026 0.000 1.119 11 L CB 0.144 42.185 42.059 -0.030 0.000 1.383 11 L HN 0.489 nan 8.230 nan 0.000 0.411 12 S N 3.857 119.545 115.700 -0.020 0.000 2.437 12 S HA 0.587 5.057 4.470 -0.000 0.000 0.304 12 S C -0.098 174.491 174.600 -0.019 0.000 1.167 12 S CA -0.039 58.151 58.200 -0.016 0.000 1.106 12 S CB -0.420 62.771 63.200 -0.014 0.000 1.099 12 S HN 0.332 nan 8.310 nan 0.000 0.524 13 I N 1.978 122.538 120.570 -0.017 0.000 2.639 13 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 13 I C -0.135 175.973 176.117 -0.015 0.000 1.762 13 I CA -0.299 60.990 61.300 -0.018 0.000 0.993 13 I CB 1.461 39.447 38.000 -0.023 0.000 1.518 13 I HN 0.186 nan 8.210 nan 0.000 0.517 14 Q N 2.738 122.530 119.800 -0.013 0.000 2.189 14 Q HA 0.188 4.528 4.340 -0.000 0.000 0.223 14 Q C 0.461 176.453 176.000 -0.013 0.000 0.828 14 Q CA 0.440 56.236 55.803 -0.012 0.000 0.967 14 Q CB 1.517 30.250 28.738 -0.009 0.000 1.139 14 Q HN 0.916 nan 8.270 nan 0.000 0.497 15 E N -0.568 119.624 120.200 -0.015 0.000 3.844 15 E HA 0.310 4.660 4.350 -0.000 0.000 0.201 15 E C 0.595 177.183 176.600 -0.020 0.000 1.278 15 E CA 0.328 56.718 56.400 -0.016 0.000 1.565 15 E CB -0.069 29.623 29.700 -0.013 0.000 1.543 15 E HN 0.028 nan 8.360 nan 0.000 0.584 16 G N -0.264 108.524 108.800 -0.020 0.000 2.571 16 G HA2 0.643 4.603 3.960 -0.000 0.000 0.304 16 G HA3 0.643 4.603 3.960 -0.000 0.000 0.304 16 G C -1.377 173.507 174.900 -0.027 0.000 1.314 16 G CA -0.239 44.846 45.100 -0.024 0.000 0.975 16 G HN 0.180 nan 8.290 nan 0.000 0.485 17 E N -0.258 119.922 120.200 -0.033 0.000 2.395 17 E HA 0.011 4.361 4.350 -0.000 0.000 0.273 17 E C -1.673 174.899 176.600 -0.047 0.000 1.206 17 E CA -0.620 55.759 56.400 -0.036 0.000 0.899 17 E CB 0.642 30.321 29.700 -0.035 0.000 1.405 17 E HN 0.753 nan 8.360 nan 0.000 0.418 18 N N 0.656 119.324 118.700 -0.053 0.000 2.446 18 N HA 0.640 5.380 4.740 -0.000 0.000 0.265 18 N C -0.426 175.030 175.510 -0.090 0.000 0.975 18 N CA -0.630 52.379 53.050 -0.068 0.000 0.928 18 N CB 1.831 40.282 38.487 -0.061 0.000 1.160 18 N HN 0.461 nan 8.380 nan 0.000 0.495 19 A N 2.122 124.872 122.820 -0.117 0.000 2.450 19 A HA 0.289 4.609 4.320 -0.000 0.000 0.255 19 A C 0.557 178.031 177.584 -0.183 0.000 1.096 19 A CA -0.118 51.822 52.037 -0.161 0.000 0.778 19 A CB 0.202 19.083 19.000 -0.198 0.000 1.031 19 A HN 0.757 nan 8.150 nan 0.000 0.494 20 T N 2.220 116.658 114.554 -0.192 0.000 3.209 20 T HA 0.553 4.903 4.350 -0.000 0.000 0.366 20 T C -0.569 174.000 174.700 -0.219 0.000 1.293 20 T CA -0.383 61.615 62.100 -0.170 0.000 1.417 20 T CB -0.653 68.156 68.868 -0.099 0.000 1.013 20 T HN 0.509 nan 8.240 nan 0.000 0.572 21 M N 5.110 124.500 119.600 -0.350 0.000 2.044 21 M HA 0.386 4.865 4.480 -0.000 0.000 0.333 21 M C -0.145 176.110 176.300 -0.075 0.000 1.004 21 M CA -0.844 54.164 55.300 -0.486 0.000 0.954 21 M CB 1.325 32.971 32.600 -1.590 0.000 1.468 21 M HN 0.571 nan 8.290 nan 0.000 0.414 22 N N 2.756 121.525 118.700 0.115 0.000 2.469 22 N HA 0.155 4.895 4.740 -0.000 0.000 0.239 22 N C -1.163 174.560 175.510 0.356 0.000 1.053 22 N CA -0.347 52.825 53.050 0.203 0.000 0.937 22 N CB 1.238 39.792 38.487 0.113 0.000 1.163 22 N HN 0.547 nan 8.380 nan 0.000 0.509 23 c N 3.127 122.014 118.600 0.479 0.000 2.295 23 c HA 0.593 5.162 4.570 -0.000 