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 3cq3_1_D DATA FIRST_RESID 5 DATA SEQUENCE NPLEAQAWAL LEAVYDPELG LDVVNLGLIY DLVVEPPRAY VRXTLTTPGC DATA SEQUENCE PLHDSLGEAV RQALSRLPGV EEVEVEVTFE PPWTLARLSE KARRLLGW 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.540 175.510 0.050 0.000 1.280 5 N CA 0.000 53.078 53.050 0.046 0.000 0.885 5 N CB 0.000 38.507 38.487 0.033 0.000 1.341 6 P HA 0.255 nan 4.420 nan 0.000 0.219 6 P C 1.639 178.963 177.300 0.040 0.000 1.154 6 P CA 0.691 63.815 63.100 0.039 0.000 0.826 6 P CB 0.346 32.063 31.700 0.027 0.000 0.795 7 L N -0.542 120.697 121.223 0.026 0.000 2.201 7 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 7 L C 2.494 179.369 176.870 0.008 0.000 1.105 7 L CA 1.158 56.005 54.840 0.012 0.000 0.775 7 L CB -0.589 41.469 42.059 -0.002 0.000 0.913 7 L HN -0.005 nan 8.230 nan 0.000 0.440 8 E N 0.790 121.008 120.200 0.031 0.000 2.031 8 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 8 E C 2.182 178.863 176.600 0.136 0.000 0.994 8 E CA 1.720 58.144 56.400 0.041 0.000 0.800 8 E CB -0.145 29.621 29.700 0.110 0.000 0.752 8 E HN 0.348 nan 8.360 nan 0.000 0.447 9 A N 0.453 123.385 122.820 0.187 0.000 1.883 9 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 9 A C 2.264 179.954 177.584 0.178 0.000 1.186 9 A CA 1.978 54.155 52.037 0.234 0.000 0.624 9 A CB -0.797 18.285 19.000 0.137 0.000 0.822 9 A HN 0.447 nan 8.150 nan 0.000 0.444 10 Q N -0.813 119.043 119.800 0.093 0.000 2.170 10 Q HA -0.096 4.243 4.340 -0.001 0.000 0.203 10 Q C 2.189 178.211 176.000 0.037 0.000 0.976 10 Q CA 1.267 57.106 55.803 0.060 0.000 0.858 10 Q CB -0.310 28.447 28.738 0.031 0.000 0.907 10 Q HN 0.645 nan 8.270 nan 0.000 0.433 11 A N -0.065 122.745 122.820 -0.017 0.000 1.902 11 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 11 A C 1.596 179.107 177.584 -0.120 0.000 1.181 11 A CA 1.271 53.232 52.037 -0.125 0.000 0.623 11 A CB -1.137 17.710 19.000 -0.254 0.000 0.818 11 A HN 0.635 nan 8.150 nan 0.000 0.443 12 W N -0.354 120.943 121.300 -0.006 0.000 2.355 12 W HA -0.069 4.591 4.660 -0.001 0.000 0.309 12 W C 2.811 179.325 176.519 -0.009 0.000 1.206 12 W CA 1.279 58.619 57.345 -0.010 0.000 1.284 12 W CB -0.170 29.288 29.460 -0.004 0.000 1.145 12 W HN 0.394 nan 8.180 nan 0.000 0.502 13 A N 0.183 123.143 122.820 0.234 0.000 1.908 13 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 13 A C 1.923 179.567 177.584 0.099 0.000 1.181 13 A CA 1.566 53.688 52.037 0.141 0.000 0.627 13 A CB -1.063 17.998 19.000 0.101 0.000 0.818 13 A HN 0.306 nan 8.150 nan 0.000 0.445 14 L N -0.658 120.603 121.223 0.064 0.000 2.046 14 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 14 L C 2.525 179.411 176.870 0.028 0.000 1.077 14 L CA 1.175 56.033 54.840 0.030 0.000 0.747 14 L CB -0.526 41.529 42.059 -0.007 0.000 0.896 14 L HN 0.381 nan 8.230 nan 0.000 0.432 15 L N -0.666 120.569 121.223 0.020 0.000 2.201 15 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 15 L C 2.330 179.220 176.870 0.033 0.000 1.105 15 L CA 1.059 55.903 54.840 0.007 0.000 0.775 15 L CB -0.481 41.569 42.059 -0.015 0.000 0.913 15 L HN 0.325 nan 8.230 nan 0.000 0.440 16 E N 0.107 120.353 120.200 0.076 0.000 2.418 16 E HA -0.108 4.241 4.350 -0.001 0.000 0.197 16 E C 1.971 178.627 176.600 