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 2imn_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LSVSAGERVT MScKSSQSLL NFLAWYQQKP GQPPKLLIYG DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcQN DHSYPLTFGA DATA SEQUENCE GTKLELKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 1.100 121.664 120.570 -0.011 0.000 2.337 2 I HA 0.235 4.405 4.170 -0.001 0.000 0.291 2 I C 0.048 176.159 176.117 -0.009 0.000 1.046 2 I CA -0.630 60.666 61.300 -0.006 0.000 1.324 2 I CB 0.819 38.812 38.000 -0.012 0.000 1.409 2 I HN -0.009 nan 8.210 nan 0.000 0.494 3 V N 7.713 127.632 119.914 0.008 0.000 2.432 3 V HA 0.296 4.416 4.120 -0.001 0.000 0.275 3 V C 0.386 176.493 176.094 0.021 0.000 1.043 3 V CA -0.447 61.862 62.300 0.015 0.000 0.925 3 V CB 1.280 33.118 31.823 0.024 0.000 0.985 3 V HN 0.568 nan 8.190 nan 0.000 0.466 4 M N 3.848 123.459 119.600 0.018 0.000 2.101 4 M HA 0.359 4.838 4.480 -0.001 0.000 0.340 4 M C -0.098 176.235 176.300 0.054 0.000 1.057 4 M CA -0.191 55.122 55.300 0.022 0.000 0.984 4 M CB 1.042 33.630 32.600 -0.020 0.000 1.560 4 M HN 0.501 nan 8.290 nan 0.000 0.435 5 T N 4.105 118.700 114.554 0.068 0.000 2.753 5 T HA 0.393 4.742 4.350 -0.001 0.000 0.297 5 T C 0.228 174.991 174.700 0.105 0.000 0.981 5 T CA -0.440 61.709 62.100 0.081 0.000 0.956 5 T CB 0.815 69.726 68.868 0.072 0.000 0.936 5 T HN 0.483 nan 8.240 nan 0.000 0.463 6 Q N 2.071 121.941 119.800 0.118 0.000 2.230 6 Q HA 0.673 5.013 4.340 -0.001 0.000 0.253 6 Q C -0.280 175.799 176.000 0.131 0.000 0.919 6 Q CA -0.722 55.171 55.803 0.151 0.000 0.908 6 Q CB 1.611 30.458 28.738 0.181 0.000 1.245 6 Q HN 0.817 nan 8.270 nan 0.000 0.437 7 S N 0.814 116.599 115.700 0.142 0.000 2.547 7 S HA 0.645 5.114 4.470 -0.001 0.000 0.270 7 S C -2.897 171.766 174.600 0.105 0.000 1.150 7 S CA -1.329 56.935 58.200 0.107 0.000 0.850 7 S CB 1.933 65.183 63.200 0.082 0.000 1.118 7 S HN 0.345 nan 8.310 nan 0.000 0.461 8 P HA 0.362 nan 4.420 nan 0.000 0.275 8 P C 0.354 177.696 177.300 0.071 0.000 1.266 8 P CA -0.477 62.661 63.100 0.063 0.000 0.793 8 P CB 0.629 32.355 31.700 0.044 0.000 1.074 9 S N -0.983 114.752 115.700 0.059 0.000 2.406 9 S HA 0.010 4.480 4.470 -0.001 0.000 0.228 9 S C 1.051 175.680 174.600 0.048 0.000 1.020 9 S CA 0.846 59.080 58.200 0.056 0.000 0.965 9 S CB -0.374 62.854 63.200 0.048 0.000 0.798 9 S HN 0.786 nan 8.310 nan 0.000 0.488 10 S N 0.423 116.149 115.700 0.043 0.000 2.550 10 S HA 0.744 5.214 4.470 -0.001 0.000 0.270 10 S C -1.379 173.241 174.600 0.034 0.000 1.145 10 S CA -1.191 57.032 58.200 0.040 0.000 0.852 10 S CB 1.746 64.965 63.200 0.031 0.000 1.119 10 S HN 0.271 nan 8.310 nan 0.000 0.465 11 L N -1.438 119.805 121.223 0.034 0.000 2.465 11 L HA 0.981 5.321 4.340 -0.001 0.000 0.257 11 L C -0.632 176.250 176.870 0.020 0.000 0.988 11 L CA -0.724 54.129 54.840 0.022 0.000 0.827 11 L CB 1.681 43.748 42.059 0.013 0.000 1.397 11 L HN 0.785 nan 8.230 nan 0.000 0.410 12 S N 0.918 116.624 115.700 0.011 0.000 2.561 12 S HA 0.900 5.369 4.470 -0.001 0.000 0.303 12 S C -1.292 173.308 174.600 0.000 0.000 1.110 12 S CA -0.359 57.847 58.200 0.010 0.000 1.034 12 S CB 1.611 64.817 63.200 0.009 0.000 1.010 12 S HN 1.175 nan 8.310 nan 0.000 0.482 13 V N 3.909 123.822 119.914 -0.002 0.000 3.007 13 V HA 0.755 4.875 4.120 -0.001 0.000 0.311 13 V C -0.463 175.624 176.094 -0.012 0.000 1.120 13 V CA -0.437 61.855 62.300 -0.013 0.000 0.980 13 V CB 2.535 34.343 31.823 -0.025 0.000 1.033 13 V HN 0.969 nan 8.190 nan 0.000 0.429 14 S N 3.124 118.814 115.700 -0.017 0.000 2.646 14 S HA 0.772 5.242 4.470 -0.001 0.000 0.276 14 S C 0.196 174.784 174.600 -0.021 0.000 1.222 14 S CA 0.051 58.242 58.200 -0.015 0.000 1.014 14 S CB 1.534 64.725 63.200 -0.015 