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 2dev_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.870 174.900 -0.051 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 3 K N -0.515 119.841 120.400 -0.073 0.000 2.230 3 K HA 0.632 4.953 4.320 0.001 0.000 0.253 3 K C -0.363 176.132 176.600 -0.175 0.000 1.008 3 K CA -0.049 56.131 56.287 -0.178 0.000 0.910 3 K CB 1.464 33.795 32.500 -0.281 0.000 0.994 3 K HN 0.325 nan 8.250 nan 0.000 0.495 4 V N 1.805 121.550 119.914 -0.282 0.000 2.841 4 V HA 0.407 4.528 4.120 0.001 0.000 0.310 4 V C -1.398 174.531 176.094 -0.274 0.000 1.090 4 V CA -0.879 61.332 62.300 -0.147 0.000 0.930 4 V CB 1.289 33.070 31.823 -0.071 0.000 1.014 4 V HN 0.590 nan 8.190 nan 0.000 0.425 5 Y N 2.014 122.308 120.300 -0.011 0.000 2.598 5 Y HA 0.699 5.251 4.550 0.003 0.000 0.340 5 Y C 0.060 175.842 175.900 -0.197 0.000 1.038 5 Y CA -0.833 57.230 58.100 -0.063 0.000 1.100 5 Y CB 2.068 40.601 38.460 0.122 0.000 1.281 5 Y HN 0.493 nan 8.280 nan 0.000 0.488 6 K N 1.387 121.569 120.400 -0.363 0.000 2.385 6 K HA 0.598 4.919 4.320 0.001 0.000 0.248 6 K C -1.711 174.480 176.600 -0.681 0.000 0.955 6 K CA -0.883 55.105 56.287 -0.497 0.000 0.816 6 K CB 1.576 33.718 32.500 -0.596 0.000 1.250 6 K HN 0.667 nan 8.250 nan 0.000 0.434 7 K N 1.985 122.185 120.400 -0.332 0.000 2.378 7 K HA 0.386 4.707 4.320 0.001 0.000 0.252 7 K C -1.084 175.480 176.600 -0.060 0.000 0.931 7 K CA -0.973 55.174 56.287 -0.234 0.000 0.794 7 K CB 2.141 34.566 32.500 -0.125 0.000 1.181 7 K HN 0.440 nan 8.250 nan 0.000 0.425 8 V N -1.190 118.750 119.914 0.043 0.000 2.864 8 V HA 0.516 4.637 4.120 0.001 0.000 0.314 8 V C -0.609 175.512 176.094 0.045 0.000 1.073 8 V CA -0.906 61.448 62.300 0.090 0.000 0.956 8 V CB 1.832 33.761 31.823 0.177 0.000 1.023 8 V HN 0.817 nan 8.190 nan 0.000 0.435 9 E N 2.307 122.529 120.200 0.037 0.000 2.156 9 E HA 0.715 5.066 4.350 0.001 0.000 0.279 9 E C -1.379 175.234 176.600 0.023 0.000 0.965 9 E CA -0.579 55.837 56.400 0.027 0.000 0.789 9 E CB 1.508 31.224 29.700 0.026 0.000 1.098 9 E HN 0.756 nan 8.360 nan 0.000 0.397 10 L N 2.741 123.974 121.223 0.017 0.000 2.309 10 L HA 0.628 4.969 4.340 0.001 0.000 0.261 10 L C -1.008 175.866 176.870 0.006 0.000 1.021 10 L CA -1.293 53.551 54.840 0.006 0.000 0.823 10 L CB 2.230 44.285 42.059 -0.007 0.000 1.366 10 L HN 0.279 nan 8.230 nan 0.000 0.423 11 V N 0.595 120.510 119.914 0.002 0.000 2.380 11 V HA 0.509 4.630 4.120 0.001 0.000 0.286 11 V C 0.230 176.322 176.094 -0.003 0.000 1.015 11 V CA -0.527 61.777 62.300 0.005 0.000 0.834 11 V CB 1.453 33.282 31.823 0.011 0.000 1.009 11 V HN 0.846 nan 8.190 nan 0.000 0.428 12 G N 2.884 111.679 108.800 -0.008 0.000 2.338 12 G HA2 0.610 4.571 3.960 0.001 0.000 0.298 12 G HA3 0.610 4.571 3.960 0.001 0.000 0.298 12 G C 0.064 174.968 174.900 0.006 0.000 1.140 12 G CA -0.086 45.005 45.100 -0.016 0.000 0.860 12 G HN 0.719 nan 8.290 nan 0.000 0.470 13 T N -1.362 113.198 114.554 0.011 0.000 2.950 13 T HA 0.796 5.147 4.350 0.001 0.000 0.288 13 T C -0.205 174.519 174.700 0.039 0.000 1.035 13 T CA -0.833 61.286 62.100 0.032 0.000 1.028 13 T CB 2.082 70.961 68.868 0.019 0.000 1.109 13 T HN 1.170 nan 8.240 nan 0.000 0.514 14 S N -0.435 115.309 115.700 0.075 0.000 2.580 14 S HA 0.252 4.723 4.470 0.001 0.000 0.281 14 S C -0.372 174.310 174.600 0.136 0.000 1.129 14 S CA -0.659 57.592 58.200 0.084 0.000 0.862 14 S CB 1.409 64.656 63.200 0.077 0.000 1.090 14 S HN 0.826 nan 8.310 nan 0.000 0.451 15 E N 1.594 121.849 120.200 0.092 0.000 2.474 15 E HA 0.101 4.451 4.350 0.001 0.000 0.194 15 E C 0.982 177.679 176.600 0.162 0.000 1.041 15 E CA 0.142 56.587 56.400 0.074 0.000 0.874 15 E CB 0.325 30.036 29.700 0.018 0.000 0.914 15 E HN 0.668 nan 8.360 nan 0.000 0.498 16 E N 0.361 120.665 120.200 0.174 0.000 2.057 16 E HA 0.100 4.451 4.350 0.001 0.000 0.190 16 E C 0.896 177.591 176.600 0.158 0.000 0.969 16 E CA 0.617 57.102 56.400 0.142 0.000 0.812 16 E CB 0.466 30.202 29.700 0.061 0.000 0.777 16 E HN 0.147 nan 8.360 nan 0.000 0.455 17 G N -1.265 107.571 108.800 0.061 0.000 2.349 17 G HA2 0.163 4.124 3.960 0.001 0.000 0.294 17 G HA3 0.163 4.124 3.960 0.001 0.000 0.294 17 G C 0.012 174.691 174.900 -0.369 0.000 1.380 17 G CA -0.806 44.086 45.100 -0.346 0.000 0.811 17 G HN 0.013 nan 8.290 nan 0.000 0.519 18 L N -0.190 120.736 121.223 -0.495 0.000 1.989 18 L HA -0.073 4.268 4.340 0.001 0.000 0.211 18 L C 2.846 179.633 176.870 -0.138 0.000 1.071 18 L CA 1.955 56.632 54.840 -0.272 0.000 0.749 18 L CB -0.473 41.449 42.059 -0.230 0.000 0.890 18 L HN 0.646 nan 8.230 nan 0.000 0.431 19 E N 0.524 120.653 120.200 -0.119 0.000 2.130 19 E HA -0.224 4.127 4.350 0.001 0.000 0.196 19 E C 2.222 178.772 176.600 -0.083 0.000 0.998 19 E CA 1.456 57.806 56.400 -0.083 0.000 0.806 19 E CB -0.398 29.266 29.700 -0.058 0.000 0.738 19 E HN 0.490 nan 8.360 nan 0.000 0.459 20 A N 1.169 123.946 122.820 -0.071 0.000 1.858 20 A HA -0.113 4.208 4.320 0.001 0.000 0.216 20 A C 2.428 179.985 177.584 -0.045 0.000 1.190 20 A CA 1.976 53.985 52.037 -0.047 0.000 0.617 20 A CB -1.074 17.915 19.000 -0.018 0.000 0.827 20 A HN 0.301 nan 8.150 nan 0.000 0.443 21 A N -0.006 122.796 122.820 -0.031 0.000 1.892 21 A HA -0.181 4.139 4.320 0.001 0.000 0.218 21 A C 2.150 179.698 177.584 -0.061 0.000 1.188 21 A CA 1.768 53.796 52.037 -0.015 0.000 0.631 21 A CB -0.718 