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 1fxi_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASYKVTLKTP DGDNVITVPD DEYILDVAEE EGLDLPYSCR AGACSTCAGK DATA SEQUENCE LVSGPAPDED QSFLDDDQIQ AGYILTCVAY PTGDCVIETH KEEALY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.315 177.584 -0.448 0.000 1.274 1 A CA 0.000 51.868 52.037 -0.281 0.000 0.836 1 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 2 S N -0.471 114.710 115.700 -0.865 0.000 2.551 2 S HA 0.448 4.918 4.470 -0.000 0.000 0.325 2 S C -1.753 172.415 174.600 -0.721 0.000 0.963 2 S CA -0.578 57.254 58.200 -0.613 0.000 0.876 2 S CB 0.091 63.123 63.200 -0.279 0.000 1.132 2 S HN 0.404 nan 8.310 nan 0.000 0.458 3 Y N 1.930 122.232 120.300 0.004 0.000 2.409 3 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 3 Y C 0.452 176.358 175.900 0.010 0.000 1.033 3 Y CA -1.339 56.766 58.100 0.007 0.000 1.094 3 Y CB 0.868 39.336 38.460 0.012 0.000 1.210 3 Y HN 0.305 nan 8.280 nan 0.000 0.456 4 K N 2.696 123.203 120.400 0.178 0.000 2.382 4 K HA 0.257 4.577 4.320 -0.000 0.000 0.286 4 K C -0.583 176.080 176.600 0.104 0.000 1.062 4 K CA -0.194 56.154 56.287 0.103 0.000 1.000 4 K CB 0.974 33.524 32.500 0.085 0.000 0.954 4 K HN 0.498 nan 8.250 nan 0.000 0.470 5 V N 3.332 123.295 119.914 0.081 0.000 2.380 5 V HA 0.227 4.347 4.120 -0.000 0.000 0.286 5 V C -0.795 175.325 176.094 0.043 0.000 1.015 5 V CA -0.444 61.893 62.300 0.061 0.000 0.834 5 V CB 1.352 33.215 31.823 0.067 0.000 1.009 5 V HN 0.794 nan 8.190 nan 0.000 0.428 6 T N 8.089 122.662 114.554 0.032 0.000 2.743 6 T HA 0.599 4.949 4.350 -0.000 0.000 0.293 6 T C -0.200 174.514 174.700 0.024 0.000 0.945 6 T CA -0.372 61.744 62.100 0.027 0.000 1.030 6 T CB 0.761 69.642 68.868 0.022 0.000 0.912 6 T HN 0.628 nan 8.240 nan 0.000 0.483 7 L N 2.716 123.956 121.223 0.029 0.000 2.307 7 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 7 L C 0.223 177.116 176.870 0.038 0.000 1.023 7 L CA -0.980 53.880 54.840 0.033 0.000 0.810 7 L CB 1.107 43.189 42.059 0.038 0.000 1.231 7 L HN 0.488 nan 8.230 nan 0.000 0.423 8 K N 2.985 123.409 120.400 0.040 0.000 2.419 8 K HA 0.347 4.667 4.320 -0.000 0.000 0.244 8 K C -0.359 176.279 176.600 0.063 0.000 1.045 8 K CA -0.345 55.966 56.287 0.040 0.000 1.004 8 K CB 1.230 33.745 32.500 0.026 0.000 1.376 8 K HN 0.696 nan 8.250 nan 0.000 0.460 9 T N -1.047 113.554 114.554 0.077 0.000 2.944 9 T HA 0.276 4.626 4.350 -0.000 0.000 0.284 9 T C -1.835 172.888 174.700 0.039 0.000 1.010 9 T CA -2.116 60.052 62.100 0.114 0.000 1.025 9 T CB 1.331 70.302 68.868 0.172 0.000 1.079 9 T HN 0.049 nan 8.240 nan 0.000 0.516 10 P HA -0.115 nan 4.420 nan 0.000 0.217 10 P C 0.431 177.706 177.300 -0.040 0.000 1.148 10 P CA 1.288 64.340 63.100 -0.081 0.000 0.834 10 P CB -0.100 31.467 31.700 -0.222 0.000 0.783 11 D N -1.625 118.767 120.400 -0.014 0.000 2.249 11 D HA 0.274 4.914 4.640 -0.000 0.000 0.205 11 D C 1.244 177.551 176.300 0.012 0.000 0.962 11 D CA 1.013 55.015 54.000 0.003 0.000 0.860 11 D CB -0.076 40.736 40.800 0.021 0.000 0.955 11 D HN 0.229 nan 8.370 nan 0.000 0.505 12 G N -0.689 108.124 108.800 0.021 0.000 2.316 12 G HA2 0.120 4.080 3.960 -0.000 0.000 0.296 12 G HA3 0.120 4.080 3.960 -0.000 0.000 0.296 12 G C -2.061 172.857 174.900 0.029 0.000 1.399 12 G CA -0.908 44.205 45.100 0.022 