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 2imm_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 0.001 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 I N 1.133 121.697 120.570 -0.010 0.000 2.379 2 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 2 I C 0.070 176.182 176.117 -0.008 0.000 1.063 2 I CA -0.617 60.680 61.300 -0.005 0.000 1.351 2 I CB 0.791 38.784 38.000 -0.012 0.000 1.410 2 I HN -0.008 nan 8.210 nan 0.000 0.505 3 V N 7.708 127.627 119.914 0.009 0.000 2.432 3 V HA 0.287 4.406 4.120 -0.001 0.000 0.275 3 V C 0.408 176.515 176.094 0.022 0.000 1.043 3 V CA -0.441 61.869 62.300 0.016 0.000 0.925 3 V CB 1.254 33.092 31.823 0.025 0.000 0.985 3 V HN 0.572 nan 8.190 nan 0.000 0.466 4 M N 3.851 123.462 119.600 0.019 0.000 2.101 4 M HA 0.358 4.837 4.480 -0.001 0.000 0.340 4 M C -0.110 176.223 176.300 0.054 0.000 1.057 4 M CA -0.162 55.152 55.300 0.023 0.000 0.984 4 M CB 1.070 33.660 32.600 -0.017 0.000 1.560 4 M HN 0.500 nan 8.290 nan 0.000 0.435 5 T N 4.069 118.663 114.554 0.068 0.000 2.753 5 T HA 0.385 4.734 4.350 -0.001 0.000 0.297 5 T C 0.223 174.985 174.700 0.103 0.000 0.981 5 T CA -0.432 61.716 62.100 0.080 0.000 0.956 5 T CB 0.792 69.702 68.868 0.071 0.000 0.936 5 T HN 0.490 nan 8.240 nan 0.000 0.463 6 Q N 2.072 121.942 119.800 0.116 0.000 2.222 6 Q HA 0.668 5.008 4.340 -0.001 0.000 0.252 6 Q C -0.230 175.847 176.000 0.128 0.000 0.926 6 Q CA -0.700 55.191 55.803 0.147 0.000 0.899 6 Q CB 1.542 30.385 28.738 0.176 0.000 1.250 6 Q HN 0.812 nan 8.270 nan 0.000 0.441 7 S N 0.843 116.626 115.700 0.138 0.000 2.547 7 S HA 0.644 5.114 4.470 -0.001 0.000 0.270 7 S C -2.889 171.773 174.600 0.102 0.000 1.150 7 S CA -1.337 56.925 58.200 0.104 0.000 0.850 7 S CB 1.925 65.174 63.200 0.081 0.000 1.118 7 S HN 0.352 nan 8.310 nan 0.000 0.461 8 P HA 0.349 nan 4.420 nan 0.000 0.275 8 P C 0.356 177.697 177.300 0.069 0.000 1.266 8 P CA -0.457 62.680 63.100 0.061 0.000 0.793 8 P CB 0.636 32.362 31.700 0.043 0.000 1.074 9 S N -0.925 114.809 115.700 0.057 0.000 2.406 9 S HA 0.009 4.479 4.470 -0.001 0.000 0.228 9 S C 1.055 175.683 174.600 0.046 0.000 1.020 9 S CA 0.852 59.085 58.200 0.055 0.000 0.965 9 S CB -0.369 62.859 63.200 0.046 0.000 0.798 9 S HN 0.790 nan 8.310 nan 0.000 0.488 10 S N 0.394 116.119 115.700 0.042 0.000 2.570 10 S HA 0.745 5.215 4.470 -0.001 0.000 0.270 10 S C -1.406 173.214 174.600 0.033 0.000 1.149 10 S CA -1.192 57.031 58.200 0.039 0.000 0.837 10 S CB 1.743 64.961 63.200 0.030 0.000 1.124 10 S HN 0.265 nan 8.310 nan 0.000 0.465 11 L N -1.498 119.745 121.223 0.033 0.000 2.469 11 L HA 0.980 5.320 4.340 -0.001 0.000 0.256 11 L C -0.626 176.256 176.870 0.019 0.000 1.006 11 L CA -0.725 54.127 54.840 0.021 0.000 0.832 11 L CB 1.634 43.701 42.059 0.013 0.000 1.421 11 L HN 0.791 nan 8.230 nan 0.000 0.410 12 S N 0.846 116.552 115.700 0.011 0.000 2.561 12 S HA 0.912 5.381 4.470 -0.001 0.000 0.303 12 S C -1.283 173.317 174.600 0.000 0.000 1.110 12 S CA -0.346 57.859 58.200 0.009 0.000 1.034 12 S CB 1.628 64.833 63.200 0.009 0.000 1.010 12 S HN 1.199 nan 8.310 nan 0.000 0.482 13 V N 3.823 123.736 119.914 -0.002 0.000 3.114 13 V HA 0.744 4.863 4.120 -0.001 0.000 0.308 13 V C -0.513 175.574 176.094 -0.012 0.000 1.168 13 V CA -0.453 61.839 62.300 -0.013 0.000 1.015 13 V CB 2.536 34.344 31.823 -0.025 0.000 1.050 13 V HN 0.972 nan 