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 1b8m_1_A DATA FIRST_RESID 8 DATA SEQUENCE GELSVcDSIS EWVTAADKKT AVDMSGGTVT VLEKVPVSKG QLKQYFYETK DATA SEQUENCE cNPMGYTKEG cRGIDKRHWN SQcRTTQSYV RALTMDSKKR IGWRFIRIDT DATA SEQUENCE ScVcTLTIK 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 8 G C 0.000 174.904 174.900 0.007 0.000 0.946 8 G CA 0.000 45.106 45.100 0.009 0.000 0.502 9 E N 0.283 120.487 120.200 0.008 0.000 2.373 9 E HA 0.509 4.862 4.350 0.004 0.000 0.263 9 E C -1.199 175.404 176.600 0.005 0.000 1.073 9 E CA -0.456 55.948 56.400 0.006 0.000 0.894 9 E CB 2.386 32.090 29.700 0.007 0.000 1.008 9 E HN 0.194 nan 8.360 nan 0.000 0.420 10 L N 1.849 123.073 121.223 0.003 0.000 2.298 10 L HA 0.267 4.610 4.340 0.004 0.000 0.284 10 L C -0.805 176.066 176.870 0.002 0.000 1.013 10 L CA -0.004 54.837 54.840 0.002 0.000 0.824 10 L CB 1.440 43.498 42.059 -0.003 0.000 1.221 10 L HN 0.327 nan 8.230 nan 0.000 0.418 11 S N 2.869 118.572 115.700 0.005 0.000 2.654 11 S HA 0.258 4.730 4.470 0.004 0.000 0.283 11 S C 0.899 175.501 174.600 0.004 0.000 1.180 11 S CA -0.339 57.863 58.200 0.003 0.000 1.021 11 S CB 1.904 65.106 63.200 0.004 0.000 1.018 11 S HN 0.587 nan 8.310 nan 0.000 0.532 12 V N 0.800 120.713 119.914 -0.001 0.000 2.626 12 V HA -0.025 4.097 4.120 0.004 0.000 0.252 12 V C 0.250 176.347 176.094 0.006 0.000 1.067 12 V CA 1.318 63.617 62.300 -0.000 0.000 1.081 12 V CB -0.276 31.540 31.823 -0.012 0.000 0.686 12 V HN 0.890 nan 8.190 nan 0.000 0.468 13 c N 0.753 119.356 118.600 0.005 0.000 2.507 13 c HA 0.517 5.090 4.570 0.004 0.000 0.319 13 c C -0.496 173.602 174.090 0.014 0.000 1.208 13 c CA -1.301 55.033 56.329 0.008 0.000 1.619 13 c CB 1.193 43.699 42.510 -0.005 0.000 2.230 13 c HN 0.438 nan 8.230 nan 0.000 0.492 14 D N 2.047 122.462 120.400 0.024 0.000 2.304 14 D HA 0.472 5.114 4.640 0.004 0.000 0.250 14 D C -0.031 176.270 176.300 0.003 0.000 1.107 14 D CA 0.606 54.622 54.000 0.028 0.000 0.885 14 D CB 1.427 42.260 40.800 0.054 0.000 1.192 14 D HN 0.751 nan 8.370 nan 0.000 0.436 15 S N 1.389 117.087 115.700 -0.003 0.000 2.595 15 S HA 0.725 5.198 4.470 0.004 0.000 0.281 15 S C -0.567 174.014 174.600 -0.032 0.000 1.117 15 S CA -0.954 57.231 58.200 -0.024 0.000 0.873 15 S CB 1.849 65.032 63.200 -0.030 0.000 1.108 15 S HN 0.449 nan 8.310 nan 0.000 0.477 16 I N 0.976 121.511 120.570 -0.057 0.000 2.689 16 I HA 0.699 4.872 4.170 0.004 0.000 0.299 16 I C -1.175 174.860 176.117 -0.137 0.000 1.059 16 I CA -0.419 60.838 61.300 -0.073 0.000 1.055 16 I CB 2.239 40.203 38.000 -0.060 0.000 1.243 16 I HN 0.887 nan 8.210 nan 0.000 0.425 17 S N 5.226 120.811 115.700 -0.192 0.000 2.570 17 S HA 0.668 5.141 4.470 0.004 0.000 0.286 17 S C -1.534 172.822 174.600 -0.407 0.000 1.099 17 S CA -0.786 57.172 58.200 -0.404 0.000 0.913 17 S CB 1.955 64.816 63.200 -0.565 0.000 1.085 17 S HN 0.679 nan 8.310 nan 0.000 0.480 18 E N -0.040 119.830 120.200 -0.550 0.000 2.390 18 E HA 0.281 4.633 4.350 0.004 0.000 0.280 18 E C -1.943 174.457 176.600 -0.333 0.000 0.992 18 E CA -1.031 55.170 56.400 -0.332 0.000 0.790 18 E CB 0.718 30.356 29.700 -0.104 0.000 1.248 18 E HN 0.575 nan 8.360 nan 0.000 0.447 19 W N 1.945 123.249 121.300 0.007 0.000 2.437 19 W HA 0.385 5.049 4.660 0.005 0.000 0.312 19 W C -0.361 176.256 176.519 0.163 0.000 1.242 19 W CA -0.430 56.977 57.345 0.103 0.000 1.340 19 W CB 1.076 30.552 29.460 0.026 0.000 1.327 19 W HN 0.200 nan 8.180 nan 0.000 0.476 20 V N 3.803 123.954 119.914 0.395 0.000 2.439 20 V HA 0.268 4.390 4.120 0.004 0.000 0.282 20 V C 0.550 176.884 176.094 0.400 0.000 1.039 20 V CA -0.660 61.839 62.300 0.332 0.000 0.913 20 V CB 1.311 33.287 31.823 0.255 0.000 0.983 20 V HN 0.439 nan 8.190 nan 0.000 0.460 21 T N 3.282 117.997 114.554 0.270 0.000 2.882 21 T HA 0.440 4.792 