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 2deg_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 0.002 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 K N -0.743 119.634 120.400 -0.038 0.000 2.276 3 K HA 0.533 4.854 4.320 0.002 0.000 0.259 3 K C -0.673 175.832 176.600 -0.159 0.000 1.001 3 K CA -0.144 56.051 56.287 -0.153 0.000 0.927 3 K CB 1.404 33.758 32.500 -0.243 0.000 0.969 3 K HN 0.218 nan 8.250 nan 0.000 0.490 4 V N 2.223 121.958 119.914 -0.299 0.000 2.709 4 V HA 0.330 4.451 4.120 0.002 0.000 0.308 4 V C -1.286 174.595 176.094 -0.355 0.000 1.062 4 V CA -0.880 61.318 62.300 -0.169 0.000 0.901 4 V CB 1.032 32.803 31.823 -0.086 0.000 1.003 4 V HN 0.576 nan 8.190 nan 0.000 0.425 5 Y N 2.396 122.686 120.300 -0.017 0.000 2.549 5 Y HA 0.678 5.230 4.550 0.003 0.000 0.339 5 Y C 0.135 175.918 175.900 -0.195 0.000 1.053 5 Y CA -0.796 57.266 58.100 -0.063 0.000 1.105 5 Y CB 1.930 40.481 38.460 0.152 0.000 1.258 5 Y HN 0.504 nan 8.280 nan 0.000 0.478 6 K N 1.523 121.685 120.400 -0.397 0.000 2.328 6 K HA 0.567 4.888 4.320 0.002 0.000 0.246 6 K C -1.646 174.562 176.600 -0.653 0.000 0.955 6 K CA -0.877 55.106 56.287 -0.506 0.000 0.817 6 K CB 1.361 33.511 32.500 -0.584 0.000 1.208 6 K HN 0.642 nan 8.250 nan 0.000 0.432 7 K N 1.928 122.164 120.400 -0.274 0.000 2.270 7 K HA 0.451 4.772 4.320 0.002 0.000 0.255 7 K C -1.301 175.303 176.600 0.006 0.000 0.936 7 K CA -0.928 55.259 56.287 -0.167 0.000 0.809 7 K CB 2.304 34.761 32.500 -0.072 0.000 1.131 7 K HN 0.207 nan 8.250 nan 0.000 0.427 8 V N 1.994 121.976 119.914 0.115 0.000 2.680 8 V HA 0.233 4.354 4.120 0.002 0.000 0.309 8 V C -0.524 175.605 176.094 0.059 0.000 1.052 8 V CA -0.808 61.567 62.300 0.123 0.000 0.908 8 V CB 1.798 33.734 31.823 0.189 0.000 1.001 8 V HN 0.750 nan 8.190 nan 0.000 0.431 9 E N 4.089 124.315 120.200 0.043 0.000 2.167 9 E HA 0.592 4.943 4.350 0.002 0.000 0.284 9 E C -1.376 175.236 176.600 0.021 0.000 1.016 9 E CA -0.322 56.097 56.400 0.030 0.000 0.817 9 E CB 0.897 30.616 29.700 0.031 0.000 1.080 9 E HN 0.526 nan 8.360 nan 0.000 0.397 10 L N 3.207 124.437 121.223 0.012 0.000 2.301 10 L HA 0.601 4.942 4.340 0.002 0.000 0.264 10 L C -0.863 176.008 176.870 0.002 0.000 1.016 10 L CA -1.358 53.481 54.840 -0.001 0.000 0.821 10 L CB 2.144 44.192 42.059 -0.019 0.000 1.346 10 L HN 0.314 nan 8.230 nan 0.000 0.429 11 V N 0.648 120.561 119.914 -0.003 0.000 2.376 11 V HA 0.499 4.620 4.120 0.002 0.000 0.287 11 V C 0.404 176.493 176.094 -0.008 0.000 1.015 11 V CA -0.553 61.748 62.300 0.002 0.000 0.834 11 V CB 1.361 33.190 31.823 0.009 0.000 1.001 11 V HN 0.867 nan 8.190 nan 0.000 0.428 12 G N 2.943 111.734 108.800 -0.015 