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 3i85_1_A DATA FIRST_RESID 23 DATA SEQUENCE AGTVFTTVED LGSKILLTcS LDDXXTEVTG HRWLKGGVVL KEDALPGQKT DATA SEQUENCE EFKVDSDDQW GEYScVFLPE PMGTANIQLH G 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.549 177.584 -0.058 0.000 1.274 23 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 23 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 24 G N -0.148 108.607 108.800 -0.075 0.000 2.781 24 G HA2 0.429 4.389 3.960 -0.001 0.000 0.468 24 G HA3 0.429 4.389 3.960 -0.001 0.000 0.468 24 G C -0.705 174.105 174.900 -0.151 0.000 1.186 24 G CA 0.061 45.096 45.100 -0.108 0.000 1.220 24 G HN 0.708 nan 8.290 nan 0.000 0.564 25 T N 1.586 116.021 114.554 -0.199 0.000 2.807 25 T HA 0.612 4.961 4.350 -0.001 0.000 0.279 25 T C 0.469 174.923 174.700 -0.410 0.000 0.993 25 T CA -0.530 61.377 62.100 -0.322 0.000 0.970 25 T CB 2.054 70.660 68.868 -0.436 0.000 0.950 25 T HN 0.783 nan 8.240 nan 0.000 0.441 26 V N 4.251 123.946 119.914 -0.364 0.000 2.461 26 V HA 0.416 4.535 4.120 -0.001 0.000 0.275 26 V C -0.482 175.416 176.094 -0.327 0.000 1.047 26 V CA -0.633 61.511 62.300 -0.259 0.000 0.955 26 V CB -0.028 31.750 31.823 -0.075 0.000 0.988 26 V HN 0.709 nan 8.190 nan 0.000 0.471 27 F N 2.908 122.864 119.950 0.009 0.000 2.408 27 F HA 0.534 5.061 4.527 -0.001 0.000 0.344 27 F C 0.921 176.766 175.800 0.075 0.000 1.112 27 F CA -0.445 57.576 58.000 0.034 0.000 1.096 27 F CB 1.762 40.775 39.000 0.021 0.000 1.129 27 F HN 0.555 nan 8.300 nan 0.000 0.486 28 T N -0.594 114.117 114.554 0.262 0.000 2.859 28 T HA 0.731 5.080 4.350 -0.001 0.000 0.281 28 T C -0.355 174.454 174.700 0.181 0.000 1.005 28 T CA -0.713 61.511 62.100 0.206 0.000 1.025 28 T CB 1.590 70.555 68.868 0.161 0.000 0.977 28 T HN 0.476 nan 8.240 nan 0.000 0.458 29 T N 1.932 116.584 114.554 0.163 0.000 2.886 29 T HA 0.637 4.986 4.350 -0.001 0.000 0.292 29 T C -0.599 174.155 174.700 0.090 0.000 1.012 29 T CA -0.773 61.394 62.100 0.112 0.000 0.982 29 T CB 1.541 70.465 68.868 0.093 0.000 1.018 29 T HN 1.057 nan 8.240 nan 0.000 0.451 30 V N 1.617 121.565 119.914 0.058 0.000 2.577 30 V HA 0.895 5.014 4.120 -0.001 0.000 0.303 30 V C -0.880 175.220 176.094 0.011 0.000 1.042 30 V CA -0.924 61.391 62.300 0.026 0.000 0.872 30 V CB 1.660 33.493 31.823 0.017 0.000 0.998 30 V HN 1.000 nan 8.190 nan 0.000 0.423 31 E N 2.733 122.928 120.200 -0.007 0.000 2.288 31 E HA 0.502 4.851 4.350 -0.001 0.000 0.268 31 E C -1.275 175.311 176.600 -0.023 0.000 0.885 31 E CA -0.865 55.529 56.400 -0.010 0.000 0.767 31 E CB 2.450 32.144 29.700 -0.009 0.000 1.220 31 E HN 0.652 nan 8.360 nan 0.000 0.427 32 D N 2.424 122.814 120.400 -0.016 0.000 