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 3dn9_1_D DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLPIL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.112 176.117 -0.009 0.000 1.063 3 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 3 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 4 A N 4.130 126.942 122.820 -0.012 0.000 2.386 4 A HA 0.671 4.991 4.320 -0.000 0.000 0.248 4 A C -0.293 177.282 177.584 -0.015 0.000 1.082 4 A CA -0.378 51.648 52.037 -0.018 0.000 0.789 4 A CB 1.327 20.311 19.000 -0.027 0.000 1.025 4 A HN 1.080 nan 8.150 nan 0.000 0.490 5 V N 1.354 121.258 119.914 -0.018 0.000 2.495 5 V HA 0.779 4.899 4.120 -0.000 0.000 0.298 5 V C 0.276 176.357 176.094 -0.022 0.000 1.031 5 V CA 0.441 62.735 62.300 -0.009 0.000 0.871 5 V CB 1.397 33.223 31.823 0.005 0.000 0.988 5 V HN 1.351 nan 8.190 nan 0.000 0.432 6 G N 7.176 115.970 108.800 -0.010 0.000 2.482 6 G HA2 0.775 4.735 3.960 -0.000 0.000 0.317 6 G HA3 0.775 4.735 3.960 -0.000 0.000 0.317 6 G C -0.935 173.974 174.900 0.015 0.000 1.241 6 G CA -0.819 44.274 45.100 -0.012 0.000 0.967 6 G HN 1.173 nan 8.290 nan 0.000 0.482 7 M N 0.925 120.542 119.600 0.029 0.000 2.413 7 M HA 0.626 5.106 4.480 -0.000 0.000 0.287 7 M C -2.016 174.315 176.300 0.052 0.000 1.186 7 M CA -0.840 54.489 55.300 0.048 0.000 0.927 7 M CB 2.355 34.992 32.600 0.062 0.000 1.715 7 M HN 0.281 nan 8.290 nan 0.000 0.478 8 I N 1.545 122.143 120.570 0.046 0.000 2.466 8 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 8 I C -0.724 175.421 176.117 0.047 0.000 1.026 8 I CA -0.327 60.996 61.300 0.039 0.000 1.078 8 I CB 2.288 40.299 38.000 0.018 0.000 1.249 8 I HN 0.818 nan 8.210 nan 0.000 0.429 9 E N 4.708 124.936 120.200 0.046 0.000 2.166 9 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 9 E C -1.216 175.408 176.600 0.041 0.000 0.941 9 E CA -0.370 56.062 56.400 0.053 0.000 0.784 9 E CB 1.523 31.253 29.700 0.050 0.000 1.115 9 E HN 0.504 nan 8.360 nan 0.000 0.399 10 T N 3.938 118.521 114.554 0.048 0.000 2.885 10 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 10 T C -0.384 174.345 174.700 0.048 0.000 1.019 10 T CA -0.665 61.455 62.100 0.034 0.000 1.010 10 T CB 0.906 69.782 68.868 0.013 0.000 1.022 10 T HN 0.443 nan 8.240 nan 0.000 0.466 11 L N 3.294 124.539 121.223 0.037 0.000 2.312 11 L HA 0.548 4.888 4.340 -0.000 0.000 0.287 11 L C 0.506 177.403 176.870 0.045 0.000 1.091 11 L CA 0.425 55.290 54.840 0.042 0.000 0.846 11 L CB -0.614 41.463 42.059 0.030 0.000 1.219 11 L HN 1.031 nan 8.230 nan 0.000 0.439 12 G N 2.828 111.672 108.800 0.072 0.000 2.592 12 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.685 12 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.685 12 G C -0.705 174.267 174.900 0.121 0.000 1.278 12 G CA -0.301 44.852 45.100 0.088 0.000 0.822 12 G HN 0.487 nan 8.290 nan 0.000 0.652 13 F N 2.795 122.733 119.950 -0.020 0.000 2.179 13 F HA 0.243 4.771 4.527 0.001 0.000 0.292 13 F C 0.166 175.919 175.800 -0.080 0.000 1.089 13 F CA 1.609 59.574 58.000 -0.060 0.000 1.295 13 F CB -0.594 38.374 39.000 -0.052 0.000 1.041 13 F HN 0.354 nan 8.300 nan 0.000 0.487 14 P HA -0.224 nan 4.420 nan 0.000 0.217 14 