0.000 0.331 23 c C 0.846 175.028 174.090 0.153 0.000 1.280 23 c CA -0.269 56.290 56.329 0.383 0.000 1.746 23 c CB -0.466 42.283 42.510 0.399 0.000 2.328 23 c HN 0.870 nan 8.230 nan 0.000 0.521 24 S N 4.619 120.359 115.700 0.066 0.000 2.767 24 S HA 0.934 5.404 4.470 -0.000 0.000 0.300 24 S C -1.072 173.527 174.600 -0.001 0.000 1.123 24 S CA -0.471 57.680 58.200 -0.082 0.000 0.992 24 S CB 1.560 64.725 63.200 -0.058 0.000 1.138 24 S HN 1.162 nan 8.310 nan 0.000 0.550 25 Y N -2.458 117.856 120.300 0.023 0.000 2.624 25 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 25 Y C 0.236 176.138 175.900 0.004 0.000 1.155 25 Y CA -1.342 56.759 58.100 0.001 0.000 1.046 25 Y CB 0.874 39.323 38.460 -0.018 0.000 1.316 25 Y HN 0.767 nan 8.280 nan 0.000 0.457 26 K N 0.759 121.321 120.400 0.270 0.000 2.107 26 K HA 0.113 4.433 4.320 -0.000 0.000 0.211 26 K C 0.251 176.946 176.600 0.160 0.000 1.024 26 K CA 1.090 57.478 56.287 0.169 0.000 0.953 26 K CB -0.325 32.224 32.500 0.081 0.000 0.831 26 K HN 0.958 nan 8.250 nan 0.000 0.454 27 T N 0.311 114.904 114.554 0.065 0.000 2.903 27 T HA 0.014 4.364 4.350 -0.000 0.000 0.314 27 T C 0.351 175.024 174.700 -0.044 0.000 1.078 27 T CA -0.443 61.656 62.100 -0.001 0.000 1.114 27 T CB 1.125 69.960 68.868 -0.054 0.000 0.987 27 T HN 0.260 nan 8.240 nan 0.000 0.548 28 S N 1.389 117.066 115.700 -0.038 0.000 2.546 28 S HA 0.173 4.643 4.470 -0.000 0.000 0.290 28 S C 0.148 174.628 174.600 -0.200 0.000 1.290 28 S CA -0.762 57.402 58.200 -0.061 0.000 1.069 28 S CB -0.701 62.482 63.200 -0.028 0.000 0.846 28 S HN 0.518 nan 8.310 nan 0.000 0.495 29 I N 4.599 124.976 120.570 -0.322 0.000 2.970 29 I HA 0.400 4.570 4.170 -0.000 0.000 0.310 29 I C 1.375 177.385 176.117 -0.178 0.000 1.010 29 I CA 0.233 61.306 61.300 -0.378 0.000 1.228 29 I CB 1.071 38.688 38.000 -0.639 0.000 1.433 29 I HN 0.929 nan 8.210 nan 0.000 0.573 30 N N 0.410 119.021 118.700 -0.148 0.000 3.013 30 N HA 0.245 4.985 4.740 -0.000 0.000 0.250 30 N C -0.271 175.215 175.510 -0.041 0.000 0.997 30 N CA -0.283 52.721 53.050 -0.077 0.000 1.052 30 N CB 0.502 38.941 38.487 -0.080 0.000 1.663 30 N HN 0.530 nan 8.380 nan 0.000 0.641 31 N N 1.083 119.766 118.700 -0.028 0.000 2.361 31 N HA 0.337 5.077 4.740 -0.000 0.000 0.302 31 N C -1.864 173.657 175.510 0.019 0.000 1.074 31 N CA -0.461 52.611 53.050 0.036 0.000 0.850 31 N CB 2.260 40.822 38.487 0.125 0.000 1.228 31 N HN -0.004 nan 8.380 nan 0.000 0.491 32 L N 2.573 123.801 121.223 0.009 0.000 2.356 32 L HA 0.445 4.785 4.340 -0.000 0.000 0.277 32 L C -1.010 175.794 176.870 -0.110 0.000 0.996 32 L CA -0.417 54.394 54.840 -0.047 0.000 0.822 32 L CB 1.357 43.439 42.059 0.039 0.000 1.256 32 L HN 0.620 nan 8.230 nan 0.000 0.413 33 Q N 3.027 122.649 119.800 -0.296 0.000 2.342 33 Q HA 0.435 4.775 4.340 -0.000 0.000 0.267 33 Q C -1.748 173.904 176.000 -0.580 0.000 1.038 33 Q CA 0.072 55.621 55.803 -0.424 0.000 0.832 33 Q CB 2.058 30.395 28.738 -0.668 0.000 1.323 33 Q HN 0.523 nan 8.270 nan 0.000 0.448 34 W N 3.243 124.358 121.300 -0.308 0.000 2.417 34 W HA 0.470 5.130 4.660 -0.000 0.000 0.315 34 W C -1.089 175.331 176.519 -0.165 0.000 1.045 34 W CA -0.302 56.969 57.345 -0.123 0.000 1.221 34 W CB 1.047 30.510 29.460 0.004 0.000 1.309 34 W HN 0.506 nan 8.180 nan 0.000 0.453 35 