2.351 32 D HA 0.156 4.795 4.640 -0.001 0.000 0.251 32 D C -0.495 175.789 176.300 -0.026 0.000 1.137 32 D CA -0.077 53.911 54.000 -0.020 0.000 0.879 32 D CB 0.907 41.701 40.800 -0.010 0.000 1.181 32 D HN 0.451 nan 8.370 nan 0.000 0.448 33 L N 3.937 125.140 121.223 -0.034 0.000 2.839 33 L HA 0.275 4.614 4.340 -0.001 0.000 0.259 33 L C 1.365 178.214 176.870 -0.034 0.000 1.369 33 L CA -0.455 54.362 54.840 -0.038 0.000 0.845 33 L CB 0.649 42.675 42.059 -0.056 0.000 1.181 33 L HN 0.737 nan 8.230 nan 0.000 0.529 34 G N 1.680 110.466 108.800 -0.024 0.000 3.274 34 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.313 34 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.313 34 G C 0.869 175.758 174.900 -0.017 0.000 1.295 34 G CA 0.814 45.902 45.100 -0.019 0.000 1.004 34 G HN 0.597 nan 8.290 nan 0.000 0.614 35 S N 0.614 116.301 115.700 -0.021 0.000 2.559 35 S HA 0.519 4.988 4.470 -0.001 0.000 0.226 35 S C 0.541 175.125 174.600 -0.026 0.000 1.000 35 S CA 0.833 59.023 58.200 -0.016 0.000 0.948 35 S CB 0.391 63.584 63.200 -0.011 0.000 0.870 35 S HN 0.753 nan 8.310 nan 0.000 0.497 36 K N 0.946 121.320 120.400 -0.043 0.000 2.318 36 K HA 0.566 4.885 4.320 -0.001 0.000 0.249 36 K C -1.306 175.250 176.600 -0.073 0.000 0.942 36 K CA -0.936 55.311 56.287 -0.066 0.000 0.808 36 K CB 1.393 33.837 32.500 -0.093 0.000 1.189 36 K HN 0.080 nan 8.250 nan 0.000 0.428 37 I N 2.769 123.283 120.570 -0.093 0.000 2.359 37 I HA 0.217 4.386 4.170 -0.001 0.000 0.294 37 I C -0.488 175.545 176.117 -0.140 0.000 0.987 37 I CA -0.986 60.256 61.300 -0.097 0.000 1.225 37 I CB 0.957 38.899 38.000 -0.096 0.000 1.366 37 I HN 0.448 nan 8.210 nan 0.000 0.466 38 L N 7.833 128.988 121.223 -0.113 0.000 2.257 38 L HA 0.442 4.781 4.340 -0.001 0.000 0.290 38 L C -0.624 176.185 176.870 -0.101 0.000 1.044 38 L CA -0.011 54.751 54.840 -0.130 0.000 0.810 38 L CB 0.334 42.335 42.059 -0.097 0.000 1.193 38 L HN 0.346 nan 8.230 nan 0.000 0.425 39 L N 5.058 126.191 121.223 -0.150 0.000 2.289 39 L HA 0.586 4.925 4.340 -0.001 0.000 0.285 39 L C -0.001 176.895 176.870 0.044 0.000 1.049 39 L CA -0.394 54.407 54.840 -0.066 0.000 0.804 39 L CB 1.326 43.286 42.059 -0.166 0.000 1.195 39 L HN 0.547 nan 8.230 nan 0.000 0.428 40 T N 1.205 115.871 114.554 0.186 0.000 2.876 40 T HA 0.467 4.816 4.350 -0.001 0.000 0.289 40 T C -0.889 174.017 174.700 0.343 0.000 1.014 40 T CA -0.343 61.911 62.100 0.257 0.000 0.986 40 T CB 1.796 70.752 68.868 0.147 0.000 1.021 40 T HN 0.541 nan 8.240 nan 0.000 0.458 41 c N 2.357 121.186 118.600 0.382 0.000 2.441 41 c HA 0.761 5.330 4.570 -0.001 0.000 0.318 41 c C -0.025 174.315 174.090 0.418 0.000 1.222 41 c CA -0.676 55.865 56.329 0.354 