8.190 nan 0.000 0.433 14 S N 3.114 118.804 115.700 -0.017 0.000 2.616 14 S HA 0.763 5.233 4.470 -0.001 0.000 0.277 14 S C 0.207 174.794 174.600 -0.022 0.000 1.234 14 S CA 0.061 58.252 58.200 -0.015 0.000 1.028 14 S CB 1.523 64.714 63.200 -0.015 0.000 0.988 14 S HN 1.436 nan 8.310 nan 0.000 0.522 15 A N 0.877 123.686 122.820 -0.017 0.000 2.531 15 A HA 0.477 4.796 4.320 -0.001 0.000 0.236 15 A C 1.499 179.064 177.584 -0.032 0.000 1.062 15 A CA 0.383 52.406 52.037 -0.022 0.000 0.760 15 A CB -1.099 17.893 19.000 -0.014 0.000 0.995 15 A HN 1.892 nan 8.150 nan 0.000 0.501 16 G N 1.209 109.982 108.800 -0.044 0.000 2.176 16 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.253 16 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.253 16 G C 0.022 174.887 174.900 -0.059 0.000 0.979 16 G CA 0.612 45.682 45.100 -0.050 0.000 0.641 16 G HN 0.897 nan 8.290 nan 0.000 0.530 17 E N -0.265 119.899 120.200 -0.061 0.000 2.232 17 E HA 0.553 4.903 4.350 -0.001 0.000 0.265 17 E C 0.399 176.946 176.600 -0.087 0.000 1.001 17 E CA -1.003 55.358 56.400 -0.064 0.000 0.870 17 E CB 1.296 30.966 29.700 -0.050 0.000 1.175 17 E HN 0.325 nan 8.360 nan 0.000 0.407 18 R N 1.151 121.600 120.500 -0.085 0.000 2.410 18 R HA 0.389 4.728 4.340 -0.001 0.000 0.288 18 R C -0.864 175.373 176.300 -0.105 0.000 1.051 18 R CA -0.409 55.627 56.100 -0.107 0.000 1.021 18 R CB 0.763 31.007 30.300 -0.094 0.000 1.032 18 R HN 0.356 nan 8.270 nan 0.000 0.481 19 V N -0.192 119.641 119.914 -0.136 0.000 2.925 19 V HA 0.614 4.733 4.120 -0.001 0.000 0.311 19 V C -0.933 175.072 176.094 -0.147 0.000 1.104 19 V CA -0.693 61.533 62.300 -0.124 0.000 0.954 19 V CB 2.175 33.924 31.823 -0.124 0.000 1.022 19 V HN 0.795 nan 8.190 nan 0.000 0.427 20 T N 6.529 121.018 114.554 -0.110 0.000 2.824 20 T HA 0.760 5.110 4.350 -0.001 0.000 0.282 20 T C -0.371 174.287 174.700 -0.070 0.000 0.993 20 T CA -0.474 61.565 62.100 -0.102 0.000 0.967 20 T CB 1.280 70.108 68.868 -0.065 0.000 0.960 20 T HN 1.085 nan 8.240 nan 0.000 0.441 21 M N 0.610 120.161 119.600 -0.082 0.000 2.518 21 M HA 0.797 5.277 4.480 -0.001 0.000 0.300 21 M C -1.055 175.325 176.300 0.133 0.000 1.175 21 M CA -0.811 54.500 55.300 0.018 0.000 0.890 21 M CB 2.246 34.860 32.600 0.023 0.000 1.710 21 M HN 0.291 nan 8.290 nan 0.000 0.453 22 S N 1.318 117.141 115.700 0.204 0.000 2.549 22 S HA 0.724 5.194 4.470 -0.001 0.000 0.297 22 S C -1.227 173.574 174.600 0.335 0.000 1.115 22 S CA -0.689 57.661 58.200 0.250 0.000 1.059 22 S CB 1.731 65.021 63.200 0.149 0.000 1.046 22 S HN 0.825 nan 8.310 nan 0.000 0.506 23 c N 3.646 122.462 118.600 0.360 0.000 2.505 23 c HA 0.617 5.187 4.570 -0.001 0.000 0.342 23 c C -0.808 173.440 174.090 0.263 0.000 1.121 23 c CA -0.733 55.755 56.329 0.266 0.000 1.306 23 c CB -0.028 42.576 42.510 0.157 0.000 1.897 23 c HN 0.988 nan 8.230 nan 0.000 0.446 24 K N 4.013 124.520 120.400 0.178 0.000 2.244 24 K HA 0.675 4.995 4.320 -0.001 0.000 0.260 24 K C 0.010 176.695 176.600 0.141 0.000 0.951 24 K CA -0.020 56.364 56.287 0.161 0.000 0.826 24 K CB 1.425 33.984 32.500 0.099 0.000 1.108 24 K HN 0.873 nan 8.250 nan 0.000 0.433 25 S N 1.282 117.086 115.700 0.174 0.000 2.565 25 S HA 0.126 4.596 4.470 -0.001 0.000 0.290 25 S C 0.868 175.520 174.600 0.088 0.000 1.150 25 S CA -0.612 57.659 58.200 0.118 0.000 1.058 25 S CB 1.648 64.923 63.200 0.125 0.000 