P C 1.530 178.678 177.300 -0.252 0.000 1.151 14 P CA 2.510 65.469 63.100 -0.236 0.000 0.849 14 P CB -0.377 31.280 31.700 -0.072 0.000 0.787 15 A N -0.826 121.898 122.820 -0.161 0.000 1.933 15 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 15 A C 2.417 179.902 177.584 -0.166 0.000 1.175 15 A CA 1.652 53.614 52.037 -0.125 0.000 0.628 15 A CB -1.641 17.322 19.000 -0.061 0.000 0.814 15 A HN 0.138 nan 8.150 nan 0.000 0.444 16 V N -0.376 119.399 119.914 -0.232 0.000 2.626 16 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 16 V C 2.412 178.317 176.094 -0.315 0.000 1.067 16 V CA 1.917 64.076 62.300 -0.235 0.000 1.081 16 V CB -0.111 31.583 31.823 -0.216 0.000 0.686 16 V HN 0.359 nan 8.190 nan 0.000 0.468 17 V N -0.109 119.530 119.914 -0.458 0.000 2.488 17 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 17 V C 2.465 178.427 176.094 -0.220 0.000 1.046 17 V CA 1.921 63.984 62.300 -0.395 0.000 1.053 17 V CB -0.439 31.082 31.823 -0.504 0.000 0.679 17 V HN 0.638 nan 8.190 nan 0.000 0.458 18 E N 1.330 121.417 120.200 -0.188 0.000 2.047 18 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 18 E C 2.126 178.671 176.600 -0.091 0.000 0.987 18 E CA 1.767 58.097 56.400 -0.117 0.000 0.799 18 E CB -0.566 29.075 29.700 -0.098 0.000 0.752 18 E HN 0.441 nan 8.360 nan 0.000 0.449 19 A N 1.340 124.105 122.820 -0.093 0.000 1.859 19 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 19 A C 2.555 180.104 177.584 -0.059 0.000 1.198 19 A CA 2.968 54.966 52.037 -0.064 0.000 0.629 19 A CB -1.472 17.495 19.000 -0.055 0.000 0.830 19 A HN 0.441 nan 8.150 nan 0.000 0.446 20 A N -0.359 122.413 122.820 -0.080 0.000 1.892 20 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 20 A C 1.861 179.415 177.584 -0.050 0.000 1.188 20 A CA 2.542 54.543 52.037 -0.060 0.000 0.631 20 A CB -0.978 17.972 19.000 -0.083 0.000 0.822 20 A HN 0.625 nan 8.150 nan 0.000 0.447 21 D N -0.905 119.456 120.400 -0.065 0.000 2.084 21 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 21 D C 2.174 178.452 176.300 -0.036 0.000 0.990 21 D CA 1.720 55.690 54.000 -0.049 0.000 0.826 21 D CB -0.055 40.710 40.800 -0.058 0.000 0.971 21 D HN 0.344 nan 8.370 nan 0.000 0.453 22 S N -0.666 115.011 115.700 -0.038 0.000 2.383 22 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 22 S C 2.015 176.602 174.600 -0.022 0.000 1.030 22 S CA 1.063 59.246 58.200 -0.029 0.000 1.002 22 S CB -0.267 62.915 63.200 -0.030 0.000 0.829 22 S HN 0.329 nan 8.310 nan 0.000 0.467 23 M N 0.191 119.777 119.600 -0.022 0.000 2.086 23 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 23 M C 2.242 178.535 176.300 -0.012 0.000 1.067 23 M CA 1.241 56.532 55.300 -0.015 0.000 1.116 23 M CB -0.435 32.158 32.600 -0.012 0.000 1.348 23 M HN 0.208 nan 8.290 nan 0.000 0.407 24 V N 0.012 119.918 119.914 -0.012 0.000 3.041 24 V HA -0.146 3.974 4.120 -0.000 0.000 0.260 24 V C 1.867 177.956 176.094 -0.009 0.000 1.105 24 V CA 1.550 63.845 62.300 -0.008 0.000 1.125 24 V CB -0.379 31.440 31.823 -0.006 0.000 0.730 24 V HN 0.399 nan 8.190 nan 0.000 0.479 25 K N -0.059 120.333 120.400 -0.012 0.000 2.186 25 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 25 K C 2.067 