0.000 0.833 12 G HN -0.155 nan 8.290 nan 0.000 0.565 13 D N 1.075 121.490 120.400 0.024 0.000 2.380 13 D HA 0.262 4.902 4.640 -0.000 0.000 0.230 13 D C -0.237 176.078 176.300 0.026 0.000 1.154 13 D CA 0.222 54.237 54.000 0.025 0.000 0.859 13 D CB 0.830 41.641 40.800 0.018 0.000 1.045 13 D HN 0.329 nan 8.370 nan 0.000 0.495 14 N N 0.827 119.546 118.700 0.031 0.000 2.372 14 N HA 0.316 5.056 4.740 -0.000 0.000 0.291 14 N C -0.805 174.723 175.510 0.030 0.000 1.024 14 N CA -0.725 52.343 53.050 0.030 0.000 0.873 14 N CB 2.216 40.724 38.487 0.035 0.000 1.206 14 N HN 0.023 nan 8.380 nan 0.000 0.486 15 V N 3.925 123.855 119.914 0.027 0.000 2.333 15 V HA 0.350 4.469 4.120 -0.000 0.000 0.274 15 V C 0.295 176.407 176.094 0.030 0.000 1.028 15 V CA -0.751 61.567 62.300 0.029 0.000 0.851 15 V CB 0.324 32.163 31.823 0.026 0.000 1.000 15 V HN 0.513 nan 8.190 nan 0.000 0.456 16 I N 2.877 123.468 120.570 0.035 0.000 2.822 16 I HA 0.806 4.976 4.170 -0.000 0.000 0.312 16 I C -0.070 176.072 176.117 0.041 0.000 1.011 16 I CA -0.645 60.676 61.300 0.035 0.000 1.105 16 I CB 1.896 39.917 38.000 0.036 0.000 1.291 16 I HN 0.505 nan 8.210 nan 0.000 0.474 17 T N 4.256 118.831 114.554 0.034 0.000 2.885 17 T HA 0.700 5.050 4.350 -0.000 0.000 0.285 17 T C -0.598 174.122 174.700 0.034 0.000 1.019 17 T CA -0.525 61.593 62.100 0.030 0.000 1.010 17 T CB 1.658 70.528 68.868 0.003 0.000 1.022 17 T HN 0.967 nan 8.240 nan 0.000 0.466 18 V N 2.554 122.495 119.914 0.045 0.000 2.775 18 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 18 V C -3.264 172.857 176.094 0.046 0.000 1.226 18 V CA -2.360 59.974 62.300 0.055 0.000 0.934 18 V CB 2.152 34.030 31.823 0.091 0.000 1.056 18 V HN 0.575 nan 8.190 nan 0.000 0.436 19 P HA 0.202 nan 4.420 nan 0.000 0.268 19 P C 0.770 178.089 177.300 0.031 0.000 1.205 19 P CA 0.354 63.423 63.100 -0.052 0.000 0.771 19 P CB 0.510 32.171 31.700 -0.065 0.000 0.858 20 D N 2.085 122.520 120.400 0.058 0.000 2.347 20 D HA -0.253 4.387 4.640 -0.000 0.000 0.208 20 D C 0.084 176.338 176.300 -0.076 0.000 0.994 20 D CA 1.634 55.713 54.000 0.132 0.000 0.924 20 D CB -0.460 40.426 40.800 0.145 0.000 0.892 20 D HN 0.475 nan 8.370 nan 0.000 0.471 21 D N -0.855 119.448 120.400 -0.160 0.000 2.462 21 D HA 0.170 4.810 4.640 -0.000 0.000 0.221 21 D C 0.134 176.316 176.300 -0.196 0.000 1.173 21 D CA -0.507 53.262 54.000 -0.385 0.000 0.831 21 D CB 0.073 40.667 40.800 -0.343 0.000 1.001 21 D HN 0.343 nan 8.370 nan 0.000 0.499 22 E N -0.290 119.917 120.200 0.012 0.000 2.235 22 E HA 0.280 4.630 4.350 -0.000 0.000 0.265 22 E C -0.868 175.851 176.600 0.198 0.000 0.940 22 E CA -0.947 55.470 56.400 0.028 0.000 0.819 22 E CB 1.098 30.804 29.700 0.011 0.000 1.206 22 E HN -0.085 nan 8.360 nan 0.000 0.409 23 Y N 2.506 122.887 120.300 0.136 0.000 2.425 23 Y HA 0.058 4.608 4.550 -0.000 0.000 0.331 23 Y C 1.432 177.338 175.900 0.010 0.000 1.157 23 Y CA -0.260 57.853 58.100 0.022 0.000 1.372 23 Y CB 0.355 38.780 38.460 -0.059 0.000 1.253 23 Y HN 0.586 nan 8.280 nan 0.000 0.536 24 I N 1.952 122.627 120.570 0.175 0.000 2.264 24 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 24 I C 2.318 178.468 176.117 0.054 0.000 1.111 24 I CA 1.333 62.686 61.300 0.088 0.000 1.382 24 I CB -0.132 37.897 38.000 0.048 0.000 1.060 24 I HN 0.692 nan 8.210 nan 0.000 0.418 