0.000 0.991 14 S HN 1.415 nan 8.310 nan 0.000 0.533 15 A N 0.779 123.589 122.820 -0.017 0.000 2.520 15 A HA 0.492 4.812 4.320 -0.001 0.000 0.235 15 A C 1.495 179.060 177.584 -0.031 0.000 1.065 15 A CA 0.346 52.370 52.037 -0.022 0.000 0.764 15 A CB -1.074 17.918 19.000 -0.013 0.000 1.002 15 A HN 1.876 nan 8.150 nan 0.000 0.502 16 G N 1.023 109.797 108.800 -0.043 0.000 2.176 16 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.253 16 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.253 16 G C 0.036 174.900 174.900 -0.059 0.000 0.979 16 G CA 0.647 45.717 45.100 -0.049 0.000 0.641 16 G HN 0.897 nan 8.290 nan 0.000 0.530 17 E N -0.261 119.902 120.200 -0.061 0.000 2.232 17 E HA 0.558 4.907 4.350 -0.001 0.000 0.265 17 E C 0.392 176.938 176.600 -0.089 0.000 1.001 17 E CA -1.011 55.350 56.400 -0.065 0.000 0.870 17 E CB 1.297 30.967 29.700 -0.051 0.000 1.175 17 E HN 0.322 nan 8.360 nan 0.000 0.407 18 R N 1.186 121.634 120.500 -0.087 0.000 2.410 18 R HA 0.380 4.720 4.340 -0.001 0.000 0.288 18 R C -0.845 175.391 176.300 -0.107 0.000 1.051 18 R CA -0.387 55.648 56.100 -0.109 0.000 1.021 18 R CB 0.709 30.952 30.300 -0.094 0.000 1.032 18 R HN 0.359 nan 8.270 nan 0.000 0.481 19 V N -0.229 119.601 119.914 -0.139 0.000 2.971 19 V HA 0.624 4.744 4.120 -0.001 0.000 0.309 19 V C -0.965 175.040 176.094 -0.149 0.000 1.130 19 V CA -0.707 61.518 62.300 -0.126 0.000 0.964 19 V CB 2.208 33.956 31.823 -0.125 0.000 1.029 19 V HN 0.800 nan 8.190 nan 0.000 0.427 20 T N 6.218 120.705 114.554 -0.111 0.000 2.848 20 T HA 0.777 5.127 4.350 -0.001 0.000 0.285 20 T C -0.402 174.255 174.700 -0.072 0.000 0.995 20 T CA -0.479 61.557 62.100 -0.105 0.000 0.970 20 T CB 1.325 70.154 68.868 -0.066 0.000 0.976 20 T HN 1.116 nan 8.240 nan 0.000 0.441 21 M N 0.453 120.003 119.600 -0.083 0.000 2.501 21 M HA 0.805 5.285 4.480 -0.001 0.000 0.293 21 M C -1.104 175.276 176.300 0.134 0.000 1.192 21 M CA -0.818 54.493 55.300 0.019 0.000 0.886 21 M CB 2.293 34.906 32.600 0.021 0.000 1.710 21 M HN 0.299 nan 8.290 nan 0.000 0.457 22 S N 1.191 117.016 115.700 0.209 0.000 2.549 22 S HA 0.743 5.212 4.470 -0.001 0.000 0.297 22 S C -1.273 173.533 174.600 0.344 0.000 1.115 22 S CA -0.682 57.671 58.200 0.255 0.000 1.059 22 S CB 1.750 65.041 63.200 0.151 0.000 1.046 22 S HN 0.823 nan 8.310 nan 0.000 0.506 23 c N 3.642 122.462 118.600 0.367 0.000 2.505 23 c HA 0.641 5.210 4.570 -0.001 0.000 0.342 23 c C -0.861 173.388 174.090 0.264 0.000 1.121 23 c CA -0.728 55.762 56.329 0.268 0.000 1.306 23 c CB 0.023 42.625 42.510 0.154 0.000 1.897 23 c HN 0.992 nan 8.230 nan 0.000 0.446 24 K N 4.026 124.533 120.400 0.179 0.000 2.244 24 K HA 0.709 5.029 4.320 -0.001 0.000 0.260 24 K C -0.037 176.648 176.600 0.142 0.000 0.951 24 K CA -0.040 56.345 56.287 0.163 0.000 0.826 24 K CB 1.527 34.087 32.500 0.101 0.000 1.108 24 K HN 0.879 nan 8.250 nan 0.000 0.433 25 S N 1.158 116.961 115.700 0.173 0.000 2.608 25 S HA 0.149 4.619 4.470 -0.001 0.000 0.291 25 S C 0.807 175.460 174.600 0.088 0.000 1.146 25 S CA -0.619 57.651 58.200 0.116 0.000 1.043 25 S CB 1.640 64.913 63.200 0.122 0.000 1.037 25 S HN 0.656 nan 8.310 nan 0.000 0.520 26 S N 0.739 116.475 115.700 0.060 0.000 2.562 26 S HA 0.125 4.595 4.470 -0.001 0.000 0.221 26 S C 0.378 175.008 174.600 0.050 0.000 0.975 26 S CA -0.137 58.092 58.200 0.048 0.000 0.918 26 S CB -0.465 62.756 63.200 0.036 0.000 0.772 26 S HN 0.791 nan 8.310 nan 0.000 0.531 27 Q N 0.762 120.599 119.800 0.061 0.000 2.423 27 Q HA 0.497 4.836 4.340 -0.001 0.000 0.278 27 Q C -1.136 174.918 176.000 0.091 0.000 1.097 27 Q CA -0.597 55.244 55.803 0.064 0.000 0.809 27 Q CB 2.107 30.878 28.738 0.056 0.000 1.391 27 Q HN 0.240 nan 8.270 nan 0.000 0.428 28 