0.000 2.420 12 G HA2 0.640 4.601 3.960 0.002 0.000 0.284 12 G HA3 0.640 4.601 3.960 0.002 0.000 0.284 12 G C -0.031 174.871 174.900 0.003 0.000 1.177 12 G CA -0.036 45.051 45.100 -0.022 0.000 0.841 12 G HN 0.773 nan 8.290 nan 0.000 0.527 13 T N -2.172 112.386 114.554 0.008 0.000 2.907 13 T HA 0.753 5.104 4.350 0.002 0.000 0.292 13 T C -0.492 174.233 174.700 0.042 0.000 1.043 13 T CA -0.792 61.328 62.100 0.034 0.000 1.003 13 T CB 2.081 70.963 68.868 0.023 0.000 1.084 13 T HN 1.105 nan 8.240 nan 0.000 0.483 14 S N 0.019 115.773 115.700 0.089 0.000 2.542 14 S HA 0.307 4.778 4.470 0.002 0.000 0.276 14 S C -0.105 174.598 174.600 0.172 0.000 1.148 14 S CA -0.666 57.591 58.200 0.096 0.000 0.886 14 S CB 1.702 64.941 63.200 0.066 0.000 1.109 14 S HN 0.801 nan 8.310 nan 0.000 0.458 15 E N 1.670 121.940 120.200 0.116 0.000 2.502 15 E HA 0.045 4.396 4.350 0.002 0.000 0.194 15 E C 0.763 177.476 176.600 0.188 0.000 1.062 15 E CA 0.335 56.805 56.400 0.116 0.000 0.867 15 E CB 0.326 30.055 29.700 0.049 0.000 0.888 15 E HN 0.657 nan 8.360 nan 0.000 0.510 16 E N 0.115 120.421 120.200 0.177 0.000 2.132 16 E HA 0.160 4.511 4.350 0.002 0.000 0.193 16 E C 0.908 177.541 176.600 0.056 0.000 0.951 16 E CA 0.368 56.835 56.400 0.111 0.000 0.843 16 E CB 0.782 30.505 29.700 0.038 0.000 0.807 16 E HN 0.125 nan 8.360 nan 0.000 0.467 17 G N -0.653 108.088 108.800 -0.100 0.000 2.342 17 G HA2 0.170 4.131 3.960 0.002 0.000 0.297 17 G HA3 0.170 4.131 3.960 0.002 0.000 0.297 17 G C -0.120 174.484 174.900 -0.493 0.000 1.313 17 G CA -0.819 43.967 45.100 -0.524 0.000 0.830 17 G HN -0.002 nan 8.290 nan 0.000 0.506 18 L N -0.315 120.612 121.223 -0.494 0.000 2.072 18 L HA 0.042 4.383 4.340 0.002 0.000 0.205 18 L C 2.763 179.548 176.870 -0.141 0.000 1.079 18 L CA 1.441 56.120 54.840 -0.270 0.000 0.752 18 L CB -0.309 41.630 42.059 -0.200 0.000 0.906 18 L HN 0.600 nan 8.230 nan 0.000 0.436 19 E N 0.590 120.715 120.200 -0.125 0.000 2.077 19 E HA -0.168 4.182 4.350 0.002 0.000 0.193 19 E C 2.281 178.827 176.600 -0.091 0.000 0.989 19 E CA 1.336 57.684 56.400 -0.085 0.000 0.800 19 E CB -0.323 29.341 29.700 -0.060 0.000 0.746 19 E HN 0.426 nan 8.360 nan 0.000 0.452 20 A N 0.938 123.705 122.820 -0.087 0.000 1.933 20 A HA -0.085 4.236 4.320 0.002 0.000 0.218 20 A C 2.342 179.891 177.584 -0.058 0.000 1.175 20 A CA 1.773 53.772 52.037 -0.063 0.000 0.628 20 A CB -0.763 18.211 19.000 -0.044 0.000 0.814 20 A HN 0.287 nan 8.150 nan 0.000 0.444 21 A N -0.045 122.742 122.820 -0.055 0.000 1.898 21 A HA -0.043 4.278 4.320 0.002 0.000 0.216 21 A C 2.096 179.637 177.584 -0.073 0.000 1.181 21 A CA 1.446 53.463 52.037 -0.032 0.000 0.620 21 A CB -0.571 18.433 