25 L N 0.719 121.958 121.223 0.027 0.000 1.976 25 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 25 L C 2.206 179.080 176.870 0.007 0.000 1.071 25 L CA 1.947 56.777 54.840 -0.017 0.000 0.746 25 L CB -0.514 41.480 42.059 -0.108 0.000 0.890 25 L HN 0.254 nan 8.230 nan 0.000 0.432 26 D N -0.487 119.940 120.400 0.044 0.000 2.133 26 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 26 D C 2.076 178.397 176.300 0.035 0.000 0.997 26 D CA 1.445 55.468 54.000 0.039 0.000 0.840 26 D CB -0.439 40.407 40.800 0.076 0.000 0.947 26 D HN 0.227 nan 8.370 nan 0.000 0.452 27 V N 0.661 120.605 119.914 0.050 0.000 2.667 27 V HA -0.076 4.044 4.120 -0.000 0.000 0.252 27 V C 2.374 178.489 176.094 0.034 0.000 1.065 27 V CA 1.275 63.599 62.300 0.039 0.000 1.083 27 V CB -0.843 31.006 31.823 0.044 0.000 0.692 27 V HN 0.201 nan 8.190 nan 0.000 0.468 28 A N 0.117 122.958 122.820 0.035 0.000 1.858 28 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 28 A C 2.235 179.840 177.584 0.035 0.000 1.190 28 A CA 1.817 53.874 52.037 0.033 0.000 0.617 28 A CB -0.530 18.488 19.000 0.029 0.000 0.827 28 A HN 0.531 nan 8.150 nan 0.000 0.443 29 E N -0.771 119.451 120.200 0.035 0.000 2.130 29 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 29 E C 2.025 178.646 176.600 0.035 0.000 0.998 29 E CA 1.437 57.862 56.400 0.042 0.000 0.806 29 E CB -0.058 29.665 29.700 0.038 0.000 0.738 29 E HN 0.673 nan 8.360 nan 0.000 0.459 30 E N 1.277 121.494 120.200 0.028 0.000 1.996 30 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 30 E C 1.717 178.331 176.600 0.023 0.000 1.002 30 E CA 1.660 58.073 56.400 0.023 0.000 0.840 30 E CB -0.291 29.420 29.700 0.017 0.000 0.786 30 E HN 0.044 nan 8.360 nan 0.000 0.469 31 E N -1.107 119.107 120.200 0.023 0.000 2.172 31 E HA -0.220 4.130 4.350 -0.000 0.000 0.213 31 E C 1.001 177.616 176.600 0.025 0.000 1.051 31 E CA 2.280 58.694 56.400 0.022 0.000 0.860 31 E CB -0.439 29.275 29.700 0.024 0.000 0.755 31 E HN 0.551 nan 8.360 nan 0.000 0.462 32 G N -1.976 106.843 108.800 0.031 0.000 2.240 32 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.181 32 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.181 32 G C -0.007 174.919 174.900 0.042 0.000 1.028 32 G CA -0.042 45.079 45.100 0.035 0.000 0.760 32 G HN 0.113 nan 8.290 nan 0.000 0.508 33 L N 0.118 121.368 121.223 0.045 0.000 2.567 33 L HA 0.695 5.035 4.340 -0.000 0.000 0.238 33 L C -0.020 176.887 176.870 0.063 0.000 1.168 33 L CA -1.167 53.705 54.840 0.054 0.000 0.817 33 L CB 0.255 42.346 42.059 0.053 0.000 1.409 33 L HN -0.084 nan 8.230 nan 0.000 0.502 34 D N 0.994 121.437 120.400 0.071 0.000 2.268 34 D HA 0.656 5.296 4.640 -0.000 0.000 0.249 34 D C -0.625 175.677 176.300 0.002 0.000 1.008 34 D CA -0.204 53.838 54.000 0.070 0.000 0.939 34 D CB 2.585 43.460 40.800 0.125 0.000 1.170 34 D HN 0.182 nan 8.370 nan 0.000 0.468 35 L N 1.557 122.745 121.223 -0.057 0.000 3.688 35 L HA 0.124 4.464 4.340 -0.000 0.000 0.258 35 L C -2.904 173.949 176.870 -0.028 0.000 0.993 35 L CA -0.992 53.756 54.840 -0.154 0.000 1.283 35 L CB 1.906 43.922 42.059 -0.071 0.000 1.960 35 L HN 0.145 nan 8.230 nan 0.000 0.652 36 P HA 0.130 nan 4.420 nan 0.000 0.256 36 P C -1.305 175.979 177.300 -0.026 0.000 1.173 36 P CA 0.677 63.721 63.100 -0.094 0.000 0.768 36 P CB -0.279 31.373 31.700 -0.080 0.000 0.758 37 Y N 0.817 121.085 120.300 -0.053 0.000 2.669 37 Y HA 0.696 5.246 4.550 -0.000 0.000 0.335 37 Y C 0.622 176.501 175.900 -0.034 0.000 1.116 37 Y CA -0.639 57.429 58.100 -0.053 0.000 1.081 37 Y CB 0.743 39.167 38.460 -0.060 0.000 1.297 37 Y HN 0.354 nan 8.280 nan 0.000 0.484 38 S N -0.655 115.138 115.700 0.156 0.000 5.058 38 S HA -0.029 4.441 4.470 -0.000 0.000 0.145 38 S C 1.568 176.288 174.600 0.199 0.000 1.005 38 S CA 0.408 58.638 58.200 0.051 0.000 1.316 38 S CB -0.424 62.766 63.200 -0.016 0.000 2.001 38 S HN 1.392 nan 8.310 nan 0.000 0.729 39 C N 2.870 122.239 119.300 0.116 0.000 2.422 39 C HA 0.393 4.853 4.460 -0.000 0.000 0.286 39 C C 1.730 176.763 174.990 0.072 0.000 1.412 39 C CA 0.749 59.815 59.018 0.080 0.000 1.786 39 C CB -1.919 25.842 27.740 0.036 0.000 1.835 39 C HN 0.767 nan 8.230 nan 0.000 0.533 40 R N -0.745 119.798 120.500 0.073 0.000 4.023 40 R HA -0.247 4.093 4.340 -0.000 0.000 0.368 40 R C 0.914 177.161 176.300 -0.088 0.000 1.187 40 R CA 1.050 57.110 56.100 -0.067 0.000 1.089 40 R CB -1.978 28.278 30.300 -0.073 0.000 1.574 40 R HN 0.803 nan 8.270 nan 0.000 0.564 41 A N 0.032 122.822 122.820 -0.051 0.000 2.508 41 A HA 0.507 4.827 4.320 -0.000 0.000 0.257 41 A C 1.252 178.810 177.584 -0.044 0.000 1.226 41 A CA 0.531 52.542 52.037 -0.043 0.000 0.947 41 A CB 0.585 19.582 19.000 -0.006 0.000 1.079 41 A HN 0.690 nan 8.150 nan 0.000 0.531 42 G N -0.462 108.302 108.800 -0.059 0.000 2.393 42 G HA2 0.062 4.022 3.960 -0.000 0.000 0.299 42 G HA3 0.062 4.022 3.960 -0.000 0.000 0.299 42 G C 0.549 175.473 174.900 0.040 0.000 0.990 42 G CA 0.419 45.502 45.100 -0.028 0.000 1.118 42 G HN 1.699 nan 8.290 nan 0.000 0.513 43 A N -1.120 121.710 122.820 0.018 0.000 2.585 43 A HA 0.651 4.971 4.320 -0.000 0.000 0.281 43 A C 0.722 178.303 177.584 -0.004 0.000 0.945 43 A CA 0.927 52.970 52.037 0.009 0.000 1.031 43 A CB -0.072 18.931 19.000 0.005 0.000 1.221 43 A HN 2.131 nan 8.150 nan 0.000 0.496 44 C N -1.590 117.712 119.300 0.002 0.000 3.316 44 C HA 0.842 5.302 4.460 -0.000 0.000 0.360 44 C C 1.038 176.023 174.990 -0.008 0.000 1.560 44 C CA 0.439 59.453 59.018 -0.007 0.000 1.229 44 C CB 1.165 28.905 27.740 -0.000 0.000 1.823 44 C HN 0.870 nan 8.230 nan 0.000 0.440 45 S N -0.933 114.753 115.700 -0.024 0.000 2.733 45 S HA 0.089 4.559 4.470 -0.000 0.000 0.247 45 S C 1.205 175.778 174.600 -0.045 0.000 1.043 45 S CA 1.111 59.283 58.200 -0.045 0.000 1.066 45 S CB -0.445 62.708 63.200 -0.078 0.000 1.045 45 S HN 1.682 nan 8.310 nan 0.000 0.586 46 T N 0.540 115.079 114.554 -0.024 0.000 2.788 46 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 46 T C 1.860 176.548 174.700 -0.019 0.000 1.044 46 T CA 1.402 63.489 62.100 -0.020 0.000 1.139 46 T CB -1.466 67.392 68.868 -0.016 0.000 0.867 46 T HN 0.861 nan 8.240 nan 0.000 0.454 47 C N 2.344 121.641 119.300 -0.006 0.000 2.449 47 C HA 0.807 5.267 4.460 -0.000 0.000 0.322 47 C C 1.242 176.213 174.990 -0.033 0.000 1.309 47 C CA -1.586 57.423 59.018 -0.015 0.000 1.657 47 C CB -2.394 25.345 27.740 -0.002 0.000 1.718 47 C HN 0.669 nan 8.230 nan 0.000 0.596 48 A N 0.901 123.702 122.820 -0.032 0.000 2.477 48 A HA 0.592 4.912 4.320 -0.000 0.000 0.246 48 A C 0.730 178.334 177.584 0.033 0.000 1.078 48 A CA 0.786 52.813 52.037 -0.017 0.000 0.770 48 A CB -0.138 