4.350 0.004 0.000 0.287 21 T C 1.291 176.026 174.700 0.059 0.000 1.014 21 T CA 0.308 62.448 62.100 0.068 0.000 1.049 21 T CB 1.469 70.361 68.868 0.040 0.000 1.001 21 T HN 0.886 nan 8.240 nan 0.000 0.525 22 A N 3.077 125.861 122.820 -0.061 0.000 1.940 22 A HA 0.047 4.370 4.320 0.004 0.000 0.219 22 A C 2.567 180.176 177.584 0.041 0.000 1.176 22 A CA 2.069 54.137 52.037 0.051 0.000 0.631 22 A CB -1.222 17.757 19.000 -0.035 0.000 0.814 22 A HN 0.999 nan 8.150 nan 0.000 0.446 23 A N -0.338 122.478 122.820 -0.007 0.000 1.948 23 A HA -0.212 4.111 4.320 0.004 0.000 0.220 23 A C 1.645 179.246 177.584 0.027 0.000 1.177 23 A CA 1.838 53.876 52.037 0.003 0.000 0.636 23 A CB -0.461 18.533 19.000 -0.010 0.000 0.815 23 A HN 0.494 nan 8.150 nan 0.000 0.449 24 D N -1.454 118.976 120.400 0.050 0.000 2.340 24 D HA 0.066 4.708 4.640 0.004 0.000 0.220 24 D C 0.583 176.920 176.300 0.061 0.000 1.039 24 D CA 0.575 54.609 54.000 0.057 0.000 0.866 24 D CB 0.186 41.029 40.800 0.072 0.000 0.913 24 D HN 0.456 nan 8.370 nan 0.000 0.523 25 K N 0.853 121.299 120.400 0.076 0.000 3.262 25 K HA 0.077 4.399 4.320 0.004 0.000 0.166 25 K C 0.701 177.332 176.600 0.052 0.000 1.091 25 K CA -0.257 56.066 56.287 0.060 0.000 0.798 25 K CB 0.612 33.167 32.500 0.092 0.000 0.953 25 K HN -0.324 nan 8.250 nan 0.000 0.588 26 K N 0.206 120.623 120.400 0.029 0.000 2.217 26 K HA -0.012 4.310 4.320 0.004 0.000 0.202 26 K C 0.505 177.107 176.600 0.004 0.000 1.051 26 K CA 1.252 57.549 56.287 0.017 0.000 0.952 26 K CB 0.291 32.795 32.500 0.007 0.000 0.736 26 K HN 0.538 nan 8.250 nan 0.000 0.453 27 T N -2.715 111.836 114.554 -0.005 0.000 2.906 27 T HA 0.834 5.186 4.350 0.004 0.000 0.295 27 T C -0.897 173.787 174.700 -0.026 0.000 1.061 27 T CA -0.614 61.478 62.100 -0.013 0.000 1.000 27 T CB 2.109 70.971 68.868 -0.010 0.000 1.103 27 T HN 0.023 nan 8.240 nan 0.000 0.486 28 A N 1.518 124.321 122.820 -0.029 0.000 2.612 28 A HA 0.727 5.049 4.320 0.004 0.000 0.293 28 A C -1.023 176.554 177.584 -0.011 0.000 1.075 28 A CA -0.862 51.149 52.037 -0.042 0.000 0.680 28 A CB 1.437 20.382 19.000 -0.092 0.000 1.279 28 A HN 1.012 nan 8.150 nan 0.000 0.411 29 V N 2.537 122.453 119.914 0.003 0.000 2.509 29 V HA 0.434 4.556 4.120 0.004 0.000 0.284 29 V C -0.021 176.133 176.094 0.099 0.000 1.047 29 V CA -0.290 62.035 62.300 0.042 0.000 0.952 29 V CB 1.190 33.039 31.823 0.044 0.000 0.988 29 V HN 1.040 nan 8.190 nan 0.000 0.469 30 D N 3.546 124.009 120.400 0.105 0.000 2.437 30 D HA 0.211 4.854 4.640 0.004 0.000 0.259 30 D C 1.184 177.576 176.300 0.154 0.000 1.118 30 D CA -0.881 53.205 54.000 0.143 0.000 1.017 30 D CB 0.960 41.811 40.800 0.084 0.000 1.120 30 D HN 0.420 nan 8.370 nan 0.000 0.541 31 M N 0.563 120.186 119.600 0.038 0.000 2.089 31 M HA -0.254 4.228 4.480 0.004 0.000 0.257 31 M C 1.621 177.883 176.300 -0.063 0.000 1.071 31 M CA 2.705 57.877 55.300 -0.212 0.000 1.096 31 M CB -0.249 32.143 32.600 -0.346 0.000 1.330 31 M HN 0.539 nan 8.290 nan 0.000 0.403 32 S N -0.992 114.697 115.700 -0.018 0.000 2.603 32 S HA 0.175 4.647 4.470 0.004 0.000 0.229 32 S C 1.404 176.017 174.600 0.022 0.000 0.972 32 S CA 0.565 58.765 58.200 -0.001 0.000 0.935 32 S CB -0.506 62.697 63.200 0.004 0.000 0.769 32 S HN 0.922 nan 8.310 nan 0.000 0.536 33 G N -0.195 108.632 108.800 0.045 0.000 2.144 33 G HA2 -0.045 3.918 3.960 0.004 0.000 0.218 33 G HA3 -0.045 3.918 3.960 0.004 0.000 0.218 33 G C 0.279 175.202 174.900 0.037 0.000 0.988 33 G CA -0.281 44.848 45.100 0.049 0.000 0.659 33 G HN 1.064 nan 8.290 nan 0.000 0.522 34 G N -0.870 107.951 108.800 0.035 0.000 2.462 34 G HA2 0.631 4.594 3.960 0.004 0.000 0.319 34 G HA3 0.631 4.594 3.960 0.004 0.000 0.319 34 G C -0.152 174.763 174.900 0.025 0.000 1.171 34 G CA 0.322 45.437 45.100 0.025 0.000 0.920 34 G HN 0.481 