19.000 0.007 0.000 0.819 21 A HN 0.485 nan 8.150 nan 0.000 0.442 22 I N -0.418 120.085 120.570 -0.112 0.000 2.226 22 I HA -0.275 3.896 4.170 0.002 0.000 0.245 22 I C 2.698 178.681 176.117 -0.224 0.000 1.100 22 I CA 1.180 62.358 61.300 -0.203 0.000 1.374 22 I CB -0.314 37.520 38.000 -0.277 0.000 1.057 22 I HN 0.354 nan 8.210 nan 0.000 0.413 23 Q N 0.589 120.290 119.800 -0.164 0.000 2.119 23 Q HA -0.144 4.197 4.340 0.002 0.000 0.201 23 Q C 2.506 178.441 176.000 -0.108 0.000 0.972 23 Q CA 1.649 57.368 55.803 -0.139 0.000 0.847 23 Q CB -0.381 28.300 28.738 -0.095 0.000 0.903 23 Q HN 0.573 nan 8.270 nan 0.000 0.433 24 A N 1.517 124.287 122.820 -0.084 0.000 1.873 24 A HA -0.186 4.135 4.320 0.002 0.000 0.218 24 A C 2.385 179.926 177.584 -0.072 0.000 1.193 24 A CA 2.225 54.224 52.037 -0.063 0.000 0.629 24 A CB -0.836 18.140 19.000 -0.041 0.000 0.826 24 A HN 0.389 nan 8.150 nan 0.000 0.447 25 A N -0.446 122.322 122.820 -0.086 0.000 1.908 25 A HA -0.066 4.255 4.320 0.002 0.000 0.218 25 A C 2.201 179.722 177.584 -0.106 0.000 1.181 25 A CA 1.604 53.588 52.037 -0.089 0.000 0.627 25 A CB -0.635 18.311 19.000 -0.091 0.000 0.818 25 A HN 0.493 nan 8.150 nan 0.000 0.445 26 L N -0.943 120.195 121.223 -0.141 0.000 2.093 26 L HA -0.166 4.175 4.340 0.002 0.000 0.208 26 L C 3.108 179.921 176.870 -0.096 0.000 1.085 26 L CA 0.944 55.705 54.840 -0.133 0.000 0.755 26 L CB -0.623 41.332 42.059 -0.173 0.000 0.904 26 L HN 0.445 nan 8.230 nan 0.000 0.435 27 A N 0.392 123.160 122.820 -0.086 0.000 1.908 27 A HA -0.271 4.050 4.320 0.002 0.000 0.218 27 A C 2.360 179.904 177.584 -0.066 0.000 1.181 27 A CA 2.030 54.027 52.037 -0.067 0.000 0.627 27 A CB -0.487 18.478 19.000 -0.057 0.000 0.818 27 A HN 0.301 nan 8.150 nan 0.000 0.445 28 R N 0.195 120.655 120.500 -0.067 0.000 2.075 28 R HA 0.022 4.362 4.340 0.002 0.000 0.232 28 R C 2.154 178.405 176.300 -0.082 0.000 1.126 28 R CA 1.936 57.996 56.100 -0.066 0.000 0.963 28 R CB -1.042 29.224 30.300 -0.057 0.000 0.858 28 R HN 0.372 nan 8.270 nan 0.000 0.435 29 A N 1.557 124.321 122.820 -0.093 0.000 1.917 29 A HA -0.239 4.082 4.320 0.002 0.000 0.219 29 A C 2.050 179.550 177.584 -0.141 0.000 1.182 29 A CA 1.998 53.961 52.037 -0.122 0.000 0.633 29 A CB -0.673 18.256 19.000 -0.118 0.000 0.819 29 A HN 0.593 nan 8.150 nan 0.000 0.448 30 R N -0.461 119.973 120.500 -0.110 0.000 2.323 30 R HA 0.081 4.422 4.340 0.002 0.000 0.198 30 R C 1.393 177.631 176.300 -0.103 0.000 0.988 30 R CA 1.272 57.308 56.100 -0.107 0.000 1.041 30 R CB -0.242 30.013 30.300 -0.075 0.000 0.926 30 R HN 0.412 nan 8.270 nan 0.000 0.476 31 K N 0.485 120.828 120.400 -0.096 0.000 2.305 31 K HA 0.021 4.342 4.320 0.002 0.000 