1.032 25 S HN 0.654 nan 8.310 nan 0.000 0.510 26 S N 1.050 116.786 115.700 0.060 0.000 2.522 26 S HA 0.095 4.564 4.470 -0.001 0.000 0.227 26 S C 0.396 175.025 174.600 0.049 0.000 0.986 26 S CA -0.056 58.172 58.200 0.048 0.000 0.929 26 S CB -0.496 62.725 63.200 0.036 0.000 0.769 26 S HN 0.805 nan 8.310 nan 0.000 0.529 27 Q N 0.700 120.536 119.800 0.061 0.000 2.421 27 Q HA 0.490 4.829 4.340 -0.001 0.000 0.280 27 Q C -1.147 174.907 176.000 0.090 0.000 1.085 27 Q CA -0.605 55.236 55.803 0.063 0.000 0.807 27 Q CB 2.079 30.851 28.738 0.057 0.000 1.405 27 Q HN 0.232 nan 8.270 nan 0.000 0.419 28 S N 1.056 116.807 115.700 0.086 0.000 2.533 28 S HA 0.154 4.623 4.470 -0.001 0.000 0.282 28 S C 0.588 175.273 174.600 0.142 0.000 1.304 28 S CA -0.167 58.098 58.200 0.109 0.000 1.063 28 S CB 0.187 63.432 63.200 0.076 0.000 0.881 28 S HN 0.583 nan 8.310 nan 0.000 0.493 29 L N 3.977 125.320 121.223 0.201 0.000 2.640 29 L HA 0.318 4.657 4.340 -0.001 0.000 0.230 29 L C 0.258 177.227 176.870 0.166 0.000 1.123 29 L CA -0.230 54.731 54.840 0.202 0.000 0.900 29 L CB -0.006 42.154 42.059 0.168 0.000 1.146 29 L HN 0.515 nan 8.230 nan 0.000 0.484 30 L N 1.512 122.815 121.223 0.132 0.000 2.315 30 L HA 0.273 4.613 4.340 -0.001 0.000 0.283 30 L C -0.312 176.571 176.870 0.022 0.000 1.089 30 L CA 0.476 55.343 54.840 0.044 0.000 0.833 30 L CB 0.149 42.237 42.059 0.049 0.000 1.170 30 L HN 0.059 nan 8.230 nan 0.000 0.442 31 N N 5.364 123.894 118.700 -0.283 0.000 2.407 31 N HA 0.247 4.987 4.740 -0.001 0.000 0.277 31 N C -1.171 174.171 175.510 -0.280 0.000 0.995 31 N CA -0.341 52.609 53.050 -0.167 0.000 0.903 31 N CB 1.286 39.865 38.487 0.155 0.000 1.218 31 N HN 0.397 nan 8.380 nan 0.000 0.487 32 F N 2.838 122.744 119.950 -0.073 0.000 2.605 32 F HA 0.283 4.810 4.527 -0.001 0.000 0.352 32 F C 0.262 175.952 175.800 -0.184 0.000 1.236 32 F CA -0.275 57.661 58.000 -0.108 0.000 1.267 32 F CB 0.001 38.944 39.000 -0.095 0.000 1.632 32 F HN 0.186 nan 8.300 nan 0.000 0.639 33 L N 2.009 123.180 121.223 -0.087 0.000 2.470 33 L HA 0.799 5.139 4.340 -0.001 0.000 0.268 33 L C -1.175 175.568 176.870 -0.212 0.000 0.964 33 L CA -0.359 54.276 54.840 -0.342 0.000 0.839 33 L CB 1.530 43.080 42.059 -0.848 0.000 1.276 33 L HN 0.340 nan 8.230 nan 0.000 0.403 34 A N 4.118 126.806 122.820 -0.220 0.000 2.330 34 A HA 0.852 5.172 4.320 -0.001 0.000 0.329 34 A C -2.033 175.420 177.584 -0.218 0.000 1.135 34 A CA -0.496 51.482 52.037 -0.098 0.000 0.817 34 A CB 1.086 20.091 19.000 0.009 0.000 1.269 34 A HN 0.727 nan 8.150 nan 0.000 0.469 35 W N -0.424 120.881 121.300 0.008 0.000 2.702 35 W HA 0.645 5.305 4.660 -0.000 0.000 0.331 35 W C -1.183 175.360 176.519 0.039 0.000 1.049 35 W CA 0.027 57.450 57.345 0.130 0.000 1.230 35 W CB 1.507 31.036 29.460 0.115 0.000 1.408 35 W HN 0.613 nan 8.180 nan 0.000 0.492 36 Y N 1.257 121.845 120.300 0.480 0.000 2.524 36 Y HA 0.386 4.936 4.550 -0.000 0.000 0.344 36 Y C -0.061 176.018 175.900 0.297 0.000 1.012 36 Y CA -1.156 57.159 58.100 0.357 0.000 1.068 36 Y CB 2.360 41.069 38.460 0.415 0.000 1.249 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.669 122.617 119.800 0.247 0.000 2.333 37 Q HA 0.342 4.682 4.340 -0.001 0.000 0.267 37 Q C -1.506 174.477 176.000 -0.028 0.000 1.012 37 Q CA -0.871 54.879 55.803 -0.089 0.000 0.824 37 Q CB 1.648 30.308 28.738 -0.131 0.000 1.290 37 Q HN 