Y N 3.405 123.995 120.300 0.483 0.000 2.373 35 Y HA 0.370 4.920 4.550 0.000 0.000 0.327 35 Y C 0.226 176.313 175.900 0.311 0.000 1.036 35 Y CA -1.592 56.753 58.100 0.408 0.000 1.265 35 Y CB 1.099 39.817 38.460 0.430 0.000 1.108 35 Y HN 0.333 nan 8.280 nan 0.000 0.471 36 R N 2.338 123.054 120.500 0.361 0.000 2.607 36 R HA 0.676 5.016 4.340 -0.000 0.000 0.261 36 R C -0.671 175.620 176.300 -0.015 0.000 1.051 36 R CA -0.439 55.729 56.100 0.113 0.000 1.110 36 R CB 1.205 31.626 30.300 0.202 0.000 1.158 36 R HN 0.645 nan 8.270 nan 0.000 0.543 37 Q N 1.449 121.167 119.800 -0.138 0.000 2.575 37 Q HA 0.221 4.561 4.340 -0.000 0.000 0.290 37 Q C -1.529 174.441 176.000 -0.051 0.000 0.963 37 Q CA -0.816 54.940 55.803 -0.080 0.000 0.783 37 Q CB 1.374 30.056 28.738 -0.093 0.000 1.467 37 Q HN 0.856 nan 8.270 nan 0.000 0.402 38 N N 0.516 119.207 118.700 -0.016 0.000 2.849 38 N HA 0.375 5.115 4.740 -0.000 0.000 0.307 38 N C -0.293 175.214 175.510 -0.006 0.000 1.370 38 N CA -0.105 52.941 53.050 -0.007 0.000 0.790 38 N CB -0.428 38.061 38.487 0.003 0.000 1.117 38 N HN 0.652 nan 8.380 nan 0.000 0.495 39 S N -2.476 113.224 115.700 -0.001 0.000 2.473 39 S HA 0.585 5.055 4.470 -0.000 0.000 0.307 39 S C 0.585 175.183 174.600 -0.003 0.000 1.094 39 S CA -0.173 58.026 58.200 -0.000 0.000 1.070 39 S CB 0.951 64.151 63.200 0.000 0.000 1.019 39 S HN 1.027 nan 8.310 nan 0.000 0.480 40 G N 2.405 111.202 108.800 -0.006 0.000 2.314 40 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.292 40 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.292 40 G C -0.143 174.747 174.900 -0.016 0.000 1.059 40 G CA 0.161 45.253 45.100 -0.014 0.000 0.982 40 G HN 1.104 nan 8.290 nan 0.000 0.505 41 R N -0.710 119.780 120.500 -0.017 0.000 2.500 41 R HA 0.773 5.113 4.340 -0.000 0.000 0.277 41 R C 1.367 177.638 176.300 -0.049 0.000 1.026 41 R CA -0.519 55.570 56.100 -0.019 0.000 1.058 41 R CB 0.438 30.738 30.300 -0.001 0.000 1.078 41 R HN 0.352 nan 8.270 nan 0.000 0.509 42 G N 0.641 109.414 108.800 -0.045 0.000 2.471 42 G HA2 0.223 4.183 3.960 -0.000 0.000 0.211 42 G HA3 0.223 4.183 3.960 -0.000 0.000 0.211 42 G C -0.011 174.809 174.900 -0.133 0.000 1.194 42 G CA 0.549 45.605 45.100 -0.074 0.000 0.816 42 G HN 0.292 nan 8.290 nan 0.000 0.545 43 L N -2.280 118.905 121.223 -0.063 0.000 2.736 43 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 43 L C -0.910 176.046 176.870 0.144 0.000 0.901 43 L CA -0.356 54.450 54.840 -0.056 0.000 1.094 43 L CB 0.924 42.912 42.059 -0.118 0.000 1.628 43 L HN 0.292 nan 8.230 nan 0.000 0.345 44 V N -1.813 118.313 119.914 0.354 0.000 5.120 44 V HA 0.149 4.269 4.120 -0.000 0.000 0.571 44 V C -0.050 176.346 176.094 0.503 0.000 1.713 44 V CA -0.515 61.992 62.300 0.345 0.000 2.909 44 V CB -0.232 31.783 31.823 0.321 0.000 0.484 44 V HN 0.863 nan 8.190 nan 0.000 0.536 45 H N 2.206 121.494 119.070 0.363 0.000 3.681 45 H HA 0.323 4.879 4.556 -0.000 0.000 0.242 45 H C 0.896 176.303 175.328 0.133 0.000 1.428 45 H CA -0.125 56.097 56.048 0.290 0.000 1.560 45 H CB 0.326 30.256 29.762 0.280 0.000 1.762 45 H HN 0.584 nan 8.280 nan 0.000 0.592 46 L N 4.014 125.391 121.223 0.256 0.000 1.882 46 L HA -0.103 4.237 4.340 -0.000 0.000 0.222 46 L C 0.213 177.084 176.870 0.001 0.000 1.095 46 L CA 1.031 55.940 54.840 