0.199 31 K C 0.800 177.342 176.600 -0.097 0.000 1.047 31 K CA 1.495 57.732 56.287 -0.084 0.000 0.976 31 K CB 0.552 33.011 32.500 -0.067 0.000 0.765 31 K HN 0.408 nan 8.250 nan 0.000 0.474 32 T N -2.467 112.011 114.554 -0.126 0.000 3.009 32 T HA 0.288 4.639 4.350 0.002 0.000 0.267 32 T C 0.311 174.893 174.700 -0.198 0.000 0.942 32 T CA -0.415 61.604 62.100 -0.134 0.000 0.883 32 T CB 0.266 69.063 68.868 -0.118 0.000 1.192 32 T HN -0.131 nan 8.240 nan 0.000 0.524 33 L N 1.967 123.028 121.223 -0.269 0.000 2.341 33 L HA 0.637 4.978 4.340 0.002 0.000 0.278 33 L C -0.126 176.550 176.870 -0.322 0.000 1.005 33 L CA -1.133 53.447 54.840 -0.433 0.000 0.818 33 L CB 2.131 43.746 42.059 -0.741 0.000 1.259 33 L HN -0.057 nan 8.230 nan 0.000 0.418 34 R N 1.642 121.970 120.500 -0.286 0.000 2.643 34 R HA 0.469 4.810 4.340 0.002 0.000 0.272 34 R C -0.431 175.781 176.300 -0.146 0.000 0.995 34 R CA -0.943 54.968 56.100 -0.316 0.000 1.032 34 R CB 0.780 30.788 30.300 -0.487 0.000 1.126 34 R HN 0.641 nan 8.270 nan 0.000 0.505 35 H N -0.349 118.764 119.070 0.072 0.000 2.886 35 H HA -0.140 4.416 4.556 0.001 0.000 0.294 35 H C -0.466 174.995 175.328 0.222 0.000 1.246 35 H CA 0.243 56.380 56.048 0.149 0.000 1.142 35 H CB -1.845 28.023 29.762 0.176 0.000 1.358 35 H HN 0.450 nan 8.280 nan 0.000 0.406 36 L N 1.062 122.408 121.223 0.205 0.000 2.499 36 L HA -0.012 4.329 4.340 0.002 0.000 0.273 36 L C 1.261 178.283 176.870 0.255 0.000 1.195 36 L CA 0.616 55.581 54.840 0.208 0.000 0.882 36 L CB 0.435 42.544 42.059 0.082 0.000 1.133 36 L HN 0.120 nan 8.230 nan 0.000 0.483 37 D N 1.513 122.096 120.400 0.305 0.000 2.626 37 D HA 0.108 4.749 4.640 0.002 0.000 0.274 37 D C -0.248 176.316 176.300 0.440 0.000 1.045 37 D CA 0.540 54.778 54.000 0.396 0.000 0.925 37 D CB 0.632 41.769 40.800 0.562 0.000 1.260 37 D HN 0.580 nan 8.370 nan 0.000 0.490 38 W N 0.909 122.294 121.300 0.141 0.000 3.005 38 W HA 0.552 5.212 4.660 0.001 0.000 0.343 38 W C -1.930 174.707 176.519 0.196 0.000 1.243 38 W CA -1.439 55.961 57.345 0.091 0.000 1.186 38 W CB 0.311 29.739 29.460 -0.053 0.000 1.453 38 W HN -0.176 nan 8.180 nan 0.000 0.575 39 F N -0.081 119.913 119.950 0.073 0.000 2.629 39 F HA 0.855 5.383 4.527 0.001 0.000 0.316 39 F C -1.071 174.815 175.800 0.144 0.000 1.081 39 F CA -1.531 56.434 58.000 -0.057 0.000 0.954 39 F CB 2.197 41.181 39.000 -0.028 0.000 1.337 39 F HN 0.465 nan 8.300 nan 0.000 0.474 40 E N 1.561 121.891 120.200 0.216 0.000 2.274 40 E HA 0.433 4.784 4.350 0.002 0.000 0.269 40 E C -1.600 175.119 176.600 0.200 0.000 0.891 40 E CA -1.039 55.451 56.400 0.150 0.000 0.784 40 E CB 2.945 32.753 29.700 0.180 0.000 1.225 40 E HN 0.525 nan 8.360 