nan 8.290 nan 0.000 0.499 35 T N 0.131 114.694 114.554 0.015 0.000 2.837 35 T HA 0.527 4.880 4.350 0.004 0.000 0.285 35 T C 0.279 174.981 174.700 0.004 0.000 0.984 35 T CA -0.246 61.859 62.100 0.009 0.000 1.049 35 T CB 1.252 70.122 68.868 0.004 0.000 0.947 35 T HN 0.852 nan 8.240 nan 0.000 0.472 36 V N 0.617 120.531 119.914 0.000 0.000 3.102 36 V HA 0.802 4.925 4.120 0.004 0.000 0.312 36 V C -0.278 175.808 176.094 -0.013 0.000 1.135 36 V CA -0.963 61.333 62.300 -0.007 0.000 1.022 36 V CB 2.042 33.863 31.823 -0.004 0.000 1.056 36 V HN 0.730 nan 8.190 nan 0.000 0.436 37 T N 1.937 116.480 114.554 -0.019 0.000 2.767 37 T HA 0.572 4.924 4.350 0.004 0.000 0.284 37 T C -0.281 174.404 174.700 -0.024 0.000 0.973 37 T CA -0.225 61.864 62.100 -0.020 0.000 0.996 37 T CB 1.310 70.165 68.868 -0.023 0.000 0.927 37 T HN 0.681 nan 8.240 nan 0.000 0.456 38 V N 5.810 125.721 119.914 -0.006 0.000 2.432 38 V HA 0.279 4.401 4.120 0.004 0.000 0.271 38 V C 0.565 176.656 176.094 -0.005 0.000 1.046 38 V CA -0.659 61.651 62.300 0.017 0.000 0.945 38 V CB 0.496 32.377 31.823 0.098 0.000 0.992 38 V HN 0.713 nan 8.190 nan 0.000 0.471 39 L N 3.884 125.076 121.223 -0.052 0.000 2.464 39 L HA 0.276 4.618 4.340 0.004 0.000 0.264 39 L C 1.522 178.348 176.870 -0.073 0.000 1.199 39 L CA -0.346 54.449 54.840 -0.075 0.000 0.818 39 L CB 0.365 42.352 42.059 -0.120 0.000 1.102 39 L HN 0.604 nan 8.230 nan 0.000 0.473 40 E N 0.909 121.061 120.200 -0.079 0.000 2.112 40 E HA 0.014 4.366 4.350 0.004 0.000 0.190 40 E C -0.101 176.426 176.600 -0.120 0.000 0.979 40 E CA 1.151 57.493 56.400 -0.097 0.000 0.814 40 E CB 0.252 29.904 29.700 -0.079 0.000 0.762 40 E HN 0.504 nan 8.360 nan 0.000 0.460 41 K N 0.266 120.606 120.400 -0.100 0.000 2.426 41 K HA 0.395 4.717 4.320 0.004 0.000 0.251 41 K C -0.733 175.817 176.600 -0.083 0.000 0.941 41 K CA -0.679 55.556 56.287 -0.087 0.000 0.808 41 K CB 3.165 35.628 32.500 -0.061 0.000 1.265 41 K HN -0.164 nan 8.250 nan 0.000 0.432 42 V N -0.456 119.427 119.914 -0.051 0.000 2.384 42 V HA 0.501 4.624 4.120 0.004 0.000 0.287 42 V C -2.770 173.344 176.094 0.034 0.000 1.020 42 V CA -2.729 59.559 62.300 -0.021 0.000 0.850 42 V CB 0.994 32.847 31.823 0.051 0.000 0.987 42 V HN 0.532 nan 8.190 nan 0.000 0.436 43 P HA 0.468 nan 4.420 nan 0.000 0.276 43 P C -0.508 176.842 177.300 0.083 0.000 1.235 43 P CA -0.081 63.045 63.100 0.045 0.000 0.772 43 P CB 1.322 33.040 31.700 0.030 0.000 0.871 44 V N -0.064 119.886 119.914 0.060 0.000 3.007 44 V HA 0.601 4.724 4.120 0.004 0.000 0.311 44 V C 0.000 176.116 176.094 0.037 0.000 1.120 44 V CA -1.042 61.293 62.300 0.059 0.000 0.980 44 V CB 1.813 33.669 31.823 0.055 0.000 1.033 44 V HN 0.416 nan 8.190 nan 0.000 0.429 45 S N 1.583 117.301 115.700 0.031 0.000 2.560 45 S HA 0.365 4.837 4.470 0.004 0.000 0.284 45 S C 0.675 175.285 174.600 0.016 0.000 1.327 45 S CA 0.933 59.145 58.200 0.020 0.000 1.055 45 S CB -0.166 63.044 63.200 0.016 0.000 0.868 45 S HN 1.055 nan 8.310 nan 0.000 0.506 46 K N 0.858 121.265 120.400 0.012 0.000 3.573 46 K HA -0.143 4.179 4.320 0.004 0.000 0.280 46 K C 0.451 177.056 176.600 0.008 0.000 1.257 46 K CA 0.708 57.000 56.287 0.008 0.000 0.990 46 K CB -1.819 30.685 32.500 0.006 0.000 1.297 46 K HN 1.050 nan 8.250 nan 0.000 0.488 47 G N -0.044 108.763 108.800 0.011 0.000 2.491 47 G HA2 0.206 4.169 3.960 0.004 0.000 0.183 47 G HA3 0.206 4.169 3.960 0.004 0.000 0.183 47 G C -1.941 172.967 174.900 0.013 0.000 1.221 47 G CA -0.563 44.543 45.100 0.009 0.000 0.996 47 G HN -0.008 nan 8.290 nan 0.000 0.474 48 Q N -0.568 119.238 119.800 0.010 0.000 2.379 48 Q HA 0.671 5.013 4.340 0.004 0.000 0.278 48 Q C -1.222 174.784 176.000 0.010 0.000 1.068 48 Q CA -0.679 55.130 55.803 0.010 0.000 0.816 48 Q CB 2.954 31.690 28.738 -0.003 0.000 1.387 48 Q