0.115 0.000 0.794 46 L CB -0.204 41.940 42.059 0.141 0.000 0.886 46 L HN 0.477 nan 8.230 nan 0.000 0.429 47 I N -1.575 119.031 120.570 0.060 0.000 3.191 47 I HA 0.331 4.501 4.170 -0.000 0.000 0.313 47 I C -1.177 175.001 176.117 0.102 0.000 1.193 47 I CA -0.893 60.400 61.300 -0.012 0.000 0.968 47 I CB 1.463 39.405 38.000 -0.096 0.000 1.262 47 I HN -0.083 nan 8.210 nan 0.000 0.456 48 L N 1.663 122.922 121.223 0.061 0.000 2.313 48 L HA 0.740 5.080 4.340 -0.000 0.000 0.283 48 L C -0.796 176.120 176.870 0.077 0.000 1.013 48 L CA -0.514 54.378 54.840 0.088 0.000 0.816 48 L CB 1.111 43.223 42.059 0.088 0.000 1.236 48 L HN 0.681 nan 8.230 nan 0.000 0.419 49 I N 4.903 125.539 120.570 0.109 0.000 2.354 49 I HA 0.497 4.666 4.170 -0.000 0.000 0.286 49 I C 0.062 176.228 176.117 0.082 0.000 1.007 49 I CA -0.389 60.973 61.300 0.103 0.000 1.167 49 I CB 0.789 38.886 38.000 0.162 0.000 1.320 49 I HN 0.862 nan 8.210 nan 0.000 0.458 50 R N 4.242 124.779 120.500 0.061 0.000 2.474 50 R HA 0.581 4.921 4.340 -0.000 0.000 0.295 50 R C -0.337 175.991 176.300 0.047 0.000 0.980 50 R CA -0.667 55.460 56.100 0.046 0.000 0.934 50 R CB 0.835 31.158 30.300 0.039 0.000 1.101 50 R HN 0.553 nan 8.270 nan 0.000 0.469 51 S N 2.302 118.024 115.700 0.038 0.000 4.080 51 S HA -0.142 4.328 4.470 -0.000 0.000 0.487 51 S C -0.364 174.261 174.600 0.042 0.000 0.925 51 S CA 0.759 58.984 58.200 0.042 0.000 1.594 51 S CB -1.164 62.050 63.200 0.024 0.000 0.960 51 S HN 0.821 nan 8.310 nan 0.000 0.565 52 N N 0.525 119.256 118.700 0.053 0.000 3.386 52 N HA 0.062 4.802 4.740 -0.000 0.000 0.292 52 N C -2.082 173.463 175.510 0.059 0.000 1.315 52 N CA -0.780 52.299 53.050 0.049 0.000 0.787 52 N CB 0.665 39.179 38.487 0.045 0.000 1.682 52 N HN 0.597 nan 8.380 nan 0.000 0.371 53 E N 0.812 121.042 120.200 0.051 0.000 2.410 53 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 53 E C -1.069 175.558 176.600 0.046 0.000 0.937 53 E CA -0.719 55.713 56.400 0.053 0.000 0.793 53 E CB 1.842 31.571 29.700 0.049 0.000 1.314 53 E HN 0.476 nan 8.360 nan 0.000 0.447 54 R N 0.646 121.171 120.500 0.042 0.000 2.288 54 R HA -0.151 4.189 4.340 -0.000 0.000 0.345 54 R C -1.479 174.844 176.300 0.039 0.000 1.094 54 R CA 0.897 57.019 56.100 0.036 0.000 0.897 54 R CB -1.608 28.714 30.300 0.037 0.000 2.636 54 R HN 0.850 nan 8.270 nan 0.000 0.491 55 E N 1.030 121.233 120.200 0.005 0.000 2.454 55 E HA 0.480 4.830 4.350 -0.000 0.000 0.315 55 E C -1.392 175.088 176.600 -0.199 0.000 0.907 55 E CA -1.190 55.171 56.400 -0.065 0.000 0.797 55 E CB 1.106 30.767 29.700 -0.066 0.000 1.396 55 E HN 0.396 nan 8.360 nan 0.000 0.389 56 K N 1.297 121.547 120.400 -0.249 0.000 2.707 56 K HA 0.538 4.858 4.320 -0.000 0.000 0.283 56 K C -1.065 175.547 176.600 0.020 0.000 1.105 56 K CA -0.594 55.569 56.287 -0.208 0.000 1.018 56 K CB 0.185 32.623 32.500 -0.103 0.000 1.315 56 K HN 0.453 nan 8.250 nan 0.000 0.495 57 H N 0.579 119.624 119.070 -0.040 0.000 2.754 57 H HA 0.546 5.102 4.556 -0.000 0.000 0.352 57 H C -0.015 175.289 175.328 -0.040 0.000 1.213 57 H CA -0.795 55.232 56.048 -0.036 0.000 1.244 57 H CB 1.745 31.491 29.762 -0.026 0.000 1.843 57 H HN 0.839 nan 8.280 nan 0.000 0.587 58 S N -1.539 114.231 115.700 0.116 0.000 3.698 58 S HA -0.143 4.327 4.470 -0.000 0.000 0.338 58 S C 0.932 