0.000 1.474 41 c CB 1.096 43.765 42.510 0.265 0.000 2.125 41 c HN 0.921 nan 8.230 nan 0.000 0.479 42 S N 2.776 118.670 115.700 0.324 0.000 2.519 42 S HA 0.605 5.074 4.470 -0.001 0.000 0.309 42 S C -0.771 173.836 174.600 0.012 0.000 1.100 42 S CA -0.485 57.851 58.200 0.227 0.000 1.059 42 S CB 1.388 64.707 63.200 0.198 0.000 1.008 42 S HN 0.629 nan 8.310 nan 0.000 0.478 43 L N 2.891 123.934 121.223 -0.299 0.000 2.276 43 L HA 0.508 4.847 4.340 -0.001 0.000 0.286 43 L C -0.483 176.257 176.870 -0.217 0.000 1.061 43 L CA -0.217 54.279 54.840 -0.574 0.000 0.807 43 L CB 0.835 42.133 42.059 -1.268 0.000 1.177 43 L HN 0.542 nan 8.230 nan 0.000 0.429 44 D N 4.618 124.937 120.400 -0.134 0.000 2.374 44 D HA 0.465 5.104 4.640 -0.001 0.000 0.240 44 D C 0.330 176.604 176.300 -0.044 0.000 1.229 44 D CA 1.745 55.736 54.000 -0.014 0.000 0.895 44 D CB -0.073 40.770 40.800 0.072 0.000 1.046 44 D HN 1.000 nan 8.370 nan 0.000 0.498 49 E N 1.899 122.095 120.200 -0.006 0.000 2.223 49 E HA 0.466 4.815 4.350 -0.001 0.000 0.282 49 E C -0.123 176.477 176.600 0.001 0.000 1.046 49 E CA -0.673 55.728 56.400 0.002 0.000 0.857 49 E CB 0.543 30.244 29.700 0.001 0.000 1.055 49 E HN 0.540 nan 8.360 nan 0.000 0.409 50 V N 2.401 122.324 119.914 0.014 0.000 2.567 50 V HA 0.311 4.431 4.120 -0.001 0.000 0.289 50 V C 0.818 176.886 176.094 -0.043 0.000 1.049 50 V CA 0.157 62.455 62.300 -0.004 0.000 0.969 50 V CB 1.242 33.099 31.823 0.056 0.000 0.995 50 V HN 0.836 nan 8.190 nan 0.000 0.471 51 T N 0.013 114.515 114.554 -0.086 0.000 2.985 51 T HA 0.629 4.978 4.350 -0.001 0.000 0.254 51 T C 0.738 175.374 174.700 -0.107 0.000 1.021 51 T CA 0.419 62.478 62.100 -0.068 0.000 0.957 51 T CB 0.134 68.977 68.868 -0.042 0.000 1.047 51 T HN 1.742 nan 8.240 nan 0.000 0.511 52 G N -0.172 108.477 108.800 -0.252 0.000 2.322 52 G HA2 0.525 4.484 3.960 -0.001 0.000 0.295 52 G HA3 0.525 4.484 3.960 -0.001 0.000 0.295 52 G C -2.236 172.311 174.900 -0.589 0.000 1.369 52 G CA -0.997 43.934 45.100 -0.282 0.000 0.821 52 G HN 0.449 nan 8.290 nan 0.000 0.536 53 H N -1.011 118.012 119.070 -0.078 0.000 2.946 53 H HA 0.897 5.453 4.556 -0.001 0.000 0.365 53 H C -0.100 175.144 175.328 -0.140 0.000 1.197 53 H CA -0.779 55.144 56.048 -0.208 0.000 1.131 53 H CB 2.267 31.852 29.762 -0.294 0.000 1.849 53 H HN 0.642 nan 8.280 nan 0.000 0.555 54 R N 0.742 121.172 120.500 -0.116 0.000 2.584 54 R HA 0.414 4.753 4.340 -0.001 0.000 0.276 54 R C -2.144 174.024 176.300 -0.219 0.000 1.046 54 R CA -0.686 55.369 56.100 -0.075 0.000 0.906 54 R CB 1.508 31.759 30.300 -0.081 0.000 1.215 54 R HN 0.630 nan 8.270 nan 0.000 0.449 55 W N 4.928 126.176 121.300 -0.086 0.000 2.632 55 W HA 0.538 