HN 0.495 nan 8.270 nan 0.000 0.413 49 L N 1.045 122.278 121.223 0.016 0.000 2.334 49 L HA 0.583 4.925 4.340 0.004 0.000 0.273 49 L C -0.329 176.536 176.870 -0.008 0.000 1.013 49 L CA -0.902 53.951 54.840 0.021 0.000 0.816 49 L CB 1.693 43.779 42.059 0.046 0.000 1.278 49 L HN 0.359 nan 8.230 nan 0.000 0.431 50 K N 1.628 122.022 120.400 -0.010 0.000 2.205 50 K HA 0.232 4.555 4.320 0.004 0.000 0.279 50 K C -0.609 175.883 176.600 -0.180 0.000 1.027 50 K CA -0.473 55.739 56.287 -0.124 0.000 0.932 50 K CB 0.863 33.263 32.500 -0.168 0.000 1.032 50 K HN 0.515 nan 8.250 nan 0.000 0.466 51 Q N 2.953 122.581 119.800 -0.286 0.000 2.295 51 Q HA 0.144 4.486 4.340 0.004 0.000 0.259 51 Q C -1.284 174.376 176.000 -0.567 0.000 0.976 51 Q CA 0.122 55.717 55.803 -0.347 0.000 0.923 51 Q CB 0.680 29.243 28.738 -0.291 0.000 1.185 51 Q HN 0.443 nan 8.270 nan 0.000 0.410 52 Y N 1.491 121.543 120.300 -0.415 0.000 2.576 52 Y HA 0.515 5.067 4.550 0.004 0.000 0.346 52 Y C -0.761 174.840 175.900 -0.499 0.000 1.018 52 Y CA -0.783 57.173 58.100 -0.241 0.000 1.050 52 Y CB 1.494 39.996 38.460 0.071 0.000 1.280 52 Y HN 0.451 nan 8.280 nan 0.000 0.474 53 F N 0.517 120.751 119.950 0.473 0.000 2.563 53 F HA 0.353 4.884 4.527 0.007 0.000 0.316 53 F C -1.118 174.842 175.800 0.268 0.000 1.076 53 F CA -1.380 56.813 58.000 0.320 0.000 0.921 53 F CB 1.371 40.479 39.000 0.180 0.000 1.209 53 F HN 0.331 nan 8.300 nan 0.000 0.462 54 Y N 3.157 123.537 120.300 0.134 0.000 2.593 54 Y HA 0.351 4.903 4.550 0.004 0.000 0.331 54 Y C -0.223 175.584 175.900 -0.155 0.000 0.986 54 Y CA -0.711 57.203 58.100 -0.309 0.000 1.262 54 Y CB 0.230 38.333 38.460 -0.595 0.000 1.098 54 Y HN 0.644 nan 8.280 nan 0.000 0.506 55 E N 2.658 122.640 120.200 -0.363 0.000 2.214 55 E HA 0.607 4.959 4.350 0.004 0.000 0.274 55 E C -1.135 175.219 176.600 -0.410 0.000 0.977 55 E CA -1.035 55.199 56.400 -0.276 0.000 0.827 55 E CB 1.807 31.439 29.700 -0.113 0.000 1.130 55 E HN 0.380 nan 8.360 nan 0.000 0.394 56 T N 2.538 116.937 114.554 -0.258 0.000 2.841 56 T HA 0.402 4.755 4.350 0.004 0.000 0.285 56 T C -0.782 173.841 174.700 -0.128 0.000 0.991 56 T CA -0.977 60.995 62.100 -0.214 0.000 0.966 56 T CB 1.044 69.824 68.868 -0.146 0.000 0.962 56 T HN 0.574 nan 8.240 nan 0.000 0.438 57 K N 0.367 120.701 120.400 -0.110 0.000 2.466 57 K HA 0.729 5.051 4.320 0.004 0.000 0.260 57 K C -0.878 175.684 176.600 -0.063 0.000 1.011 57 K CA -0.933 55.307 56.287 -0.078 0.000 0.871 57 K CB 0.777 33.233 32.500 -0.074 0.000 1.404 57 K HN 0.436 nan 8.250 nan 0.000 0.450 58 c N 1.710 120.280 118.600 -0.050 0.000 2.642 58 c HA 0.101 4.673 4.570 0.004 0.000 0.420 58 c C 0.529 174.593 174.090 -0.042 0.000 1.349 58 c CA -0.291 56.014 56.329 -0.040 0.000 1.821 58 c CB -0.909 41.581 42.510 -0.034 0.000 2.637 58 c HN 0.707 nan 8.230 nan 0.000 0.605 59 N N 4.332 123.010 118.700 -0.037 0.000 2.420 59 N HA 0.123 4.866 4.740 0.004 0.000 0.262 59 N C -0.932 174.547 175.510 -0.051 0.000 1.144 59 N CA -1.342 51.683 53.050 -0.042 0.000 0.952 59 N CB 1.149 39.617 38.487 -0.032 0.000 1.081 59 N HN 0.493 nan 8.380 nan 0.000 0.480 60 P HA 0.015 nan 4.420 nan 0.000 0.231 60 P C 0.377 177.630 177.300 -0.079 0.000 1.168 60 P CA 0.813 63.879 63.100 -0.058 0.000 0.779 60 P CB 0.372 32.044 31.700 -0.046 0.000 0.844 61 M N -0.093 119.454 119.600 -0.088 0.000 2.989 61 M HA 0.356 4.838 4.480 0.004 0.000 0.307 61 M C 0.658 176.840 176.300 -0.196 0.000 1.224 61 M CA -0.362 54.864 55.300 -0.124 0.000 0.984 61 M CB 1.012 33.561 32.600 -0.085 0.000 1.264 61 M HN -0.149 nan 8.290 nan 0.000 0.525 62 G N -1.004 107.668 108.800 -0.212 0.000 3.108 62 G HA2 0.434 4.396 3.960 0.004 0.000 0.268 62 G HA3 0.434 4.396 3.960 0.004 0.000 0.268 62 G C -0.710 173.940 174.900 -0.416 0.000 1.361 62 G CA -0.336 44.607 