175.537 174.600 0.009 0.000 1.089 58 S CA 1.484 59.710 58.200 0.043 0.000 0.991 58 S CB -2.393 60.829 63.200 0.037 0.000 0.909 58 S HN 2.010 nan 8.310 nan 0.000 0.485 59 G N 2.079 110.883 108.800 0.007 0.000 2.512 59 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.254 59 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.254 59 G C -0.165 174.715 174.900 -0.032 0.000 1.199 59 G CA 0.859 45.951 45.100 -0.013 0.000 0.941 59 G HN 2.131 nan 8.290 nan 0.000 0.569 60 R N -0.018 120.456 120.500 -0.042 0.000 4.190 60 R HA 0.314 4.654 4.340 -0.000 0.000 0.233 60 R C -0.072 176.177 176.300 -0.085 0.000 0.471 60 R CA 1.073 57.133 56.100 -0.066 0.000 0.966 60 R CB -0.583 29.682 30.300 -0.058 0.000 0.942 60 R HN 1.076 nan 8.270 nan 0.000 0.304 61 L N 2.665 123.817 121.223 -0.117 0.000 4.057 61 L HA 0.223 4.563 4.340 -0.000 0.000 0.264 61 L C -1.072 175.683 176.870 -0.190 0.000 1.024 61 L CA -0.271 54.472 54.840 -0.161 0.000 1.268 61 L CB 1.684 43.683 42.059 -0.100 0.000 2.019 61 L HN 0.891 nan 8.230 nan 0.000 0.637 62 R N 3.144 123.481 120.500 -0.272 0.000 2.549 62 R HA 0.563 4.903 4.340 -0.000 0.000 0.291 62 R C -1.762 174.401 176.300 -0.228 0.000 1.164 62 R CA -0.455 55.532 56.100 -0.189 0.000 0.973 62 R CB 2.002 32.227 30.300 -0.125 0.000 1.210 62 R HN 0.268 nan 8.270 nan 0.000 0.422 63 V N 3.511 123.322 119.914 -0.172 0.000 2.385 63 V HA 0.310 4.430 4.120 -0.000 0.000 0.269 63 V C 0.217 176.308 176.094 -0.006 0.000 1.043 63 V CA -0.280 61.953 62.300 -0.112 0.000 0.906 63 V CB 1.355 33.152 31.823 -0.043 0.000 0.995 63 V HN 0.733 nan 8.190 nan 0.000 0.467 64 T N 7.044 121.620 114.554 0.036 0.000 2.912 64 T HA 0.397 4.747 4.350 -0.000 0.000 0.326 64 T C -0.795 173.978 174.700 0.120 0.000 1.080 64 T CA -0.431 61.705 62.100 0.059 0.000 1.000 64 T CB 0.348 69.231 68.868 0.024 0.000 1.008 64 T HN 0.413 nan 8.240 nan 0.000 0.473 65 L N 5.949 127.250 121.223 0.131 0.000 2.289 65 L HA 0.613 4.952 4.340 -0.000 0.000 0.285 65 L C -0.735 176.202 176.870 0.111 0.000 1.049 65 L CA 0.001 54.936 54.840 0.158 0.000 0.804 65 L CB 1.190 43.355 42.059 0.177 0.000 1.195 65 L HN 0.778 nan 8.230 nan 0.000 0.428 66 D N 2.439 122.899 120.400 0.100 0.000 2.363 66 D HA 0.078 4.718 4.640 -0.000 0.000 0.258 66 D C 0.563 176.905 176.300 0.071 0.000 1.259 66 D CA -0.370 53.670 54.000 0.068 0.000 0.921 66 D CB 0.798 41.621 40.800 0.038 0.000 1.201 66 D HN 0.446 nan 8.370 nan 0.000 0.524 67 T N 0.144 114.765 114.554 0.112 0.000 2.721 67 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 67 T C 1.912 176.662 174.700 0.084 0.000 1.038 67 T CA 1.870 64.054 62.100 0.140 0.000 1.145 67 T CB -0.015 68.926 68.868 0.121 0.000 0.858 67 T HN 0.451 nan 8.240 nan 0.000 0.459 68 S N 0.816 116.548 115.700 0.053 0.000 2.368 68 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 68 S C 1.788 176.399 174.600 0.019 0.000 1.044 68 S CA 1.783 60.003 58.200 0.034 0.000 1.062 68 S CB -0.193 63.022 63.200 0.025 0.000 0.931 68 S HN 0.367 nan 8.310 nan 0.000 0.440 69 K N 1.439 121.839 120.400 -0.000 0.000 2.397 69 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 69 K C -0.286 176.262 176.600 -0.087 0.000 1.022 69 K CA -0.028 56.243 56.287 -0.027 0.000 1.141 69 K CB -0.022 32.464 32.500 -0.024 0.000 0.857 69 K HN 0.412 nan 8.250 