5.198 4.660 -0.001 0.000 0.328 55 W C -0.988 175.412 176.519 -0.199 0.000 1.044 55 W CA -0.678 56.564 57.345 -0.171 0.000 1.225 55 W CB 1.763 31.059 29.460 -0.274 0.000 1.396 55 W HN 0.111 nan 8.180 nan 0.000 0.499 56 L N 2.932 124.166 121.223 0.019 0.000 2.381 56 L HA 0.549 4.888 4.340 -0.001 0.000 0.268 56 L C -0.380 176.379 176.870 -0.184 0.000 0.997 56 L CA -1.302 53.489 54.840 -0.081 0.000 0.818 56 L CB 1.764 43.768 42.059 -0.092 0.000 1.310 56 L HN 0.431 nan 8.230 nan 0.000 0.416 57 K N 0.334 120.555 120.400 -0.299 0.000 2.270 57 K HA 0.592 4.911 4.320 -0.001 0.000 0.255 57 K C 0.672 177.066 176.600 -0.343 0.000 0.936 57 K CA 0.311 56.277 56.287 -0.535 0.000 0.809 57 K CB 2.007 33.999 32.500 -0.846 0.000 1.131 57 K HN 0.742 nan 8.250 nan 0.000 0.427 58 G N 2.814 111.420 108.800 -0.323 0.000 2.665 58 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.326 58 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.326 58 G C 0.629 175.454 174.900 -0.125 0.000 1.231 58 G CA 0.427 45.424 45.100 -0.173 0.000 0.992 58 G HN 0.838 nan 8.290 nan 0.000 0.549 59 G N -0.791 107.956 108.800 -0.089 0.000 3.277 59 G HA2 0.524 4.483 3.960 -0.001 0.000 0.243 59 G HA3 0.524 4.483 3.960 -0.001 0.000 0.243 59 G C 0.133 174.995 174.900 -0.064 0.000 1.107 59 G CA 1.017 46.077 45.100 -0.067 0.000 0.771 59 G HN 1.223 nan 8.290 nan 0.000 0.544 60 V N 1.417 121.283 119.914 -0.080 0.000 2.427 60 V HA 0.342 4.461 4.120 -0.001 0.000 0.286 60 V C 0.326 176.382 176.094 -0.063 0.000 1.034 60 V CA -1.058 61.206 62.300 -0.061 0.000 0.893 60 V CB 1.759 33.549 31.823 -0.054 0.000 0.982 60 V HN -0.052 nan 8.190 nan 0.000 0.452 61 V N 5.974 125.867 119.914 -0.034 0.000 2.485 61 V HA 0.053 4.172 4.120 -0.001 0.000 0.287 61 V C 0.929 177.026 176.094 0.005 0.000 1.022 61 V CA 0.172 62.464 62.300 -0.013 0.000 1.067 61 V CB 0.632 32.455 31.823 0.001 0.000 0.967 61 V HN 0.710 nan 8.190 nan 0.000 0.479 62 L N 3.896 125.129 121.223 0.016 0.000 2.286 62 L HA 0.338 4.677 4.340 -0.001 0.000 0.203 62 L C 0.934 177.892 176.870 0.145 0.000 1.068 62 L CA 1.354 56.232 54.840 0.063 0.000 0.811 62 L CB -0.205 41.857 42.059 0.006 0.000 0.989 62 L HN 0.666 nan 8.230 nan 0.000 0.467 63 K N -0.427 120.083 120.400 0.183 0.000 2.477 63 K HA 0.493 4.812 4.320 -0.001 0.000 0.255 63 K C -1.279 175.435 176.600 0.190 0.000 0.952 63 K CA -0.572 55.850 56.287 0.226 0.000 0.826 63 K CB 2.188 34.904 32.500 0.359 0.000 1.331 63 K HN -0.050 nan 8.250 nan 0.000 0.437 64 E N 2.251 122.541 120.200 0.150 0.000 2.352 64 E HA 0.226 4.575 4.350 -0.001 0.000 0.280 64 E C -1.966 174.700 176.600 0.112 0.000 0.930 64 E CA -0.625 55.846 56.400 0.118 0.000 0.765 64 E CB 1.443 