0.755 nan 8.270 nan 0.000 0.449 38 Q N 4.135 123.864 119.800 -0.119 0.000 2.454 38 Q HA 0.311 4.651 4.340 -0.001 0.000 0.255 38 Q C -1.227 174.723 176.000 -0.082 0.000 1.034 38 Q CA -0.444 55.348 55.803 -0.019 0.000 0.736 38 Q CB 1.019 29.825 28.738 0.114 0.000 1.210 38 Q HN 0.490 nan 8.270 nan 0.000 0.500 39 K N 3.344 123.710 120.400 -0.058 0.000 2.168 39 K HA 0.317 4.636 4.320 -0.001 0.000 0.258 39 K C -2.390 174.197 176.600 -0.022 0.000 1.010 39 K CA -1.788 54.473 56.287 -0.043 0.000 0.929 39 K CB 0.391 32.880 32.500 -0.018 0.000 0.998 39 K HN 0.421 nan 8.250 nan 0.000 0.479 40 P HA -0.065 nan 4.420 nan 0.000 0.260 40 P C 0.422 177.719 177.300 -0.004 0.000 1.185 40 P CA 0.871 63.967 63.100 -0.008 0.000 0.763 40 P CB 0.284 31.982 31.700 -0.003 0.000 0.776 41 G N 1.969 110.766 108.800 -0.005 0.000 2.168 41 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.263 41 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.263 41 G C 0.060 174.956 174.900 -0.006 0.000 0.977 41 G CA -0.079 45.017 45.100 -0.006 0.000 0.659 41 G HN 0.579 nan 8.290 nan 0.000 0.533 42 Q N 0.239 120.036 119.800 -0.006 0.000 2.297 42 Q HA 0.560 4.899 4.340 -0.001 0.000 0.269 42 Q C -2.278 173.717 176.000 -0.007 0.000 1.051 42 Q CA -1.992 53.809 55.803 -0.003 0.000 0.869 42 Q CB 2.146 30.886 28.738 0.003 0.000 1.346 42 Q HN 0.250 nan 8.270 nan 0.000 0.457 43 P HA 0.187 nan 4.420 nan 0.000 0.274 43 P C -2.608 174.699 177.300 0.012 0.000 1.246 43 P CA -1.384 61.706 63.100 -0.015 0.000 0.795 43 P CB -0.418 31.278 31.700 -0.007 0.000 1.006 44 P HA 0.138 nan 4.420 nan 0.000 0.267 44 P C -0.309 177.137 177.300 0.244 0.000 1.200 44 P CA 0.348 63.514 63.100 0.110 0.000 0.772 44 P CB 0.331 31.996 31.700 -0.058 0.000 0.855 45 K N 2.917 123.504 120.400 0.313 0.000 2.443 45 K HA 0.365 4.685 4.320 -0.001 0.000 0.252 45 K C -1.128 175.558 176.600 0.142 0.000 0.933 45 K CA -1.049 55.378 56.287 0.233 0.000 0.792 45 K CB 1.117 33.673 32.500 0.094 0.000 1.185 45 K HN 0.250 nan 8.250 nan 0.000 0.425 46 L N 5.966 127.158 121.223 -0.052 0.000 2.500 46 L HA 0.087 4.426 4.340 -0.001 0.000 0.272 46 L C 0.189 176.938 176.870 -0.202 0.000 1.149 46 L CA 0.560 55.100 54.840 -0.500 0.000 0.897 46 L CB 0.165 42.042 42.059 -0.304 0.000 1.178 46 L HN 0.880 nan 8.230 nan 0.000 0.473 47 L N 5.269 126.386 121.223 -0.176 0.000 2.269 47 L HA 0.299 4.639 4.340 -0.001 0.000 0.200 47 L C 0.362 177.202 176.870 -0.049 0.000 1.069 47 L CA 0.367 55.142 54.840 -0.108 0.000 0.804 47 L CB 0.152 42.133 42.059 -0.130 0.000 0.987 47 L HN 0.496 nan 8.230 nan 0.000 0.468 48 I N -1.064 119.515 120.570 0.016 0.000 2.656 48 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 48 I C -1.367 174.783 176.117 0.055 0.000 1.144 48 I CA -0.811 60.496 61.300 0.011 0.000 1.038 48 I CB 2.464 40.538 38.000 0.124 0.000 1.244 48 I HN -0.063 nan 8.210 nan 0.000 0.420 49 Y N 2.405 122.717 120.300 0.020 0.000 2.605 49 Y HA 0.776 5.326 4.550 -0.001 0.000 0.343 49 Y C 0.669 176.582 175.900 0.021 0.000 1.036 49 Y CA -1.290 56.815 58.100 0.007 0.000 1.065 49 Y CB 1.273 39.731 38.460 -0.003 0.000 1.288 49 Y HN 0.720 nan 8.280 nan 0.000 0.481 50 G N 0.374 109.246 108.800 0.121 0.000 2.221 50 G HA2 0.064 4.024 3.960 -0.001 0.000 0.265 50 G HA3 0.064 4.024 3.960 -0.001 0.000 0.265 50 G C 0.948 175.820 174.900 -0.046 0.000 1.041 50 G CA 1.320 46.421 