S N 1.045 116.797 115.700 0.087 0.000 2.549 28 S HA 0.174 4.643 4.470 -0.001 0.000 0.283 28 S C 0.564 175.249 174.600 0.141 0.000 1.320 28 S CA -0.174 58.092 58.200 0.111 0.000 1.058 28 S CB 0.203 63.450 63.200 0.079 0.000 0.882 28 S HN 0.584 nan 8.310 nan 0.000 0.498 29 L N 3.872 125.214 121.223 0.199 0.000 2.640 29 L HA 0.326 4.665 4.340 -0.001 0.000 0.230 29 L C 0.194 177.164 176.870 0.165 0.000 1.123 29 L CA -0.252 54.705 54.840 0.195 0.000 0.900 29 L CB 0.046 42.199 42.059 0.156 0.000 1.146 29 L HN 0.506 nan 8.230 nan 0.000 0.484 30 L N 1.703 123.008 121.223 0.137 0.000 2.369 30 L HA 0.262 4.601 4.340 -0.001 0.000 0.279 30 L C -0.328 176.561 176.870 0.032 0.000 1.108 30 L CA 0.548 55.422 54.840 0.057 0.000 0.852 30 L CB 0.021 42.114 42.059 0.056 0.000 1.169 30 L HN 0.075 nan 8.230 nan 0.000 0.452 31 N N 5.323 123.854 118.700 -0.282 0.000 2.399 31 N HA 0.253 4.993 4.740 -0.001 0.000 0.280 31 N C -1.241 174.095 175.510 -0.290 0.000 1.008 31 N CA -0.361 52.586 53.050 -0.171 0.000 0.894 31 N CB 1.356 39.932 38.487 0.148 0.000 1.273 31 N HN 0.371 nan 8.380 nan 0.000 0.486 32 F N 2.891 122.796 119.950 -0.075 0.000 2.605 32 F HA 0.301 4.828 4.527 -0.001 0.000 0.352 32 F C 0.225 175.911 175.800 -0.190 0.000 1.236 32 F CA -0.304 57.631 58.000 -0.109 0.000 1.267 32 F CB 0.076 39.019 39.000 -0.094 0.000 1.632 32 F HN 0.179 nan 8.300 nan 0.000 0.639 33 L N 2.309 123.476 121.223 -0.093 0.000 2.505 33 L HA 0.792 5.132 4.340 -0.001 0.000 0.266 33 L C -1.233 175.506 176.870 -0.218 0.000 0.954 33 L CA -0.339 54.289 54.840 -0.352 0.000 0.852 33 L CB 1.490 43.020 42.059 -0.882 0.000 1.282 33 L HN 0.372 nan 8.230 nan 0.000 0.403 34 A N 4.166 126.851 122.820 -0.224 0.000 2.354 34 A HA 0.849 5.168 4.320 -0.001 0.000 0.321 34 A C -2.045 175.416 177.584 -0.206 0.000 1.125 34 A CA -0.500 51.479 52.037 -0.097 0.000 0.799 34 A CB 1.096 20.105 19.000 0.016 0.000 1.293 34 A HN 0.730 nan 8.150 nan 0.000 0.452 35 W N -0.201 121.105 121.300 0.010 0.000 2.656 35 W HA 0.638 5.298 4.660 -0.000 0.000 0.327 35 W C -1.186 175.355 176.519 0.037 0.000 1.041 35 W CA 0.032 57.453 57.345 0.128 0.000 1.229 35 W CB 1.518 31.046 29.460 0.113 0.000 1.397 35 W HN 0.617 nan 8.180 nan 0.000 0.479 36 Y N 1.321 121.907 120.300 0.477 0.000 2.509 36 Y HA 0.392 4.942 4.550 -0.001 0.000 0.341 36 Y C -0.025 176.054 175.900 0.299 0.000 1.038 36 Y CA -1.147 57.168 58.100 0.358 0.000 1.089 36 Y CB 2.294 41.002 38.460 0.415 0.000 1.241 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.544 122.493 119.800 0.248 0.000 2.333 37 Q HA 0.347 4.686 4.340 -0.001 0.000 0.267 37 Q C -1.513 174.473 176.000 -0.024 0.000 1.012 37 Q CA -0.867 54.882 55.803 -0.090 0.000 0.824 37 Q CB 1.629 30.288 28.738 -0.132 0.000 1.290 37 Q HN 0.751 nan 8.270 nan 0.000 0.449 38 Q N 4.060 123.790 119.800 -0.115 0.000 2.401 38 Q HA 0.315 4.654 4.340 -0.001 0.000 0.260 38 Q C -1.234 174.714 176.000 -0.087 0.000 1.034 38 Q CA -0.449 55.341 55.803 -0.021 0.000 0.737 38 Q CB 1.051 29.855 28.738 0.109 0.000 1.227 38 Q HN 0.496 nan 8.270 nan 0.000 0.488 39 K N 3.210 123.573 120.400 -0.061 0.000 2.138 39 K HA 0.330 4.649 4.320 -0.001 0.000 0.251 39 K C -2.400 174.186 176.600 -0.024 0.000 1.015 39 K CA -1.781 54.477 56.287 -0.047 0.000 0.917 39 K CB 0.335 32.823 32.500 -0.020 0.000 1.021 39 K HN 0.412 nan 8.250 nan 0.000 0.485 40 P HA -0.043 nan 4.420 nan 0.000 0.262 40 P C 0.371 177.668 177.300 -0.005 0.000 1.199 40 P CA 0.833 63.927 63.100 -0.009 0.000 0.763 40 P CB 0.343 32.041 31.700 -0.003 0.000 0.790 41 G N 2.016 110.813 108.800 -0.006 0.000 2.168 41 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.263 41 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.263 41 G C 