178.661 176.600 -0.010 0.000 1.052 25 K CA 1.045 57.325 56.287 -0.011 0.000 0.965 25 K CB -0.140 32.351 32.500 -0.014 0.000 0.746 25 K HN 0.476 nan 8.250 nan 0.000 0.457 26 A N 0.958 123.771 122.820 -0.011 0.000 2.119 26 A HA 0.266 4.586 4.320 -0.000 0.000 0.216 26 A C 0.735 178.314 177.584 -0.008 0.000 1.152 26 A CA 1.001 53.032 52.037 -0.010 0.000 0.708 26 A CB 0.046 19.040 19.000 -0.011 0.000 0.805 26 A HN 0.269 nan 8.150 nan 0.000 0.460 27 A N -1.529 121.286 122.820 -0.008 0.000 2.564 27 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 27 A C -0.622 176.959 177.584 -0.005 0.000 1.102 27 A CA -0.813 51.220 52.037 -0.007 0.000 0.660 27 A CB 0.358 19.353 19.000 -0.007 0.000 1.283 27 A HN 0.138 nan 8.150 nan 0.000 0.430 28 R N 0.532 121.030 120.500 -0.004 0.000 2.878 28 R HA 0.357 4.697 4.340 -0.000 0.000 0.239 28 R C -0.387 175.912 176.300 -0.002 0.000 1.515 28 R CA 0.284 56.383 56.100 -0.003 0.000 1.210 28 R CB -0.564 29.734 30.300 -0.003 0.000 1.209 28 R HN 0.744 nan 8.270 nan 0.000 0.610 29 V N -1.595 118.319 119.914 -0.001 0.000 2.962 29 V HA 0.509 4.629 4.120 -0.000 0.000 0.313 29 V C -0.051 176.045 176.094 0.004 0.000 1.099 29 V CA -0.920 61.381 62.300 0.001 0.000 0.971 29 V CB 2.322 34.145 31.823 -0.001 0.000 1.028 29 V HN 0.209 nan 8.190 nan 0.000 0.430 30 T N 4.998 119.556 114.554 0.007 0.000 2.771 30 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 30 T C -0.341 174.369 174.700 0.016 0.000 0.954 30 T CA -0.028 62.078 62.100 0.011 0.000 1.045 30 T CB 1.001 69.877 68.868 0.013 0.000 0.917 30 T HN 0.871 nan 8.240 nan 0.000 0.484 31 L N 6.174 127.408 121.223 0.019 0.000 2.325 31 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 31 L C 0.472 177.365 176.870 0.038 0.000 1.089 31 L CA -0.062 54.794 54.840 0.027 0.000 0.836 31 L CB 0.404 42.477 42.059 0.025 0.000 1.184 31 L HN 0.522 nan 8.230 nan 0.000 0.444 32 V N 3.800 123.740 119.914 0.044 0.000 2.894 32 V HA 0.841 4.961 4.120 -0.000 0.000 0.373 32 V C 0.652 176.783 176.094 0.062 0.000 1.286 32 V CA 0.203 62.531 62.300 0.046 0.000 1.331 32 V CB -0.960 30.884 31.823 0.035 0.000 1.415 32 V HN 1.239 nan 8.190 nan 0.000 0.585 33 G N 1.085 109.940 108.800 0.090 0.000 2.728 33 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.294 33 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.294 33 G C -0.861 174.166 174.900 0.211 0.000 1.342 33 G CA -0.008 45.176 45.100 0.140 0.000 0.866 33 G HN 2.108 nan 8.290 nan 0.000 0.534 34 Y N -0.962 119.371 120.300 0.054 0.000 2.581 34 Y HA 0.857 5.406 4.550 -0.001 0.000 0.345 34 Y C -0.566 175.369 175.900 0.059 0.000 1.036 34 Y CA -0.966 57.172 58.100 0.063 0.000 1.042 34 Y CB 2.269 40.786 38.460 0.094 0.000 1.289 34 Y HN 0.855 nan 8.280 nan 0.000 0.471 35 E N 2.149 122.287 120.200 -0.104 0.000 2.210 35 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 35 E C -1.861 174.679 176.600 -0.100 0.000 0.883 35 E CA -0.812 55.483 56.400 -0.176 0.000 0.761 35 E CB 1.518 31.190 29.700 -0.047 0.000 1.156 35 E HN 0.643 nan 8.360 nan 0.000 0.412 36 K N 4.166 124.470 120.400 -0.160 0.000 2.182 36 K HA 0.466 4.785 4.320 -0.000 0.000 0.262 36 K C 0.313 176.899 176.600 -0.022 0.000 