31.183 29.700 0.066 0.000 1.219 64 E HN 0.684 nan 8.360 nan 0.000 0.434 65 D N 1.585 122.059 120.400 0.123 0.000 2.531 65 D HA 0.587 5.226 4.640 -0.001 0.000 0.244 65 D C -1.008 175.346 176.300 0.089 0.000 1.090 65 D CA -0.836 53.234 54.000 0.117 0.000 0.989 65 D CB 1.548 42.442 40.800 0.156 0.000 1.433 65 D HN 0.359 nan 8.370 nan 0.000 0.492 66 A N 0.588 123.453 122.820 0.075 0.000 3.113 66 A HA 0.493 4.812 4.320 -0.001 0.000 0.307 66 A C -0.693 176.928 177.584 0.062 0.000 1.025 66 A CA -0.573 51.490 52.037 0.043 0.000 1.012 66 A CB -0.685 18.332 19.000 0.027 0.000 1.085 66 A HN 0.431 nan 8.150 nan 0.000 0.519 67 L N 0.759 122.054 121.223 0.120 0.000 2.334 67 L HA 0.511 4.850 4.340 -0.001 0.000 0.276 67 L C -2.240 174.740 176.870 0.183 0.000 1.014 67 L CA -2.388 52.546 54.840 0.155 0.000 0.815 67 L CB 2.153 44.335 42.059 0.204 0.000 1.268 67 L HN 0.179 nan 8.230 nan 0.000 0.428 68 P HA 0.397 nan 4.420 nan 0.000 0.307 68 P C -0.429 177.053 177.300 0.304 0.000 1.306 68 P CA -0.246 62.947 63.100 0.155 0.000 0.742 68 P CB 0.607 32.366 31.700 0.099 0.000 1.349 69 G N -0.912 108.052 108.800 0.273 0.000 3.187 69 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.682 69 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.682 69 G C 0.099 175.258 174.900 0.431 0.000 1.266 69 G CA -0.574 44.705 45.100 0.297 0.000 0.902 69 G HN 0.362 nan 8.290 nan 0.000 0.589 70 Q N 0.414 120.375 119.800 0.268 0.000 2.482 70 Q HA 0.042 4.381 4.340 -0.001 0.000 0.209 70 Q C 0.983 177.186 176.000 0.339 0.000 0.961 70 Q CA 0.809 56.743 55.803 0.218 0.000 0.945 70 Q CB 0.509 29.285 28.738 0.063 0.000 1.012 70 Q HN 0.591 nan 8.270 nan 0.000 0.515 71 K N 0.282 120.887 120.400 0.341 0.000 2.316 71 K HA 0.416 4.735 4.320 -0.001 0.000 0.251 71 K C -1.233 175.428 176.600 0.101 0.000 0.934 71 K CA -0.217 56.235 56.287 0.274 0.000 0.802 71 K CB 2.072 34.666 32.500 0.157 0.000 1.171 71 K HN -0.180 nan 8.250 nan 0.000 0.426 72 T N 2.031 116.645 114.554 0.100 0.000 2.993 72 T HA 0.351 4.700 4.350 -0.001 0.000 0.312 72 T C -1.765 173.122 174.700 0.311 0.000 1.115 72 T CA -0.652 61.440 62.100 -0.013 0.000 1.027 72 T CB 1.074 69.725 68.868 -0.361 0.000 1.116 72 T HN 0.641 nan 8.240 nan 0.000 0.464 73 E N 2.285 122.615 120.200 0.217 0.000 2.277 73 E HA 0.652 5.001 4.350 -0.001 0.000 0.266 73 E C -1.640 174.797 176.600 -0.271 0.000 0.901 73 E CA -0.883 55.553 56.400 0.059 0.000 0.782 73 E CB 2.526 32.205 29.700 -0.035 0.000 1.228 73 E HN 0.460 nan 8.360 nan 0.000 0.424 74 F N 1.471 120.963 119.950 -0.764 0.000 2.617 74 F HA 0.311 4.837 4.527 -0.001 0.000 0.325 74 F C -0.800 174.644 175.800 -0.592 0.000 1.179 74 F CA -0.755 56.680 58.000 -0.941 0.000 0.965 74 F CB 1.401 39.334 39.000 -1.779 0.000 1.232 74 F HN 0.183 nan 8.300 nan 0.000 0.461 75 K N 5.121 125.025 120.400 -0.828 0.000 2.312 75 K HA 0.578 4.897 4.320 -0.001 0.000 0.287 75 K C -1.320 174.951 176.600 -0.548 0.000 1.062 75 K CA -0.397 55.566 56.287 -0.541 0.000 0.934 75 K CB 1.047 33.294 32.500 -0.422 0.000 1.027 75 K HN 0.480 nan 8.250 nan 0.000 0.478 76 V N 4.490 124.216 119.914 -0.312 0.000 2.384 76 V HA 0.114 4.233 4.120 -0.001 0.000 0.287 76 V C -0.255 175.772 176.094 -0.111 0.000 1.020 76 V CA -0.978 61.205 62.300 -0.195 0.000 0.850 76 V CB 1.515 33.188 31.823 -0.248 0.000 0.987 76 V HN 0.787 nan 8.190 nan 0.000 0.436 77 D N 2.491 122.857 120.400 -0.057 0.000 2.362 77 D HA 0.108 4.747 4.640 -0.001 0.000 0.242 77 D C 1.469 177.789 176.300 0.032 0.000 1.132 77 D CA 0.353 54.342 54.000 -0.017 0.000 0.907 77 D CB 1.559 42.359 40.800 0.000 0.000 1.195 77 D HN 0.668 nan 8.370 nan 0.000 0.429 78 S N 0.958 116.677 115.700 0.031 0.000 2.402 78 S HA -0.231 4.238 4.470 -0.001 0.000 0.233 78 S C 1.260 175.925 174.600 0.108 0.000 1.030 78 S CA 1.072 59.306 58.200 0.057 0.000 1.003 78 S CB -0.008 63.213 63.200 0.036 0.000 0.813 78 S HN 0.429 nan 8.310 nan 0.000 0.477 79 D N 2.513 122.984 120.400 0.118 0.000 2.097 79 D HA -0.068 4.571 4.640 -0.001 0.000 0.197 79 D C 1.112 177.613 176.300 0.334 0.000 0.984 79 D CA 1.481 55.585 54.000 0.173 0.000 0.826 79 D CB -0.369 40.514 40.800 0.138 0.000 0.973 79 D HN 0.678 nan 8.370 nan 0.000 0.460 80 D N 0.356 120.931 120.400 0.292 0.000 2.336 80 D HA -0.047 4.592 4.640 -0.001 0.000 0.228 80 D C 0.247 176.637 176.300 0.150 0.000 1.120 80 D CA 0.010 54.190 54.000 0.301 0.000 0.839 80 D CB -0.547 40.362 40.800 0.183 0.000 0.932 80 D HN 0.247 nan 8.370 nan 0.000 0.509 81 Q N 1.161 121.120 119.800 0.265 0.000 2.639 81 Q HA 0.113 4.452 4.340 -0.001 0.000 0.301 81 Q C -0.417 175.755 176.000 0.286 0.000 1.029 81 Q CA -0.121 55.791 55.803 0.182 0.000 0.936 81 Q CB -0.158 28.656 28.738 0.126 0.000 1.354 81 Q HN 0.466 nan 8.270 nan 0.000 0.417 82 W N -1.351 120.055 121.300 0.177 0.000 3.083 82 W HA 0.672 5.331 4.660 -0.002 0.000 0.333 82 W C -0.034 176.580 176.519 0.158 0.000 1.217 82 W CA -0.548 56.876 57.345 0.132 0.000 1.170 82 W CB 0.166 29.672 29.460 0.077 0.000 1.437 82 W HN 0.274 nan 8.180 nan 0.000 0.557 83 G N 1.246 110.167 108.800 0.202 0.000 2.660 83 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.247 83 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.247 83 G C -1.443 173.438 174.900 -0.032 0.000 1.328 83 G CA -0.216 44.873 45.100 -0.019 0.000 0.884 83 G HN 0.971 nan 8.290 nan 0.000 0.531 84 E N -0.290 119.822 120.200 -0.148 