18.294 19.000 0.022 0.000 0.822 21 A HN 0.533 nan 8.150 nan 0.000 0.447 22 I N -0.766 119.743 120.570 -0.101 0.000 2.142 22 I HA -0.300 3.871 4.170 0.001 0.000 0.240 22 I C 2.808 178.803 176.117 -0.203 0.000 1.078 22 I CA 1.456 62.645 61.300 -0.185 0.000 1.343 22 I CB -0.483 37.360 38.000 -0.261 0.000 1.046 22 I HN 0.369 nan 8.210 nan 0.000 0.405 23 Q N 0.637 120.340 119.800 -0.162 0.000 2.112 23 Q HA -0.240 4.101 4.340 0.001 0.000 0.206 23 Q C 2.434 178.374 176.000 -0.100 0.000 0.987 23 Q CA 1.980 57.703 55.803 -0.132 0.000 0.858 23 Q CB -0.555 28.130 28.738 -0.089 0.000 0.905 23 Q HN 0.604 nan 8.270 nan 0.000 0.420 24 A N 1.262 124.036 122.820 -0.076 0.000 1.873 24 A HA -0.202 4.119 4.320 0.001 0.000 0.218 24 A C 2.381 179.926 177.584 -0.065 0.000 1.193 24 A CA 2.449 54.452 52.037 -0.056 0.000 0.629 24 A CB -0.911 18.068 19.000 -0.036 0.000 0.826 24 A HN 0.414 nan 8.150 nan 0.000 0.447 25 A N -0.480 122.293 122.820 -0.078 0.000 1.908 25 A HA -0.072 4.249 4.320 0.001 0.000 0.218 25 A C 2.205 179.735 177.584 -0.090 0.000 1.181 25 A CA 1.614 53.605 52.037 -0.077 0.000 0.627 25 A CB -0.641 18.311 19.000 -0.080 0.000 0.818 25 A HN 0.499 nan 8.150 nan 0.000 0.445 26 L N -0.947 120.202 121.223 -0.123 0.000 2.056 26 L HA -0.182 4.159 4.340 0.001 0.000 0.207 26 L C 3.132 179.952 176.870 -0.083 0.000 1.078 26 L CA 0.949 55.721 54.840 -0.114 0.000 0.749 26 L CB -0.710 41.258 42.059 -0.152 0.000 0.901 26 L HN 0.457 nan 8.230 nan 0.000 0.433 27 A N 0.676 123.451 122.820 -0.076 0.000 1.873 27 A HA -0.299 4.022 4.320 0.001 0.000 0.218 27 A C 2.355 179.903 177.584 -0.060 0.000 1.193 27 A CA 2.252 54.253 52.037 -0.060 0.000 0.629 27 A CB -0.589 18.381 19.000 -0.051 0.000 0.826 27 A HN 0.330 nan 8.150 nan 0.000 0.447 28 R N 0.147 120.612 120.500 -0.058 0.000 2.120 28 R HA 0.010 4.351 4.340 0.001 0.000 0.234 28 R C 1.998 178.256 176.300 -0.070 0.000 1.123 28 R CA 1.843 57.909 56.100 -0.056 0.000 0.975 28 R CB -0.807 29.464 30.300 -0.048 0.000 0.866 28 R HN 0.407 nan 8.270 nan 0.000 0.446 29 A N 1.340 124.113 122.820 -0.078 0.000 1.930 29 A HA -0.147 4.174 4.320 0.001 0.000 0.217 29 A C 1.997 179.507 177.584 -0.124 0.000 1.175 29 A CA 1.413 53.389 52.037 -0.101 0.000 0.627 29 A CB -0.533 18.412 19.000 -0.092 0.000 0.815 29 A HN 0.562 nan 8.150 nan 0.000 0.443 30 R N -0.112 120.328 120.500 -0.100 0.000 2.285 30 R HA 0.011 4.352 4.340 0.001 0.000 0.213 30 R C 1.520 177.757 176.300 -0.104 0.000 1.068 30 R CA 1.338 57.376 56.100 -0.104 0.000 1.004 30 R CB -0.302 29.954 30.300 -0.074 0.000 0.873 30 R HN 0.394 nan 8.270 nan 0.000 0.467 31 K N 0.774 121.119 120.400 -0.092 0.000 2.155 31 K HA -0.031 4.290 4.320 0.001 