45.100 -0.262 0.000 1.047 62 G HN 0.317 nan 8.290 nan 0.000 0.540 63 Y N -0.528 119.768 120.300 -0.006 0.000 2.457 63 Y HA 0.178 4.730 4.550 0.004 0.000 0.263 63 Y C 2.147 178.044 175.900 -0.004 0.000 1.164 63 Y CA 0.656 58.754 58.100 -0.004 0.000 1.274 63 Y CB 0.694 39.153 38.460 -0.003 0.000 1.097 63 Y HN 0.430 nan 8.280 nan 0.000 0.523 64 T N -3.989 110.617 114.554 0.087 0.000 3.308 64 T HA 0.253 4.606 4.350 0.004 0.000 0.270 64 T C 0.977 175.687 174.700 0.017 0.000 0.992 64 T CA -0.443 61.690 62.100 0.055 0.000 0.931 64 T CB 0.073 68.970 68.868 0.049 0.000 1.142 64 T HN 0.109 nan 8.240 nan 0.000 0.525 65 K N 0.818 121.218 120.400 -0.001 0.000 2.167 65 K HA 0.045 4.367 4.320 0.004 0.000 0.203 65 K C 1.970 178.569 176.600 -0.001 0.000 1.052 65 K CA 0.779 57.058 56.287 -0.014 0.000 0.956 65 K CB 0.190 32.669 32.500 -0.034 0.000 0.735 65 K HN 0.313 nan 8.250 nan 0.000 0.451 66 E N -0.057 120.149 120.200 0.011 0.000 2.112 66 E HA 0.021 4.374 4.350 0.004 0.000 0.190 66 E C 0.975 177.588 176.600 0.021 0.000 0.979 66 E CA 0.636 57.046 56.400 0.017 0.000 0.814 66 E CB 0.431 30.145 29.700 0.024 0.000 0.762 66 E HN 0.301 nan 8.360 nan 0.000 0.460 67 G N -0.402 108.412 108.800 0.025 0.000 2.466 67 G HA2 0.258 4.221 3.960 0.004 0.000 0.291 67 G HA3 0.258 4.221 3.960 0.004 0.000 0.291 67 G C -0.831 174.084 174.900 0.025 0.000 1.460 67 G CA -0.717 44.398 45.100 0.026 0.000 0.791 67 G HN 0.111 nan 8.290 nan 0.000 0.505 68 c N 0.220 118.830 118.600 0.017 0.000 2.604 68 c HA 0.605 5.177 4.570 0.004 0.000 0.396 68 c C 1.320 175.423 174.090 0.021 0.000 1.282 68 c CA -0.722 55.614 56.329 0.013 0.000 2.292 68 c CB 0.114 42.621 42.510 -0.005 0.000 2.633 68 c HN 0.741 nan 8.230 nan 0.000 0.620 69 R N 0.672 121.186 120.500 0.022 0.000 2.679 69 R HA 0.341 4.683 4.340 0.004 0.000 0.268 69 R C 1.507 177.816 176.300 0.016 0.000 1.044 69 R CA 1.340 57.453 56.100 0.021 0.000 1.105 69 R CB 0.016 30.326 30.300 0.018 0.000 0.989 69 R HN 1.206 nan 8.270 nan 0.000 0.447 70 G N 2.190 111.001 108.800 0.018 0.000 2.205 70 G HA2 -0.285 3.678 3.960 0.004 0.000 0.269 70 G HA3 -0.285 3.678 3.960 0.004 0.000 0.269 70 G C 0.412 175.331 174.900 0.032 0.000 0.977 70 G CA 0.128 45.240 45.100 0.020 0.000 0.652 70 G HN 0.413 nan 8.290 nan 0.000 0.539 71 I N 1.185 121.778 120.570 0.038 0.000 2.836 71 I HA 0.146 4.319 4.170 0.004 0.000 0.285 71 I C 0.599 176.777 176.117 0.101 0.000 1.174 71 I CA -0.993 60.346 61.300 0.065 0.000 1.405 71 I CB 0.768 38.805 38.000 0.061 0.000 1.385 71 I HN 0.111 nan 8.210 nan 0.000 0.594 72 D N 5.830 126.335 120.400 0.175 0.000 2.435 72 D HA 0.025 4.668 4.640 0.004 0.000 0.230 72 D C 1.015 177.388 176.300 0.123 0.000 1.215 72 D CA -0.196 53.893 54.000 0.148 0.000 0.947 72 D CB 0.581 41.513 40.800 0.220 0.000 1.048 72 D HN 0.238 nan 8.370 nan 0.000 0.512 73 K N 3.033 123.463 120.400 0.049 0.000 2.281 73 K HA -0.162 4.160 4.320 0.004 0.000 0.203 73 K C 1.627 178.194 176.600 -0.054 0.000 1.046 73 K CA 0.702 57.004 56.287 0.025 0.000 0.938 73 K CB 0.011 32.517 32.500 0.009 0.000 0.737 73 K HN 0.463 nan 8.250 nan 0.000 0.458 74 R N -0.050 120.345 120.500 -0.174 0.000 2.120 74 R HA -0.097 4.245 4.340 0.004 0.000 0.234 74 R C 1.546 177.617 176.300 -0.381 0.000 1.123 74 R CA 1.483 57.383 56.100 -0.334 0.000 0.975 74 R CB -0.296 29.679 30.300 -0.542 0.000 0.866 74 R HN 0.541 nan 8.270 nan 0.000 0.446 75 H N -3.264 115.686 119.070 -0.200 0.000 3.058 75 H HA 0.191 4.749 4.556 0.004 0.000 0.258 75 H C -0.377 174.567 175.328 -0.640 0.000 1.015 75 H CA -0.493 55.245 56.048 -0.515 0.000 1.210 75 H CB 0.576 29.846 29.762 -0.819 0.000 1.481 75 H HN 0.042 nan 8.280 nan 0.000 0.492 76 W N 0.462 121.820 121.300 0.096 0.000 3.029 76 W HA 0.438 5.099 4.660 0.003 0.000 0.339 76 W C -0.668 175.868 176.519 