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 3dwa_1_E DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGX FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSXKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.692 176.600 0.153 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.465 29.700 -0.393 0.000 0.812 2 W N 2.916 124.274 121.300 0.096 0.000 3.372 2 W HA 0.487 5.147 4.660 0.000 0.000 0.315 2 W C 0.455 177.125 176.519 0.252 0.000 1.223 2 W CA -0.110 57.325 57.345 0.149 0.000 1.202 2 W CB 1.467 30.951 29.460 0.041 0.000 1.367 2 W HN 0.535 nan 8.180 nan 0.000 0.531 3 T N 2.730 117.226 114.554 -0.097 0.000 2.680 3 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 3 T C 1.415 175.521 174.700 -0.989 0.000 1.033 3 T CA 2.502 64.251 62.100 -0.584 0.000 1.152 3 T CB -0.475 68.007 68.868 -0.643 0.000 0.859 3 T HN 0.667 nan 8.240 nan 0.000 0.452 4 G N 1.377 108.936 108.800 -2.068 0.000 3.233 4 G HA2 0.110 4.069 3.960 -0.001 0.000 0.227 4 G HA3 0.110 4.069 3.960 -0.001 0.000 0.227 4 G C -0.140 174.219 174.900 -0.901 0.000 1.175 4 G CA -0.369 43.585 45.100 -1.910 0.000 0.781 4 G HN 0.341 nan 8.290 nan 0.000 0.542 5 D N 0.807 120.994 120.400 -0.355 0.000 2.378 5 D HA 0.252 4.891 4.640 -0.001 0.000 0.238 5 D C 0.736 176.991 176.300 -0.076 0.000 1.180 5 D CA 0.215 54.207 54.000 -0.013 0.000 0.895 5 D CB 1.188 42.038 40.800 0.083 0.000 1.192 5 D HN 0.099 nan 8.370 nan 0.000 0.438 6 A N 2.940 125.751 122.820 -0.015 0.000 3.026 6 A HA 0.230 4.550 4.320 -0.001 0.000 0.272 6 A C 0.346 177.900 177.584 -0.050 0.000 1.782 6 A CA 0.046 52.061 52.037 -0.037 0.000 1.451 6 A CB -0.445 18.552 19.000 -0.005 0.000 1.081 6 A HN 0.373 nan 8.150 nan 0.000 0.611 7 R N 0.445 120.891 120.500 -0.090 0.000 2.764 7 R HA 0.311 4.651 4.340 -0.001 0.000 0.270 7 R C -1.525 174.668 176.300 -0.179 0.000 1.014 7 R CA -1.171 54.869 56.100 -0.100 0.000 0.904 7 R CB 1.084 31.344 30.300 -0.067 0.000 1.236 7 R HN 0.385 nan 8.270 nan 0.000 0.466 8 D N 0.488 120.775 120.400 -0.187 0.000 2.493 8 D HA 0.306 4.946 4.640 -0.001 0.000 0.240 8 D C 0.191 176.161 176.300 -0.550 0.000 1.142 8 D CA 1.157 54.973 54.000 -0.306 0.000 0.872 8 D CB 1.194 41.888 40.800 -0.176 0.000 1.173 8 D HN 0.650 nan 8.370 nan 0.000 0.467 12 S N 0.462 116.226 115.700 0.107 0.000 2.578 12 S HA 0.669 5.138 4.470 -0.001 0.000 0.301 12 S C 0.465 175.076 174.600 0.018 0.000 1.091 12 S CA -0.212 57.993 58.200 0.009 0.000 1.032 12 S CB 1.703 64.889 63.200 -0.023 0.000 1.064 12 S HN 1.555 nan 8.310 nan 0.000 0.508 13 G N 0.556 109.347 108.800 -0.015 0.000 2.221 13 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.265 13 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.265 13 G C -0.152 174.734 174.900 -0.024 0.000 1.041 13 G CA 0.006 45.093 45.100 -0.022 0.000 0.807 13 G HN 0.674 nan 8.290 nan 0.000 0.502 14 V N 0.358 120.259 119.914 -0.021 0.000 2.432 14 V HA 0.484 4.604 4.120 -0.001 0.000 0.275 14 V C 0.843 176.926 176.094 -0.018 0.000 1.043 14 V CA -0.760 61.531 62.300 -0.015 0.000 0.925 14 V CB 1.823 33.653 31.823 0.013 0.000 0.985 14 V HN 0.226 nan 8.190 nan 0.000 0.466 15 V N 6.647 126.555 119.914 -0.010 0.000 2.432 15 V HA 0.347 4.467 4.120 -0.001 0.000 0.275 15 V C 0.244 176.373 176.094 0.058 0.000 1.043 15 V CA -0.348 61.957 62.300 0.007 0.000 0.925 15 V CB 1.387 33.204 31.823 -0.009 0.000 0.985 15 V HN 0.646 nan 8.190 nan 0.000 0.466 16 I N 5.372 126.014 120.570 0.120 0.000 2.421 16 I HA 0.120 4.290 4.170 -0.001 0.000 0.291 16 I C 1.412 177.704 176.117 0.292 0.000 1.089 16 I CA 0.286 61.717 61.300 0.219 0.000 1.354 16 I CB 1.161 39.358 38.000 0.328 0.000 1.413 16 I HN 0.862 nan 8.210 nan 0.000 0.513 17 T N 1.684 116.391 114.554 0.254 0.000 2.971 17 T HA 0.232 4.582 4.350 -0.001 0.000 0.252 17 T C 0.654 175.577 