0.000 2.129 84 E HA 0.626 4.975 4.350 -0.001 0.000 0.268 84 E C -0.922 175.578 176.600 -0.167 0.000 0.900 84 E CA -0.722 55.644 56.400 -0.057 0.000 0.755 84 E CB 0.595 30.275 29.700 -0.033 0.000 1.117 84 E HN 0.462 nan 8.360 nan 0.000 0.410 85 Y N 1.687 121.964 120.300 -0.039 0.000 2.376 85 Y HA 0.432 4.982 4.550 -0.000 0.000 0.325 85 Y C 0.210 176.135 175.900 0.042 0.000 1.199 85 Y CA -0.446 57.653 58.100 -0.002 0.000 1.206 85 Y CB 2.163 40.648 38.460 0.042 0.000 1.229 85 Y HN 0.343 nan 8.280 nan 0.000 0.480 86 S N 1.399 117.183 115.700 0.140 0.000 2.571 86 S HA 0.521 4.990 4.470 -0.001 0.000 0.284 86 S C -1.132 173.272 174.600 -0.327 0.000 1.128 86 S CA -0.861 57.303 58.200 -0.060 0.000 0.970 86 S CB 0.497 63.642 63.200 -0.092 0.000 1.039 86 S HN 0.779 nan 8.310 nan 0.000 0.485 87 c N 1.912 120.137 118.600 -0.626 0.000 2.391 87 c HA 0.976 5.545 4.570 -0.001 0.000 0.339 87 c C -0.281 173.453 174.090 -0.594 0.000 1.205 87 c CA -0.719 54.915 56.329 -1.158 0.000 1.937 87 c CB -0.054 41.532 42.510 -1.539 0.000 2.341 87 c HN 0.540 nan 8.230 nan 0.000 0.516 88 V N 2.461 122.012 119.914 -0.605 0.000 2.638 88 V HA 0.508 4.627 4.120 -0.001 0.000 0.306 88 V C -0.846 175.024 176.094 -0.374 0.000 1.052 88 V CA -0.108 62.006 62.300 -0.310 0.000 0.885 88 V CB 1.544 33.240 31.823 -0.212 0.000 0.999 88 V HN 0.814 nan 8.190 nan 0.000 0.424 89 F N 4.724 124.602 119.950 -0.119 0.000 2.420 89 F HA 0.650 5.176 4.527 -0.002 0.000 0.342 89 F C 0.082 175.799 175.800 -0.138 0.000 1.113 89 F CA -0.536 57.398 58.000 -0.111 0.000 1.059 89 F CB 1.433 40.396 39.000 -0.062 0.000 1.128 89 F HN 0.174 nan 8.300 nan 0.000 0.475 90 L N 5.487 126.673 121.223 -0.062 0.000 2.307 90 L HA 0.567 4.906 4.340 -0.001 0.000 0.284 90 L C -2.462 174.380 176.870 -0.046 0.000 1.023 90 L CA -1.980 52.822 54.840 -0.063 0.000 0.810 90 L CB 1.630 43.630 42.059 -0.098 0.000 1.231 90 L HN 0.359 nan 8.230 nan 0.000 0.423 91 P HA 0.250 nan 4.420 nan 0.000 0.283 91 P C -0.861 176.425 177.300 -0.024 0.000 1.278 91 P CA -0.863 62.224 63.100 -0.021 0.000 0.834 91 P CB 0.719 32.410 31.700 -0.016 0.000 1.150 92 E N 1.030 121.219 120.200 -0.018 0.000 2.508 92 E HA 0.039 4.388 4.350 -0.001 0.000 0.266 92 E C -1.831 174.761 176.600 -0.014 0.000 1.010 92 E CA -0.588 55.803 56.400 -0.015 0.000 0.955 92 E CB -0.911 28.782 29.700 -0.011 0.000 0.946 92 E HN 0.295 nan 8.360 nan 0.000 0.454 93 P HA -0.039 nan 4.420 nan 0.000 0.269 93 P C 0.050 177.344 177.300 -0.010 0.000 1.217 93 P CA 0.351 63.444 63.100 -0.011 0.000 0.783 93 P CB 0.369 32.064 31.700 -0.009 0.000 0.898 94 M N -0.741 118.853 119.600 -0.010 0.000 2.509 94 M HA 0.365 4.844 4.480 -0.001 0.000 0.250 94 M