0.957 36 K CA -0.335 55.934 56.287 -0.031 0.000 0.842 36 K CB 1.383 33.854 32.500 -0.048 0.000 1.099 36 K HN 0.641 nan 8.250 nan 0.000 0.438 37 I N -1.691 118.886 120.570 0.012 0.000 4.160 37 I HA 0.398 4.568 4.170 -0.000 0.000 0.325 37 I C 0.317 176.439 176.117 0.010 0.000 1.455 37 I CA -0.474 60.829 61.300 0.005 0.000 1.142 37 I CB 0.768 38.773 38.000 0.008 0.000 1.262 37 I HN 0.723 nan 8.210 nan 0.000 0.483 38 G N 0.900 109.711 108.800 0.017 0.000 2.746 38 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.685 38 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.685 38 G C 0.180 175.094 174.900 0.022 0.000 1.350 38 G CA -0.408 44.701 45.100 0.016 0.000 0.837 38 G HN 0.669 nan 8.290 nan 0.000 0.564 39 S N -1.387 114.324 115.700 0.019 0.000 3.521 39 S HA 0.093 4.563 4.470 -0.000 0.000 0.328 39 S C 2.681 177.299 174.600 0.031 0.000 1.165 39 S CA 2.204 60.417 58.200 0.021 0.000 0.941 39 S CB -1.361 61.849 63.200 0.017 0.000 0.951 39 S HN 2.934 nan 8.310 nan 0.000 0.539 40 G N 0.293 109.116 108.800 0.039 0.000 2.179 40 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 40 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 40 G C -0.176 174.767 174.900 0.072 0.000 1.010 40 G CA 0.546 45.679 45.100 0.056 0.000 0.736 40 G HN 0.722 nan 8.290 nan 0.000 0.513 41 R N -0.269 120.273 120.500 0.069 0.000 2.229 41 R HA 0.566 4.906 4.340 -0.000 0.000 0.332 41 R C 0.096 176.462 176.300 0.110 0.000 0.989 41 R CA -0.271 55.874 56.100 0.075 0.000 0.842 41 R CB 1.888 32.218 30.300 0.050 0.000 1.119 41 R HN 0.471 nan 8.270 nan 0.000 0.456 42 V N -0.622 119.379 119.914 0.146 0.000 2.789 42 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 42 V C -0.337 175.879 176.094 0.204 0.000 1.073 42 V CA -0.735 61.710 62.300 0.241 0.000 0.921 42 V CB 2.246 34.291 31.823 0.371 0.000 1.009 42 V HN 0.598 nan 8.190 nan 0.000 0.426 43 T N 2.923 117.622 114.554 0.241 0.000 2.879 43 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 43 T C -0.395 174.431 174.700 0.210 0.000 0.993 43 T CA -0.377 61.823 62.100 0.166 0.000 0.975 43 T CB 1.655 70.585 68.868 0.103 0.000 0.981 43 T HN 0.694 nan 8.240 nan 0.000 0.439 44 V N 4.695 124.695 119.914 0.144 0.000 2.567 44 V HA 0.570 4.690 4.120 -0.000 0.000 0.289 44 V C -0.118 176.028 176.094 0.086 0.000 1.049 44 V CA -0.597 61.779 62.300 0.127 0.000 0.969 44 V CB 1.216 33.072 31.823 0.056 0.000 0.995 44 V HN 0.750 nan 8.190 nan 0.000 0.471 45 I N 4.350 124.969 120.570 0.082 0.000 2.582 45 I HA 0.682 4.852 4.170 -0.000 0.000 0.292 45 I C -0.481 175.661 176.117 0.043 0.000 1.066 45 I CA -0.703 60.631 61.300 0.056 0.000 1.053 45 I CB 2.162 40.195 38.000 0.055 0.000 1.241 45 I HN 0.537 nan 8.210 nan 0.000 0.421 46 V N 2.685 122.616 119.914 0.028 0.000 3.130 46 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 46 V C -1.068 175.033 176.094 0.012 0.000 1.158 46 V CA -0.757 61.554 62.300 0.019 0.000 1.029 46 V CB 2.408 34.238 31.823 0.012 0.000 1.057 46 V HN 0.671 nan 8.190 nan 0.000 0.436 47 R N 0.946 121.451 120.500 0.009 0.000 2.621 47 R HA 0.924 5.264 4.340 -0.000 0.000 0.284 47 R C -0.029 176.272 176.300 0.002 0.000 0.998 47 R CA 0.072 56.175 56.100 0.005 