18.814 19.000 -0.081 0.000 1.011 48 A HN 1.039 nan 8.150 nan 0.000 0.494 49 G N 0.960 109.808 108.800 0.080 0.000 2.714 49 G HA2 0.688 4.648 3.960 -0.000 0.000 0.292 49 G HA3 0.688 4.648 3.960 -0.000 0.000 0.292 49 G C -0.907 174.098 174.900 0.176 0.000 1.308 49 G CA -0.803 44.354 45.100 0.096 0.000 0.964 49 G HN 0.989 nan 8.290 nan 0.000 0.484 50 K N 0.577 121.008 120.400 0.052 0.000 2.565 50 K HA 0.419 4.739 4.320 -0.000 0.000 0.249 50 K C -1.158 175.386 176.600 -0.093 0.000 0.958 50 K CA -0.903 55.322 56.287 -0.103 0.000 0.806 50 K CB 2.254 34.544 32.500 -0.349 0.000 1.194 50 K HN 0.360 nan 8.250 nan 0.000 0.434 51 L N 4.272 125.438 121.223 -0.095 0.000 2.455 51 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 51 L C 0.840 177.661 176.870 -0.081 0.000 1.174 51 L CA 0.295 55.093 54.840 -0.071 0.000 0.869 51 L CB 1.504 43.525 42.059 -0.064 0.000 1.130 51 L HN 0.738 nan 8.230 nan 0.000 0.474 52 V N 3.164 123.044 119.914 -0.056 0.000 2.543 52 V HA 0.054 4.174 4.120 -0.000 0.000 0.232 52 V C 0.876 176.945 176.094 -0.043 0.000 1.087 52 V CA 1.014 63.284 62.300 -0.050 0.000 1.113 52 V CB 0.939 32.741 31.823 -0.035 0.000 0.779 52 V HN 0.933 nan 8.190 nan 0.000 0.495 53 S N -1.770 113.910 115.700 -0.033 0.000 2.704 53 S HA 0.890 5.360 4.470 -0.000 0.000 0.296 53 S C -0.103 174.476 174.600 -0.035 0.000 1.138 53 S CA -0.028 58.153 58.200 -0.032 0.000 0.875 53 S CB 2.169 65.355 63.200 -0.024 0.000 1.151 53 S HN 1.302 nan 8.310 nan 0.000 0.500 54 G N 0.607 109.384 108.800 -0.038 0.000 2.255 54 G HA2 0.251 4.211 3.960 -0.000 0.000 0.216 54 G HA3 0.251 4.211 3.960 -0.000 0.000 0.216 54 G C -3.005 171.859 174.900 -0.060 0.000 1.307 54 G CA 0.082 45.151 45.100 -0.051 0.000 1.162 54 G HN 0.767 nan 8.290 nan 0.000 0.494 55 P HA 0.693 nan 4.420 nan 0.000 0.179 55 P C -0.069 177.189 177.300 -0.070 0.000 1.067 55 P CA 1.789 64.841 63.100 -0.080 0.000 0.827 55 P CB 0.688 32.316 31.700 -0.119 0.000 0.729 56 A N -1.051 121.721 122.820 -0.080 0.000 2.541 56 A HA 0.535 4.855 4.320 -0.000 0.000 0.312 56 A C -3.175 174.368 177.584 -0.068 0.000 1.025 56 A CA -0.772 51.224 52.037 -0.067 0.000 0.887 56 A CB -0.231 18.735 19.000 -0.056 0.000 1.189 56 A HN -0.001 nan 8.150 nan 0.000 0.377 57 P HA 0.334 nan 4.420 nan 0.000 0.274 57 P C -0.967 176.305 177.300 -0.047 0.000 1.231 57 P CA -0.082 62.993 63.100 -0.042 0.000 0.790 57 P CB 0.577 32.256 31.700 -0.035 0.000 0.951 58 D N 1.790 122.194 120.400 0.006 0.000 2.317 58 D HA 0.021 4.661 4.640 -0.000 0.000 0.252 58 D C 0.012 176.253 176.300 -0.097 0.000 1.174 58 D CA -0.099 53.906 54.000 0.007 0.000 0.866 58 D CB 1.006 41.877 40.800 0.119 0.000 1.127 58 D HN 0.387 nan 8.370 nan 0.000 0.467 59 E N 1.608 121.707 120.200 -0.168 0.000 2.526 59 E HA 0.003 4.353 4.350 -0.000 0.000 0.208 59 E C -0.501 175.931 176.600 -0.280 0.000 0.997 59 E CA -0.155 56.057 56.400 -0.313 0.000 0.961 59 E CB 0.378 29.783 29.700 -0.490 0.000 1.030 59 E HN 0.534 nan 8.360 nan 0.000 0.483 60 D N 1.991 122.320 120.400 -0.118 0.000 2.767 60 D HA -0.006 4.634 4.640 -0.000 0.000 0.231 60 D C 0.833 177.145 176.300 0.020 0.000 1.105 60 D CA 0.422 54.413 54.000 -0.015 0.000 1.024 60 D CB 0.206 41.022 40.800 0.026 0.000 1.123 60 D HN 0.159 nan 8.370 nan 0.000 0.470 61 Q N -0.083 119.715 119.800 -0.003 0.000 2.172 61 Q HA 