0.028 174.924 174.900 -0.006 0.000 0.977 41 G CA -0.118 44.979 45.100 -0.006 0.000 0.659 41 G HN 0.577 nan 8.290 nan 0.000 0.533 42 Q N 0.261 120.057 119.800 -0.006 0.000 2.297 42 Q HA 0.564 4.904 4.340 -0.001 0.000 0.269 42 Q C -2.346 173.650 176.000 -0.006 0.000 1.051 42 Q CA -2.044 53.757 55.803 -0.003 0.000 0.869 42 Q CB 2.317 31.056 28.738 0.003 0.000 1.346 42 Q HN 0.246 nan 8.270 nan 0.000 0.457 43 P HA 0.181 nan 4.420 nan 0.000 0.274 43 P C -2.607 174.703 177.300 0.016 0.000 1.246 43 P CA -1.385 61.708 63.100 -0.013 0.000 0.795 43 P CB -0.415 31.282 31.700 -0.006 0.000 1.006 44 P HA 0.139 nan 4.420 nan 0.000 0.267 44 P C -0.306 177.143 177.300 0.249 0.000 1.200 44 P CA 0.354 63.524 63.100 0.117 0.000 0.772 44 P CB 0.325 31.997 31.700 -0.047 0.000 0.855 45 K N 2.974 123.563 120.400 0.315 0.000 2.397 45 K HA 0.367 4.687 4.320 -0.001 0.000 0.253 45 K C -1.087 175.599 176.600 0.143 0.000 0.932 45 K CA -1.049 55.377 56.287 0.232 0.000 0.795 45 K CB 1.088 33.643 32.500 0.092 0.000 1.159 45 K HN 0.247 nan 8.250 nan 0.000 0.424 46 L N 5.889 127.080 121.223 -0.053 0.000 2.477 46 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 46 L C 0.146 176.892 176.870 -0.206 0.000 1.157 46 L CA 0.576 55.108 54.840 -0.514 0.000 0.889 46 L CB 0.234 42.103 42.059 -0.317 0.000 1.158 46 L HN 0.888 nan 8.230 nan 0.000 0.473 47 L N 5.227 126.343 121.223 -0.179 0.000 2.286 47 L HA 0.315 4.655 4.340 -0.001 0.000 0.203 47 L C 0.307 177.150 176.870 -0.045 0.000 1.068 47 L CA 0.306 55.081 54.840 -0.108 0.000 0.811 47 L CB 0.197 42.178 42.059 -0.129 0.000 0.989 47 L HN 0.496 nan 8.230 nan 0.000 0.467 48 I N -0.961 119.621 120.570 0.019 0.000 2.619 48 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 48 I C -1.348 174.810 176.117 0.069 0.000 1.100 48 I CA -0.813 60.502 61.300 0.025 0.000 1.043 48 I CB 2.404 40.482 38.000 0.129 0.000 1.239 48 I HN -0.065 nan 8.210 nan 0.000 0.420 49 Y N 2.407 122.719 120.300 0.021 0.000 2.609 49 Y HA 0.773 5.322 4.550 -0.001 0.000 0.342 49 Y C 0.623 176.535 175.900 0.020 0.000 1.058 49 Y CA -1.287 56.819 58.100 0.009 0.000 1.055 49 Y CB 1.340 39.799 38.460 -0.002 0.000 1.292 49 Y HN 0.721 nan 8.280 nan 0.000 0.476 50 G N 0.412 109.273 108.800 0.103 0.000 2.198 50 G HA2 0.066 4.026 3.960 -0.001 0.000 0.260 50 G HA3 0.066 4.026 3.960 -0.001 0.000 0.260 50 G C 0.956 175.822 174.900 -0.055 0.000 1.025 50 G CA 1.302 46.391 45.100 -0.018 0.000 0.769 50 G HN 2.340 nan 8.290 nan 0.000 0.507 51 A N -2.416 120.390 122.820 -0.023 0.000 3.292 51 A HA -0.136 4.184 4.320 -0.001 0.000 0.241 51 A C 2.201 179.869 177.584 0.139 0.000 0.569 51 A CA 3.291 55.379 52.037 0.085 0.000 1.149 51 A CB -1.769 17.347 19.000 0.193 0.000 1.321 51 A HN 2.447 nan 8.150 nan 0.000 0.679 52 S N -2.884 112.825 115.700 0.015 0.000 2.911 52 S HA 0.404 4.873 4.470 -0.001 0.000 0.261 52 S C 0.140 174.673 174.600 -0.113 0.000 1.021 52 S CA 0.806 59.000 58.200 -0.010 0.000 1.222 52 S CB 0.053 63.255 63.200 0.004 0.000 1.171 52 S HN 0.842 nan 8.310 nan 0.000 0.669 53 T N 3.999 118.392 114.554 -0.268 0.000 2.729 53 T HA 0.355 4.705 4.350 -0.001 0.000 0.296 53 T C 0.068 174.539 174.700 -0.383 0.000 0.928 53 T CA -0.323 61.544 62.100 -0.387 0.000 1.045 53 T CB 0.510 68.964 68.868 -0.690 0.000 0.902 53 T HN 0.275 nan 8.240 nan 0.000 0.500 54 R N 2.865 123.258 120.500 -0.178 0.000 2.491 54 R HA 0.146 4.486 4.340 -0.001 0.000 0.283 54 R C 0.625 176.898 176.300 -0.045 0.000 1.072 54 R CA -0.599 55.444 56.100 -0.095 0.000 1.048 54 R CB 0.596 30.877 30.300 -0.030 0.000 0.983 54 R HN 0.564 nan 8.270 nan 0.000 0.450 55 E N 1.019 121.231 120.200 0.020 0.000 2.422 55 E HA -0.059 4.291 4.350 -0.001 0.000 0.260 55 E C -0.102 176.528 