0.092 0.000 1.026 16 E CA 0.745 57.168 56.400 0.039 0.000 0.862 16 E CB 0.091 29.834 29.700 0.072 0.000 0.799 16 E HN 0.471 nan 8.360 nan 0.000 0.518 17 A N 0.761 123.665 122.820 0.141 0.000 2.178 17 A HA 0.067 4.386 4.320 -0.001 0.000 0.211 17 A C 1.045 178.796 177.584 0.279 0.000 1.157 17 A CA -0.008 52.173 52.037 0.240 0.000 0.780 17 A CB 0.493 19.568 19.000 0.125 0.000 0.828 17 A HN -0.008 nan 8.150 nan 0.000 0.476 18 V N 1.716 121.713 119.914 0.138 0.000 2.356 18 V HA 0.185 4.305 4.120 -0.001 0.000 0.258 18 V C -0.715 175.420 176.094 0.068 0.000 1.065 18 V CA -0.221 62.135 62.300 0.094 0.000 0.935 18 V CB -0.795 31.028 31.823 0.001 0.000 1.061 18 V HN 0.389 nan 8.190 nan 0.000 0.484 19 Y N 2.317 122.600 120.300 -0.029 0.000 2.352 19 Y HA 0.418 4.967 4.550 -0.001 0.000 0.326 19 Y C 0.429 176.303 175.900 -0.043 0.000 1.166 19 Y CA -1.245 56.835 58.100 -0.033 0.000 1.182 19 Y CB 1.215 39.660 38.460 -0.025 0.000 1.216 19 Y HN 0.636 nan 8.280 nan 0.000 0.474 20 D N 3.381 123.795 120.400 0.023 0.000 2.280 20 D HA 0.289 4.929 4.640 -0.001 0.000 0.243 20 D C -2.070 174.248 176.300 0.030 0.000 1.129 20 D CA -2.117 51.875 54.000 -0.014 0.000 0.848 20 D CB 1.673 42.415 40.800 -0.097 0.000 1.107 20 D HN 0.177 nan 8.370 nan 0.000 0.471 21 P HA -0.130 nan 4.420 nan 0.000 0.215 21 P C 0.967 178.279 177.300 0.019 0.000 1.153 21 P CA 0.848 63.964 63.100 0.027 0.000 0.853 21 P CB 0.255 31.963 31.700 0.013 0.000 0.788 22 E N -0.582 119.619 120.200 0.003 0.000 2.077 22 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 22 E C 1.660 178.271 176.600 0.018 0.000 0.989 22 E CA 0.959 57.363 56.400 0.006 0.000 0.800 22 E CB -0.300 29.395 29.700 -0.008 0.000 0.746 22 E HN 0.178 nan 8.360 nan 0.000 0.452 23 L N -1.474 119.753 121.223 0.006 0.000 2.556 23 L HA 0.248 4.588 4.340 -0.001 0.000 0.226 23 L C 1.365 178.258 176.870 0.038 0.000 1.089 23 L CA 0.404 55.259 54.840 0.025 0.000 0.864 23 L CB 0.566 42.628 42.059 0.004 0.000 1.067 23 L HN 0.393 nan 8.230 nan 0.000 0.477 24 G N 0.874 109.705 108.800 0.051 0.000 2.143 24 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.248 24 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.248 24 G C -0.341 174.650 174.900 0.151 0.000 0.991 24 G CA 0.120 45.282 45.100 0.103 0.000 0.689 24 G HN 0.141 nan 8.290 nan 0.000 0.522 25 L N 0.618 121.864 121.223 0.037 0.000 2.283 25 L HA 0.624 4.964 4.340 -0.001 0.000 0.259 25 L C 0.270 176.859 176.870 -0.469 0.000 1.027 25 L CA -0.948 53.807 54.840 -0.140 0.000 0.828 25 L CB 1.252 43.232 42.059 -0.131 0.000 1.380 25 L HN 0.286 nan 8.230 nan 0.000 0.425 26 D N -0.085 119.783 120.400 -0.886 0.000 2.354 26 D HA 0.128 4.768 4.640 -0.001 0.000 0.247 26 D C 1.194 177.281 176.300 -0.355 0.000 1.138 26 D CA -0.264 53.243 54.000 -0.822 0.000 0.958 26 D CB 1.743 42.001 40.800 -0.904 0.000 1.144 26 D HN 0.374 nan 8.370 nan 0.000 0.458 27 V N -0.459 119.310 119.914 -0.243 0.000 2.490 27 V HA -0.211 3.908 4.120 -0.001 0.000 0.250 27 V C 2.081 178.125 176.094 -0.083 0.000 1.061 27 V CA 1.107 63.308 62.300 -0.164 0.000 1.064 27 V CB -0.854 30.883 31.823 -0.143 0.000 0.670 27 V HN 0.485 nan 8.190 nan 0.000 0.461 28 V N 1.367 121.258 119.914 -0.039 0.000 2.283 28 V HA -0.157 3.963 4.120 -0.001 0.000 0.243 28 V C 