0.011 4.351 4.340 -0.000 0.000 0.159 61 Q C -0.600 175.415 176.000 0.025 0.000 0.653 61 Q CA -0.205 55.616 55.803 0.030 0.000 0.896 61 Q CB 0.506 29.259 28.738 0.024 0.000 1.149 61 Q HN 0.258 nan 8.270 nan 0.000 0.333 62 S N -0.253 115.427 115.700 -0.035 0.000 2.532 62 S HA 0.778 5.248 4.470 -0.000 0.000 0.299 62 S C -0.685 174.021 174.600 0.175 0.000 1.105 62 S CA -0.581 57.639 58.200 0.033 0.000 1.018 62 S CB 1.927 65.112 63.200 -0.025 0.000 1.021 62 S HN 0.384 nan 8.310 nan 0.000 0.483 63 F N 2.234 122.155 119.950 -0.049 0.000 1.900 63 F HA 0.319 4.846 4.527 -0.000 0.000 0.229 63 F C 0.283 176.063 175.800 -0.034 0.000 1.278 63 F CA -0.529 57.446 58.000 -0.043 0.000 1.213 63 F CB -0.761 38.220 39.000 -0.032 0.000 2.058 63 F HN 0.459 nan 8.300 nan 0.000 0.110 64 L N 1.931 123.061 121.223 -0.156 0.000 4.480 64 L HA -0.264 4.076 4.340 -0.000 0.000 0.497 64 L C -0.525 176.119 176.870 -0.376 0.000 0.976 64 L CA 1.912 56.587 54.840 -0.274 0.000 0.966 64 L CB -2.680 39.318 42.059 -0.102 0.000 1.767 64 L HN 0.441 nan 8.230 nan 0.000 1.141 65 D N 0.760 120.842 120.400 -0.530 0.000 2.392 65 D HA 0.202 4.842 4.640 -0.000 0.000 0.228 65 D C 0.017 175.911 176.300 -0.677 0.000 1.074 65 D CA -0.516 53.273 54.000 -0.351 0.000 0.838 65 D CB 0.743 41.486 40.800 -0.094 0.000 1.067 65 D HN 0.068 nan 8.370 nan 0.000 0.511 66 D N 3.621 123.753 120.400 -0.446 0.000 7.547 66 D HA -0.238 4.402 4.640 -0.000 0.000 0.125 66 D C -0.058 176.064 176.300 -0.297 0.000 1.148 66 D CA 0.585 54.398 54.000 -0.312 0.000 0.811 66 D CB 0.298 41.002 40.800 -0.161 0.000 1.599 66 D HN 0.543 nan 8.370 nan 0.000 0.920 67 D N 2.561 122.772 120.400 -0.315 0.000 2.746 67 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 67 D C 0.211 176.570 176.300 0.098 0.000 1.120 67 D CA 0.699 54.644 54.000 -0.091 0.000 1.421 67 D CB -0.053 40.679 40.800 -0.114 0.000 1.142 67 D HN 0.312 nan 8.370 nan 0.000 0.479 68 Q N 1.429 121.356 119.800 0.212 0.000 2.168 68 Q HA 0.160 4.500 4.340 -0.000 0.000 0.255 68 Q C 1.054 177.205 176.000 0.251 0.000 0.810 68 Q CA -0.308 55.609 55.803 0.190 0.000 1.018 68 Q CB -0.432 28.398 28.738 0.153 0.000 1.329 68 Q HN 0.428 nan 8.270 nan 0.000 0.387 69 I N 0.336 121.079 120.570 0.288 0.000 2.227 69 I HA -0.413 3.757 4.170 -0.000 0.000 0.250 69 I C 1.923 178.108 176.117 0.112 0.000 1.087 69 I CA 2.514 63.923 61.300 0.182 0.000 1.352 69 I CB 0.071 38.144 38.000 0.122 0.000 1.043 69 I HN 0.590 nan 8.210 nan 0.000 0.425 70 Q N 0.830 120.690 119.800 0.099 0.000 2.181 70 Q HA -0.231 4.109 4.340 -0.000 0.000 0.205 70 Q C 2.192 178.209 176.000 0.029 0.000 0.980 70 Q CA 1.850 57.686 55.803 0.056 0.000 0.862 70 Q CB -0.383 28.394 28.738 0.064 0.000 0.905 70 Q HN 0.713 nan 8.270 nan 0.000 0.429 71 A N 0.129 122.976 122.820 0.046 0.000 2.076 71 A HA 0.005 4.325 4.320 -0.000 0.000 0.220 71 A C 1.539 179.045 177.584 -0.131 0.000 1.160 71 A CA 1.445 53.458 52.037 -0.039 0.000 0.653 71 A CB -0.644 18.291 19.000 -0.108 0.000 0.801 71 A HN 0.793 nan 8.150 nan 0.000 0.455 72 G N -3.284 105.462 108.800 -0.091 0.000 2.157 72 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.118 72 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.118 72 G C -0.206 174.633 174.900 -0.100 0.000 1.032 72 G CA -0.270 44.770 45.100 -0.099 0.000 0.697 72 G HN 0.379 