176.600 0.051 0.000 1.108 55 E CA 0.163 56.621 56.400 0.098 0.000 0.943 55 E CB 0.813 30.561 29.700 0.080 0.000 0.961 55 E HN 0.419 nan 8.360 nan 0.000 0.443 56 S N 0.306 116.045 115.700 0.065 0.000 2.575 56 S HA 0.186 4.656 4.470 -0.001 0.000 0.295 56 S C 1.103 175.721 174.600 0.029 0.000 1.267 56 S CA 1.033 59.259 58.200 0.043 0.000 1.074 56 S CB -0.269 62.958 63.200 0.045 0.000 0.829 56 S HN 0.677 nan 8.310 nan 0.000 0.497 57 G N 2.972 111.788 108.800 0.027 0.000 2.199 57 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.254 57 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.254 57 G C 0.106 175.020 174.900 0.023 0.000 0.982 57 G CA 0.072 45.187 45.100 0.025 0.000 0.632 57 G HN 1.001 nan 8.290 nan 0.000 0.529 58 V N 3.792 123.713 119.914 0.012 0.000 2.461 58 V HA 0.450 4.570 4.120 -0.001 0.000 0.275 58 V C -0.910 175.232 176.094 0.080 0.000 1.047 58 V CA -1.145 61.153 62.300 -0.003 0.000 0.955 58 V CB 1.279 33.059 31.823 -0.071 0.000 0.988 58 V HN 0.272 nan 8.190 nan 0.000 0.471 59 P HA 0.146 nan 4.420 nan 0.000 0.272 59 P C 0.058 177.475 177.300 0.195 0.000 1.230 59 P CA -0.294 62.911 63.100 0.175 0.000 0.788 59 P CB 0.659 32.471 31.700 0.187 0.000 0.949 60 D N 0.694 121.150 120.400 0.093 0.000 2.371 60 D HA -0.165 4.474 4.640 -0.001 0.000 0.221 60 D C 1.407 177.711 176.300 0.007 0.000 0.986 60 D CA 0.703 54.733 54.000 0.050 0.000 0.899 60 D CB -0.554 40.255 40.800 0.016 0.000 0.902 60 D HN 0.462 nan 8.370 nan 0.000 0.530 61 R N -0.565 119.918 120.500 -0.028 0.000 2.316 61 R HA 0.063 4.402 4.340 -0.001 0.000 0.202 61 R C -0.317 175.763 176.300 -0.366 0.000 1.029 61 R CA 0.099 56.085 56.100 -0.190 0.000 1.018 61 R CB -0.594 29.559 30.300 -0.245 0.000 0.888 61 R HN 0.050 nan 8.270 nan 0.000 0.471 62 F N 1.276 121.172 119.950 -0.090 0.000 2.405 62 F HA 0.335 4.862 4.527 -0.001 0.000 0.355 62 F C 0.021 175.740 175.800 -0.136 0.000 1.121 62 F CA -0.304 57.614 58.000 -0.135 0.000 1.112 62 F CB 2.030 40.966 39.000 -0.107 0.000 1.126 62 F HN -0.175 nan 8.300 nan 0.000 0.481 63 T N 2.415 116.948 114.554 -0.035 0.000 2.848 63 T HA 0.599 4.949 4.350 -0.001 0.000 0.285 63 T C 0.034 174.671 174.700 -0.105 0.000 0.995 63 T CA -0.869 61.201 62.100 -0.051 0.000 0.970 63 T CB 1.567 70.395 68.868 -0.067 0.000 0.976 63 T HN 0.772 nan 8.240 nan 0.000 0.441 64 G N 1.641 110.401 108.800 -0.066 0.000 2.371 64 G HA2 0.667 4.626 3.960 -0.001 0.000 0.326 64 G HA3 0.667 4.626 3.960 -0.001 0.000 0.326 64 G C -0.480 174.464 174.900 0.073 0.000 1.127 64 G CA -0.563 44.517 45.100 -0.033 0.000 0.885 64 G HN 0.870 nan 8.290 nan 0.000 0.477 65 S N -0.272 115.518 115.700 0.149 0.000 2.705 65 S HA 0.958 5.427 4.470 -0.001 0.000 0.280 65 S C 0.054 174.791 174.600 0.229 0.000 1.174 65 S CA -0.079 58.207 58.200 0.142 0.000 0.823 65 S CB 1.602 64.831 63.200 0.049 0.000 1.162 65 S HN 2.540 nan 8.310 nan 0.000 0.487 66 G N -0.195 108.667 108.800 0.104 0.000 2.525 66 G HA2 0.399 4.358 3.960 -0.001 0.000 0.685 66 G HA3 0.399 4.358 3.960 -0.001 0.000 0.685 66 G C -0.515 174.279 174.900 -0.177 0.000 1.290 66 G CA -0.074 44.973 45.100 -0.089 0.000 0.915 66 G HN 1.974 nan 8.290 nan 0.000 0.548 67 S N -1.338 114.036 115.700 -0.544 0.000 2.552 67 S HA 0.807 5.277 4.470 -0.001 0.000 0.272 67 S C 1.043 175.392 174.600 -0.419 0.000 1.150 67 S CA 1.293 59.319 58.200 -0.290 0.000 0.849 67 S CB 0.974 64.109 63.200 -0.108 0.000 1.113 67 S HN 3.041 nan 8.310 nan 0.000 0.458 68 G N 2.513 111.266 108.800 -0.077 0.000 3.377 68 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.304 68 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.304 68 G C 1.003 175.935 174.900 0.055 0.000 1.366 68 G CA 1.516 46.608 45.100 -0.014 0.000 1.020 68 G