0.029 0.000 1.198 76 W CA -0.923 56.457 57.345 0.058 0.000 1.148 76 W CB 0.971 30.465 29.460 0.056 0.000 1.451 76 W HN -0.197 nan 8.180 nan 0.000 0.564 77 N N 0.487 119.380 118.700 0.322 0.000 2.404 77 N HA 0.671 5.414 4.740 0.004 0.000 0.297 77 N C -0.855 174.738 175.510 0.139 0.000 1.163 77 N CA -0.409 52.744 53.050 0.172 0.000 0.864 77 N CB 2.054 40.613 38.487 0.119 0.000 1.247 77 N HN 0.476 nan 8.380 nan 0.000 0.510 78 S N -0.349 115.396 115.700 0.076 0.000 2.651 78 S HA 0.614 5.086 4.470 0.004 0.000 0.279 78 S C -1.119 173.492 174.600 0.018 0.000 1.148 78 S CA -0.776 57.442 58.200 0.030 0.000 0.837 78 S CB 2.816 66.024 63.200 0.014 0.000 1.138 78 S HN 0.530 nan 8.310 nan 0.000 0.478 79 Q N -0.286 119.513 119.800 -0.002 0.000 2.327 79 Q HA 0.424 4.766 4.340 0.004 0.000 0.265 79 Q C -1.938 174.053 176.000 -0.014 0.000 0.993 79 Q CA -0.609 55.192 55.803 -0.003 0.000 0.885 79 Q CB 2.038 30.775 28.738 -0.001 0.000 1.379 79 Q HN 0.943 nan 8.270 nan 0.000 0.408 80 c N 3.132 121.725 118.600 -0.012 0.000 2.325 80 c HA 0.592 5.164 4.570 0.004 0.000 0.347 80 c C -0.118 173.960 174.090 -0.021 0.000 1.263 80 c CA -0.316 56.002 56.329 -0.017 0.000 1.806 80 c CB -0.320 42.183 42.510 -0.012 0.000 2.405 80 c HN 0.648 nan 8.230 nan 0.000 0.537 81 R N 1.785 122.270 120.500 -0.026 0.000 2.686 81 R HA 0.495 4.838 4.340 0.004 0.000 0.286 81 R C -0.514 175.765 176.300 -0.035 0.000 0.969 81 R CA -0.425 55.658 56.100 -0.029 0.000 0.898 81 R CB 1.593 31.876 30.300 -0.028 0.000 1.183 81 R HN 0.605 nan 8.270 nan 0.000 0.456 82 T N 2.131 116.662 114.554 -0.038 0.000 2.870 82 T HA 0.146 4.499 4.350 0.004 0.000 0.300 82 T C 0.458 175.128 174.700 -0.050 0.000 0.989 82 T CA -0.027 62.046 62.100 -0.046 0.000 1.139 82 T CB 0.686 69.524 68.868 -0.050 0.000 0.920 82 T HN 0.679 nan 8.240 nan 0.000 0.537 83 T N 1.511 116.032 114.554 -0.054 0.000 2.912 83 T HA 0.564 4.916 4.350 0.004 0.000 0.288 83 T C -0.482 174.170 174.700 -0.080 0.000 1.030 83 T CA -1.142 60.921 62.100 -0.062 0.000 1.020 83 T CB 1.497 70.332 68.868 -0.054 0.000 1.056 83 T HN 0.534 nan 8.240 nan 0.000 0.480 84 Q N 0.749 120.484 119.800 -0.108 0.000 2.194 84 Q HA 0.744 5.086 4.340 0.004 0.000 0.245 84 Q C -0.579 175.308 176.000 -0.188 0.000 0.993 84 Q CA -1.120 54.590 55.803 -0.154 0.000 0.930 84 Q CB 1.823 30.443 28.738 -0.196 0.000 1.238 84 Q HN 0.750 nan 8.270 nan 0.000 0.486 85 S N -0.587 114.971 115.700 -0.237 0.000 2.565 85 S HA 0.467 4.939 4.470 0.004 0.000 0.269 85 S C -1.983 172.462 174.600 -0.257 0.000 1.153 85 S CA -0.616 57.458 58.200 -0.210 0.000 0.835 85 S CB 0.674 63.840 63.200 -0.056 0.000 1.122 85 S HN 0.440 nan 8.310 nan 0.000 0.462 86 Y N 1.279 121.615 120.300 0.060 0.000 2.313 86 Y HA 0.628 5.178 4.550 -0.000 0.000 0.332 86 Y C 0.388 176.449 175.900 0.268 0.000 1.071 86 Y CA -0.339 57.848 58.100 0.145 0.000 1.169 86 Y CB 1.413 39.942 38.460 0.115 0.000 1.192 86 Y HN 0.420 nan 8.280 nan 0.000 0.487 87 V N 5.232 125.419 119.914 0.454 0.000 2.709 87 V HA 0.535 4.658 4.120 0.004 0.000 0.308 87 V C -0.773 175.528 176.094 0.345 0.000 1.062 87 V CA -1.113 61.428 62.300 0.402 0.000 0.901 87 V CB 1.755 33.753 31.823 0.293 0.000 1.003 87 V HN 0.865 nan 8.190 nan 0.000 0.425 88 R N 4.784 125.392 120.500 0.181 0.000 2.390 88 R HA 0.779 5.122 4.340 0.004 0.000 0.291 88 R C -0.499 175.976 176.300 0.291 0.000 1.070 88 R CA 0.490 56.512 56.100 -0.130 0.000 1.014 88 R CB 1.253 31.235 30.300 -0.529 0.000 1.007 88 R HN 1.013 nan 8.270 nan 0.000 0.466 89 A N 4.039 127.034 122.820 0.293 0.000 2.572 89 A HA 0.362 4.684 4.320 0.004 0.000 0.295 89 A C -1.743 175.731 177.584 -0.183 0.000 1.072 89 A CA -0.834 51.365 52.037 0.271 0.000 0.691 89 A CB 1.480 20.699 19.000 0.364 0.000 1.291 89 A HN 0.638 nan 8.150 nan 0.000 0.404 90 L N 