174.700 0.371 0.000 1.022 17 T CA -0.142 62.120 62.100 0.270 0.000 0.980 17 T CB 0.480 69.426 68.868 0.129 0.000 1.044 17 T HN 0.380 nan 8.240 nan 0.000 0.501 18 Q N 0.034 119.996 119.800 0.270 0.000 2.397 18 Q HA 0.673 5.013 4.340 -0.001 0.000 0.275 18 Q C -2.008 174.069 176.000 0.128 0.000 1.090 18 Q CA -0.776 55.133 55.803 0.177 0.000 0.809 18 Q CB 2.917 31.717 28.738 0.103 0.000 1.362 18 Q HN 0.434 nan 8.270 nan 0.000 0.431 19 F N 0.966 120.863 119.950 -0.089 0.000 2.588 19 F HA 0.381 4.908 4.527 0.000 0.000 0.314 19 F C -1.119 174.712 175.800 0.051 0.000 1.134 19 F CA -0.573 57.376 58.000 -0.085 0.000 0.961 19 F CB 1.694 40.444 39.000 -0.416 0.000 1.239 19 F HN 0.672 nan 8.300 nan 0.000 0.448 20 H N 2.268 121.460 119.070 0.203 0.000 2.806 20 H HA 0.596 5.152 4.556 -0.000 0.000 0.367 20 H C -1.585 173.879 175.328 0.227 0.000 1.136 20 H CA -0.297 55.864 56.048 0.188 0.000 1.178 20 H CB 2.346 32.160 29.762 0.087 0.000 1.718 20 H HN 0.552 nan 8.280 nan 0.000 0.540 21 T N 3.076 117.307 114.554 -0.537 0.000 2.916 21 T HA 0.682 5.032 4.350 -0.001 0.000 0.298 21 T C -0.378 173.792 174.700 -0.882 0.000 1.031 21 T CA 0.220 61.995 62.100 -0.542 0.000 0.993 21 T CB 0.979 69.838 68.868 -0.016 0.000 1.045 21 T HN 0.957 nan 8.240 nan 0.000 0.454 22 G N 2.033 110.171 108.800 -1.103 0.000 2.793 22 G HA2 0.622 4.582 3.960 -0.001 0.000 0.248 22 G HA3 0.622 4.582 3.960 -0.001 0.000 0.248 22 G C -1.693 172.893 174.900 -0.524 0.000 1.198 22 G CA -0.411 44.299 45.100 -0.650 0.000 0.865 22 G HN 0.740 nan 8.290 nan 0.000 0.534 23 Q N -0.612 119.170 119.800 -0.030 0.000 2.320 23 Q HA 0.647 4.986 4.340 -0.001 0.000 0.272 23 Q C -2.165 174.008 176.000 0.289 0.000 1.023 23 Q CA -0.683 55.197 55.803 0.127 0.000 0.855 23 Q CB 2.737 31.486 28.738 0.019 0.000 1.367 23 Q HN 0.670 nan 8.270 nan 0.000 0.406 24 I N 2.647 123.346 120.570 0.215 0.000 2.619 24 I HA 0.307 4.476 4.170 -0.001 0.000 0.292 24 I C -1.030 175.053 176.117 -0.057 0.000 1.100 24 I CA -0.113 61.218 61.300 0.051 0.000 1.043 24 I CB 1.884 39.862 38.000 -0.038 0.000 1.239 24 I HN 0.893 nan 8.210 nan 0.000 0.420 25 D N 4.776 125.122 120.400 -0.090 0.000 2.686 25 D HA -0.283 4.356 4.640 -0.001 0.000 0.235 25 D C 0.463 176.721 176.300 -0.069 0.000 1.160 25 D CA 1.741 55.682 54.000 -0.097 0.000 0.645 25 D CB -0.820 39.901 40.800 -0.132 0.000 1.039 25 D HN 0.863 nan 8.370 nan 0.000 0.423 26 N N -1.492 117.179 118.700 -0.050 0.000 2.800 26 N HA -0.258 4.481 4.740 -0.001 0.000 0.250 26 N C -1.242 174.229 175.510 -0.064 0.000 1.078 26 N CA 1.736 54.757 53.050 -0.048 0.000 0.804 26 N CB -0.338 38.123 38.487 -0.044 0.000 1.135 26 N HN 0.555 nan 8.380 nan 0.000 0.565 27 K N 0.370 120.729 120.400 -0.070 0.000 2.426 27 K HA 0.437 4.757 4.320 -0.001 0.000 0.254 27 K C -2.552 173.989 176.600 -0.099 0.000 0.936 27 K CA -1.835 54.385 56.287 -0.113 0.000 0.801 27 K CB 2.064 34.493 32.500 -0.119 0.000 1.139 27 K HN -0.003 nan 8.250 nan 0.000 0.424 28 P HA -0.017 nan 4.420 nan 0.000 0.269 28 P C -1.346 175.846 177.300 -0.180 0.000 1.209 28 P CA 0.043 63.018 63.100 -0.209 0.000 0.776 28 P CB 0.266 31.787 31.700 -0.298 0.000 0.876 29 Y N 0.591 120.901 120.300 0.016 0.000 2.625 29 Y HA 0.775 5.325 4.550 -0.000 0.000 0.338 29 Y C -1.253 174.883 175.900 0.394 0.000 1.123 29 Y CA -1.732 56.483 58.100 0.192 0.000 1.046 29 Y CB 1.194 39.630 38.460 -0.040 0.000 1.299 29 Y HN 0.418 nan 8.280 nan 0.000 0.464 30 F N -0.535 119.647 119.950 0.387 0.000 2.603 30 F HA 0.908 5.435 4.527 -0.000 0.000 0.317 30 F C -1.585 174.333 175.800 0.197 0.000 1.066 30 F CA -1.534 56.554 58.000 0.145 0.000 0.941 30 F CB 1.504 40.620 39.000 0.194 0.000 1.291 30 F HN 0.735 nan 8.300 nan 0.000 0.472 31 c N 2.687 121.304 118.600 0.029 0.000 2.712 31 c HA 0.846 5.415 4.570 -0.001 0.000 0.308 31 