0.000 0.895 47 R CB 1.499 31.805 30.300 0.009 0.000 1.195 47 R HN 1.645 nan 8.270 nan 0.000 0.450 48 G N 0.913 109.711 108.800 -0.002 0.000 2.321 48 G HA2 0.113 4.073 3.960 -0.000 0.000 0.296 48 G HA3 0.113 4.073 3.960 -0.000 0.000 0.296 48 G C -1.580 173.316 174.900 -0.007 0.000 1.287 48 G CA -0.888 44.209 45.100 -0.004 0.000 0.846 48 G HN 0.351 nan 8.290 nan 0.000 0.508 49 D N -0.576 119.820 120.400 -0.007 0.000 2.478 49 D HA 0.191 4.831 4.640 -0.000 0.000 0.234 49 D C 1.662 177.954 176.300 -0.013 0.000 1.154 49 D CA 0.514 54.508 54.000 -0.010 0.000 0.874 49 D CB 1.839 42.634 40.800 -0.008 0.000 1.198 49 D HN 0.410 nan 8.370 nan 0.000 0.455 50 V N 2.614 122.518 119.914 -0.016 0.000 2.380 50 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 50 V C 1.938 178.020 176.094 -0.021 0.000 1.063 50 V CA 2.768 65.055 62.300 -0.022 0.000 1.055 50 V CB -0.401 31.408 31.823 -0.023 0.000 0.657 50 V HN 0.728 nan 8.190 nan 0.000 0.455 51 S N -1.165 114.526 115.700 -0.016 0.000 2.406 51 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 51 S C 1.793 176.385 174.600 -0.013 0.000 1.020 51 S CA 0.997 59.189 58.200 -0.014 0.000 0.965 51 S CB -0.379 62.814 63.200 -0.011 0.000 0.798 51 S HN 0.699 nan 8.310 nan 0.000 0.488 52 E N 1.452 121.645 120.200 -0.012 0.000 2.072 52 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 52 E C 2.375 178.968 176.600 -0.012 0.000 0.982 52 E CA 0.899 57.293 56.400 -0.010 0.000 0.803 52 E CB -0.729 28.966 29.700 -0.008 0.000 0.755 52 E HN 0.435 nan 8.360 nan 0.000 0.453 53 V N 1.778 121.683 119.914 -0.015 0.000 2.332 53 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 53 V C 2.428 178.509 176.094 -0.021 0.000 1.055 53 V CA 1.862 64.152 62.300 -0.018 0.000 1.038 53 V CB -0.514 31.295 31.823 -0.023 0.000 0.651 53 V HN 0.251 nan 8.190 nan 0.000 0.450 54 Q N -0.266 119.520 119.800 -0.023 0.000 2.020 54 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 54 Q C 2.462 178.452 176.000 -0.016 0.000 0.982 54 Q CA 1.874 57.663 55.803 -0.022 0.000 0.838 54 Q CB -0.511 28.214 28.738 -0.022 0.000 0.899 54 Q HN 0.663 nan 8.270 nan 0.000 0.423 55 A N 0.506 123.318 122.820 -0.013 0.000 1.892 55 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 55 A C 2.277 179.854 177.584 -0.011 0.000 1.188 55 A CA 2.102 54.132 52.037 -0.011 0.000 0.631 55 A CB -0.816 18.178 19.000 -0.010 0.000 0.822 55 A HN 0.293 nan 8.150 nan 0.000 0.447 56 S N -0.781 114.913 115.700 -0.011 0.000 2.356 56 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 56 S C 1.913 176.507 174.600 -0.010 0.000 1.032 56 S CA 1.457 59.650 58.200 -0.011 0.000 1.005 56 S CB -0.465 62.729 63.200 -0.009 0.000 0.867 56 S HN 0.354 nan 8.310 nan 0.000 0.449 57 V N 1.612 121.520 119.914 -0.011 0.000 2.358 57 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 57 V C 2.499 178.589 176.094 -0.007 0.000 1.047 57 V CA 1.963 64.258 62.300 -0.008 0.000 1.035 57 V CB -1.300 30.517 31.823 -0.009 0.000 0.658 57 V HN 0.497 nan 8.190 nan 0.000 0.452 58 T N 0.607 115.156 114.554 -0.008 0.000 2.684 58 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 58 T C 2.066 176.761 174.700 -0.008 0.000 1.036 58 T CA 1.822 63.917 