C 0.614 176.909 176.300 -0.007 0.000 1.132 94 M CA 0.464 55.759 55.300 -0.009 0.000 1.080 94 M CB 0.219 32.813 32.600 -0.009 0.000 1.408 94 M HN 0.247 nan 8.290 nan 0.000 0.484 95 G N -0.204 108.592 108.800 -0.006 0.000 2.702 95 G HA2 0.572 4.531 3.960 -0.001 0.000 0.296 95 G HA3 0.572 4.531 3.960 -0.001 0.000 0.296 95 G C -1.653 173.244 174.900 -0.005 0.000 1.463 95 G CA -0.393 44.704 45.100 -0.005 0.000 0.890 95 G HN 0.008 nan 8.290 nan 0.000 0.534 96 T N -0.298 114.254 114.554 -0.004 0.000 3.041 96 T HA 0.782 5.131 4.350 -0.001 0.000 0.321 96 T C -0.469 174.230 174.700 -0.002 0.000 1.184 96 T CA 0.221 62.319 62.100 -0.003 0.000 1.050 96 T CB 1.687 70.553 68.868 -0.004 0.000 1.159 96 T HN 1.590 nan 8.240 nan 0.000 0.469 97 A N 2.978 125.797 122.820 -0.002 0.000 2.515 97 A HA 0.891 5.210 4.320 -0.001 0.000 0.296 97 A C -1.295 176.288 177.584 -0.002 0.000 1.094 97 A CA -0.927 51.110 52.037 -0.001 0.000 0.718 97 A CB 1.297 20.297 19.000 0.001 0.000 1.307 97 A HN 0.656 nan 8.150 nan 0.000 0.408 98 N N 0.869 119.568 118.700 -0.002 0.000 2.392 98 N HA 0.516 5.255 4.740 -0.001 0.000 0.283 98 N C -1.241 174.267 175.510 -0.003 0.000 1.003 98 N CA -0.119 52.928 53.050 -0.004 0.000 0.892 98 N CB 1.550 40.033 38.487 -0.006 0.000 1.193 98 N HN 0.560 nan 8.380 nan 0.000 0.487 99 I N 1.493 122.060 120.570 -0.006 0.000 2.354 99 I HA 0.163 4.332 4.170 -0.001 0.000 0.292 99 I C 0.084 176.189 176.117 -0.019 0.000 0.989 99 I CA -0.772 60.527 61.300 -0.002 0.000 1.188 99 I CB 1.583 39.585 38.000 0.003 0.000 1.342 99 I HN 0.207 nan 8.210 nan 0.000 0.457 100 Q N 6.467 126.255 119.800 -0.020 0.000 2.398 100 Q HA 0.400 4.739 4.340 -0.001 0.000 0.251 100 Q C -1.251 174.657 176.000 -0.152 0.000 0.999 100 Q CA -0.375 55.371 55.803 -0.094 0.000 0.874 100 Q CB 0.810 29.498 28.738 -0.083 0.000 1.215 100 Q HN 0.431 nan 8.270 nan 0.000 0.470 101 L N 3.085 124.196 121.223 -0.187 0.000 2.431 101 L HA 0.393 4.732 4.340 -0.001 0.000 0.260 101 L C -0.249 176.384 176.870 -0.395 0.000 1.098 101 L CA -0.316 54.447 54.840 -0.129 0.000 0.800 101 L CB 0.820 42.856 42.059 -0.039 0.000 1.210 101 L HN 0.764 nan 8.230 nan 0.000 0.465 102 H N -0.125 118.945 119.070 0.001 0.000 2.439 102 H HA 0.482 5.037 4.556 -0.001 0.000 0.228 102 H C 0.641 175.969 175.328 0.001 0.000 1.423 102 H CA 0.098 56.146 56.048 0.001 0.000 1.386 102 H CB 0.454 30.216 29.762 0.001 0.000 1.641 102 H HN 0.809 nan 8.280 nan 0.000 0.508 103 G N 0.000 108.834 108.800 0.057 0.000 0.000 103 G HA2 0.000 3.959 3.960 -0.001 0.000 0.000 103 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 103 G CA 0.000 45.125 45.100 0.041 0.000 0.000 103 G HN 0.000 nan 8.290 nan 0.000 0.000