c C -0.191 173.804 174.090 -0.157 0.000 1.201 31 c CA -0.963 55.324 56.329 -0.070 0.000 1.554 31 c CB 1.154 43.727 42.510 0.104 0.000 2.117 31 c HN 0.919 nan 8.230 nan 0.000 0.480 32 I N -0.446 120.047 120.570 -0.128 0.000 2.892 32 I HA 0.785 4.955 4.170 -0.001 0.000 0.306 32 I C -0.805 175.305 176.117 -0.012 0.000 1.078 32 I CA -0.335 60.901 61.300 -0.106 0.000 1.032 32 I CB 1.985 39.955 38.000 -0.050 0.000 1.229 32 I HN 0.555 nan 8.210 nan 0.000 0.435 33 E N 2.412 122.628 120.200 0.026 0.000 2.293 33 E HA 0.739 5.089 4.350 -0.001 0.000 0.270 33 E C -1.409 175.220 176.600 0.049 0.000 0.879 33 E CA -0.656 55.755 56.400 0.020 0.000 0.756 33 E CB 2.592 32.297 29.700 0.008 0.000 1.208 33 E HN 1.038 nan 8.360 nan 0.000 0.428 34 G N 2.340 111.149 108.800 0.015 0.000 2.708 34 G HA2 0.580 4.540 3.960 -0.001 0.000 0.289 34 G HA3 0.580 4.540 3.960 -0.001 0.000 0.289 34 G C -1.310 173.562 174.900 -0.047 0.000 1.416 34 G CA -0.650 44.458 45.100 0.013 0.000 0.829 34 G HN 0.329 nan 8.290 nan 0.000 0.480 35 K N 0.177 120.549 120.400 -0.045 0.000 2.426 35 K HA 0.832 5.151 4.320 -0.001 0.000 0.251 35 K C -0.920 175.636 176.600 -0.072 0.000 0.941 35 K CA -0.744 55.493 56.287 -0.083 0.000 0.808 35 K CB 2.391 34.851 32.500 -0.067 0.000 1.265 35 K HN 0.565 nan 8.250 nan 0.000 0.432 36 Q N -0.801 118.939 119.800 -0.100 0.000 2.887 36 Q HA -0.104 4.236 4.340 -0.001 0.000 0.253 36 Q C 0.337 176.298 176.000 -0.066 0.000 0.917 36 Q CA 0.593 56.352 55.803 -0.073 0.000 0.914 36 Q CB -0.604 28.107 28.738 -0.046 0.000 1.855 36 Q HN 0.768 nan 8.270 nan 0.000 0.601 37 S N -0.662 115.015 115.700 -0.039 0.000 2.388 37 S HA 0.102 4.571 4.470 -0.001 0.000 0.223 37 S C 1.763 176.339 174.600 -0.040 0.000 1.034 37 S CA 1.148 59.328 58.200 -0.033 0.000 0.963 37 S CB -0.426 62.764 63.200 -0.017 0.000 0.827 37 S HN 0.873 nan 8.310 nan 0.000 0.481 38 A N 2.145 124.939 122.820 -0.043 0.000 1.881 38 A HA 0.215 4.535 4.320 -0.001 0.000 0.219 38 A C 2.120 179.669 177.584 -0.058 0.000 1.215 38 A CA 2.294 54.303 52.037 -0.046 0.000 0.648 38 A CB -1.534 17.436 19.000 -0.050 0.000 0.832 38 A HN 1.706 nan 8.150 nan 0.000 0.455 39 G N -2.545 106.205 108.800 -0.083 0.000 2.273 39 G HA2 0.012 3.971 3.960 -0.001 0.000 0.162 39 G HA3 0.012 3.971 3.960 -0.001 0.000 0.162 39 G C 0.304 175.139 174.900 -0.108 0.000 1.006 39 G CA 0.594 45.645 45.100 -0.082 0.000 0.704 39 G HN 1.589 nan 8.290 nan 0.000 0.487 40 S N 0.509 116.119 115.700 -0.149 0.000 2.531 40 S HA 0.630 5.100 4.470 -0.001 0.000 0.279 40 S C 0.630 175.073 174.600 -0.261 0.000 1.305 40 S CA 0.420 58.502 58.200 -0.197 0.000 1.058 40 S CB 1.806 64.867 63.200 -0.232 0.000 0.899 40 S HN 0.685 nan 8.310 nan 0.000 0.493 41 S N 1.401 116.976 115.700 -0.210 0.000 2.568 41 S HA 0.357 4.826 4.470 -0.001 0.000 0.282 41 S C -0.231 174.191 174.600 -0.297 0.000 1.338 41 S CA -0.328 57.753 58.200 -0.199 0.000 1.045 41 S CB -0.146 62.974 63.200 -0.132 0.000 0.873 41 S HN 0.720 nan 8.310 nan 0.000 0.516 42 I N 2.564 122.991 120.570 -0.238 0.000 2.534 42 I HA 0.451 4.621 4.170 -0.001 0.000 0.288 42 I C -0.739 175.315 176.117 -0.105 0.000 1.077 42 I CA 0.190 61.366 61.300 -0.207 0.000 1.051 42 I CB 1.971 39.867 38.000 -0.172 0.000 1.234 42 I HN 0.484 nan 8.210 nan 0.000 0.425 43 S N 5.414 121.054 115.700 -0.100 0.000 2.537 43 S HA 0.986 5.456 4.470 -0.001 0.000 0.301 43 S C -0.851 173.732 174.600 -0.027 0.000 1.092 43 S CA -0.455 57.716 58.200 -0.048 0.000 1.048 43 S CB 1.684 64.862 63.200 -0.037 0.000 1.053 43 S HN 0.898 nan 8.310 nan 0.000 0.501 44 A N 1.351 124.182 122.820 0.020 0.000 2.547 44 A HA 0.684 5.003 4.320 -0.001 0.000 0.297 44 A C -1.050 176.566 177.584 0.054 0.000 1.056 44 A CA -0.615 51.470 52.037 0.081 0.000 0.688 44 A CB 0.682 19.738 19.000 0.093 0.000 1.282 44 A HN 0.828 