62.100 -0.007 0.000 1.148 58 T CB -0.447 68.416 68.868 -0.008 0.000 0.863 58 T HN 0.577 nan 8.240 nan 0.000 0.436 59 A N 1.273 124.086 122.820 -0.010 0.000 1.902 59 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 59 A C 2.617 180.192 177.584 -0.015 0.000 1.181 59 A CA 1.864 53.893 52.037 -0.012 0.000 0.623 59 A CB -1.359 17.633 19.000 -0.013 0.000 0.818 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 G N 0.189 108.980 108.800 -0.015 0.000 2.459 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 60 G C 1.537 176.427 174.900 -0.016 0.000 1.183 60 G CA 1.184 46.273 45.100 -0.018 0.000 0.776 60 G HN 0.470 nan 8.290 nan 0.000 0.552 61 I N 0.467 121.031 120.570 -0.010 0.000 2.226 61 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 61 I C 2.783 178.895 176.117 -0.009 0.000 1.100 61 I CA 1.260 62.556 61.300 -0.007 0.000 1.374 61 I CB -0.317 37.682 38.000 -0.001 0.000 1.057 61 I HN 0.263 nan 8.210 nan 0.000 0.413 62 E N 0.851 121.046 120.200 -0.010 0.000 2.070 62 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 62 E C 1.652 178.244 176.600 -0.014 0.000 1.004 62 E CA 1.452 57.846 56.400 -0.010 0.000 0.805 62 E CB -0.136 29.558 29.700 -0.010 0.000 0.744 62 E HN 0.453 nan 8.360 nan 0.000 0.451 63 N N 0.700 119.390 118.700 -0.018 0.000 2.515 63 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 63 N C 1.653 177.147 175.510 -0.027 0.000 1.109 63 N CA 0.394 53.431 53.050 -0.022 0.000 0.903 63 N CB -0.052 38.420 38.487 -0.026 0.000 0.969 63 N HN 0.290 nan 8.380 nan 0.000 0.450 64 I N -0.920 119.634 120.570 -0.026 0.000 3.001 64 I HA 0.011 4.181 4.170 -0.000 0.000 0.268 64 I C 1.604 177.708 176.117 -0.021 0.000 1.267 64 I CA 0.704 61.987 61.300 -0.028 0.000 1.472 64 I CB -0.203 37.781 38.000 -0.027 0.000 1.089 64 I HN -0.155 nan 8.210 nan 0.000 0.468 65 R N 0.903 121.393 120.500 -0.016 0.000 2.120 65 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 65 R C 2.262 178.553 176.300 -0.015 0.000 1.123 65 R CA 1.357 57.449 56.100 -0.013 0.000 0.975 65 R CB -0.410 29.884 30.300 -0.010 0.000 0.866 65 R HN 0.433 nan 8.270 nan 0.000 0.446 66 R N 0.284 120.773 120.500 -0.019 0.000 2.115 66 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 66 R C 0.400 176.687 176.300 -0.021 0.000 1.111 66 R CA 0.584 56.672 56.100 -0.020 0.000 0.976 66 R CB 0.016 30.302 30.300 -0.023 0.000 0.870 66 R HN -0.023 nan 8.270 nan 0.000 0.445 67 V N 3.259 123.157 119.914 -0.026 0.000 2.470 67 V HA 0.004 4.124 4.120 -0.000 0.000 0.276 67 V C -0.067 176.016 176.094 -0.019 0.000 1.040 67 V CA -0.554 61.729 62.300 -0.028 0.000 1.008 67 V CB 0.831 32.631 31.823 -0.038 0.000 0.990 67 V HN 0.233 nan 8.190 nan 0.000 0.477 68 N N 4.352 123.043 118.700 -0.015 0.000 2.438 68 N HA 0.220 4.960 4.740 -0.000 0.000 0.267 68 N C 1.248 176.754 175.510 -0.006 0.000 1.222 68 N CA 1.099 54.144 53.050 -0.009 0.000 0.930 68 N CB 1.051 39.534 38.487 -0.006 0.000 1.083 68 N HN 1.110 nan 8.380 nan 0.000 0.476 69 G N 0.976 109.774 108.800 -0.003 0.000 2.159 69 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 69 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 69 G C 0.515 175.415 174.900 -0.000 0.000 0.977 69 G