2.620 178.719 176.094 0.010 0.000 1.039 28 V CA 2.406 64.744 62.300 0.063 0.000 1.016 28 V CB -1.055 30.847 31.823 0.132 0.000 0.650 28 V HN 0.563 nan 8.190 nan 0.000 0.449 29 N N 0.075 118.740 118.700 -0.059 0.000 2.381 29 N HA -0.016 4.724 4.740 -0.001 0.000 0.182 29 N C 1.698 177.197 175.510 -0.018 0.000 1.025 29 N CA 0.936 53.950 53.050 -0.059 0.000 0.888 29 N CB -0.124 38.300 38.487 -0.105 0.000 0.965 29 N HN 0.404 nan 8.380 nan 0.000 0.438 30 L N -0.082 121.131 121.223 -0.016 0.000 2.376 30 L HA 0.014 4.354 4.340 -0.001 0.000 0.219 30 L C 1.173 178.215 176.870 0.287 0.000 1.133 30 L CA 0.523 55.413 54.840 0.085 0.000 0.816 30 L CB -0.313 41.702 42.059 -0.072 0.000 0.933 30 L HN 0.223 nan 8.230 nan 0.000 0.449 31 G N -0.348 108.567 108.800 0.192 0.000 2.137 31 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.237 31 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.237 31 G C 0.675 175.764 174.900 0.315 0.000 1.002 31 G CA 0.185 45.458 45.100 0.287 0.000 0.702 31 G HN 0.303 nan 8.290 nan 0.000 0.515 32 L N -0.171 121.092 121.223 0.066 0.000 2.418 32 L HA 0.228 4.568 4.340 -0.001 0.000 0.218 32 L C 0.993 177.715 176.870 -0.247 0.000 1.125 32 L CA 0.247 54.980 54.840 -0.179 0.000 0.835 32 L CB -0.116 41.756 42.059 -0.312 0.000 0.953 32 L HN 0.203 nan 8.230 nan 0.000 0.454 33 I N -0.344 120.222 120.570 -0.007 0.000 2.301 33 I HA 0.010 4.180 4.170 -0.001 0.000 0.292 33 I C 0.814 177.096 176.117 0.274 0.000 1.046 33 I CA 0.145 61.472 61.300 0.045 0.000 1.282 33 I CB 0.308 38.414 38.000 0.177 0.000 1.409 33 I HN 0.142 nan 8.210 nan 0.000 0.484 34 Y N 2.613 122.949 120.300 0.060 0.000 2.476 34 Y HA 0.050 4.599 4.550 -0.001 0.000 0.283 34 Y C 0.663 176.625 175.900 0.102 0.000 1.109 34 Y CA -0.261 57.888 58.100 0.081 0.000 1.246 34 Y CB 0.807 39.296 38.460 0.048 0.000 1.068 34 Y HN 0.496 nan 8.280 nan 0.000 0.552 35 D N -0.401 120.133 120.400 0.222 0.000 2.717 35 D HA 0.367 5.007 4.640 -0.001 0.000 0.223 35 D C -2.200 174.119 176.300 0.032 0.000 1.240 35 D CA -0.462 53.649 54.000 0.185 0.000 0.801 35 D CB 2.201 43.154 40.800 0.255 0.000 1.556 35 D HN -0.086 nan 8.370 nan 0.000 0.462 36 L N 2.800 124.049 121.223 0.044 0.000 2.516 36 L HA 0.702 5.042 4.340 -0.001 0.000 0.267 36 L C -1.942 174.924 176.870 -0.006 0.000 0.957 36 L CA -0.454 54.300 54.840 -0.143 0.000 0.860 36 L CB 1.906 43.631 42.059 -0.557 0.000 1.265 36 L HN 0.260 nan 8.230 nan 0.000 0.403 37 V N 5.452 125.397 119.914 0.052 0.000 2.525 37 V HA 0.607 4.727 4.120 -0.001 0.000 0.299 37 V C -0.842 175.266 176.094 0.024 0.000 1.034 37 V CA -0.649 61.696 62.300 0.075 0.000 0.863 37 V CB 1.998 33.903 31.823 0.138 0.000 0.999 37 V HN 0.468 nan 8.190 nan 0.000 0.423 38 V N 3.897 123.805 119.914 -0.010 0.000 2.376 38 V HA 0.648 4.768 4.120 -0.001 0.000 0.287 38 V C -0.532 175.560 176.094 -0.004 0.000 1.015 38 V CA -0.364 61.922 62.300 -0.022 0.000 0.834 38 V CB 1.687 33.476 31.823 -0.056 0.000 1.001 38 V HN 0.943 nan 8.190 nan 0.000 0.428 39 E N 6.612 126.812 120.200 -0.000 0.000 2.642 39 E HA 0.446 4.796 4.350 -0.001 0.000 0.284 39 E C -2.907 173.692 176.600 -0.002 0.000 1.039 39 E CA -1.961 54.440 56.400 0.001 0.000 0.777 39 E CB 1.772 31.473 29.700 0.002 0.000 1.473 39 E HN 0.353 nan 8.360 nan 0.000 0.388 