nan 8.150 nan 0.000 0.400 45 c N 0.697 119.414 118.600 0.195 0.000 2.493 45 c HA 0.935 5.504 4.570 -0.001 0.000 0.326 45 c C 0.910 175.085 174.090 0.142 0.000 1.200 45 c CA -0.464 55.905 56.329 0.066 0.000 1.739 45 c CB 1.389 43.974 42.510 0.124 0.000 2.300 45 c HN 1.014 nan 8.230 nan 0.000 0.500 49 N N 0.178 118.884 118.700 0.010 0.000 2.753 49 N HA -0.178 4.561 4.740 -0.001 0.000 0.251 49 N C -0.349 175.191 175.510 0.049 0.000 1.097 49 N CA 1.572 54.635 53.050 0.022 0.000 0.786 49 N CB -1.678 36.795 38.487 -0.024 0.000 1.137 49 N HN 0.734 nan 8.380 nan 0.000 0.566 50 S N -1.105 114.664 115.700 0.116 0.000 2.596 50 S HA 0.278 4.748 4.470 -0.001 0.000 0.260 50 S C 1.635 176.299 174.600 0.108 0.000 1.336 50 S CA 0.156 58.455 58.200 0.166 0.000 0.993 50 S CB 1.777 65.207 63.200 0.383 0.000 0.923 50 S HN 0.334 nan 8.310 nan 0.000 0.567 51 S N 0.183 115.927 115.700 0.073 0.000 2.356 51 S HA -0.142 4.328 4.470 -0.001 0.000 0.223 51 S C 1.597 176.164 174.600 -0.056 0.000 1.032 51 S CA 1.476 59.676 58.200 0.001 0.000 1.005 51 S CB -0.726 62.462 63.200 -0.021 0.000 0.867 51 S HN 0.879 nan 8.310 nan 0.000 0.449 52 V N -1.101 118.754 119.914 -0.098 0.000 2.627 52 V HA 0.351 4.471 4.120 -0.001 0.000 0.239 52 V C 0.952 176.809 176.094 -0.395 0.000 1.077 52 V CA 0.654 62.747 62.300 -0.346 0.000 1.103 52 V CB -0.281 31.220 31.823 -0.537 0.000 0.802 52 V HN 0.726 nan 8.190 nan 0.000 0.482 53 W N 0.451 121.786 121.300 0.058 0.000 3.123 53 W HA 0.473 5.132 4.660 -0.001 0.000 0.383 53 W C 1.980 178.611 176.519 0.187 0.000 1.102 53 W CA 0.221 57.630 57.345 0.106 0.000 1.865 53 W CB -0.039 29.474 29.460 0.088 0.000 1.111 53 W HN 0.308 nan 8.180 nan 0.000 0.621 54 G N 0.695 109.689 108.800 0.323 0.000 2.443 54 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.219 54 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.219 54 G C 1.671 176.740 174.900 0.282 0.000 1.131 54 G CA 1.038 46.320 45.100 0.304 0.000 0.775 54 G HN 0.267 nan 8.290 nan 0.000 0.547 55 A N 1.105 124.061 122.820 0.227 0.000 2.015 55 A HA 0.076 4.395 4.320 -0.001 0.000 0.219 55 A C 2.492 180.225 177.584 0.248 0.000 1.163 55 A CA 2.014 54.168 52.037 0.194 0.000 0.646 55 A CB -0.342 18.736 19.000 0.130 0.000 0.806 55 A HN 0.670 nan 8.150 nan 0.000 0.448 56 S N -1.680 114.206 115.700 0.310 0.000 2.605 56 S HA 0.090 4.559 4.470 -0.001 0.000 0.217 56 S C 1.328 176.140 174.600 0.354 0.000 0.958 56 S CA 0.289 58.670 58.200 0.302 0.000 0.919 56 S CB -0.765 62.612 63.200 0.296 0.000 0.780 56 S HN 0.465 nan 8.310 nan 0.000 0.507 57 F N 4.154 124.273 119.950 0.281 0.000 2.063 57 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 57 F C 2.516 178.528 175.800 0.353 0.000 1.109 57 F CA 2.136 60.343 58.000 0.347 0.000 1.212 57 F CB -0.711 38.454 39.000 0.274 0.000 0.973 57 F HN 0.421 nan 8.300 nan 0.000 0.480 58 S N -1.539 114.318 115.700 0.262 0.000 2.414 58 S HA -0.113 4.357 4.470 -0.001 0.000 0.227 58 S C 1.860 176.500 174.600 0.067 0.000 1.022 58 S CA 1.213 59.470 58.200 0.095 0.000 0.958 58 S CB -0.991 62.346 63.200 0.229 0.000 0.797 58 S HN 0.463 nan 8.310 nan 0.000 0.493 59 T N 3.147 117.765 114.554 0.106 0.000 2.737 59 T HA 0.136 4.486 4.350 -0.001 0.000 0.265 59 T C 1.709 176.444 174.700 0.058 0.000 1.038 59 T CA 1.490 63.636 62.100 0.076 0.000 1.144 59 T CB -0.517 68.411 68.868 0.100 0.000 0.866 59 T HN 0.308 nan 8.240 nan 0.000 0.434 60 L N -0.248 121.053 121.223 0.129 0.000 2.141 60 L HA -0.046 4.294 4.340 -0.001 0.000 0.209 60 L C 2.360 179.247 176.870 0.029 0.000 1.094 60 L CA 1.226 56.180 54.840 0.190 0.000 0.763 60 L CB -0.601 41.681 42.059 0.370 0.000 0.908 60 L HN 0.265 nan 8.230 nan 0.000 0.437 61 Y N 1.268 121.363 120.300 -0.342 0.000 2.097 61 Y HA -0.285 4.264 4.550 -0.001 0.000 0.282 61 Y C 2.513 178.163 175.900 -0.417 0.000 1.152 61 Y CA 1.776 59.347 58.100 -0.881 0.000 1.136 61 Y CB -0.257 37.650 38.460 -0.923 0.000 0.975 61 Y HN 0.184 nan 8.280 nan 0.000 0.498 62 N N 0.266 118.814 118.700 -0.252 0.000 2.043 62 N HA -0.210 4.529 4.740 -0.001 0.000 0.193 62 N C 1.872 177.231 175.510 -0.252 0.000 1.037 62 N CA 1.701 54.614 53.050 -0.228 0.000 0.851 62 N CB -0.669 37.774 38.487 -0.075 0.000 1.027 62 N HN 0.416 nan 8.380 nan 0.000 0.422 63 Q N 0.691 120.368 119.800 -0.205 0.000 2.046 63 Q HA 0.110 4.450 4.340 -0.001 0.000 0.200 63 Q C 1.881 177.749 176.000 -0.220 0.000 0.975 63 Q CA 1.704 57.339 55.803 -0.280 0.000 0.836 63 Q CB -0.592 28.038 28.738 -0.180 0.000 0.896 63 Q HN 0.368 nan 8.270 nan 0.000 0.428 64 A N -0.028 122.772 122.820 -0.033 0.000 1.908 64 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 64 A C 2.008 179.746 177.584 0.258 0.000 1.181 64 A CA 1.550 53.702 52.037 0.192 0.000 0.627 64 A CB -0.851 18.277 19.000 0.213 0.000 0.818 64 A HN 0.446 nan 8.150 nan 0.000 0.445 65 L N -1.726 119.475 121.223 -0.037 0.000 2.056 65 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 65 L C 2.284 179.126 176.870 -0.047 0.000 1.078 65 L CA 2.220 56.928 54.840 -0.220 0.000 0.749 65 L CB -0.873 40.751 42.059 -0.725 0.000 0.901 65 L HN 0.541 nan 8.230 nan 0.000 0.433 66 Y N -0.905 119.275 120.300 -0.201 0.000 2.097 66 Y HA -0.329 4.220 4.550 -0.001 0.000 0.282 66 Y C 2.133 178.022 175.900 -0.019 0.000 1.152 66 Y CA 2.126 60.116 58.100 -0.182 0.000 1.136 66 Y CB -0.358 37.897 38.460 -0.342 0.000 0.975 66 Y HN 0.193 nan 8.280 nan 0.000 0.498 67 F N -1.314 118.749 119.950 0.189 0.000 2.259 67 F HA -0.129 4.398 4.527 -0.001 0.000 0.298 67 F C 2.263 178.107 175.800 0.073 0.000 1.088 67 F CA 0.853 58.925 58.000 0.120 0.000 1.358 67 F CB -1.649 37.473 39.000 0.203 0.000 1.040 67 F HN 0.189 nan 8.300 nan 0.000 0.505 68 Y N 1.246 121.680 120.300 0.223 0.000 2.151 68 Y HA -0.316 4.234 4.550 -0.001 0.000 0.284 68 Y C 2.387 178.296 175.900 0.014 0.000 1.166 68 Y CA 2.348 60.529 58.100 0.136 0.000 1.163 68 Y CB -0.851 37.710 38.460 0.168 0.000 0.974 68 Y HN 0.006 nan 8.280 nan 0.000 0.511 69 T N -0.987 113.508 114.554 -0.098 0.000 2.737 69 T HA -0.173 4.177 4.350 -0.001 0.000 0.265 69 T C 1.904 176.451 174.700 -0.255 0.000 1.038 69 T CA 2.272 64.233 62.100 -0.231 0.000 1.144 69 T CB -0.825 67.922 68.868 -0.202 0.000 0.866 69 T HN 0.643 nan 8.240 nan 0.000 0.434 70 T N -0.500 113.907 114.554 -0.245 0.000 2.951 70 T HA 0.188 4.537 4.350 -0.001 0.000 0.268 70 T C 2.006 176.639 174.700 -0.112 0.000 1.073 70 T CA 1.197 63.191 62.100 -0.177 0.000 1.134 70 T CB -0.783 68.004 68.868 -0.134 0.000 0.884 70 T HN 0.594 nan 8.240 nan 0.000 0.479 71 G N 1.979 110.719 108.800 -0.100 0.000 2.166 71 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 71 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 71 G C -0.020 174.851 174.900 -0.049 0.000 0.986 71 G CA 0.415 45.462 45.100 -0.089 0.000 0.683 71 G HN 1.142 nan 8.290 nan 0.000 0.527 72 Q N 0.101 119.883 119.800 -0.030 0.000 2.394 72 Q HA 0.500 4.839 4.340 -0.001 0.000 0.248 72 Q C -2.642 173.295 176.000 -0.105 0.000 0.992 72 Q CA -1.568 54.202 55.803 -0.055 0.000 0.888 72 Q CB 0.739 29.457 28.738 -0.033 0.000 1.257 72 Q HN 0.230 nan 8.270 nan 0.000 0.462 73 P HA 0.045 nan 4.420 nan 0.000 0.276 73 P C -0.845 176.351 177.300 -0.174 0.000 1.243 73 P CA -0.184 62.854 63.100 -0.102 0.000 0.768 73 P CB 1.055 32.717 31.700 -0.063 0.000 0.856 74 V N 1.399 121.198 119.914 -0.191 0.000 3.158 74 V HA 0.658 4.777 4.120 -0.001 0.000 0.311 74 V C -0.488 175.538 176.094 -0.112 0.000 1.181 74 V CA -1.403 60.744 62.300 -0.256 0.000 1.054 74 V CB 2.277 33.785 31.823 -0.525 0.000 1.085 74 V HN 0.343 nan 8.190 nan 0.000 0.446 75 R N 0.867 121.314 120.500 -0.087 0.000 