HN 2.005 nan 8.290 nan 0.000 0.621 69 T N -2.486 111.997 114.554 -0.119 0.000 2.959 69 T HA 0.421 4.770 4.350 -0.001 0.000 0.254 69 T C 0.049 174.658 174.700 -0.152 0.000 1.003 69 T CA 1.145 63.258 62.100 0.021 0.000 0.950 69 T CB 0.681 69.568 68.868 0.031 0.000 1.090 69 T HN 0.415 nan 8.240 nan 0.000 0.503 70 D N 1.140 121.181 120.400 -0.597 0.000 2.440 70 D HA 0.597 5.237 4.640 -0.001 0.000 0.239 70 D C -1.242 174.678 176.300 -0.632 0.000 1.084 70 D CA -0.368 53.410 54.000 -0.369 0.000 0.843 70 D CB 1.096 41.773 40.800 -0.205 0.000 1.097 70 D HN 0.249 nan 8.370 nan 0.000 0.531 71 F N 0.118 120.143 119.950 0.125 0.000 2.611 71 F HA 0.596 5.123 4.527 -0.001 0.000 0.324 71 F C 0.664 176.634 175.800 0.283 0.000 1.061 71 F CA -0.613 57.510 58.000 0.206 0.000 0.954 71 F CB 2.257 41.405 39.000 0.246 0.000 1.301 71 F HN -0.106 nan 8.300 nan 0.000 0.482 72 T N 2.196 117.031 114.554 0.469 0.000 2.912 72 T HA 0.583 4.933 4.350 -0.001 0.000 0.299 72 T C -1.920 172.792 174.700 0.020 0.000 1.052 72 T CA -0.492 61.748 62.100 0.233 0.000 0.996 72 T CB 1.974 70.892 68.868 0.083 0.000 1.070 72 T HN 0.453 nan 8.240 nan 0.000 0.465 73 L N 2.556 123.565 121.223 -0.358 0.000 2.349 73 L HA 0.723 5.063 4.340 -0.001 0.000 0.278 73 L C -0.607 176.018 176.870 -0.410 0.000 0.996 73 L CA 0.103 54.511 54.840 -0.719 0.000 0.825 73 L CB 1.806 42.900 42.059 -1.608 0.000 1.243 73 L HN 0.630 nan 8.230 nan 0.000 0.412 74 T N 6.231 120.603 114.554 -0.305 0.000 2.823 74 T HA 0.636 4.986 4.350 -0.001 0.000 0.279 74 T C -0.331 174.184 174.700 -0.308 0.000 0.998 74 T CA -0.127 61.824 62.100 -0.249 0.000 0.994 74 T CB 0.999 69.766 68.868 -0.169 0.000 0.960 74 T HN 0.425 nan 8.240 nan 0.000 0.448 75 I N 2.755 123.112 120.570 -0.355 0.000 2.382 75 I HA 0.211 4.380 4.170 -0.001 0.000 0.285 75 I C 1.394 177.313 176.117 -0.331 0.000 1.007 75 I CA -0.553 60.454 61.300 -0.489 0.000 1.142 75 I CB 1.812 39.443 38.000 -0.614 0.000 1.289 75 I HN 0.735 nan 8.210 nan 0.000 0.453 76 S N 2.505 118.029 115.700 -0.294 0.000 2.436 76 S HA -0.019 4.450 4.470 -0.001 0.000 0.228 76 S C 0.916 175.417 174.600 -0.166 0.000 1.014 76 S CA 0.223 58.308 58.200 -0.190 0.000 0.950 76 S CB 0.127 63.236 63.200 -0.151 0.000 0.784 76 S HN 0.573 nan 8.310 nan 0.000 0.504 77 S N 1.109 116.692 115.700 -0.196 0.000 2.461 77 S HA 0.442 4.911 4.470 -0.001 0.000 0.216 77 S C -0.740 173.765 174.600 -0.159 0.000 1.201 77 S CA -0.666 57.447 58.200 -0.144 0.000 1.171 77 S CB 0.674 63.808 63.200 -0.110 0.000 1.169 77 S HN 0.209 nan 8.310 nan 0.000 0.456 78 V N 5.541 125.366 119.914 -0.149 0.000 2.585 78 V HA 0.279 4.398 4.120 -0.001 0.000 0.296 78 V C 0.244 176.297 176.094 -0.068 0.000 1.035 78 V CA 0.255 62.477 62.300 -0.132 0.000 1.084 78 V CB 0.973 32.737 31.823 -0.099 0.000 0.953 78 V HN 0.728 nan 8.190 nan 0.000 0.483 79 Q N 2.675 122.451 119.800 -0.040 0.000 2.378 79 Q HA 0.593 4.933 4.340 -0.001 0.000 0.276 79 Q C 1.117 177.135 176.000 0.030 0.000 1.083 79 Q CA -0.184 55.618 55.803 -0.003 0.000 0.856 79 Q CB 1.796 30.538 28.738 0.006 0.000 1.383 79 Q HN 0.672 nan 8.270 nan 0.000 0.458 80 A N 0.720 123.558 122.820 0.030 0.000 2.024 80 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 80 A C 1.404 179.023 177.584 0.058 0.000 1.164 80 A CA 1.981 54.041 52.037 0.038 0.000 0.643 80 A CB -0.350 18.667 19.000 0.028 0.000 0.806 80 A HN 0.738 nan 8.150 nan 0.000 0.451 81 E N -0.493 119.748 120.200 0.069 0.000 2.502 81 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 81 E C -0.188 176.492 176.600 0.134 0.000 1.062 81 E CA 0.663 57.114 56.400 0.085 0.000 0.867 81 E CB -0.213 29.536 29.700 0.082 0.000 0.888 81 E HN 0.460 nan 8.360 nan 0.000 0.510 82 D N 1.364 121.865 120.400 