40 P HA -0.070 nan 4.420 nan 0.000 0.263 40 P C -2.048 175.250 177.300 -0.004 0.000 1.162 40 P CA -0.372 62.725 63.100 -0.004 0.000 0.758 40 P CB 0.349 32.047 31.700 -0.004 0.000 0.773 41 P HA 0.104 nan 4.420 nan 0.000 0.253 41 P C -0.313 176.985 177.300 -0.005 0.000 1.459 41 P CA 0.439 63.536 63.100 -0.005 0.000 0.908 41 P CB 0.632 32.329 31.700 -0.005 0.000 1.470 42 R N 0.050 120.548 120.500 -0.003 0.000 2.803 42 R HA 0.818 5.158 4.340 -0.001 0.000 0.276 42 R C -0.797 175.507 176.300 0.007 0.000 0.978 42 R CA -0.865 55.237 56.100 0.003 0.000 0.939 42 R CB 2.315 32.620 30.300 0.008 0.000 1.179 42 R HN -0.086 nan 8.270 nan 0.000 0.472 43 A N 1.641 124.469 122.820 0.013 0.000 2.422 43 A HA 0.549 4.868 4.320 -0.001 0.000 0.302 43 A C -1.966 175.653 177.584 0.057 0.000 1.041 43 A CA -0.599 51.443 52.037 0.008 0.000 0.708 43 A CB 1.347 20.321 19.000 -0.043 0.000 1.257 43 A HN 0.751 nan 8.150 nan 0.000 0.414 44 Y N 1.740 121.992 120.300 -0.081 0.000 2.442 44 Y HA 0.666 5.216 4.550 -0.001 0.000 0.344 44 Y C -1.394 174.447 175.900 -0.098 0.000 0.976 44 Y CA -0.983 57.072 58.100 -0.075 0.000 1.040 44 Y CB 1.963 40.393 38.460 -0.051 0.000 1.228 44 Y HN 0.923 nan 8.280 nan 0.000 0.451 45 V N 7.699 127.115 119.914 -0.831 0.000 2.733 45 V HA 0.637 4.756 4.120 -0.001 0.000 0.306 45 V C -1.319 174.268 176.094 -0.845 0.000 1.084 45 V CA -0.593 61.278 62.300 -0.716 0.000 0.905 45 V CB 1.748 33.324 31.823 -0.412 0.000 1.010 45 V HN 1.019 nan 8.190 nan 0.000 0.424 49 L N 1.231 122.289 121.223 -0.274 0.000 2.286 49 L HA 0.540 4.879 4.340 -0.001 0.000 0.265 49 L C 1.925 178.664 176.870 -0.218 0.000 1.012 49 L CA -0.652 54.071 54.840 -0.196 0.000 0.818 49 L CB 1.918 43.980 42.059 0.005 0.000 1.337 49 L HN 0.992 nan 8.230 nan 0.000 0.438 50 T N -4.157 110.170 114.554 -0.379 0.000 3.085 50 T HA 0.014 4.363 4.350 -0.001 0.000 0.263 50 T C 0.604 175.335 174.700 0.051 0.000 1.127 50 T CA 0.579 62.376 62.100 -0.505 0.000 1.103 50 T CB -0.429 68.020 68.868 -0.699 0.000 0.921 50 T HN 0.725 nan 8.240 nan 0.000 0.510 51 T N 0.064 114.666 114.554 0.080 0.000 2.906 51 T HA 0.660 5.010 4.350 -0.001 0.000 0.295 51 T C -3.257 171.498 174.700 0.093 0.000 1.061 51 T CA -2.038 60.129 62.100 0.110 0.000 1.000 51 T CB 2.227 71.130 68.868 0.058 0.000 1.103 51 T HN -0.056 nan 8.240 nan 0.000 0.486 52 P HA 0.531 nan 4.420 nan 0.000 0.274 52 P C 0.438 177.513 177.300 -0.375 0.000 1.231 52 P CA 0.406 63.296 63.100 -0.351 0.000 0.790 52 P CB 0.366 31.915 31.700 -0.252 0.000 0.951 53 G N 0.813 109.175 108.800 -0.730 0.000 2.719 53 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.686 53 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.686 53 G C -0.711 174.200 174.900 0.018 0.000 1.201 53 G CA -0.873 44.048 45.100 -0.298 0.000 0.768 53 G HN 0.709 nan 8.290 nan 0.000 0.629 54 C N 4.454 123.815 119.300 0.102 0.000 2.499 54 C HA 0.615 5.075 4.460 -0.001 0.000 0.386 54 C C -0.409 174.628 174.990 0.078 0.000 1.293 54 C CA -0.635 58.478 59.018 0.158 0.000 1.884 54 C CB 0.363 28.182 27.740 0.132 0.000 2.509 54 C HN 0.785 nan 8.230 nan 0.000 0.566 55 P HA 0.160 nan 4.420 nan 0.000 0.278 55 P C 0.524 177.852 177.300 0.047 0.000 1.238 55 P CA -0.360 62.772 63.100 0.053 0.000 0.794 55 P CB 0.716 32.449 31.700 