2.294 75 R HA 0.700 5.040 4.340 -0.001 0.000 0.319 75 R C -1.245 175.016 176.300 -0.065 0.000 0.984 75 R CA -0.677 55.357 56.100 -0.109 0.000 0.861 75 R CB 1.188 31.363 30.300 -0.209 0.000 1.104 75 R HN 0.853 nan 8.270 nan 0.000 0.451 76 I N 5.318 125.861 120.570 -0.045 0.000 2.339 76 I HA 0.226 4.395 4.170 -0.001 0.000 0.290 76 I C -0.877 175.236 176.117 -0.008 0.000 0.994 76 I CA -0.796 60.547 61.300 0.071 0.000 1.191 76 I CB 1.110 39.204 38.000 0.157 0.000 1.343 76 I HN 0.589 nan 8.210 nan 0.000 0.458 77 Y N 6.722 127.044 120.300 0.037 0.000 2.326 77 Y HA 0.430 4.979 4.550 -0.000 0.000 0.337 77 Y C -0.143 175.698 175.900 -0.098 0.000 1.023 77 Y CA -0.497 57.533 58.100 -0.116 0.000 1.143 77 Y CB 0.988 39.318 38.460 -0.217 0.000 1.183 77 Y HN 0.441 nan 8.280 nan 0.000 0.485 78 Y N -0.818 119.418 120.300 -0.106 0.000 2.609 78 Y HA 0.682 5.232 4.550 -0.001 0.000 0.342 78 Y C -1.079 174.680 175.900 -0.235 0.000 1.058 78 Y CA -1.617 56.381 58.100 -0.170 0.000 1.055 78 Y CB 1.644 40.060 38.460 -0.075 0.000 1.292 78 Y HN 0.489 nan 8.280 nan 0.000 0.476 79 E N 3.725 123.821 120.200 -0.174 0.000 2.235 79 E HA 0.394 4.744 4.350 -0.001 0.000 0.252 79 E C -2.867 173.738 176.600 0.007 0.000 0.886 79 E CA -2.674 53.633 56.400 -0.154 0.000 0.767 79 E CB 1.818 31.437 29.700 -0.134 0.000 1.205 79 E HN 0.451 nan 8.360 nan 0.000 0.421 80 P HA 0.125 nan 4.420 nan 0.000 0.272 80 P C 0.617 177.920 177.300 0.005 0.000 1.230 80 P CA 0.634 63.799 63.100 0.109 0.000 0.788 80 P CB 0.746 32.544 31.700 0.163 0.000 0.949 81 G N -0.176 108.619 108.800 -0.008 0.000 2.159 81 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.256 81 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.256 81 G C 0.742 175.583 174.900 -0.099 0.000 0.977 81 G CA 0.214 45.299 45.100 -0.025 0.000 0.652 81 G HN 0.383 nan 8.290 nan 0.000 0.531 82 V N -0.956 118.806 119.914 -0.254 0.000 2.346 82 V HA 0.137 4.256 4.120 -0.001 0.000 0.244 82 V C 1.495 177.305 176.094 -0.472 0.000 1.037 82 V CA 1.669 63.678 62.300 -0.484 0.000 1.029 82 V CB -0.347 30.984 31.823 -0.820 0.000 0.663 82 V HN 0.448 nan 8.190 nan 0.000 0.454 83 W N 0.389 121.707 121.300 0.030 0.000 2.316 83 W HA 0.460 5.119 4.660 -0.002 0.000 0.311 83 W C 1.126 177.655 176.519 0.017 0.000 1.217 83 W CA 0.107 57.428 57.345 -0.041 0.000 1.199 83 W CB 0.522 29.907 29.460 -0.125 0.000 1.202 83 W HN 0.044 nan 8.180 nan 0.000 0.528 84 T N -1.956 112.736 114.554 0.231 0.000 2.958 84 T HA 0.016 4.366 4.350 -0.001 0.000 0.256 84 T C -0.017 174.792 174.700 0.181 0.000 0.983 84 T CA -0.210 61.985 62.100 0.158 0.000 0.924 84 T CB -0.536 68.394 68.868 0.104 0.000 1.136 84 T HN 0.219 nan 8.240 nan 0.000 0.506 85 Y N 4.635 124.976 120.300 0.069 0.000 2.677 85 Y HA 0.269 4.820 4.550 0.001 0.000 0.335 85 Y C -1.821 174.151 175.900 0.119 0.000 1.162 85 Y CA -2.526 55.612 58.100 0.063 0.000 1.483 85 Y CB 0.831 39.299 38.460 0.014 0.000 1.209 85 Y HN 0.021 nan 8.280 nan 0.000 0.528 86 P HA -0.112 nan 4.420 nan 0.000 0.215 86 P C -1.408 175.732 177.300 -0.267 0.000 1.157 86 P CA 1.719 64.681 63.100 -0.230 0.000 0.868 86 P CB -0.488 31.098 31.700 -0.190 0.000 0.788 87 P HA -0.116 nan 4.420 nan 0.000 0.221 87 P C 1.415 178.665 177.300 -0.084 0.000 1.150 87 P CA 0.872 63.814 63.100 -0.262 0.000 0.800 87 P CB -0.451 31.081 31.700 -0.279 0.000 0.787 88 F N 0.262 120.122 119.950 -0.149 0.000 2.084 88 F HA -0.174 4.352 4.527 -0.002 0.000 0.296 88 F C 2.006 177.786 175.800 -0.033 0.000 1.111 88 F CA 1.207 59.199 58.000 -0.013 0.000 1.224 88 F CB -0.641 38.410 39.000 0.086 0.000 0.991 88 F HN -0.341 nan 8.300 nan 0.000 0.471 89 V N 0.926 121.017 119.914 0.295 0.000 2.324 89 V HA -0.361 3.758 4.120 -0.001 0.000 0.250 89 V C 2.431 178.546 176.094 0.035 0.000 1.060 89 V CA 2.383 64.800 62.300 0.195 