45.100 0.001 0.000 0.807 50 G HN 2.336 nan 8.290 nan 0.000 0.502 51 A N -2.530 120.279 122.820 -0.019 0.000 3.925 51 A HA -0.108 4.212 4.320 -0.001 0.000 0.247 51 A C 2.163 179.830 177.584 0.138 0.000 0.630 51 A CA 3.209 55.298 52.037 0.087 0.000 1.174 51 A CB -1.761 17.362 19.000 0.204 0.000 1.222 51 A HN 2.455 nan 8.150 nan 0.000 0.676 52 S N -2.915 112.793 115.700 0.013 0.000 2.904 52 S HA 0.389 4.858 4.470 -0.001 0.000 0.260 52 S C 0.115 174.647 174.600 -0.115 0.000 1.000 52 S CA 0.809 59.001 58.200 -0.013 0.000 1.274 52 S CB -0.047 63.155 63.200 0.004 0.000 1.196 52 S HN 0.873 nan 8.310 nan 0.000 0.678 53 T N 3.965 118.360 114.554 -0.265 0.000 2.749 53 T HA 0.352 4.701 4.350 -0.001 0.000 0.295 53 T C 0.081 174.548 174.700 -0.389 0.000 0.936 53 T CA -0.278 61.589 62.100 -0.389 0.000 1.060 53 T CB 0.525 68.985 68.868 -0.680 0.000 0.904 53 T HN 0.269 nan 8.240 nan 0.000 0.500 54 R N 2.862 123.249 120.500 -0.188 0.000 2.491 54 R HA 0.148 4.488 4.340 -0.001 0.000 0.283 54 R C 0.589 176.855 176.300 -0.057 0.000 1.072 54 R CA -0.619 55.419 56.100 -0.104 0.000 1.048 54 R CB 0.607 30.885 30.300 -0.036 0.000 0.983 54 R HN 0.574 nan 8.270 nan 0.000 0.450 55 E N 1.025 121.230 120.200 0.009 0.000 2.422 55 E HA -0.060 4.289 4.350 -0.001 0.000 0.260 55 E C -0.110 176.518 176.600 0.046 0.000 1.108 55 E CA 0.170 56.623 56.400 0.088 0.000 0.943 55 E CB 0.828 30.575 29.700 0.078 0.000 0.961 55 E HN 0.417 nan 8.360 nan 0.000 0.443 56 S N 0.468 116.205 115.700 0.062 0.000 2.575 56 S HA 0.175 4.645 4.470 -0.001 0.000 0.295 56 S C 1.094 175.710 174.600 0.028 0.000 1.267 56 S CA 1.037 59.262 58.200 0.042 0.000 1.074 56 S CB -0.307 62.919 63.200 0.044 0.000 0.829 56 S HN 0.685 nan 8.310 nan 0.000 0.497 57 G N 2.965 111.780 108.800 0.026 0.000 2.176 57 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.253 57 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.253 57 G C 0.080 174.993 174.900 0.022 0.000 0.979 57 G CA 0.054 45.168 45.100 0.024 0.000 0.641 57 G HN 0.992 nan 8.290 nan 0.000 0.530 58 V N 3.512 123.433 119.914 0.011 0.000 2.461 58 V HA 0.454 4.574 4.120 -0.001 0.000 0.275 58 V C -1.028 175.113 176.094 0.078 0.000 1.047 58 V CA -1.281 61.016 62.300 -0.004 0.000 0.955 58 V CB 1.306 33.084 31.823 -0.075 0.000 0.988 58 V HN 0.237 nan 8.190 nan 0.000 0.471 59 P HA 0.107 nan 4.420 nan 0.000 0.270 59 P C 0.127 177.543 177.300 0.194 0.000 1.223 59 P CA -0.221 62.984 63.100 0.176 0.000 0.785 59 P CB 0.582 32.402 31.700 0.201 0.000 0.923 60 D N 0.913 121.369 120.400 0.094 0.000 2.371 60 D HA -0.158 4.481 4.640 -0.001 0.000 0.221 60 D C 1.375 177.680 176.300 0.008 0.000 0.986 60 D CA 0.679 54.709 54.000 0.050 0.000 0.899 60 D CB -0.518 40.292 40.800 0.017 0.000 0.902 60 D HN 0.466 nan 8.370 nan 0.000 0.530 61 R N -0.556 119.929 120.500 -0.025 0.000 2.316 61 R HA 0.063 4.403 4.340 -0.001 0.000 0.202 61 R C -0.269 175.818 176.300 -0.356 0.000 1.029 61 R CA 0.074 56.063 56.100 -0.185 0.000 1.018 61 R CB -0.588 29.566 30.300 -0.243 0.000 0.888 61 R HN 0.045 nan 8.270 nan 0.000 0.471 62 F N 1.352 121.248 119.950 -0.090 0.000 2.411 62 F HA 0.326 4.853 4.527 -0.001 0.000 0.350 62 F C 0.082 175.801 175.800 -0.136 0.000 1.114 62 F CA -0.237 57.682 58.000 -0.135 0.000 1.135 62 F CB 1.972 40.906 39.000 -0.110 0.000 1.120 62 F HN -0.173 nan 8.300 nan 0.000 0.495 63 T N 2.321 