0.055 0.000 0.955 56 L N 0.483 121.737 121.223 0.053 0.000 2.189 56 L HA -0.127 4.213 4.340 -0.001 0.000 0.214 56 L C 1.416 178.339 176.870 0.088 0.000 1.097 56 L CA 1.788 56.663 54.840 0.058 0.000 0.764 56 L CB -1.224 40.871 42.059 0.059 0.000 0.900 56 L HN 0.595 nan 8.230 nan 0.000 0.436 57 H N -1.090 117.981 119.070 0.002 0.000 3.108 57 H HA 0.139 4.694 4.556 -0.001 0.000 0.329 57 H C -1.000 174.322 175.328 -0.010 0.000 0.978 57 H CA -0.854 55.191 56.048 -0.005 0.000 1.413 57 H CB 1.085 30.843 29.762 -0.007 0.000 1.670 57 H HN -0.103 nan 8.280 nan 0.000 0.512 58 D N 3.144 123.442 120.400 -0.170 0.000 2.600 58 D HA 0.068 4.708 4.640 -0.001 0.000 0.226 58 D C 0.584 176.881 176.300 -0.005 0.000 1.119 58 D CA 0.257 54.215 54.000 -0.071 0.000 1.051 58 D CB 0.312 41.040 40.800 -0.120 0.000 1.106 58 D HN 0.382 nan 8.370 nan 0.000 0.491 59 S N 1.347 117.173 115.700 0.210 0.000 2.399 59 S HA -0.163 4.307 4.470 -0.001 0.000 0.231 59 S C 1.631 176.265 174.600 0.057 0.000 1.022 59 S CA 0.309 58.632 58.200 0.204 0.000 0.983 59 S CB -0.025 63.259 63.200 0.141 0.000 0.803 59 S HN 0.464 nan 8.310 nan 0.000 0.480 60 L N 1.853 123.080 121.223 0.006 0.000 2.056 60 L HA 0.090 4.430 4.340 -0.001 0.000 0.207 60 L C 2.318 179.147 176.870 -0.068 0.000 1.078 60 L CA 1.759 56.574 54.840 -0.041 0.000 0.749 60 L CB -1.299 40.715 42.059 -0.075 0.000 0.901 60 L HN 0.317 nan 8.230 nan 0.000 0.433 61 G N -1.425 107.324 108.800 -0.084 0.000 2.402 61 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.216 61 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.216 61 G C 1.489 176.336 174.900 -0.088 0.000 1.162 61 G CA 0.833 45.866 45.100 -0.112 0.000 0.777 61 G HN 0.414 nan 8.290 nan 0.000 0.539 62 E N 1.142 121.307 120.200 -0.059 0.000 2.110 62 E HA 0.022 4.372 4.350 -0.001 0.000 0.193 62 E C 2.643 179.229 176.600 -0.024 0.000 0.988 62 E CA 1.421 57.800 56.400 -0.034 0.000 0.804 62 E CB -0.560 29.153 29.700 0.022 0.000 0.745 62 E HN 0.280 nan 8.360 nan 0.000 0.458 63 A N -0.059 122.751 122.820 -0.017 0.000 1.930 63 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 63 A C 2.499 180.060 177.584 -0.040 0.000 1.175 63 A CA 1.531 53.557 52.037 -0.017 0.000 0.627 63 A CB -0.687 18.308 19.000 -0.008 0.000 0.815 63 A HN 0.198 nan 8.150 nan 0.000 0.443 64 V N 0.161 120.036 119.914 -0.066 0.000 2.358 64 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 64 V C 2.739 178.777 176.094 -0.093 0.000 1.047 64 V CA 2.055 64.300 62.300 -0.092 0.000 1.035 64 V CB -0.778 30.968 31.823 -0.129 0.000 0.658 64 V HN 0.562 nan 8.190 nan 0.000 0.452 65 R N 0.023 120.471 120.500 -0.086 0.000 2.083 65 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 65 R C 2.330 178.596 176.300 -0.057 0.000 1.137 65 R CA 1.812 57.866 56.100 -0.077 0.000 0.951 65 R CB -0.521 29.738 30.300 -0.069 0.000 0.851 65 R HN 0.566 nan 8.270 nan 0.000 0.434 66 Q N -0.151 119.624 119.800 -0.042 0.000 2.061 66 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 66 Q C 2.113 178.094 176.000 -0.032 0.000 0.984 66 Q CA 1.748 57.534 55.803 -0.029 0.000 0.846 66 Q CB -0.367 28.360 28.738 -0.017 0.000 0.902 66 Q HN 0.395 nan 8.270 nan 0.000 0.421 67 A N 1.356 124.154 122.820 -0.037 0.000 1.873 67 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 