2.550 123.352 121.223 -0.700 0.000 2.407 90 L HA 0.502 4.844 4.340 0.004 0.000 0.282 90 L C 0.680 177.314 176.870 -0.395 0.000 1.110 90 L CA 0.906 55.167 54.840 -0.965 0.000 0.863 90 L CB -0.161 41.254 42.059 -1.073 0.000 1.207 90 L HN 0.895 nan 8.230 nan 0.000 0.454 91 T N 2.043 116.427 114.554 -0.284 0.000 2.905 91 T HA 0.679 5.031 4.350 0.004 0.000 0.283 91 T C -0.305 174.321 174.700 -0.122 0.000 1.031 91 T CA -0.954 61.062 62.100 -0.141 0.000 1.002 91 T CB 1.619 70.441 68.868 -0.077 0.000 1.200 91 T HN 0.568 nan 8.240 nan 0.000 0.560 92 M N 2.770 122.326 119.600 -0.074 0.000 2.183 92 M HA 0.333 4.816 4.480 0.004 0.000 0.277 92 M C -1.538 174.742 176.300 -0.034 0.000 0.995 92 M CA -0.649 54.617 55.300 -0.057 0.000 0.969 92 M CB 1.579 34.145 32.600 -0.056 0.000 1.659 92 M HN 0.946 nan 8.290 nan 0.000 0.462 93 D N 2.936 123.321 120.400 -0.025 0.000 2.414 93 D HA 0.171 4.814 4.640 0.004 0.000 0.259 93 D C 0.924 177.217 176.300 -0.011 0.000 1.269 93 D CA 0.152 54.145 54.000 -0.013 0.000 1.028 93 D CB 0.386 41.183 40.800 -0.005 0.000 1.093 93 D HN 0.639 nan 8.370 nan 0.000 0.545 94 S N -1.058 114.638 115.700 -0.006 0.000 2.440 94 S HA -0.192 4.280 4.470 0.004 0.000 0.238 94 S C 1.265 175.861 174.600 -0.006 0.000 1.010 94 S CA 0.836 59.033 58.200 -0.005 0.000 0.972 94 S CB -0.348 62.850 63.200 -0.002 0.000 0.774 94 S HN 0.418 nan 8.310 nan 0.000 0.501 95 K N 0.812 121.208 120.400 -0.006 0.000 2.500 95 K HA 0.289 4.611 4.320 0.004 0.000 0.206 95 K C 0.086 176.681 176.600 -0.008 0.000 1.034 95 K CA -0.149 56.135 56.287 -0.005 0.000 1.179 95 K CB 0.124 32.622 32.500 -0.003 0.000 0.884 95 K HN 0.051 nan 8.250 nan 0.000 0.493 96 K N -0.714 119.679 120.400 -0.012 0.000 3.472 96 K HA -0.236 4.087 4.320 0.004 0.000 0.315 96 K C -0.622 175.967 176.600 -0.020 0.000 1.320 96 K CA 0.698 56.975 56.287 -0.016 0.000 0.962 96 K CB -1.516 30.976 32.500 -0.014 0.000 1.251 96 K HN 0.283 nan 8.250 nan 0.000 0.443 97 R N 1.237 121.727 120.500 -0.017 0.000 2.288 97 R HA 0.186 4.529 4.340 0.004 0.000 0.330 97 R C 0.542 176.823 176.300 -0.032 0.000 1.069 97 R CA -0.438 55.651 56.100 -0.018 0.000 0.941 97 R CB 0.357 30.652 30.300 -0.008 0.000 0.998 97 R HN -0.046 nan 8.270 nan 0.000 0.452 98 I N 2.844 123.389 120.570 -0.042 0.000 2.452 98 I HA 0.263 4.436 4.170 0.004 0.000 0.287 98 I C 1.003 177.073 176.117 -0.078 0.000 1.079 98 I CA 0.269 61.524 61.300 -0.075 0.000 1.387 98 I CB 0.499 38.451 38.000 -0.081 0.000 1.404 98 I HN 0.740 nan 8.210 nan 0.000 0.522 99 G N 5.462 114.189 108.800 -0.121 0.000 2.601 99 G HA2 0.403 4.365 3.960 0.004 0.000 0.291 99 G HA3 0.403 4.365 3.960 0.004 0.000 0.291 99 G C -2.205 172.602 174.900 -0.155 0.000 1.456 99 G CA -0.788 44.260 45.100 -0.085 0.000 0.804 99 G HN 0.398 nan 8.290 nan 0.000 0.499 100 W N 1.019 122.294 121.300 -0.042 0.000 2.345 100 W HA 0.659 5.320 4.660 0.003 0.000 0.308 100 W C 0.959 177.408 176.519 -0.117 0.000 1.273 100 W CA -0.145 57.148 57.345 -0.087 0.000 1.243 100 W CB 0.897 30.293 29.460 -0.107 0.000 1.260 100 W HN 0.231 nan 8.180 nan 0.000 0.509 101 R N 1.874 122.404 120.500 0.049 0.000 2.888 101 R HA 0.561 4.904 4.340 0.004 0.000 0.264 101 R C -1.489 174.759 176.300 -0.087 0.000 1.045 101 R CA -1.368 54.738 56.100 0.011 0.000 0.962 101 R CB 1.668 31.992 30.300 0.040 0.000 1.210 101 R HN 0.166 nan 8.270 nan 0.000 0.479 102 F N 2.525 122.537 119.950 0.105 0.000 2.385 102 F HA 0.407 4.936 4.527 0.004 0.000 0.360 102 F C 0.467 176.375 175.800 0.181 0.000 1.122 102 F CA -0.663 57.417 58.000 0.134 0.000 1.090 102 F CB 0.841 39.857 39.000 0.027 0.000 1.150 102 F HN 0.267 nan 8.300 nan 0.000 0.472 103 I N 1.778 122.546 120.570 0.330 0.000 2.607 103 I HA 0.668 4.841 4.170 0.004 0.000 0.305 103 I C -0.425 175.833 176.117 0.236 0.000 0.995 103 