116.855 114.554 -0.033 0.000 2.848 63 T HA 0.600 4.950 4.350 -0.001 0.000 0.285 63 T C -0.015 174.621 174.700 -0.107 0.000 0.995 63 T CA -0.882 61.187 62.100 -0.052 0.000 0.970 63 T CB 1.590 70.418 68.868 -0.066 0.000 0.976 63 T HN 0.784 nan 8.240 nan 0.000 0.441 64 G N 1.615 110.374 108.800 -0.069 0.000 2.388 64 G HA2 0.661 4.621 3.960 -0.001 0.000 0.330 64 G HA3 0.661 4.621 3.960 -0.001 0.000 0.330 64 G C -0.504 174.440 174.900 0.073 0.000 1.142 64 G CA -0.577 44.501 45.100 -0.036 0.000 0.908 64 G HN 0.876 nan 8.290 nan 0.000 0.473 65 S N -0.033 115.756 115.700 0.148 0.000 2.671 65 S HA 0.959 5.428 4.470 -0.001 0.000 0.277 65 S C 0.035 174.770 174.600 0.225 0.000 1.165 65 S CA -0.041 58.245 58.200 0.143 0.000 0.822 65 S CB 1.678 64.908 63.200 0.050 0.000 1.150 65 S HN 2.545 nan 8.310 nan 0.000 0.479 66 G N -0.109 108.754 108.800 0.106 0.000 2.434 66 G HA2 0.406 4.366 3.960 -0.001 0.000 0.671 66 G HA3 0.406 4.366 3.960 -0.001 0.000 0.671 66 G C -0.521 174.281 174.900 -0.162 0.000 1.280 66 G CA -0.064 44.991 45.100 -0.075 0.000 0.975 66 G HN 2.005 nan 8.290 nan 0.000 0.510 67 S N -1.458 113.921 115.700 -0.535 0.000 2.567 67 S HA 0.793 5.263 4.470 -0.001 0.000 0.270 67 S C 1.061 175.397 174.600 -0.440 0.000 1.152 67 S CA 1.287 59.303 58.200 -0.307 0.000 0.835 67 S CB 0.954 64.086 63.200 -0.113 0.000 1.115 67 S HN 3.037 nan 8.310 nan 0.000 0.459 68 G N 2.460 111.199 108.800 -0.102 0.000 4.026 68 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.309 68 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.309 68 G C 1.005 175.922 174.900 0.030 0.000 1.411 68 G CA 1.564 46.648 45.100 -0.027 0.000 1.037 68 G HN 2.021 nan 8.290 nan 0.000 0.687 69 T N -2.507 111.962 114.554 -0.142 0.000 2.959 69 T HA 0.425 4.775 4.350 -0.001 0.000 0.254 69 T C 0.023 174.624 174.700 -0.164 0.000 1.003 69 T CA 1.115 63.217 62.100 0.004 0.000 0.950 69 T CB 0.702 69.583 68.868 0.021 0.000 1.090 69 T HN 0.407 nan 8.240 nan 0.000 0.503 70 D N 1.136 121.179 120.400 -0.595 0.000 2.425 70 D HA 0.599 5.239 4.640 -0.001 0.000 0.240 70 D C -1.242 174.697 176.300 -0.602 0.000 1.080 70 D CA -0.357 53.427 54.000 -0.360 0.000 0.836 70 D CB 1.102 41.779 40.800 -0.205 0.000 1.125 70 D HN 0.251 nan 8.370 nan 0.000 0.525 71 F N 0.120 120.142 119.950 0.121 0.000 2.593 71 F HA 0.581 5.107 4.527 -0.001 0.000 0.320 71 F C 0.635 176.603 175.800 0.279 0.000 1.060 71 F CA -0.625 57.496 58.000 0.202 0.000 0.940 71 F CB 2.273 41.415 39.000 0.237 0.000 1.268 71 F HN -0.108 nan 8.300 nan 0.000 0.475 72 T N 2.379 117.211 114.554 0.464 0.000 2.912 72 T HA 0.573 4.923 4.350 -0.001 0.000 0.299 72 T C -1.880 172.834 174.700 0.023 0.000 1.052 72 T CA -0.479 61.757 62.100 0.228 0.000 0.996 72 T CB 1.920 70.838 68.868 0.083 0.000 1.070 72 T HN 0.424 nan 8.240 nan 0.000 0.465 73 L N 2.710 123.722 121.223 -0.350 0.000 2.349 73 L HA 0.718 5.058 4.340 -0.001 0.000 0.278 73 L C -0.541 176.085 176.870 -0.405 0.000 0.996 73 L CA 0.104 54.515 54.840 -0.716 0.000 0.825 73 L CB 1.743 42.856 42.059 -1.578 0.000 1.243 73 L HN 0.635 nan 8.230 nan 0.000 0.412 74 T N 6.220 120.594 114.554 -0.300 0.000 2.823 74 T HA 0.634 4.984 4.350 -0.001 0.000 0.279 74 T C -0.327 174.192 174.700 -0.302 0.000 0.998 74 T CA -0.129 61.824 62.100 -0.245 0.000 0.994 74 T CB 1.013 69.782 68.868 -0.165 0.000 0.960 74 T HN 0.421 nan 8.240 nan 