nan 0.000 0.412 41 V N 4.221 124.250 119.914 0.191 0.000 2.488 41 V HA 0.057 4.177 4.120 0.002 0.000 0.277 41 V C 1.019 177.175 176.094 0.104 0.000 1.046 41 V CA 0.084 62.484 62.300 0.167 0.000 0.986 41 V CB 0.972 32.895 31.823 0.165 0.000 0.989 41 V HN 0.658 nan 8.190 nan 0.000 0.475 42 K N 2.933 123.385 120.400 0.087 0.000 2.287 42 K HA 0.296 4.617 4.320 0.002 0.000 0.199 42 K C 0.124 176.756 176.600 0.054 0.000 1.061 42 K CA 0.480 56.806 56.287 0.065 0.000 0.976 42 K CB 0.830 33.365 32.500 0.058 0.000 0.898 42 K HN 0.769 nan 8.250 nan 0.000 0.492 43 E N 0.388 120.621 120.200 0.055 0.000 2.372 43 E HA 0.441 4.792 4.350 0.002 0.000 0.279 43 E C -1.095 175.538 176.600 0.055 0.000 0.946 43 E CA -0.460 55.970 56.400 0.049 0.000 0.769 43 E CB 2.610 32.334 29.700 0.041 0.000 1.230 43 E HN -0.080 nan 8.360 nan 0.000 0.442 44 I N 2.313 122.918 120.570 0.057 0.000 2.406 44 I HA 0.507 4.677 4.170 0.002 0.000 0.290 44 I C -0.224 175.934 176.117 0.068 0.000 0.999 44 I CA -0.480 60.862 61.300 0.070 0.000 1.124 44 I CB 1.164 39.210 38.000 0.076 0.000 1.289 44 I HN 0.425 nan 8.210 nan 0.000 0.441 45 R N 3.902 124.445 120.500 0.071 0.000 2.906 45 R HA 0.956 5.297 4.340 0.002 0.000 0.258 45 R C -0.561 175.769 176.300 0.049 0.000 1.156 45 R CA -1.314 54.817 56.100 0.051 0.000 0.996 45 R CB 1.653 31.971 30.300 0.030 0.000 1.259 45 R HN 0.701 nan 8.270 nan 0.000 0.462 46 G N -0.352 108.450 108.800 0.003 0.000 2.342 46 G HA2 0.418 4.379 3.960 0.002 0.000 0.297 46 G HA3 0.418 4.379 3.960 0.002 0.000 0.297 46 G C -1.352 173.508 174.900 -0.066 0.000 1.313 46 G CA -0.430 44.644 45.100 -0.045 0.000 0.830 46 G HN 0.694 nan 8.290 nan 0.000 0.506 47 T N -1.770 112.726 114.554 -0.097 0.000 2.950 47 T HA 0.798 5.149 4.350 0.002 0.000 0.288 47 T C -0.253 174.384 174.700 -0.105 0.000 1.035 47 T CA -0.727 61.325 62.100 -0.079 0.000 1.028 47 T CB 1.837 70.668 68.868 -0.061 0.000 1.109 47 T HN 0.566 nan 8.240 nan 0.000 0.514 48 I N 0.762 121.287 120.570 -0.075 0.000 2.474 48 I HA 0.652 4.823 4.170 0.002 0.000 0.294 48 I C 0.688 176.772 176.117 -0.056 0.000 1.005 48 I CA -0.867 60.389 61.300 -0.072 0.000 1.113 48 I CB 1.980 39.948 38.000 -0.053 0.000 1.289 48 I HN 0.974 nan 8.210 nan 0.000 0.436 49 G N 3.169 111.935 108.800 -0.057 0.000 3.209 49 G HA2 0.353 4.314 3.960 0.002 0.000 0.236 49 G HA3 0.353 4.314 3.960 0.002 0.000 0.236 49 G C 0.190 175.071 174.900 -0.032 0.000 1.329 49 G CA -0.264 44.811 45.100 -0.041 0.000 1.015 49 G HN 0.647 nan 8.290 nan 0.000 0.571 50 E N -0.427 119.759 120.200 -0.025 0.000 2.204 50 E HA 0.004 4.355 4.350 0.002 0.000 0.195 50 E C 1.898 178.488 176.600 -0.017 0.000 0.990 50 E CA 1.063 57.452 