I CA -1.253 60.188 61.300 0.236 0.000 1.148 103 I CB 1.885 39.898 38.000 0.022 0.000 1.323 103 I HN 0.537 nan 8.210 nan 0.000 0.461 104 R N 5.803 126.356 120.500 0.089 0.000 2.349 104 R HA 0.790 5.132 4.340 0.004 0.000 0.299 104 R C -0.840 175.361 176.300 -0.166 0.000 1.027 104 R CA -0.596 55.392 56.100 -0.187 0.000 0.958 104 R CB 1.319 31.369 30.300 -0.416 0.000 1.047 104 R HN 0.933 nan 8.270 nan 0.000 0.468 105 I N -1.590 118.877 120.570 -0.172 0.000 2.969 105 I HA 0.426 4.598 4.170 0.004 0.000 0.307 105 I C -1.208 174.839 176.117 -0.116 0.000 1.149 105 I CA -1.381 59.828 61.300 -0.151 0.000 1.008 105 I CB 2.520 40.420 38.000 -0.168 0.000 1.232 105 I HN 0.406 nan 8.210 nan 0.000 0.435 106 D N 3.517 123.859 120.400 -0.097 0.000 2.382 106 D HA 0.163 4.805 4.640 0.004 0.000 0.259 106 D C 0.946 177.203 176.300 -0.072 0.000 1.224 106 D CA 0.461 54.409 54.000 -0.086 0.000 0.894 106 D CB 1.401 42.152 40.800 -0.083 0.000 1.127 106 D HN 0.813 nan 8.370 nan 0.000 0.487 107 T N -1.716 112.802 114.554 -0.061 0.000 3.004 107 T HA 0.219 4.572 4.350 0.004 0.000 0.266 107 T C 0.478 175.161 174.700 -0.027 0.000 0.986 107 T CA -0.136 61.945 62.100 -0.031 0.000 0.902 107 T CB 0.246 69.111 68.868 -0.006 0.000 1.118 107 T HN 0.338 nan 8.240 nan 0.000 0.522 108 S N -0.297 115.378 115.700 -0.042 0.000 2.611 108 S HA 0.576 5.048 4.470 0.004 0.000 0.268 108 S C -1.456 173.119 174.600 -0.041 0.000 1.156 108 S CA -0.843 57.336 58.200 -0.034 0.000 0.817 108 S CB 1.407 64.594 63.200 -0.023 0.000 1.122 108 S HN 0.627 nan 8.310 nan 0.000 0.466 109 c N 2.846 121.426 118.600 -0.034 0.000 2.407 109 c HA 0.825 5.398 4.570 0.004 0.000 0.328 109 c C -0.284 173.789 174.090 -0.028 0.000 1.137 109 c CA 0.215 56.524 56.329 -0.033 0.000 1.390 109 c CB -0.779 41.711 42.510 -0.032 0.000 1.989 109 c HN 1.279 nan 8.230 nan 0.000 0.432 110 V N 3.681 123.576 119.914 -0.031 0.000 2.919 110 V HA 0.756 4.879 4.120 0.004 0.000 0.316 110 V C 0.220 176.293 176.094 -0.035 0.000 1.077 110 V CA -0.607 61.673 62.300 -0.032 0.000 0.977 110 V CB 0.987 32.789 31.823 -0.035 0.000 1.039 110 V HN 0.941 nan 8.190 nan 0.000 0.441 111 c N 2.126 120.702 118.600 -0.041 0.000 2.405 111 c HA 0.798 5.371 4.570 0.004 0.000 0.365 111 c C 0.496 174.547 174.090 -0.066 0.000 1.233 111 c CA 0.478 56.778 56.329 -0.048 0.000 2.230 111 c CB 0.435 42.914 42.510 -0.051 0.000 2.443 111 c HN 1.140 nan 8.230 nan 0.000 0.556 112 T N 5.668 120.182 114.554 -0.066 0.000 2.991 112 T HA 0.475 4.827 4.350 0.004 0.000 0.303 112 T C -1.042 173.604 174.700 -0.090 0.000 1.015 112 T CA -0.322 61.729 62.100 -0.081 0.000 1.007 112 T CB 0.872 69.708 68.868 -0.053 0.000 1.034 112 T HN 0.482 nan 8.240 nan 0.000 0.446 113 L N 2.700 123.827 121.223 -0.159 0.000 2.375 113 L HA 0.743 5.086 4.340 0.004 0.000 0.271 113 L C 0.747 177.597 176.870 -0.034 0.000 1.107 113 L CA 0.210 54.937 54.840 -0.188 0.000 0.806 113 L CB 1.379 43.089 42.059 -0.583 0.000 1.146 113 L HN 0.656 nan 8.230 nan 0.000 0.447 114 T N 2.834 117.462 114.554 0.124 0.000 2.923 114 T HA 0.572 4.924 4.350 0.004 0.000 0.311 114 T C -0.258 174.628 174.700 0.310 0.000 1.183 114 T CA -0.636 61.569 62.100 0.175 0.000 1.020 114 T CB 0.796 69.721 68.868 0.094 0.000 1.165 114 T HN 0.474 nan 8.240 nan 0.000 0.482 115 I N 1.224 121.950 120.570 0.259 0.000 3.269 115 I HA 0.580 4.752 4.170 0.004 0.000 0.287 115 I C 0.143 176.324 176.117 0.107 0.000 1.152 115 I CA -0.574 60.839 61.300 0.188 0.000 1.263 115 I CB 0.288 38.351 38.000 0.105 0.000 1.439 115 I HN 0.854 nan 8.210 nan 0.000 0.637 116 K N 0.000 120.427 120.400 0.046 0.000 2.780 116 K HA 0.000 4.323 4.320 0.004 0.000 0.191 116 K CA 0.000 56.303 56.287 0.026 0.000 0.838 116 K CB 0.000 32.521 32.500 0.035 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543