0.168 0.000 2.340 82 D HA 0.013 4.653 4.640 -0.001 0.000 0.220 82 D C 0.702 177.166 176.300 0.274 0.000 1.039 82 D CA -0.015 54.164 54.000 0.297 0.000 0.866 82 D CB 0.094 41.058 40.800 0.274 0.000 0.913 82 D HN 0.213 nan 8.370 nan 0.000 0.523 83 L N 1.451 122.766 121.223 0.152 0.000 2.615 83 L HA 0.310 4.649 4.340 -0.001 0.000 0.271 83 L C -0.170 176.736 176.870 0.060 0.000 1.183 83 L CA 0.594 55.501 54.840 0.113 0.000 0.933 83 L CB -0.786 41.312 42.059 0.065 0.000 1.199 83 L HN 0.010 nan 8.230 nan 0.000 0.487 84 A N 4.694 127.530 122.820 0.027 0.000 2.490 84 A HA 0.542 4.862 4.320 -0.001 0.000 0.292 84 A C -1.507 175.951 177.584 -0.211 0.000 1.047 84 A CA -0.495 51.440 52.037 -0.169 0.000 0.632 84 A CB 0.577 19.315 19.000 -0.436 0.000 1.323 84 A HN 0.350 nan 8.150 nan 0.000 0.448 85 V N 0.761 120.487 119.914 -0.315 0.000 2.472 85 V HA 0.525 4.644 4.120 -0.001 0.000 0.290 85 V C -1.160 174.603 176.094 -0.552 0.000 1.037 85 V CA -0.136 61.961 62.300 -0.339 0.000 0.908 85 V CB 1.021 32.618 31.823 -0.377 0.000 0.985 85 V HN 0.670 nan 8.190 nan 0.000 0.454 86 Y N 3.843 124.053 120.300 -0.150 0.000 2.341 86 Y HA 0.635 5.185 4.550 -0.001 0.000 0.337 86 Y C -0.498 175.436 175.900 0.056 0.000 1.014 86 Y CA -0.529 57.614 58.100 0.072 0.000 1.111 86 Y CB 1.456 40.038 38.460 0.204 0.000 1.194 86 Y HN 0.510 nan 8.280 nan 0.000 0.462 87 Y N 1.639 122.245 120.300 0.509 0.000 2.446 87 Y HA 0.548 5.098 4.550 -0.001 0.000 0.345 87 Y C 0.052 176.123 175.900 0.285 0.000 0.984 87 Y CA -1.533 56.809 58.100 0.403 0.000 1.058 87 Y CB 1.436 40.142 38.460 0.410 0.000 1.220 87 Y HN 0.748 nan 8.280 nan 0.000 0.455 88 c N 1.649 120.261 118.600 0.020 0.000 2.358 88 c HA 0.825 5.394 4.570 -0.001 0.000 0.354 88 c C -0.598 173.317 174.090 -0.292 0.000 1.183 88 c CA -0.691 55.282 56.329 -0.594 0.000 2.150 88 c CB 1.285 43.021 42.510 -1.290 0.000 2.361 88 c HN 0.881 nan 8.230 nan 0.000 0.535 89 Q N 1.639 121.177 119.800 -0.438 0.000 2.315 89 Q HA 0.306 4.646 4.340 -0.001 0.000 0.273 89 Q C -1.179 174.564 176.000 -0.428 0.000 1.053 89 Q CA -0.268 55.195 55.803 -0.566 0.000 0.817 89 Q CB 1.675 29.898 28.738 -0.858 0.000 1.326 89 Q HN 0.940 nan 8.270 nan 0.000 0.423 90 N N 2.527 121.008 118.700 -0.364 0.000 2.406 90 N HA -0.031 4.708 4.740 -0.001 0.000 0.265 90 N C -0.399 174.951 175.510 -0.267 0.000 1.203 90 N CA 0.148 53.048 53.050 -0.251 0.000 0.945 90 N CB 0.675 39.052 38.487 -0.184 0.000 1.165 90 N HN 0.561 nan 8.380 nan 0.000 0.485 91 D N 1.140 121.441 120.400 -0.165 0.000 2.424 91 D HA 0.039 4.679 4.640 -0.001 0.000 0.220 91 D C 0.401 176.637 176.300 -0.105 0.000 1.150 91 D CA 0.108 54.013 54.000 -0.158 0.000 0.831 91 D CB -0.228 40.538 40.800 -0.057 0.000 0.981 91 D HN 0.759 nan 8.370 nan 0.000 0.500 92 H N -1.049 117.863 119.070 -0.264 0.000 3.794 92 H HA 0.302 4.858 4.556 -0.001 0.000 0.258 92 H C -0.679 174.539 175.328 -0.184 0.000 1.120 92 H CA 0.086 55.932 56.048 -0.338 0.000 1.166 92 H CB 0.906 30.185 29.762 -0.806 0.000 1.517 92 H HN 0.017 nan 8.280 nan 0.000 0.615 93 S N 0.941 116.579 115.700 -0.104 0.000 2.520 93 S HA 0.295 4.764 4.470 -0.001 0.000 0.324 93 S C -1.187 173.378 174.600 -0.059 0.000 1.069 93 S CA -0.590 57.591 58.200 -0.032 0.000 1.121 93 S CB -0.258 62.957 63.200 0.025 0.000 0.971 93 S HN 0.236 nan 8.310 nan 0.000 0.463 94 Y N 4.663 124.888 120.300 -0.124 0.000 2.336 94 Y HA 0.358 4.907 4.550 -0.001 0.000 0.331 94 Y C -1.278 174.582 175.900 -0.067 0.000 1.211 94 Y CA -1.593 56.447 58.100 -0.099 0.000 1.346 94 Y CB 0.196 38.594 38.460 -0.103 0.000 1.271 94 Y HN 0.538 nan 8.280 nan 0.000 0.538 95 P HA 0.176 nan 4.420 nan 0.000 0.275 95 P C -0.946 176.198 177.300 -0.260 0.000 1.227 95 P CA -0.277 