nan 8.290 nan 0.000 0.495 73 Y N 0.580 120.877 120.300 -0.006 0.000 2.539 73 Y HA 0.526 5.076 4.550 -0.000 0.000 0.352 73 Y C 1.185 177.070 175.900 -0.025 0.000 1.004 73 Y CA -0.721 57.377 58.100 -0.003 0.000 1.278 73 Y CB 0.385 38.859 38.460 0.025 0.000 1.136 73 Y HN 0.169 nan 8.280 nan 0.000 0.528 74 I N 4.814 125.490 120.570 0.175 0.000 2.566 74 I HA 0.247 4.416 4.170 -0.000 0.000 0.303 74 I C -0.577 175.536 176.117 -0.007 0.000 0.983 74 I CA -0.579 60.727 61.300 0.011 0.000 1.235 74 I CB 1.339 39.330 38.000 -0.015 0.000 1.386 74 I HN 0.372 nan 8.210 nan 0.000 0.494 75 L N 4.367 125.533 121.223 -0.096 0.000 2.318 75 L HA 0.250 4.590 4.340 -0.000 0.000 0.277 75 L C 1.252 178.035 176.870 -0.145 0.000 1.008 75 L CA -0.341 54.446 54.840 -0.089 0.000 0.846 75 L CB 1.603 43.630 42.059 -0.055 0.000 1.220 75 L HN 0.825 nan 8.230 nan 0.000 0.423 76 T N -2.936 111.549 114.554 -0.115 0.000 2.759 76 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 76 T C 1.868 176.439 174.700 -0.216 0.000 1.042 76 T CA 1.434 63.456 62.100 -0.130 0.000 1.140 76 T CB -0.564 68.258 68.868 -0.077 0.000 0.864 76 T HN 0.825 nan 8.240 nan 0.000 0.455 77 C N 0.665 119.811 119.300 -0.257 0.000 2.419 77 C HA 0.231 4.691 4.460 -0.000 0.000 0.283 77 C C 1.992 176.493 174.990 -0.815 0.000 1.373 77 C CA -0.151 58.624 59.018 -0.404 0.000 1.781 77 C CB -1.456 26.103 27.740 -0.301 0.000 1.886 77 C HN 0.377 nan 8.230 nan 0.000 0.520 78 V N 0.856 120.340 119.914 -0.717 0.000 3.070 78 V HA 0.506 4.626 4.120 -0.000 0.000 0.345 78 V C 0.962 176.658 176.094 -0.663 0.000 1.403 78 V CA 0.566 62.262 62.300 -1.007 0.000 1.155 78 V CB -0.405 31.062 31.823 -0.593 0.000 1.140 78 V HN 0.669 nan 8.190 nan 0.000 0.505 79 A N -0.307 122.258 122.820 -0.425 0.000 2.317 79 A HA 0.786 5.106 4.320 -0.000 0.000 0.327 79 A C -1.065 176.501 177.584 -0.030 0.000 1.178 79 A CA -0.331 51.562 52.037 -0.240 0.000 0.817 79 A CB 0.579 19.493 19.000 -0.144 0.000 1.189 79 A HN 0.431 nan 8.150 nan 0.000 0.489 80 Y N 2.740 123.114 120.300 0.124 0.000 2.328 80 Y HA 0.390 4.940 4.550 -0.000 0.000 0.337 80 Y C -2.071 173.853 175.900 0.041 0.000 1.008 80 Y CA -2.489 55.668 58.100 0.095 0.000 1.129 80 Y CB 1.412 39.917 38.460 0.074 0.000 1.185 80 Y HN 0.506 nan 8.280 nan 0.000 0.476 81 P HA 0.095 nan 4.420 nan 0.000 0.272 81 P C 0.145 177.429 177.300 -0.028 0.000 1.230 81 P CA -0.073 63.069 63.100 0.070 0.000 0.788 81 P CB 1.152 32.936 31.700 0.141 0.000 0.949 82 T N -1.263 113.150 114.554 -0.236 0.000 2.969 82 T HA 0.422 4.772 4.350 -0.000 0.000 0.250 82 T C 0.488 174.819 174.700 -0.614 0.000 1.021 82 T CA 0.542 62.475 62.100 -0.279 0.000 1.003 82 T CB 0.156 68.934 68.868 -0.150 0.000 1.040 82 T HN 0.697 nan 8.240 nan 0.000 0.492 83 G N 0.522 108.736 108.800 -0.976 0.000 2.441 83 G HA2 0.448 4.408 3.960 -0.000 0.000 0.294 83 G HA3 0.448 4.408 3.960 -0.000 0.000 0.294 83 G C -2.254 172.289 174.900 -0.595 0.000 1.393 83 G CA -0.880 43.594 45.100 -1.042 0.000 0.796 83 G HN -0.027 nan 8.290 nan 0.000 0.494 84 D N -0.609 119.697 120.400 -0.158 0.000 2.400 84 D HA 0.483 5.123 4.640 -0.000 0.000 0.238 84 D C 0.712 176.995 176.300 -0.028 0.000 1.157 84 D CA 0.667 54.688 54.000 0.034 0.000 0.889 84 D CB 0.950 41.819 40.800 0.115 0.000 1.199 84 D HN 0.908 nan 8.370 nan 0.000 0.436 85 C N -1.526 117.774 119.300 -0.000 0.000 3.312 85 C HA 0.713 5.173 4.460 -0.000 0.000 0.332 85 C C -0.543 174.445 174.990 -0.003 0.000 1.340 85 C CA -1.199 57.808 59.018 -0.018 0.000 1.265 85 C CB 0.816 28.533 27.740 -0.038 0.000 1.563 85 C HN 0.513 nan 8.230 nan 0.000 0.471 86 V N 0.981 120.888 119.914 -0.010 0.000 2.555 86 V HA 0.907 5.027 4.120 -0.000 0.000 0.302 86 V C -0.621 175.466 176.094 -0.012 0.000 1.038 86 V CA -0.389 61.908 62.300 -0.004 0.000 0.887 86 V CB 1.420 33.242 31.823 -0.002 0.000 0.991 86 V HN 1.006 nan 8.190 nan 0.000 0.434 87 I N 2.092 122.660 120.570 -0.003 0.000 2.769 87 I HA 0.615 4.785 4.170 -0.000 0.000 0.298 87 I C -0.505 175.616 176.117 0.008 0.000 1.128 87 I CA -0.645 60.651 61.300 -0.006 0.000 1.031 87 I CB 2.269 40.267 38.000 -0.004 0.000 1.235 87 I HN 0.653 nan 8.210 nan 0.000 0.423 88 E N 2.392 122.596 120.200 0.006 0.000 2.197 88 E HA 0.317 4.667 4.350 -0.000 0.000 0.281 88 E C 0.319 176.950 176.600 0.052 0.000 0.995 88 E CA -0.207 56.211 56.400 0.031 0.000 0.808 88 E CB 2.228 31.938 29.700 0.015 0.000 1.093 88 E HN 0.797 nan 8.360 nan 0.000 0.394 89 T N -0.958 113.644 114.554 0.079 0.000 3.000 89 T HA 0.032 4.382 4.350 -0.000 0.000 0.248 89 T C 0.641 175.353 174.700 0.020 0.000 1.034 89 T CA 0.102 62.228 62.100 0.043 0.000 1.060 89 T CB -0.027 68.843 68.868 0.003 0.000 0.983 89 T HN 0.364 nan 8.240 nan 0.000 0.482 90 H N 1.681 120.767 119.070 0.027 0.000 2.498 90 H HA 0.434 4.990 4.556 -0.000 0.000 0.239 90 H C 0.196 175.537 175.328 0.021 0.000 1.586 90 H CA -0.410 55.650 56.048 0.020 0.000 1.164 90 H CB 0.183 29.954 29.762 0.016 0.000 1.597 90 H HN 0.265 nan 8.280 nan 0.000 0.516 91 K N 1.284 121.752 120.400 0.114 0.000 2.965 91 K HA 0.039 4.359 4.320 -0.000 0.000 0.216 91 K C 0.069 176.677 176.600 0.013 0.000 1.164 91 K CA -0.155 56.193 56.287 0.102 0.000 1.153 91 K CB 0.301 32.916 32.500 0.190 0.000 1.045 91 K HN 0.481 nan 8.250 nan 0.000 0.460 92 E N 1.804 121.993 120.200 -0.018 0.000 2.127 92 E HA 0.027 4.377 4.350 -0.000 0.000 0.262 92 E C -0.439 176.088 176.600 -0.122 0.000 1.144 92 E CA -0.396 55.942 56.400 -0.104 0.000 1.144 92 E CB 0.011 29.673 29.700 -0.063 0.000 1.297 92 E HN 0.344 nan 8.360 nan 0.000 0.469 93 E N 1.773 121.825 120.200 -0.248 0.000 2.282 93 E HA 0.206 4.556 4.350 -0.000 0.000 0.232 93 E C -0.942 175.394 176.600 -0.440 0.000 1.105 93 E CA 0.372 56.596 56.400 -0.293 0.000 0.619 93 E CB -0.580 29.132 29.700 0.021 0.000 0.976 93 E HN 0.341 nan 8.360 nan 0.000 0.437 94 A N 0.678 122.952 122.820 -0.909 0.000 1.626 94 A HA 0.281 4.601 4.320 -0.000 0.000 0.201 94 A C 1.230 178.301 177.584 -0.856 0.000 1.920 94 A CA 0.431 52.113 52.037 -0.593 0.000 1.499 94 A CB -0.213 18.788 19.000 0.001 0.000 1.498 94 A HN 0.165 nan 8.150 nan 0.000 0.333 95 L N -1.461 119.238 121.223 -0.873 0.000 2.130 95 L HA 0.310 4.650 4.340 -0.000 0.000 0.200 95 L C 0.799 177.407 176.870 -0.436 0.000 1.075 95 L CA 0.753 55.237 54.840 -0.594 0.000 0.768 95 L CB -0.747 40.935 42.059 -0.628 0.000 0.933 95 L HN 0.458 nan 8.230 nan 0.000 0.451 96 Y N 0.000 120.246 120.300 -0.089 0.000 2.660 96 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 96 Y CA 0.000 58.067 58.100 -0.054 0.000 1.940 96 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 96 Y HN 0.000 nan 8.280 nan 0.000 0.758