0.000 0.448 75 I N 2.848 123.209 120.570 -0.348 0.000 2.390 75 I HA 0.198 4.367 4.170 -0.001 0.000 0.283 75 I C 1.397 177.316 176.117 -0.330 0.000 1.016 75 I CA -0.540 60.472 61.300 -0.479 0.000 1.151 75 I CB 1.688 39.328 38.000 -0.600 0.000 1.293 75 I HN 0.730 nan 8.210 nan 0.000 0.458 76 S N 2.390 117.917 115.700 -0.288 0.000 2.428 76 S HA -0.036 4.434 4.470 -0.001 0.000 0.230 76 S C 0.948 175.449 174.600 -0.165 0.000 1.014 76 S CA 0.240 58.328 58.200 -0.187 0.000 0.957 76 S CB 0.096 63.207 63.200 -0.149 0.000 0.784 76 S HN 0.564 nan 8.310 nan 0.000 0.499 77 S N 1.119 116.701 115.700 -0.196 0.000 2.381 77 S HA 0.433 4.902 4.470 -0.001 0.000 0.193 77 S C -0.683 173.820 174.600 -0.161 0.000 1.287 77 S CA -0.663 57.450 58.200 -0.144 0.000 1.199 77 S CB 0.609 63.742 63.200 -0.111 0.000 1.214 77 S HN 0.205 nan 8.310 nan 0.000 0.444 78 V N 5.520 125.344 119.914 -0.151 0.000 2.599 78 V HA 0.243 4.362 4.120 -0.001 0.000 0.300 78 V C 0.273 176.324 176.094 -0.070 0.000 1.034 78 V CA 0.327 62.547 62.300 -0.133 0.000 1.115 78 V CB 0.893 32.656 31.823 -0.100 0.000 0.934 78 V HN 0.720 nan 8.190 nan 0.000 0.485 79 Q N 2.776 122.551 119.800 -0.043 0.000 2.418 79 Q HA 0.599 4.938 4.340 -0.001 0.000 0.276 79 Q C 1.127 177.144 176.000 0.028 0.000 1.081 79 Q CA -0.171 55.630 55.803 -0.005 0.000 0.864 79 Q CB 1.737 30.478 28.738 0.004 0.000 1.384 79 Q HN 0.662 nan 8.270 nan 0.000 0.467 80 A N 0.656 123.493 122.820 0.028 0.000 1.972 80 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 80 A C 1.417 179.035 177.584 0.056 0.000 1.169 80 A CA 1.953 54.012 52.037 0.037 0.000 0.635 80 A CB -0.371 18.645 19.000 0.027 0.000 0.810 80 A HN 0.745 nan 8.150 nan 0.000 0.446 81 E N -0.405 119.835 120.200 0.067 0.000 2.502 81 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 81 E C -0.177 176.502 176.600 0.131 0.000 1.062 81 E CA 0.706 57.156 56.400 0.083 0.000 0.867 81 E CB -0.235 29.513 29.700 0.080 0.000 0.888 81 E HN 0.463 nan 8.360 nan 0.000 0.510 82 D N 1.339 121.836 120.400 0.161 0.000 2.349 82 D HA 0.008 4.647 4.640 -0.001 0.000 0.224 82 D C 0.687 177.145 176.300 0.265 0.000 1.029 82 D CA 0.026 54.197 54.000 0.285 0.000 0.879 82 D CB 0.089 41.044 40.800 0.258 0.000 0.906 82 D HN 0.220 nan 8.370 nan 0.000 0.528 83 L N 1.374 122.686 121.223 0.148 0.000 2.534 83 L HA 0.348 4.688 4.340 -0.001 0.000 0.271 83 L C -0.180 176.728 176.870 0.063 0.000 1.178 83 L CA 0.528 55.435 54.840 0.111 0.000 0.907 83 L CB -0.589 41.509 42.059 0.064 0.000 1.164 83 L HN 0.007 nan 8.230 nan 0.000 0.482 84 A N 4.655 127.494 122.820 0.032 0.000 2.452 84 A HA 0.540 4.860 4.320 -0.001 0.000 0.294 84 A C -1.535 175.932 177.584 -0.195 0.000 1.010 84 A CA -0.497 51.447 52.037 -0.156 0.000 0.613 84 A CB 0.555 19.312 19.000 -0.405 0.000 1.363 84 A HN 0.359 nan 8.150 nan 0.000 0.463 85 V N 0.760 120.491 119.914 -0.304 0.000 2.472 85 V HA 0.535 4.655 4.120 -0.001 0.000 0.290 85 V C -1.146 174.615 176.094 -0.555 0.000 1.037 85 V CA -0.169 61.930 62.300 -0.335 0.000 0.908 85 V CB 1.006 32.611 31.823 -0.363 0.000 0.985 85 V HN 0.674 nan 8.190 nan 0.000 0.454 86 Y N 3.735 123.945 120.300 -0.149 0.000 2.352 86 Y HA 0.645 5.195 4.550 -0.001 0.000 0.339 86 Y C -0.505 175.416 175.900 0.034 0.000 0.992 86 Y CA -0.562 57.579 58.100 0.068 0.000 1.100 86 Y CB 1.503 40.085 38.460 0.203 0.000 1.192 86 Y HN 0.514 nan 