nan 0.000 0.514 70 K N 0.248 120.585 120.400 -0.104 0.000 3.689 70 K HA -0.183 4.137 4.320 -0.000 0.000 0.276 70 K C -1.320 174.863 176.600 -0.696 0.000 0.932 70 K CA 0.882 56.959 56.287 -0.350 0.000 0.758 70 K CB -2.958 29.455 32.500 -0.145 0.000 1.500 70 K HN 0.106 nan 8.250 nan 0.000 0.448 71 S N -0.449 114.932 115.700 -0.531 0.000 2.565 71 S HA 0.463 4.933 4.470 -0.000 0.000 0.274 71 S C -1.157 173.397 174.600 -0.076 0.000 1.144 71 S CA -0.152 57.841 58.200 -0.344 0.000 0.849 71 S CB 2.157 65.267 63.200 -0.149 0.000 1.103 71 S HN 0.595 nan 8.310 nan 0.000 0.455 72 S N 0.621 116.374 115.700 0.088 0.000 2.721 72 S HA 0.946 5.416 4.470 -0.000 0.000 0.296 72 S C -1.139 173.636 174.600 0.292 0.000 1.093 72 S CA -0.336 58.034 58.200 0.283 0.000 0.959 72 S CB 1.364 64.886 63.200 0.538 0.000 1.301 72 S HN 0.735 nan 8.310 nan 0.000 0.550 73 S N 1.078 116.966 115.700 0.313 0.000 2.581 73 S HA 0.314 4.784 4.470 -0.000 0.000 0.306 73 S C -1.812 172.659 174.600 -0.216 0.000 1.080 73 S CA -0.712 57.534 58.200 0.077 0.000 0.925 73 S CB 1.030 64.241 63.200 0.019 0.000 1.128 73 S HN 0.751 nan 8.310 nan 0.000 0.451 74 L N 3.865 124.769 121.223 -0.532 0.000 2.298 74 L HA 0.701 5.041 4.340 -0.000 0.000 0.284 74 L C -1.638 174.959 176.870 -0.455 0.000 1.013 74 L CA -0.507 53.890 54.840 -0.738 0.000 0.824 74 L CB 0.475 41.741 42.059 -1.322 0.000 1.221 74 L HN 0.422 nan 8.230 nan 0.000 0.418 75 L N 5.658 126.693 121.223 -0.314 0.000 2.334 75 L HA 0.551 4.891 4.340 -0.000 0.000 0.276 75 L C 0.070 176.830 176.870 -0.183 0.000 1.014 75 L CA -0.573 54.137 54.840 -0.217 0.000 0.815 75 L CB 2.000 43.969 42.059 -0.149 0.000 1.268 75 L HN 0.659 nan 8.230 nan 0.000 0.428 76 I N 1.767 122.246 120.570 -0.152 0.000 2.354 76 I HA 0.091 4.261 4.170 -0.000 0.000 0.286 76 I C 1.399 177.467 176.117 -0.082 0.000 1.007 76 I CA -0.076 61.155 61.300 -0.114 0.000 1.167 76 I CB 2.054 39.989 38.000 -0.109 0.000 1.320 76 I HN 0.722 nan 8.210 nan 0.000 0.458 77 T N 4.802 119.316 114.554 -0.066 0.000 3.051 77 T HA 0.066 4.416 4.350 -0.000 0.000 0.269 77 T C 0.527 175.203 174.700 -0.041 0.000 1.127 77 T CA 0.949 63.020 62.100 -0.049 0.000 1.107 77 T CB -0.075 68.770 68.868 -0.039 0.000 0.898 77 T HN 0.672 nan 8.240 nan 0.000 0.517 78 A N 0.373 123.167 122.820 -0.043 0.000 2.667 78 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 78 A C 0.323 177.886 177.584 -0.035 0.000 1.123 78 A CA -0.713 51.304 52.037 -0.034 0.000 0.832 78 A CB 0.974 19.958 19.000 -0.027 0.000 1.396 78 A HN 0.271 nan 8.150 nan 0.000 0.401 79 S N 1.197 116.875 115.700 -0.037 0.000 2.680 79 S HA 0.572 5.042 4.470 -0.000 0.000 0.249 79 S C 0.732 175.317 174.600 -0.025 0.000 1.358 79 S CA 0.027 58.207 58.200 -0.034 0.000 0.963 79 S CB 0.292 63.472 63.200 -0.033 0.000 0.984 79 S HN 0.819 nan 8.310 nan 0.000 0.584 80 R N -2.381 118.107 120.500 -0.020 0.000 2.975 80 R HA 0.370 4.710 4.340 -0.000 0.000 0.273 80 R C 0.369 176.663 176.300 -0.011 0.000 0.971 80 R CA -0.186 55.906 56.100 -0.014 0.000 0.836 80 R CB -0.002 30.291 30.300 -0.011 0.000 1.460 80 R HN 0.523 nan 8.270 nan 0.000 0.459 81 A N 0.342 123.158 122.820 -0.007 0.000 1.935 81 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 81 A C 1.805 179.387 177.584 -0.003 0.000 1.178 81 A CA 1.662 