56.400 -0.018 0.000 0.821 50 E CB 0.067 29.759 29.700 -0.014 0.000 0.750 50 E HN 0.356 nan 8.360 nan 0.000 0.477 51 A N 0.307 123.114 122.820 -0.021 0.000 2.465 51 A HA 0.545 4.866 4.320 0.002 0.000 0.255 51 A C 0.973 178.544 177.584 -0.023 0.000 1.274 51 A CA 0.431 52.457 52.037 -0.017 0.000 0.920 51 A CB 0.121 19.113 19.000 -0.014 0.000 1.033 51 A HN 0.278 nan 8.150 nan 0.000 0.516 52 G N -0.950 107.829 108.800 -0.033 0.000 2.709 52 G HA2 -0.114 3.846 3.960 0.002 0.000 0.228 52 G HA3 -0.114 3.846 3.960 0.002 0.000 0.228 52 G C -0.091 174.758 174.900 -0.085 0.000 1.215 52 G CA -0.355 44.718 45.100 -0.045 0.000 1.003 52 G HN 0.808 nan 8.290 nan 0.000 0.584 53 V N 2.697 122.532 119.914 -0.131 0.000 2.557 53 V HA 0.220 4.341 4.120 0.002 0.000 0.301 53 V C 1.758 177.723 176.094 -0.214 0.000 1.026 53 V CA 1.760 63.899 62.300 -0.267 0.000 1.137 53 V CB 1.204 32.689 31.823 -0.563 0.000 0.917 53 V HN 0.855 nan 8.190 nan 0.000 0.484 54 K N 3.675 123.959 120.400 -0.194 0.000 2.054 54 K HA 0.082 4.403 4.320 0.002 0.000 0.207 54 K C 0.744 177.256 176.600 -0.148 0.000 1.031 54 K CA 0.698 56.907 56.287 -0.130 0.000 0.952 54 K CB 0.290 32.737 32.500 -0.087 0.000 0.775 54 K HN 0.905 nan 8.250 nan 0.000 0.447 55 E N -0.682 119.416 120.200 -0.170 0.000 2.317 55 E HA 0.144 4.495 4.350 0.002 0.000 0.270 55 E C -1.555 174.934 176.600 -0.186 0.000 0.885 55 E CA -0.839 55.487 56.400 -0.124 0.000 0.760 55 E CB 1.085 30.768 29.700 -0.029 0.000 1.227 55 E HN 0.016 nan 8.360 nan 0.000 0.434 56 Y N 1.150 121.447 120.300 -0.005 0.000 2.299 56 Y HA 0.258 4.809 4.550 0.001 0.000 0.326 56 Y C 0.113 176.010 175.900 -0.006 0.000 1.164 56 Y CA -0.163 57.935 58.100 -0.003 0.000 1.234 56 Y CB 1.648 40.106 38.460 -0.003 0.000 1.219 56 Y HN 0.408 nan 8.280 nan 0.000 0.497 57 Q N 2.114 122.003 119.800 0.148 0.000 2.290 57 Q HA 0.554 4.895 4.340 0.002 0.000 0.269 57 Q C -1.568 174.478 176.000 0.078 0.000 1.016 57 Q CA -0.784 55.068 55.803 0.082 0.000 0.754 57 Q CB 2.537 31.301 28.738 0.043 0.000 1.247 57 Q HN 0.395 nan 8.270 nan 0.000 0.451 58 V N 3.127 123.074 119.914 0.056 0.000 2.357 58 V HA 0.321 4.442 4.120 0.002 0.000 0.284 58 V C -0.165 175.949 176.094 0.033 0.000 1.018 58 V CA -0.768 61.559 62.300 0.045 0.000 0.841 58 V CB 1.657 33.495 31.823 0.026 0.000 0.991 58 V HN 0.532 nan 8.190 nan 0.000 0.437 59 V N 7.331 127.270 119.914 0.042 0.000 2.432 59 V HA 0.521 4.642 4.120 0.002 0.000 0.271 59 V C -0.072 176.055 176.094 0.055 0.000 1.046 59 V CA -0.229 62.095 62.300 0.039 0.000 0.945 59 V CB 1.023 32.869 31.823 0.039 0.000 0.992 59 V HN 0.775 nan 8.190 nan 0.000 0.471 60 L N 1.991 123.244 121.223 0.050 0.000 2.424 60 L HA 