0.000 0.203 31 K C 1.229 177.774 176.600 -0.093 0.000 1.052 31 K CA 1.786 58.024 56.287 -0.081 0.000 0.948 31 K CB 0.247 32.709 32.500 -0.063 0.000 0.728 31 K HN 0.422 nan 8.250 nan 0.000 0.448 32 T N -2.111 112.373 114.554 -0.116 0.000 3.040 32 T HA 0.312 4.663 4.350 0.001 0.000 0.266 32 T C 0.403 174.989 174.700 -0.190 0.000 1.005 32 T CA -0.384 61.642 62.100 -0.124 0.000 0.906 32 T CB 0.166 68.974 68.868 -0.100 0.000 1.082 32 T HN -0.125 nan 8.240 nan 0.000 0.531 33 L N 1.851 122.920 121.223 -0.257 0.000 2.362 33 L HA 0.702 5.043 4.340 0.001 0.000 0.271 33 L C -0.381 176.286 176.870 -0.338 0.000 1.002 33 L CA -1.319 53.265 54.840 -0.428 0.000 0.818 33 L CB 1.935 43.572 42.059 -0.703 0.000 1.298 33 L HN -0.078 nan 8.230 nan 0.000 0.420 34 R N 1.703 122.013 120.500 -0.317 0.000 2.664 34 R HA 0.430 4.770 4.340 0.001 0.000 0.286 34 R C -0.341 175.856 176.300 -0.172 0.000 0.967 34 R CA -0.863 55.041 56.100 -0.327 0.000 0.933 34 R CB 1.053 31.111 30.300 -0.403 0.000 1.146 34 R HN 0.726 nan 8.270 nan 0.000 0.468 35 H N 0.210 119.309 119.070 0.047 0.000 2.886 35 H HA -0.140 4.416 4.556 0.001 0.000 0.294 35 H C -0.216 175.233 175.328 0.203 0.000 1.246 35 H CA 0.181 56.308 56.048 0.131 0.000 1.142 35 H CB -1.857 28.005 29.762 0.166 0.000 1.358 35 H HN 0.419 nan 8.280 nan 0.000 0.406 36 L N 1.163 122.497 121.223 0.186 0.000 2.540 36 L HA -0.029 4.312 4.340 0.001 0.000 0.276 36 L C 1.322 178.340 176.870 0.247 0.000 1.212 36 L CA 0.665 55.627 54.840 0.202 0.000 0.893 36 L CB 0.408 42.517 42.059 0.082 0.000 1.138 36 L HN 0.157 nan 8.230 nan 0.000 0.491 37 D N 1.550 122.122 120.400 0.287 0.000 2.597 37 D HA 0.105 4.746 4.640 0.001 0.000 0.261 37 D C -0.185 176.365 176.300 0.417 0.000 1.023 37 D CA 0.591 54.814 54.000 0.373 0.000 0.927 37 D CB 0.625 41.754 40.800 0.549 0.000 1.168 37 D HN 0.588 nan 8.370 nan 0.000 0.491 38 W N 0.850 122.222 121.300 0.119 0.000 3.005 38 W HA 0.552 5.213 4.660 0.001 0.000 0.343 38 W C -1.896 174.720 176.519 0.162 0.000 1.243 38 W CA -1.405 55.981 57.345 0.069 0.000 1.186 38 W CB 0.321 29.728 29.460 -0.089 0.000 1.453 38 W HN -0.177 nan 8.180 nan 0.000 0.575 39 F N -0.069 119.896 119.950 0.025 0.000 2.613 39 F HA 0.844 5.372 4.527 0.001 0.000 0.314 39 F C -1.071 174.806 175.800 0.128 0.000 1.075 39 F CA -1.551 56.401 58.000 -0.080 0.000 0.945 39 F CB 2.178 41.159 39.000 -0.032 0.000 1.310 39 F HN 0.469 nan 8.300 nan 0.000 0.467 40 E N 1.704 122.022 120.200 0.197 0.000 2.260 40 E HA 0.463 4.814 4.350 0.001 0.000 0.266 40 E C -1.530 175.190 176.600 0.199 0.000 0.887 40 E CA -1.136 55.351 56.400 0.145 0.000 0.777 40 E CB 2.904 32.700 29.700 0.159 0.000 1.205 40 E HN 0.537 nan 