CA 0.057 45.158 45.100 0.001 0.000 0.652 69 G HN 0.846 nan 8.290 nan 0.000 0.531 70 G N -0.370 108.426 108.800 -0.006 0.000 2.444 70 G HA2 0.569 4.529 3.960 -0.000 0.000 0.268 70 G HA3 0.569 4.529 3.960 -0.000 0.000 0.268 70 G C -0.327 174.571 174.900 -0.004 0.000 1.203 70 G CA -0.096 44.998 45.100 -0.009 0.000 0.835 70 G HN 0.426 nan 8.290 nan 0.000 0.543 71 E N 0.440 120.640 120.200 -0.001 0.000 2.290 71 E HA 0.289 4.639 4.350 -0.000 0.000 0.274 71 E C -1.111 175.492 176.600 0.005 0.000 0.889 71 E CA -0.753 55.649 56.400 0.003 0.000 0.760 71 E CB 2.878 32.583 29.700 0.008 0.000 1.206 71 E HN 0.250 nan 8.360 nan 0.000 0.419 72 V N 4.691 124.608 119.914 0.004 0.000 2.461 72 V HA 0.092 4.212 4.120 -0.000 0.000 0.275 72 V C 1.048 177.150 176.094 0.013 0.000 1.047 72 V CA 0.254 62.559 62.300 0.009 0.000 0.955 72 V CB 0.772 32.599 31.823 0.007 0.000 0.988 72 V HN 0.719 nan 8.190 nan 0.000 0.471 73 L N 3.588 124.822 121.223 0.018 0.000 2.200 73 L HA 0.192 4.532 4.340 -0.000 0.000 0.200 73 L C 1.006 177.887 176.870 0.018 0.000 1.072 73 L CA 0.745 55.596 54.840 0.018 0.000 0.787 73 L CB 0.198 42.270 42.059 0.022 0.000 0.957 73 L HN 0.816 nan 8.230 nan 0.000 0.459 74 S N -0.410 115.304 115.700 0.023 0.000 2.671 74 S HA 0.642 5.111 4.470 -0.000 0.000 0.277 74 S C -1.198 173.427 174.600 0.040 0.000 1.165 74 S CA -0.866 57.350 58.200 0.026 0.000 0.822 74 S CB 2.301 65.512 63.200 0.017 0.000 1.150 74 S HN 0.352 nan 8.310 nan 0.000 0.479 75 N N -0.769 117.966 118.700 0.058 0.000 2.859 75 N HA 0.707 5.447 4.740 -0.000 0.000 0.250 75 N C -1.457 174.148 175.510 0.158 0.000 1.341 75 N CA -0.653 52.446 53.050 0.081 0.000 0.881 75 N CB 1.299 39.817 38.487 0.052 0.000 1.516 75 N HN 0.936 nan 8.380 nan 0.000 0.503 76 H N -0.683 118.391 119.070 0.007 0.000 3.037 76 H HA 0.682 5.238 4.556 0.000 0.000 0.336 76 H C -1.803 173.529 175.328 0.006 0.000 1.323 76 H CA -0.589 55.463 56.048 0.006 0.000 1.159 76 H CB 1.294 31.059 29.762 0.005 0.000 1.882 76 H HN 0.675 nan 8.280 nan 0.000 0.535 77 I N 3.747 123.935 120.570 -0.636 0.000 2.619 77 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 77 I C -0.690 175.131 176.117 -0.494 0.000 1.100 77 I CA -0.706 60.356 61.300 -0.396 0.000 1.043 77 I CB 2.175 40.045 38.000 -0.215 0.000 1.239 77 I HN 0.362 nan 8.210 nan 0.000 0.420 78 I N 4.307 124.749 120.570 -0.213 0.000 2.418 78 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 78 I C 0.917 176.996 176.117 -0.063 0.000 1.008 78 I CA -0.283 60.953 61.300 -0.106 0.000 1.104 78 I CB 2.092 40.086 38.000 -0.011 0.000 1.264 78 I HN 0.743 nan 8.210 nan 0.000 0.438 79 A N 6.098 128.887 122.820 -0.050 0.000 1.898 79 A HA 0.120 4.440 4.320 -0.000 0.000 0.214 79 A C 1.248 178.822 177.584 -0.018 0.000 1.183 79 A CA 1.020 53.037 52.037 -0.034 0.000 0.622 79 A CB 0.062 19.044 19.000 -0.029 0.000 0.824 79 A HN 0.714 nan 8.150 nan 0.000 0.444 80 R N 0.434 120.930 120.500 -0.008 0.000 2.585 80 R HA 0.278 4.618 4.340 -0.000 0.000 0.278 80 R C -2.892 173.414 176.300 0.011 0.000 1.663 80 R CA -1.497 54.602 56.100 -0.003 0.000 1.592 80 R CB 1.105 31.402 30.300 -0.004 0.000 1.200 80 R HN 0.300 nan 8.270 nan 0.000 0.611 81 P HA -0.044 nan 4.420 nan 0.000 0.271 81 P C -0.603 176.722 177.300 0.042 0.000 1.216 81 P CA -0.052 63.068 63.100 0.033 0.000 0.771 81 P CB 0.662 32.373 31.700 0.019 0.000 0.864 82 H N 2.050 121.105 119.070 -0.024 0.000 2.848 82 H HA -0.030 4.526 4.556 -0.000 0.000 0.341 82 H C 1.245 176.542 175.328 -0.051 0.000 1.060 82 H CA 0.535 56.565 56.048 -0.030 0.000 1.444 82 H CB 0.901 30.643 29.762 -0.032 0.000 1.446 82 H HN 0.622 nan 8.280 nan 0.000 0.583 83 E N 3.762 123.829 120.200 -0.222 0.000 2.130 83 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 83 E C 1.625 178.211 176.600 -0.024 0.000 0.998 83 E CA 1.621 57.975 56.400 -0.076 0.000 0.806 83 E CB -0.038 29.601 29.700 -0.103 0.000 0.738 83 E HN 0.814 nan 8.360 nan 0.000 0.459 84 N N -0.861 117.920 118.700 0.135 0.000 2.205 84 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 84 N C 1.558 176.717 175.510 -0.584 0.000 1.015 84 N CA 0.657 53.561 53.050 -0.243 0.000 0.862 84 N CB 0.034 38.527 38.487 0.010 0.000 0.986 84 N HN 0.123 nan 8.380 nan 0.000 0.429 85 L N 1.342 122.421 121.223 -0.241 0.000 2.156 85 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 85 L C 2.197 178.943 176.870 -0.207 0.000 1.095 85 L CA 1.108 55.829 54.840 -0.199 0.000 0.770 85 L CB -0.473 41.544 42.059 -0.069 0.000 0.914 85 L HN 0.132 nan 8.230 nan 0.000 0.439 86 E N -0.327 119.761 120.200 -0.187 0.000 2.114 86 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 86 E C 1.997 178.595 176.600 -0.004 0.000 1.008 86 E CA 2.086 58.451 56.400 -0.059 0.000 0.810 86 E CB -0.404 29.315 29.700 0.032 0.000 0.739 86 E HN 0.789 nan 8.360 nan 0.000 0.456 87 Y N -2.519 117.797 120.300 0.026 0.000 2.449 87 Y HA 0.310 4.859 4.550 -0.000 0.000 0.254 87 Y C 1.885 177.794 175.900 0.015 0.000 1.140 87 Y CA -0.120 57.991 58.100 0.018 0.000 1.272 87 Y CB -0.100 38.370 38.460 0.017 0.000 1.114 87 Y HN -0.228 nan 8.280 nan 0.000 0.525 88 V N 0.873 120.743 119.914 -0.073 0.000 2.685 88 V HA 0.079 4.199 4.120 -0.000 0.000 0.244 88 V C 0.646 176.732 176.094 -0.013 0.000 1.054 88 V CA 0.446 62.738 62.300 -0.013 0.000 1.076 88 V CB 0.019 31.796 31.823 -0.076 0.000 0.725 88 V HN 0.212 nan 8.190 nan 0.000 0.467 89 L N 1.453 122.653 121.223 -0.038 0.000 2.334 89 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 89 L C -2.147 174.720 176.870 -0.004 0.000 1.020 89 L CA -1.643 53.185 54.840 -0.020 0.000 0.812 89 L CB 1.578 43.621 42.059 -0.027 0.000 1.264 89 L HN 0.014 nan 8.230 nan 0.000 0.439 90 P HA 0.110 nan 4.420 nan 0.000 0.218 90 P C 0.348 177.654 177.300 0.009 0.000 1.793 90 P CA 0.195 63.296 63.100 0.003 0.000 0.941 90 P CB -0.457 31.235 31.700 -0.013 0.000 1.919 91 I N -3.203 117.374 120.570 0.012 0.000 3.974 91 I HA 0.277 4.447 4.170 -0.000 0.000 0.334 91 I C 0.137 176.267 176.117 0.021 0.000 1.437 91 I CA -0.506 60.805 61.300 0.017 0.000 1.113 91 I CB 0.130 38.137 38.000 0.012 0.000 1.063 91 I HN -0.102 nan 8.210 nan 0.000 0.400 92 L N 0.000 121.238 121.223 0.024 0.000 2.949 92 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 92 L CA 0.000 54.857 54.840 0.029 0.000 0.813 92 L CB 0.000 42.082 42.059 0.039 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502