67 A C 2.241 179.797 177.584 -0.047 0.000 1.193 67 A CA 1.490 53.506 52.037 -0.035 0.000 0.629 67 A CB -0.920 18.058 19.000 -0.038 0.000 0.826 67 A HN 0.322 nan 8.150 nan 0.000 0.447 68 L N -0.397 120.785 121.223 -0.068 0.000 2.131 68 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 68 L C 2.594 179.431 176.870 -0.054 0.000 1.092 68 L CA 1.308 56.102 54.840 -0.078 0.000 0.759 68 L CB -0.422 41.575 42.059 -0.104 0.000 0.903 68 L HN 0.303 nan 8.230 nan 0.000 0.435 69 S N -0.512 115.161 115.700 -0.044 0.000 2.507 69 S HA -0.057 4.413 4.470 -0.001 0.000 0.235 69 S C 1.833 176.418 174.600 -0.024 0.000 0.988 69 S CA 0.710 58.891 58.200 -0.032 0.000 0.944 69 S CB -0.182 63.002 63.200 -0.027 0.000 0.762 69 S HN 0.374 nan 8.310 nan 0.000 0.526 70 R N 0.480 120.966 120.500 -0.024 0.000 2.299 70 R HA 0.168 4.508 4.340 -0.001 0.000 0.197 70 R C 0.072 176.362 176.300 -0.016 0.000 0.971 70 R CA 0.167 56.257 56.100 -0.017 0.000 1.030 70 R CB -0.265 30.027 30.300 -0.013 0.000 0.932 70 R HN 0.368 nan 8.270 nan 0.000 0.477 71 L N 3.907 125.117 121.223 -0.022 0.000 2.416 71 L HA 0.155 4.495 4.340 -0.001 0.000 0.272 71 L C -1.821 175.041 176.870 -0.014 0.000 1.161 71 L CA -1.808 53.020 54.840 -0.019 0.000 0.845 71 L CB 0.409 42.450 42.059 -0.029 0.000 1.119 71 L HN -0.176 nan 8.230 nan 0.000 0.464 72 P HA 0.065 nan 4.420 nan 0.000 0.271 72 P C 0.664 177.959 177.300 -0.007 0.000 1.216 72 P CA 0.380 63.476 63.100 -0.007 0.000 0.771 72 P CB 1.281 32.979 31.700 -0.003 0.000 0.864 73 G N 1.919 110.714 108.800 -0.007 0.000 2.199 73 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.254 73 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.254 73 G C -0.008 174.887 174.900 -0.009 0.000 0.982 73 G CA -0.049 45.047 45.100 -0.007 0.000 0.632 73 G HN 0.527 nan 8.290 nan 0.000 0.529 74 V N 1.410 121.317 119.914 -0.012 0.000 2.322 74 V HA 0.336 4.456 4.120 -0.001 0.000 0.258 74 V C 1.178 177.264 176.094 -0.014 0.000 1.074 74 V CA 0.561 62.852 62.300 -0.015 0.000 0.909 74 V CB 0.973 32.782 31.823 -0.022 0.000 1.090 74 V HN 0.502 nan 8.190 nan 0.000 0.486 75 E N 3.128 123.321 120.200 -0.010 0.000 2.318 75 E HA 0.029 4.379 4.350 -0.001 0.000 0.193 75 E C 0.458 177.052 176.600 -0.010 0.000 0.998 75 E CA 0.329 56.723 56.400 -0.009 0.000 0.859 75 E CB 0.472 30.167 29.700 -0.007 0.000 0.812 75 E HN 0.908 nan 8.360 nan 0.000 0.492 76 E N 0.143 120.337 120.200 -0.009 0.000 2.275 76 E HA 0.474 4.824 4.350 -0.001 0.000 0.270 76 E C -1.156 175.439 176.600 -0.008 0.000 0.882 76 E CA -0.759 55.636 56.400 -0.007 0.000 0.758 76 E CB 2.217 31.916 29.700 -0.002 0.000 1.195 76 E HN -0.218 nan 8.360 nan 0.000 0.419 77 V N 2.379 122.284 119.914 -0.015 0.000 2.487 77 V HA 0.330 4.450 4.120 -0.001 0.000 0.298 77 V C -0.456 175.625 176.094 -0.023 0.000 1.028 77 V CA -0.710 61.574 62.300 -0.025 0.000 0.860 77 V CB 1.516 33.310 31.823 -0.048 0.000 0.991 77 V HN 0.819 nan 8.190 nan 0.000 0.427 78 E N 3.822 124.019 120.200 -0.005 0.000 2.129 78 E HA 0.556 4.906 4.350 -0.001 0.000 0.268 78 E C -1.597 174.945 176.600 -0.096 0.000 0.900 78 E CA -0.437 55.966 56.400 0.005 0.000 0.755 78 E CB 1.854 31.630 29.700 0.126 0.000 1.117 78 E HN 0.500 nan 8.360 nan 0.000 0.410 79 V N 5.232 125.072 119.914 -0.122 0.000 