8.360 nan 0.000 0.414 41 V N 4.343 124.375 119.914 0.198 0.000 2.508 41 V HA 0.046 4.166 4.120 0.001 0.000 0.281 41 V C 0.990 177.144 176.094 0.099 0.000 1.041 41 V CA -0.023 62.375 62.300 0.163 0.000 1.016 41 V CB 0.892 32.811 31.823 0.159 0.000 0.984 41 V HN 0.649 nan 8.190 nan 0.000 0.478 42 K N 2.940 123.389 120.400 0.082 0.000 2.214 42 K HA 0.264 4.585 4.320 0.001 0.000 0.201 42 K C 0.395 177.026 176.600 0.050 0.000 1.049 42 K CA 0.726 57.049 56.287 0.060 0.000 0.978 42 K CB 0.581 33.113 32.500 0.054 0.000 0.842 42 K HN 0.830 nan 8.250 nan 0.000 0.474 43 E N -0.079 120.151 120.200 0.051 0.000 2.408 43 E HA 0.490 4.841 4.350 0.001 0.000 0.275 43 E C -0.887 175.743 176.600 0.050 0.000 0.935 43 E CA -0.595 55.832 56.400 0.045 0.000 0.775 43 E CB 2.540 32.263 29.700 0.038 0.000 1.277 43 E HN -0.112 nan 8.360 nan 0.000 0.455 44 I N 1.936 122.536 120.570 0.051 0.000 2.468 44 I HA 0.413 4.584 4.170 0.001 0.000 0.284 44 I C -0.456 175.703 176.117 0.069 0.000 1.038 44 I CA -0.435 60.903 61.300 0.063 0.000 1.083 44 I CB 1.097 39.133 38.000 0.059 0.000 1.223 44 I HN 0.429 nan 8.210 nan 0.000 0.443 45 R N 4.094 124.639 120.500 0.075 0.000 3.003 45 R HA 0.972 5.313 4.340 0.001 0.000 0.251 45 R C -0.492 175.850 176.300 0.070 0.000 1.265 45 R CA -1.354 54.783 56.100 0.062 0.000 1.026 45 R CB 1.731 32.054 30.300 0.038 0.000 1.307 45 R HN 0.623 nan 8.270 nan 0.000 0.475 46 G N -0.306 108.510 108.800 0.027 0.000 2.466 46 G HA2 0.386 4.346 3.960 0.001 0.000 0.291 46 G HA3 0.386 4.346 3.960 0.001 0.000 0.291 46 G C -1.336 173.534 174.900 -0.049 0.000 1.460 46 G CA -0.714 44.375 45.100 -0.019 0.000 0.791 46 G HN 0.629 nan 8.290 nan 0.000 0.505 47 T N -1.222 113.283 114.554 -0.083 0.000 2.929 47 T HA 0.748 5.099 4.350 0.001 0.000 0.284 47 T C 0.079 174.721 174.700 -0.096 0.000 1.014 47 T CA -0.615 61.442 62.100 -0.071 0.000 1.051 47 T CB 1.654 70.486 68.868 -0.060 0.000 1.028 47 T HN 0.493 nan 8.240 nan 0.000 0.485 48 I N 1.502 122.031 120.570 -0.068 0.000 2.412 48 I HA 0.620 4.791 4.170 0.001 0.000 0.296 48 I C 0.876 176.960 176.117 -0.056 0.000 0.987 48 I CA -0.667 60.593 61.300 -0.067 0.000 1.180 48 I CB 1.604 39.577 38.000 -0.044 0.000 1.340 48 I HN 0.943 nan 8.210 nan 0.000 0.455 49 G N 3.108 111.872 108.800 -0.060 0.000 3.108 49 G HA2 0.306 4.267 3.960 0.001 0.000 0.268 49 G HA3 0.306 4.267 3.960 0.001 0.000 0.268 49 G C 0.152 175.031 174.900 -0.035 0.000 1.361 49 G CA -0.154 44.919 45.100 -0.046 0.000 1.047 49 G HN 0.515 nan 8.290 nan 0.000 0.540 50 E N -0.470 119.714 120.200 -0.028 0.000 2.150 50 E HA 0.014 4.365 4.350 0.001 0.000 0.193 50 E C 2.343 178.931 176.600 -0.020 0.000 0.985 50 E CA 1.409 