0.000 1.042 89 V CB -0.836 31.089 31.823 0.169 0.000 0.650 89 V HN 0.324 nan 8.190 nan 0.000 0.450 90 K N -0.055 120.334 120.400 -0.018 0.000 2.025 90 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 90 K C 2.249 178.800 176.600 -0.081 0.000 1.049 90 K CA 1.454 57.712 56.287 -0.048 0.000 0.933 90 K CB -0.309 32.155 32.500 -0.060 0.000 0.714 90 K HN 0.434 nan 8.250 nan 0.000 0.438 91 A N 0.562 123.308 122.820 -0.124 0.000 1.898 91 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 91 A C 1.757 179.211 177.584 -0.216 0.000 1.181 91 A CA 1.227 53.160 52.037 -0.173 0.000 0.620 91 A CB -0.141 18.733 19.000 -0.210 0.000 0.819 91 A HN 0.268 nan 8.150 nan 0.000 0.442 92 L N -3.878 117.179 121.223 -0.276 0.000 3.569 92 L HA 0.391 4.731 4.340 -0.001 0.000 0.178 92 L C 0.599 177.404 176.870 -0.108 0.000 1.286 92 L CA 0.606 55.275 54.840 -0.284 0.000 0.952 92 L CB 0.568 42.266 42.059 -0.600 0.000 1.540 92 L HN 0.253 nan 8.230 nan 0.000 0.661 93 T N -1.923 112.632 114.554 0.002 0.000 2.907 93 T HA 0.115 4.464 4.350 -0.001 0.000 0.344 93 T C 0.134 175.060 174.700 0.376 0.000 1.675 93 T CA 0.072 62.261 62.100 0.147 0.000 1.076 93 T CB 1.199 70.133 68.868 0.110 0.000 1.483 93 T HN 0.322 nan 8.240 nan 0.000 0.487 94 S N 2.476 118.346 115.700 0.284 0.000 2.527 94 S HA 0.112 4.581 4.470 -0.001 0.000 0.222 94 S C 0.641 175.349 174.600 0.180 0.000 0.985 94 S CA 0.040 58.416 58.200 0.294 0.000 0.921 94 S CB -0.321 62.965 63.200 0.142 0.000 0.772 94 S HN 0.639 nan 8.310 nan 0.000 0.529 95 N N 3.093 121.912 118.700 0.199 0.000 2.468 95 N HA 0.429 5.168 4.740 -0.001 0.000 0.265 95 N C -0.342 175.271 175.510 0.171 0.000 1.199 95 N CA 0.414 53.541 53.050 0.128 0.000 0.928 95 N CB 1.024 39.568 38.487 0.095 0.000 1.059 95 N HN 0.505 nan 8.380 nan 0.000 0.467 96 A N 2.192 124.970 122.820 -0.070 0.000 2.331 96 A HA 0.344 4.664 4.320 -0.001 0.000 0.283 96 A C 0.039 177.616 177.584 -0.012 0.000 1.142 96 A CA -0.616 51.413 52.037 -0.013 0.000 0.812 96 A CB 0.278 19.083 19.000 -0.326 0.000 1.074 96 A HN 0.642 nan 8.150 nan 0.000 0.497 97 L N 3.508 124.775 121.223 0.073 0.000 2.360 97 L HA 0.426 4.765 4.340 -0.001 0.000 0.276 97 L C 0.286 177.092 176.870 -0.107 0.000 1.121 97 L CA 0.707 55.558 54.840 0.019 0.000 0.845 97 L CB 1.279 43.367 42.059 0.049 0.000 1.143 97 L HN 0.385 nan 8.230 nan 0.000 0.452 98 V N 4.103 123.886 119.914 -0.218 0.000 3.451 98 V HA 0.605 4.725 4.120 -0.001 0.000 0.288 98 V C 0.539 176.493 176.094 -0.234 0.000 1.502 98 V CA 0.488 62.481 62.300 -0.512 0.000 1.026 98 V CB 0.335 31.485 31.823 -1.120 0.000 0.840 98 V HN 0.993 nan 8.190 nan 0.000 0.437 99 G N -0.045 108.750 108.800 -0.010 0.000 2.387 99 G HA2 0.566 4.525 3.960 -0.001 0.000 0.294 99 G HA3 0.566 4.525 3.960 -0.001 0.000 0.294 99 G C -2.125 172.986 174.900 0.352 0.000 1.509 99 G CA -0.528 44.596 45.100 0.040 0.000 0.806 99 G HN 0.027 nan 8.290 nan 0.000 0.546 100 L N 0.216 121.655 121.223 0.359 0.000 2.472 100 L HA 0.746 5.085 4.340 -0.001 0.000 0.260 100 L C -0.279 176.868 176.870 0.461 0.000 0.963 100 L CA -0.753 54.359 54.840 0.452 0.000 0.829 100 L CB 2.619 44.978 42.059 0.499 0.000 1.348 100 L HN 0.611 nan 8.230 nan 0.000 0.408 101 S N -0.403 115.535 115.700 0.396 0.000 2.569 101 S HA 0.612 5.081 4.470 -0.001 0.000 0.280 101 S C -0.411 174.265 174.600 0.126 0.000 1.111 101 S CA -0.741 57.661 58.200 0.337 0.000 0.887 101 S CB 2.200 65.593 63.200 0.322 0.000 1.095 101 S HN 0.706 nan 8.310 nan 0.000 0.476 102 T N -0.856 113.804 114.554 0.177 0.000 2.860 102 T HA 0.505 4.855 4.350 -0.001 0.000 0.299 102 T C -0.001 174.728 174.700 0.048 0.000 1.045 102 T CA -0.379 61.729 62.100 0.013 0.000 1.071 102 T CB -0.096 68.844 68.868 0.120 0.000 0.985 102 T HN 0.581 nan 8.240 nan 0.000 0.537 103 c N 2.016 120.608 118.600 -0.014 