2.334 79 V HA 0.230 4.350 4.120 -0.001 0.000 0.281 79 V C -0.325 175.661 176.094 -0.179 0.000 1.016 79 V CA -0.753 61.428 62.300 -0.199 0.000 0.832 79 V CB 1.334 33.055 31.823 -0.170 0.000 0.999 79 V HN 0.629 nan 8.190 nan 0.000 0.439 80 E N 3.852 123.910 120.200 -0.236 0.000 2.109 80 E HA 0.384 4.734 4.350 -0.001 0.000 0.278 80 E C -0.728 175.751 176.600 -0.202 0.000 0.954 80 E CA -0.374 55.933 56.400 -0.154 0.000 0.779 80 E CB 2.154 31.816 29.700 -0.063 0.000 1.093 80 E HN 0.395 nan 8.360 nan 0.000 0.401 81 V N 3.318 123.109 119.914 -0.204 0.000 2.383 81 V HA 0.357 4.476 4.120 -0.001 0.000 0.275 81 V C 0.584 176.465 176.094 -0.355 0.000 1.036 81 V CA -0.267 61.848 62.300 -0.307 0.000 0.889 81 V CB 1.434 33.080 31.823 -0.295 0.000 0.985 81 V HN 0.595 nan 8.190 nan 0.000 0.459 82 T N 3.485 117.780 114.554 -0.432 0.000 2.887 82 T HA 0.667 5.016 4.350 -0.001 0.000 0.292 82 T C -0.562 173.803 174.700 -0.557 0.000 1.087 82 T CA -0.269 61.622 62.100 -0.349 0.000 1.009 82 T CB 1.351 70.193 68.868 -0.043 0.000 1.203 82 T HN 0.318 nan 8.240 nan 0.000 0.518 83 F N 0.803 120.821 119.950 0.112 0.000 2.764 83 F HA 0.446 4.973 4.527 -0.000 0.000 0.310 83 F C 0.627 176.532 175.800 0.176 0.000 1.124 83 F CA -0.533 57.552 58.000 0.141 0.000 1.252 83 F CB 0.729 39.785 39.000 0.094 0.000 1.010 83 F HN 0.422 nan 8.300 nan 0.000 0.518 84 E N 3.005 123.377 120.200 0.286 0.000 2.235 84 E HA 0.273 4.623 4.350 -0.001 0.000 0.252 84 E C -2.499 174.204 176.600 0.171 0.000 0.886 84 E CA -1.897 54.627 56.400 0.207 0.000 0.767 84 E CB 2.001 31.787 29.700 0.145 0.000 1.205 84 E HN -0.043 nan 8.360 nan 0.000 0.421 85 P HA 0.239 nan 4.420 nan 0.000 0.276 85 P C -2.647 174.819 177.300 0.276 0.000 1.252 85 P CA -1.689 61.467 63.100 0.093 0.000 0.802 85 P CB 0.329 32.000 31.700 -0.049 0.000 1.035 86 P HA 0.066 nan 4.420 nan 0.000 0.280 86 P C -0.744 176.765 177.300 0.348 0.000 1.244 86 P CA -0.233 63.061 63.100 0.323 0.000 0.784 86 P CB 0.581 32.410 31.700 0.215 0.000 0.913 87 W N 4.461 125.907 121.300 0.242 0.000 2.202 87 W HA 0.380 5.040 4.660 -0.000 0.000 0.332 87 W C -0.142 176.460 176.519 0.138 0.000 1.263 87 W CA 0.938 58.405 57.345 0.202 0.000 1.223 87 W CB 0.894 30.457 29.460 0.171 0.000 1.128 87 W HN 0.514 nan 8.180 nan 0.000 0.573 88 T N 2.367 116.380 114.554 -0.900 0.000 2.843 88 T HA 0.272 4.622 4.350 -0.001 0.000 0.302 88 T C 0.407 174.163 174.700 -1.574 0.000 1.232 88 T CA -0.878 60.639 62.100 -0.972 0.000 1.009 88 T CB 1.051 69.689 68.868 -0.384 0.000 1.254 88 T HN 0.511 nan 8.240 nan 0.000 0.504 89 L N 1.010 121.649 121.223 -0.973 0.000 2.349 89 L HA 0.001 4.341 4.340 -0.001 0.000 0.220 89 L C 2.945 179.681 176.870 -0.222 0.000 1.130 89 L CA 1.395 55.955 54.840 -0.467 0.000 0.791 89 L CB -0.707 41.360 42.059 0.014 0.000 0.918 89 L HN 0.954 nan 8.230 nan 0.000 0.444 90 A N -0.059 122.604 122.820 -0.261 0.000 2.121 90 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 90 A C 2.243 179.767 177.584 -0.099 0.000 1.154 90 A CA 0.996 52.964 52.037 -0.114 0.000 0.679 90 A CB -0.362 18.571 19.000 -0.111 0.000 0.795 90 A HN 0.375 nan 8.150 nan 0.000 0.458 91 R N -0.669 119.718 120.500 -0.189 0.000 2.310 91 R HA 0.259 4.599 4.340 -0.001 0.000 0.202 91 R C -0.207 176.140 176.300 0.078 0.000 