57.797 56.400 -0.020 0.000 0.814 50 E CB -0.062 29.629 29.700 -0.016 0.000 0.752 50 E HN 0.441 nan 8.360 nan 0.000 0.466 51 A N -1.085 121.720 122.820 -0.024 0.000 2.307 51 A HA 0.548 4.869 4.320 0.001 0.000 0.218 51 A C 1.182 178.751 177.584 -0.025 0.000 1.228 51 A CA 0.860 52.885 52.037 -0.020 0.000 0.857 51 A CB -0.292 18.697 19.000 -0.018 0.000 0.897 51 A HN 0.297 nan 8.150 nan 0.000 0.495 52 G N -1.163 107.616 108.800 -0.035 0.000 2.846 52 G HA2 -0.142 3.819 3.960 0.001 0.000 0.225 52 G HA3 -0.142 3.819 3.960 0.001 0.000 0.225 52 G C -0.106 174.743 174.900 -0.085 0.000 1.285 52 G CA -0.319 44.756 45.100 -0.043 0.000 1.055 52 G HN 0.724 nan 8.290 nan 0.000 0.579 53 V N 3.082 122.919 119.914 -0.128 0.000 2.485 53 V HA 0.277 4.398 4.120 0.001 0.000 0.287 53 V C 1.732 177.673 176.094 -0.255 0.000 1.022 53 V CA 1.632 63.768 62.300 -0.274 0.000 1.067 53 V CB 1.208 32.694 31.823 -0.562 0.000 0.967 53 V HN 0.857 nan 8.190 nan 0.000 0.479 54 K N 4.148 124.415 120.400 -0.222 0.000 2.063 54 K HA 0.098 4.419 4.320 0.001 0.000 0.204 54 K C 0.705 177.193 176.600 -0.188 0.000 1.039 54 K CA 0.731 56.925 56.287 -0.155 0.000 0.957 54 K CB 0.358 32.796 32.500 -0.103 0.000 0.764 54 K HN 0.797 nan 8.250 nan 0.000 0.447 55 E N -0.331 119.735 120.200 -0.224 0.000 2.290 55 E HA 0.141 4.492 4.350 0.001 0.000 0.274 55 E C -1.780 174.697 176.600 -0.204 0.000 0.889 55 E CA -0.757 55.541 56.400 -0.171 0.000 0.760 55 E CB 0.984 30.642 29.700 -0.070 0.000 1.206 55 E HN 0.040 nan 8.360 nan 0.000 0.419 56 Y N 2.255 122.551 120.300 -0.005 0.000 2.336 56 Y HA 0.235 4.786 4.550 0.001 0.000 0.335 56 Y C 0.067 175.963 175.900 -0.006 0.000 1.046 56 Y CA -0.138 57.960 58.100 -0.004 0.000 1.198 56 Y CB 1.474 39.931 38.460 -0.004 0.000 1.182 56 Y HN 0.381 nan 8.280 nan 0.000 0.502 57 Q N 2.752 122.643 119.800 0.152 0.000 2.357 57 Q HA 0.541 4.882 4.340 0.001 0.000 0.266 57 Q C -1.353 174.693 176.000 0.077 0.000 1.021 57 Q CA -0.768 55.085 55.803 0.083 0.000 0.784 57 Q CB 2.257 31.023 28.738 0.047 0.000 1.243 57 Q HN 0.396 nan 8.270 nan 0.000 0.465 58 V N 3.515 123.462 119.914 0.054 0.000 2.334 58 V HA 0.230 4.351 4.120 0.001 0.000 0.281 58 V C -0.089 176.023 176.094 0.031 0.000 1.016 58 V CA -0.743 61.581 62.300 0.041 0.000 0.832 58 V CB 1.564 33.400 31.823 0.022 0.000 0.999 58 V HN 0.543 nan 8.190 nan 0.000 0.439 59 V N 7.635 127.573 119.914 0.039 0.000 2.470 59 V HA 0.407 4.527 4.120 0.001 0.000 0.276 59 V C 0.055 176.179 176.094 0.051 0.000 1.040 59 V CA 0.020 62.342 62.300 0.037 0.000 1.008 59 V CB 0.713 32.558 31.823 0.037 0.000 0.990 59 V HN 0.762 nan 8.190 nan 0.000 0.477 60 L N 2.216 123.468 121.223 0.047 0.000 2.409 60 L