62.783 63.100 -0.067 0.000 0.781 95 P CB 0.796 32.486 31.700 -0.017 0.000 0.906 96 L N 2.615 123.527 121.223 -0.518 0.000 2.453 96 L HA 0.253 4.593 4.340 -0.001 0.000 0.272 96 L C 0.972 177.662 176.870 -0.301 0.000 1.182 96 L CA 0.252 54.802 54.840 -0.484 0.000 0.858 96 L CB 0.057 41.754 42.059 -0.604 0.000 1.120 96 L HN 0.540 nan 8.230 nan 0.000 0.474 97 T N -0.552 113.823 114.554 -0.298 0.000 2.881 97 T HA 0.583 4.933 4.350 -0.001 0.000 0.290 97 T C -0.599 173.940 174.700 -0.268 0.000 1.000 97 T CA -0.675 61.319 62.100 -0.177 0.000 0.978 97 T CB 1.218 70.028 68.868 -0.097 0.000 0.997 97 T HN 0.115 nan 8.240 nan 0.000 0.443 98 F N 1.234 121.092 119.950 -0.153 0.000 2.377 98 F HA 0.669 5.196 4.527 -0.001 0.000 0.328 98 F C 1.434 177.202 175.800 -0.054 0.000 1.094 98 F CA -0.057 57.858 58.000 -0.141 0.000 1.093 98 F CB 1.228 40.066 39.000 -0.270 0.000 1.214 98 F HN 0.973 nan 8.300 nan 0.000 0.518 99 G N 0.143 109.073 108.800 0.218 0.000 2.563 99 G HA2 0.422 4.382 3.960 -0.001 0.000 0.283 99 G HA3 0.422 4.382 3.960 -0.001 0.000 0.283 99 G C 0.389 175.468 174.900 0.299 0.000 1.309 99 G CA -0.169 45.049 45.100 0.196 0.000 1.022 99 G HN 0.841 nan 8.290 nan 0.000 0.501 100 A N -1.522 121.438 122.820 0.232 0.000 2.251 100 A HA 0.563 4.883 4.320 -0.001 0.000 0.209 100 A C 1.323 179.068 177.584 0.268 0.000 1.187 100 A CA 1.253 53.433 52.037 0.239 0.000 0.823 100 A CB -0.857 18.227 19.000 0.140 0.000 0.846 100 A HN 2.496 nan 8.150 nan 0.000 0.486 101 G N -2.020 106.917 108.800 0.230 0.000 2.675 101 G HA2 0.085 4.045 3.960 -0.001 0.000 0.686 101 G HA3 0.085 4.045 3.960 -0.001 0.000 0.686 101 G C -0.514 174.389 174.900 0.006 0.000 1.215 101 G CA -0.380 44.668 45.100 -0.086 0.000 0.777 101 G HN 0.565 nan 8.290 nan 0.000 0.638 102 T N 1.955 116.526 114.554 0.029 0.000 2.791 102 T HA 0.492 4.841 4.350 -0.001 0.000 0.288 102 T C 0.360 175.113 174.700 0.087 0.000 0.999 102 T CA -0.513 61.647 62.100 0.099 0.000 0.952 102 T CB 1.396 70.368 68.868 0.174 0.000 0.938 102 T HN 0.687 nan 8.240 nan 0.000 0.444 103 K N 4.209 124.637 120.400 0.047 0.000 2.312 103 K HA 0.424 4.743 4.320 -0.001 0.000 0.287 103 K C -0.675 175.982 176.600 0.094 0.000 1.062 103 K CA -0.549 55.766 56.287 0.046 0.000 0.934 103 K CB 0.529 33.038 32.500 0.014 0.000 1.027 103 K HN 0.522 nan 8.250 nan 0.000 0.478 104 L N 4.653 125.966 121.223 0.149 0.000 2.287 104 L HA 0.356 4.696 4.340 -0.001 0.000 0.287 104 L C -1.066 175.862 176.870 0.097 0.000 1.022 104 L CA -0.293 54.633 54.840 0.143 0.000 0.814 104 L CB 0.960 43.173 42.059 0.258 0.000 1.217 104 L HN 0.743 nan 8.230 nan 0.000 0.420 105 E N 5.032 125.268 120.200 0.060 0.000 2.256 105 E HA 0.432 4.782 4.350 -0.001 0.000 0.267 105 E C -1.325 175.294 176.600 0.032 0.000 0.892 105 E CA -0.843 55.583 56.400 0.043 0.000 0.775 105 E CB 2.867 32.585 29.700 0.030 0.000 1.207 105 E HN 0.516 nan 8.360 nan 0.000 0.420 106 L N 2.284 123.524 121.223 0.028 0.000 2.312 106 L HA 0.310 4.650 4.340 -0.001 0.000 0.281 106 L C 0.148 177.026 176.870 0.012 0.000 1.070 106 L CA -0.313 54.538 54.840 0.019 0.000 0.805 106 L CB 0.783 42.854 42.059 0.020 0.000 1.174 106 L HN 0.319 nan 8.230 nan 0.000 0.434 107 K N 4.137 124.541 120.400 0.007 0.000 2.227 107 K HA 0.377 4.697 4.320 -0.001 0.000 0.280 107 K C -0.182 176.420 176.600 0.003 0.000 1.041 107 K CA -0.548 55.742 56.287 0.004 0.000 0.905 107 K CB 0.784 33.284 32.500 0.000 0.000 1.068 107 K HN 0.545 nan 8.250 nan 0.000 0.470 108 R N 0.000 120.502 120.500 0.003 0.000 2.786 108 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 108 R CA 0.000 56.102 56.100 0.003 0.000 0.921 108 R CB 0.000 30.302 30.300 0.004 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535