0.804 5.145 4.340 0.002 0.000 0.258 60 L C -0.706 176.201 176.870 0.063 0.000 0.995 60 L CA -0.883 54.007 54.840 0.084 0.000 0.821 60 L CB 2.484 44.608 42.059 0.109 0.000 1.383 60 L HN 0.407 nan 8.230 nan 0.000 0.410 61 E N 1.385 121.630 120.200 0.075 0.000 2.249 61 E HA 0.549 4.900 4.350 0.002 0.000 0.280 61 E C -1.145 175.432 176.600 -0.038 0.000 1.016 61 E CA -0.741 55.671 56.400 0.020 0.000 0.830 61 E CB 2.518 32.233 29.700 0.026 0.000 1.081 61 E HN 0.432 nan 8.360 nan 0.000 0.395 62 V N 2.469 122.334 119.914 -0.082 0.000 2.417 62 V HA 0.535 4.656 4.120 0.002 0.000 0.291 62 V C 0.303 176.211 176.094 -0.311 0.000 1.024 62 V CA -0.656 61.553 62.300 -0.151 0.000 0.861 62 V CB 1.824 33.635 31.823 -0.021 0.000 0.985 62 V HN 0.766 nan 8.190 nan 0.000 0.436 63 G N 4.356 112.627 108.800 -0.882 0.000 2.372 63 G HA2 0.773 4.734 3.960 0.002 0.000 0.323 63 G HA3 0.773 4.734 3.960 0.002 0.000 0.323 63 G C -1.141 173.501 174.900 -0.430 0.000 1.152 63 G CA -0.393 43.878 45.100 -1.382 0.000 0.906 63 G HN 0.704 nan 8.290 nan 0.000 0.460 64 F N -0.100 119.789 119.950 -0.102 0.000 2.619 64 F HA 0.691 5.218 4.527 0.000 0.000 0.308 64 F C -0.319 175.673 175.800 0.321 0.000 1.097 64 F CA -1.697 56.407 58.000 0.173 0.000 0.953 64 F CB 1.638 40.686 39.000 0.079 0.000 1.287 64 F HN 0.511 nan 8.300 nan 0.000 0.446 65 R N 2.661 123.395 120.500 0.389 0.000 2.491 65 R HA 0.481 4.822 4.340 0.002 0.000 0.283 65 R C -0.947 175.365 176.300 0.019 0.000 1.072 65 R CA -0.429 55.617 56.100 -0.089 0.000 1.048 65 R CB 0.569 30.717 30.300 -0.254 0.000 0.983 65 R HN 0.865 nan 8.270 nan 0.000 0.450 66 L N 3.891 125.031 121.223 -0.138 0.000 2.371 66 L HA 0.208 4.549 4.340 0.002 0.000 0.272 66 L C 0.386 177.214 176.870 -0.070 0.000 1.124 66 L CA -0.123 54.707 54.840 -0.017 0.000 0.816 66 L CB 1.227 43.255 42.059 -0.052 0.000 1.129 66 L HN 0.600 nan 8.230 nan 0.000 0.448 67 E N 1.135 121.343 120.200 0.014 0.000 2.331 67 E HA 0.196 4.546 4.350 0.002 0.000 0.272 67 E C 0.017 176.606 176.600 -0.018 0.000 1.036 67 E CA -0.276 56.113 56.400 -0.019 0.000 0.864 67 E CB 0.878 30.616 29.700 0.064 0.000 1.035 67 E HN 0.661 nan 8.360 nan 0.000 0.408 68 E N 2.471 122.650 120.200 -0.035 0.000 1.775 68 E HA 0.258 4.609 4.350 0.002 0.000 0.266 68 E C 0.201 176.797 176.600 -0.008 0.000 1.191 68 E CA 0.330 56.714 56.400 -0.028 0.000 1.048 68 E CB -0.475 29.204 29.700 -0.035 0.000 1.081 68 E HN 0.601 nan 8.360 nan 0.000 0.434 69 T N 0.000 114.555 114.554 0.002 0.000 0.000 69 T HA 0.000 4.351 4.350 0.002 0.000 0.000 69 T CA 0.000 62.107 62.100 0.012 0.000 0.000 69 T CB 0.000 68.882 68.868 0.024 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000