HA 0.819 5.160 4.340 0.001 0.000 0.255 60 L C -0.763 176.143 176.870 0.060 0.000 1.027 60 L CA -0.924 53.964 54.840 0.080 0.000 0.834 60 L CB 2.648 44.773 42.059 0.111 0.000 1.426 60 L HN 0.402 nan 8.230 nan 0.000 0.411 61 E N 1.178 121.420 120.200 0.069 0.000 2.151 61 E HA 0.542 4.893 4.350 0.001 0.000 0.275 61 E C -1.245 175.325 176.600 -0.050 0.000 0.936 61 E CA -0.857 55.551 56.400 0.013 0.000 0.777 61 E CB 2.763 32.472 29.700 0.015 0.000 1.108 61 E HN 0.422 nan 8.360 nan 0.000 0.401 62 V N 2.328 122.195 119.914 -0.078 0.000 2.398 62 V HA 0.535 4.656 4.120 0.001 0.000 0.286 62 V C 0.402 176.313 176.094 -0.305 0.000 1.026 62 V CA -0.648 61.571 62.300 -0.134 0.000 0.868 62 V CB 1.694 33.522 31.823 0.008 0.000 0.982 62 V HN 0.769 nan 8.190 nan 0.000 0.443 63 G N 4.317 112.626 108.800 -0.818 0.000 2.416 63 G HA2 0.764 4.725 3.960 0.001 0.000 0.324 63 G HA3 0.764 4.725 3.960 0.001 0.000 0.324 63 G C -1.126 173.482 174.900 -0.486 0.000 1.194 63 G CA -0.413 43.952 45.100 -1.224 0.000 0.922 63 G HN 0.663 nan 8.290 nan 0.000 0.467 64 F N 0.090 119.960 119.950 -0.135 0.000 2.613 64 F HA 0.745 5.273 4.527 0.000 0.000 0.314 64 F C -0.177 175.831 175.800 0.346 0.000 1.075 64 F CA -1.763 56.328 58.000 0.152 0.000 0.945 64 F CB 1.701 40.752 39.000 0.085 0.000 1.310 64 F HN 0.520 nan 8.300 nan 0.000 0.467 65 R N 2.313 123.109 120.500 0.492 0.000 2.390 65 R HA 0.557 4.898 4.340 0.001 0.000 0.291 65 R C -1.229 175.119 176.300 0.081 0.000 1.070 65 R CA -0.470 55.662 56.100 0.053 0.000 1.014 65 R CB 0.701 30.903 30.300 -0.163 0.000 1.007 65 R HN 0.898 nan 8.270 nan 0.000 0.466 66 L N 3.620 124.795 121.223 -0.080 0.000 2.334 66 L HA 0.290 4.631 4.340 0.001 0.000 0.277 66 L C 0.086 176.915 176.870 -0.068 0.000 1.075 66 L CA -0.408 54.440 54.840 0.013 0.000 0.804 66 L CB 1.606 43.655 42.059 -0.016 0.000 1.174 66 L HN 0.636 nan 8.230 nan 0.000 0.438 67 E N 1.930 122.128 120.200 -0.004 0.000 2.227 67 E HA 0.103 4.453 4.350 0.001 0.000 0.282 67 E C 0.137 176.726 176.600 -0.019 0.000 1.015 67 E CA -0.420 55.959 56.400 -0.036 0.000 0.823 67 E CB 1.696 31.411 29.700 0.025 0.000 1.081 67 E HN 0.537 nan 8.360 nan 0.000 0.396 68 E N 1.486 121.664 120.200 -0.036 0.000 2.114 68 E HA -0.149 4.202 4.350 0.001 0.000 0.199 68 E C 0.433 177.030 176.600 -0.005 0.000 1.008 68 E CA 1.208 57.593 56.400 -0.024 0.000 0.810 68 E CB 0.035 29.718 29.700 -0.028 0.000 0.739 68 E HN 0.485 nan 8.360 nan 0.000 0.456 69 T N 0.000 114.555 114.554 0.001 0.000 0.000 69 T HA 0.000 4.351 4.350 0.001 0.000 0.000 69 T CA 0.000 62.106 62.100 0.010 0.000 0.000 69 T CB 0.000 68.877 68.868 0.015 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000