0.000 2.561 103 c HA 0.652 5.222 4.570 -0.001 0.000 0.319 103 c C 1.996 176.094 174.090 0.013 0.000 1.198 103 c CA -0.134 56.201 56.329 0.010 0.000 1.665 103 c CB 1.597 44.091 42.510 -0.026 0.000 2.258 103 c HN 1.143 nan 8.230 nan 0.000 0.493 104 T N -1.913 112.659 114.554 0.028 0.000 3.040 104 T HA 0.155 4.505 4.350 -0.001 0.000 0.252 104 T C 0.660 175.365 174.700 0.009 0.000 1.064 104 T CA 0.990 63.101 62.100 0.018 0.000 1.110 104 T CB -0.091 68.792 68.868 0.026 0.000 0.921 104 T HN 0.843 nan 8.240 nan 0.000 0.480 105 T N -0.817 113.742 114.554 0.010 0.000 2.831 105 T HA 0.508 4.858 4.350 -0.001 0.000 0.287 105 T C 1.328 176.027 174.700 -0.002 0.000 1.070 105 T CA 0.042 62.144 62.100 0.003 0.000 1.010 105 T CB 1.502 70.374 68.868 0.007 0.000 1.264 105 T HN 0.070 nan 8.240 nan 0.000 0.532 106 S N -0.180 115.518 115.700 -0.004 0.000 2.440 106 S HA -0.106 4.363 4.470 -0.001 0.000 0.238 106 S C 1.724 176.324 174.600 0.001 0.000 1.010 106 S CA 1.663 59.860 58.200 -0.005 0.000 0.972 106 S CB -1.276 61.921 63.200 -0.004 0.000 0.774 106 S HN 1.124 nan 8.310 nan 0.000 0.501 107 T N -2.797 111.759 114.554 0.003 0.000 2.969 107 T HA 0.337 4.686 4.350 -0.001 0.000 0.250 107 T C 0.125 174.826 174.700 0.002 0.000 1.021 107 T CA -0.223 61.879 62.100 0.003 0.000 1.003 107 T CB -0.019 68.853 68.868 0.007 0.000 1.040 107 T HN 0.245 nan 8.240 nan 0.000 0.492 108 E N 0.557 120.764 120.200 0.011 0.000 2.129 108 E HA 0.592 4.941 4.350 -0.001 0.000 0.268 108 E C -1.359 175.266 176.600 0.042 0.000 0.900 108 E CA -0.524 55.893 56.400 0.027 0.000 0.755 108 E CB 0.990 30.711 29.700 0.035 0.000 1.117 108 E HN 0.459 nan 8.360 nan 0.000 0.410 109 c N 3.119 121.753 118.600 0.058 0.000 2.971 109 c HA 0.470 5.039 4.570 -0.001 0.000 0.310 109 c C -0.694 173.511 174.090 0.191 0.000 1.285 109 c CA -1.108 55.280 56.329 0.099 0.000 1.593 109 c CB 0.753 43.287 42.510 0.040 0.000 2.076 109 c HN 0.775 nan 8.230 nan 0.000 0.472 110 F N 2.164 122.156 119.950 0.070 0.000 2.456 110 F HA 0.561 5.088 4.527 -0.001 0.000 0.358 110 F C 0.752 176.638 175.800 0.144 0.000 1.095 110 F CA 1.735 59.793 58.000 0.097 0.000 1.216 110 F CB -0.145 38.913 39.000 0.097 0.000 1.125 110 F HN 1.113 nan 8.300 nan 0.000 0.549 111 G N 5.752 114.307 108.800 -0.407 0.000 2.422 111 G HA2 0.009 3.969 3.960 -0.001 0.000 0.607 111 G HA3 0.009 3.969 3.960 -0.001 0.000 0.607 111 G C -3.019 171.839 174.900 -0.070 0.000 1.270 111 G CA -0.759 44.129 45.100 -0.353 0.000 0.992 111 G HN 0.663 nan 8.290 nan 0.000 0.499 112 P HA 0.418 nan 4.420 nan 0.000 0.274 112 P C -0.915 176.408 177.300 0.038 0.000 1.246 112 P CA -0.211 62.861 63.100 -0.047 0.000 0.795 112 P CB 0.505 32.018 31.700 -0.312 0.000 1.006 113 D N 0.645 121.034 120.400 -0.020 0.000 2.302 113 D HA 0.224 4.863 4.640 -0.001 0.000 0.248 113 D C 0.344 176.591 176.300 -0.087 0.000 1.094 113 D CA 0.161 54.139 54.000 -0.036 0.000 0.897 113 D CB 0.631 41.404 40.800 -0.045 0.000 1.200 113 D HN 0.262 nan 8.370 nan 0.000 0.429 114 R N 2.287 122.740 120.500 -0.079 0.000 2.358 114 R HA 0.345 4.684 4.340 -0.001 0.000 0.309 114 R C -0.901 175.285 176.300 -0.189 0.000 1.026 114 R CA -0.577 55.436 56.100 -0.146 0.000 0.909 114 R CB 0.353 30.610 30.300 -0.073 0.000 1.153 114 R HN 0.229 nan 8.270 nan 0.000 0.515 115 K N 3.556 123.864 120.400 -0.154 0.000 2.557 115 K HA 0.220 4.540 4.320 -0.001 0.000 0.257 115 K C -0.800 175.741 176.600 -0.099 0.000 0.933 115 K CA -0.765 55.438 56.287 -0.139 0.000 0.820 115 K CB 2.094 34.526 32.500 -0.113 0.000 1.330 115 K HN 0.460 nan 8.250 nan 0.000 0.432 116 K N 0.000 120.345 120.400 -0.092 0.000 2.780 116 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 116 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 116 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543