53.696 52.037 -0.005 0.000 0.640 81 A CB -0.426 18.573 19.000 -0.003 0.000 0.825 81 A HN 0.632 nan 8.150 nan 0.000 0.447 82 A N 0.923 123.742 122.820 -0.001 0.000 1.968 82 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 82 A C 1.728 179.314 177.584 0.003 0.000 1.169 82 A CA 1.638 53.676 52.037 0.003 0.000 0.638 82 A CB -0.446 18.557 19.000 0.006 0.000 0.812 82 A HN 0.627 nan 8.150 nan 0.000 0.446 83 D N 0.690 121.087 120.400 -0.004 0.000 2.363 83 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 83 D C 0.467 176.761 176.300 -0.010 0.000 1.020 83 D CA 1.017 55.012 54.000 -0.008 0.000 0.892 83 D CB -0.804 39.983 40.800 -0.021 0.000 0.900 83 D HN 0.386 nan 8.370 nan 0.000 0.531 84 T N -1.799 112.752 114.554 -0.006 0.000 2.897 84 T HA 0.657 5.007 4.350 -0.000 0.000 0.294 84 T C 0.165 174.867 174.700 0.003 0.000 1.004 84 T CA -0.271 61.827 62.100 -0.004 0.000 1.106 84 T CB 2.007 70.873 68.868 -0.003 0.000 0.949 84 T HN 0.366 nan 8.240 nan 0.000 0.520 85 A N 1.358 124.185 122.820 0.010 0.000 2.552 85 A HA 0.720 5.040 4.320 -0.000 0.000 0.308 85 A C -0.513 177.072 177.584 0.002 0.000 1.114 85 A CA -0.689 51.349 52.037 0.002 0.000 0.610 85 A CB 0.483 19.483 19.000 -0.000 0.000 1.402 85 A HN 0.981 nan 8.150 nan 0.000 0.563 86 S N 0.372 116.034 115.700 -0.064 0.000 2.488 86 S HA 0.591 5.061 4.470 -0.000 0.000 0.310 86 S C -0.899 173.422 174.600 -0.465 0.000 1.093 86 S CA -0.374 57.733 58.200 -0.155 0.000 1.129 86 S CB -0.577 62.523 63.200 -0.166 0.000 0.989 86 S HN 1.466 nan 8.310 nan 0.000 0.479 87 Y N 4.660 124.731 120.300 -0.381 0.000 2.387 87 Y HA 0.863 5.413 4.550 -0.000 0.000 0.330 87 Y C -1.091 174.623 175.900 -0.311 0.000 1.133 87 Y CA -1.807 56.057 58.100 -0.393 0.000 1.152 87 Y CB 0.582 39.034 38.460 -0.014 0.000 1.215 87 Y HN 0.443 nan 8.280 nan 0.000 0.466 88 F N 1.152 120.864 119.950 -0.397 0.000 2.719 88 F HA 0.617 5.144 4.527 -0.000 0.000 0.309 88 F C -1.159 174.566 175.800 -0.125 0.000 1.138 88 F CA -2.307 55.463 58.000 -0.384 0.000 0.943 88 F CB -0.030 38.806 39.000 -0.273 0.000 1.304 88 F HN 0.879 nan 8.300 nan 0.000 0.445 89 c N 0.784 119.344 118.600 -0.067 0.000 2.454 89 c HA 1.032 5.602 4.570 -0.000 0.000 0.336 89 c C -0.090 173.939 174.090 -0.102 0.000 1.189 89 c CA -0.198 55.883 56.329 -0.413 0.000 1.877 89 c CB 0.739 42.538 42.510 -1.184 0.000 2.348 89 c HN 1.405 nan 8.230 nan 0.000 0.508 90 A N 1.868 124.523 122.820 -0.276 0.000 2.355 90 A HA 0.980 5.300 4.320 -0.000 0.000 0.324 90 A C -0.044 177.357 177.584 -0.304 0.000 1.117 90 A CA -0.025 51.704 52.037 -0.513 0.000 0.785 90 A CB 1.288 19.546 19.000 -1.238 0.000 1.254 90 A HN 1.775 nan 8.150 nan 0.000 0.453 91 T N -0.706 113.777 114.554 -0.119 0.000 2.916 91 T HA 0.625 4.975 4.350 -0.000 0.000 0.305 91 T C -1.550 173.171 174.700 0.035 0.000 1.119 91 T CA -0.730 61.367 62.100 -0.005 0.000 1.008 91 T CB 1.701 70.433 68.868 -0.227 0.000 1.129 91 T HN 0.704 nan 8.240 nan 0.000 0.480 92 D N 0.976 121.316 120.400 -0.100 0.000 2.233 92 D HA 0.335 4.975 4.640 -0.000 0.000 0.240 92 D C 0.010 176.149 176.300 -0.269 0.000 1.074 92 D CA -0.360 53.390 54.000 -0.416 0.000 0.838 92 D CB 1.497 41.847 40.800 -0.750 0.000 1.124 92 D HN 0.558 nan 8.370 nan 0.000 0.475 93 T N 1.208 115.621 114.554 -0.236 0.000 2.919 93 T HA 