0.933 91 R CA -0.286 55.797 56.100 -0.029 0.000 1.054 91 R CB -0.180 30.136 30.300 0.027 0.000 0.985 91 R HN 0.418 nan 8.270 nan 0.000 0.489 92 L N 1.914 123.168 121.223 0.052 0.000 2.483 92 L HA -0.014 4.326 4.340 -0.001 0.000 0.276 92 L C 0.952 177.826 176.870 0.006 0.000 1.213 92 L CA 0.035 54.902 54.840 0.045 0.000 0.843 92 L CB 0.522 42.544 42.059 -0.061 0.000 1.107 92 L HN 0.205 nan 8.230 nan 0.000 0.487 93 S N 0.877 116.568 115.700 -0.015 0.000 2.600 93 S HA 0.041 4.511 4.470 -0.001 0.000 0.265 93 S C 0.777 175.350 174.600 -0.045 0.000 1.325 93 S CA -0.616 57.566 58.200 -0.030 0.000 1.002 93 S CB 1.462 64.635 63.200 -0.046 0.000 0.921 93 S HN 0.643 nan 8.310 nan 0.000 0.554 94 E N 0.846 121.027 120.200 -0.032 0.000 2.110 94 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 94 E C 1.928 178.504 176.600 -0.040 0.000 0.988 94 E CA 1.540 57.928 56.400 -0.021 0.000 0.804 94 E CB -0.190 29.503 29.700 -0.012 0.000 0.745 94 E HN 0.777 nan 8.360 nan 0.000 0.458 95 K N -0.399 119.971 120.400 -0.050 0.000 2.057 95 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 95 K C 2.021 178.571 176.600 -0.084 0.000 1.049 95 K CA 1.235 57.490 56.287 -0.053 0.000 0.931 95 K CB -0.215 32.257 32.500 -0.048 0.000 0.714 95 K HN 0.149 nan 8.250 nan 0.000 0.440 96 A N 2.406 125.158 122.820 -0.113 0.000 1.902 96 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 96 A C 1.877 179.284 177.584 -0.295 0.000 1.181 96 A CA 1.680 53.613 52.037 -0.173 0.000 0.623 96 A CB -0.651 18.248 19.000 -0.169 0.000 0.818 96 A HN 0.560 nan 8.150 nan 0.000 0.443 97 R N -0.919 119.388 120.500 -0.322 0.000 2.343 97 R HA 0.118 4.458 4.340 -0.001 0.000 0.202 97 R C 1.399 177.583 176.300 -0.193 0.000 1.023 97 R CA 0.715 56.536 56.100 -0.464 0.000 1.084 97 R CB -0.197 29.986 30.300 -0.194 0.000 0.956 97 R HN 0.458 nan 8.270 nan 0.000 0.478 98 R N 0.023 120.444 120.500 -0.132 0.000 2.225 98 R HA 0.244 4.584 4.340 -0.001 0.000 0.194 98 R C 1.923 178.194 176.300 -0.049 0.000 0.949 98 R CA 0.013 56.088 56.100 -0.043 0.000 1.088 98 R CB 0.086 30.374 30.300 -0.021 0.000 1.106 98 R HN 0.151 nan 8.270 nan 0.000 0.566 99 L N 1.086 122.261 121.223 -0.080 0.000 2.362 99 L HA -0.079 4.261 4.340 -0.001 0.000 0.219 99 L C 1.921 178.752 176.870 -0.065 0.000 1.134 99 L CA 0.984 55.794 54.840 -0.051 0.000 0.807 99 L CB -0.102 41.932 42.059 -0.042 0.000 0.927 99 L HN 0.170 nan 8.230 nan 0.000 0.447 100 L N -1.418 119.711 121.223 -0.157 0.000 2.168 100 L HA 0.148 4.487 4.340 -0.001 0.000 0.203 100 L C 1.749 178.643 176.870 0.040 0.000 1.078 100 L CA 1.040 55.784 54.840 -0.161 0.000 0.780 100 L CB -0.309 41.380 42.059 -0.616 0.000 0.939 100 L HN 0.388 nan 8.230 nan 0.000 0.451 101 G N -2.658 106.190 108.800 0.080 0.000 2.551 101 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.186 101 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.186 101 G C -0.135 174.954 174.900 0.317 0.000 1.002 101 G CA -0.560 44.657 45.100 0.195 0.000 0.723 101 G HN 0.011 nan 8.290 nan 0.000 0.481 102 W N 0.000 121.310 121.300 0.017 0.000 2.388 102 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 102 W CA 0.000 57.352 57.345 0.012 0.000 1.226 102 W CB 0.000 29.467 29.460 0.012 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535