0.295 4.644 4.350 -0.000 0.000 0.302 93 T C 0.428 175.028 174.700 -0.166 0.000 1.031 93 T CA -0.260 61.728 62.100 -0.187 0.000 1.127 93 T CB 0.322 69.103 68.868 -0.145 0.000 0.952 93 T HN 0.594 nan 8.240 nan 0.000 0.540 94 T N 2.242 116.714 114.554 -0.136 0.000 2.899 94 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 94 T C 0.655 175.296 174.700 -0.099 0.000 1.033 94 T CA 0.041 62.076 62.100 -0.109 0.000 1.084 94 T CB 0.220 69.039 68.868 -0.082 0.000 0.979 94 T HN 0.874 nan 8.240 nan 0.000 0.532 95 S N 1.047 116.691 115.700 -0.094 0.000 3.581 95 S HA -0.103 4.366 4.470 -0.000 0.000 0.354 95 S C 0.656 175.190 174.600 -0.110 0.000 1.059 95 S CA 0.720 58.866 58.200 -0.090 0.000 1.060 95 S CB -1.857 61.303 63.200 -0.067 0.000 0.908 95 S HN 1.381 nan 8.310 nan 0.000 0.475 96 G N 0.456 109.171 108.800 -0.142 0.000 3.252 96 G HA2 0.756 4.716 3.960 -0.000 0.000 0.181 96 G HA3 0.756 4.716 3.960 -0.000 0.000 0.181 96 G C 0.055 174.814 174.900 -0.234 0.000 1.187 96 G CA 0.216 45.220 45.100 -0.161 0.000 0.886 96 G HN 0.689 nan 8.290 nan 0.000 0.615 97 T N -2.677 111.726 114.554 -0.252 0.000 2.891 97 T HA 0.354 4.704 4.350 -0.000 0.000 0.294 97 T C 0.608 175.084 174.700 -0.373 0.000 1.065 97 T CA -0.092 61.782 62.100 -0.376 0.000 0.936 97 T CB 0.603 69.320 68.868 -0.252 0.000 1.415 97 T HN 0.310 nan 8.240 nan 0.000 0.572 98 Y N 0.242 120.443 120.300 -0.165 0.000 2.461 98 Y HA 0.281 4.831 4.550 -0.000 0.000 0.277 98 Y C 1.268 176.962 175.900 -0.343 0.000 1.182 98 Y CA -0.846 57.107 58.100 -0.246 0.000 1.276 98 Y CB -0.623 37.740 38.460 -0.162 0.000 1.087 98 Y HN 0.570 nan 8.280 nan 0.000 0.519 99 K N 0.244 120.564 120.400 -0.134 0.000 2.436 99 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 99 K C -1.508 174.936 176.600 -0.260 0.000 0.999 99 K CA 0.057 56.265 56.287 -0.132 0.000 0.980 99 K CB 0.300 32.752 32.500 -0.079 0.000 0.919 99 K HN 0.072 nan 8.250 nan 0.000 0.484 100 Y N 3.213 123.439 120.300 -0.124 0.000 2.335 100 Y HA 0.334 4.884 4.550 -0.000 0.000 0.338 100 Y C -0.041 175.682 175.900 -0.295 0.000 0.977 100 Y CA -1.207 56.748 58.100 -0.242 0.000 1.114 100 Y CB 1.496 39.764 38.460 -0.321 0.000 1.182 100 Y HN 0.539 nan 8.280 nan 0.000 0.463 101 I N 1.353 121.855 120.570 -0.113 0.000 2.411 101 I HA 0.500 4.670 4.170 -0.000 0.000 0.284 101 I C -1.019 175.009 176.117 -0.150 0.000 1.012 101 I CA -0.757 60.478 61.300 -0.108 0.000 1.119 101 I CB 0.629 38.607 38.000 -0.038 0.000 1.261 101 I HN 0.250 nan 8.210 nan 0.000 0.448 102 F N 4.072 123.971 119.950 -0.085 0.000 2.587 102 F HA 0.378 4.905 4.527 -0.000 0.000 0.327 102 F C 1.661 177.394 175.800 -0.113 0.000 1.232 102 F CA 1.095 59.002 58.000 -0.154 0.000 1.353 102 F CB 0.428 39.212 39.000 -0.360 0.000 1.156 102 F HN 0.677 nan 8.300 nan 0.000 0.599 103 G N -0.503 108.363 108.800 0.110 0.000 2.529 103 G HA2 0.509 4.469 3.960 -0.000 0.000 0.220 103 G HA3 0.509 4.469 3.960 -0.000 0.000 0.220 103 G C -0.363 174.579 174.900 0.069 0.000 1.976 103 G CA 0.558 45.704 45.100 0.077 0.000 0.789 103 G HN 0.743 nan 8.290 nan 0.000 0.695 104 T N 0.000 114.604 114.554 0.083 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.144 62.100 0.073 0.000 1.349 104 T CB 0.000 68.914 68.868 0.077 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658