8.280 nan 0.000 0.458 87 Y N 1.581 122.184 120.300 0.505 0.000 2.446 87 Y HA 0.547 5.097 4.550 -0.001 0.000 0.345 87 Y C 0.041 176.109 175.900 0.281 0.000 0.984 87 Y CA -1.539 56.800 58.100 0.398 0.000 1.058 87 Y CB 1.409 40.110 38.460 0.401 0.000 1.220 87 Y HN 0.739 nan 8.280 nan 0.000 0.455 88 c N 1.597 120.210 118.600 0.022 0.000 2.365 88 c HA 0.809 5.378 4.570 -0.001 0.000 0.349 88 c C -0.557 173.365 174.090 -0.281 0.000 1.191 88 c CA -0.719 55.263 56.329 -0.579 0.000 2.114 88 c CB 1.217 42.988 42.510 -1.230 0.000 2.367 88 c HN 0.882 nan 8.230 nan 0.000 0.530 89 Q N 1.705 121.252 119.800 -0.422 0.000 2.331 89 Q HA 0.312 4.652 4.340 -0.001 0.000 0.272 89 Q C -1.063 174.683 176.000 -0.424 0.000 1.062 89 Q CA -0.263 55.207 55.803 -0.554 0.000 0.806 89 Q CB 1.627 29.875 28.738 -0.818 0.000 1.312 89 Q HN 0.943 nan 8.270 nan 0.000 0.431 90 N N 2.464 120.947 118.700 -0.362 0.000 2.416 90 N HA -0.039 4.700 4.740 -0.001 0.000 0.265 90 N C -0.373 174.977 175.510 -0.267 0.000 1.195 90 N CA 0.149 53.049 53.050 -0.250 0.000 0.943 90 N CB 0.690 39.071 38.487 -0.178 0.000 1.115 90 N HN 0.559 nan 8.380 nan 0.000 0.481 91 D N 1.107 121.409 120.400 -0.164 0.000 2.402 91 D HA 0.039 4.678 4.640 -0.001 0.000 0.216 91 D C 0.390 176.625 176.300 -0.109 0.000 1.128 91 D CA 0.133 54.038 54.000 -0.157 0.000 0.833 91 D CB -0.229 40.536 40.800 -0.058 0.000 0.971 91 D HN 0.773 nan 8.370 nan 0.000 0.503 92 H N -1.133 117.776 119.070 -0.268 0.000 3.771 92 H HA 0.310 4.865 4.556 -0.001 0.000 0.260 92 H C -0.770 174.439 175.328 -0.199 0.000 1.158 92 H CA 0.029 55.872 56.048 -0.343 0.000 1.170 92 H CB 0.896 30.169 29.762 -0.815 0.000 1.539 92 H HN 0.014 nan 8.280 nan 0.000 0.634 93 S N 0.941 116.575 115.700 -0.111 0.000 2.594 93 S HA 0.302 4.771 4.470 -0.001 0.000 0.322 93 S C -1.178 173.379 174.600 -0.071 0.000 1.085 93 S CA -0.585 57.594 58.200 -0.035 0.000 1.116 93 S CB -0.221 62.991 63.200 0.021 0.000 0.979 93 S HN 0.235 nan 8.310 nan 0.000 0.465 94 Y N 4.596 124.824 120.300 -0.120 0.000 2.397 94 Y HA 0.341 4.891 4.550 -0.001 0.000 0.335 94 Y C -1.229 174.632 175.900 -0.065 0.000 1.213 94 Y CA -1.534 56.508 58.100 -0.097 0.000 1.391 94 Y CB 0.139 38.538 38.460 -0.101 0.000 1.293 94 Y HN 0.532 nan 8.280 nan 0.000 0.557 95 P HA 0.159 nan 4.420 nan 0.000 0.275 95 P C -0.912 176.226 177.300 -0.270 0.000 1.227 95 P CA -0.240 62.818 63.100 -0.069 0.000 0.781 95 P CB 0.784 32.476 31.700 -0.014 0.000 0.906 96 L N 2.464 123.367 121.223 -0.533 0.000 2.456 96 L HA 0.273 4.612 4.340 -0.001 0.000 0.272 96 L C 0.968 177.655 176.870 -0.305 0.000 1.189 96 L CA 0.274 54.822 54.840 -0.486 0.000 0.846 96 L CB 0.079 41.778 42.059 -0.600 0.000 1.111 96 L HN 0.552 nan 8.230 nan 0.000 0.475 97 T N -0.746 113.623 114.554 -0.307 0.000 2.921 97 T HA 0.566 4.916 4.350 -0.001 0.000 0.297 97 T C -0.637 173.899 174.700 -0.274 0.000 1.013 97 T CA -0.685 61.305 62.100 -0.183 0.000 0.990 97 T CB 1.126 69.934 68.868 -0.099 0.000 1.023 97 T HN 0.120 nan 8.240 nan 0.000 0.447 98 F N 1.296 121.157 119.950 -0.147 0.000 2.378 98 F HA 0.675 5.202 4.527 -0.001 0.000 0.325 98 F C 1.444 177.214 175.800 -0.049 0.000 1.097 98 F CA -0.003 57.917 58.000 -0.134 0.000 1.079 98 F CB 1.195 40.041 39.000 -0.256 0.000 1.240 98 F HN 0.976 nan 8.300 nan 0.000 0.519 99 G N 0.092 109.025 108.800 0.222 0.000 2.563 99 G HA2 0.434 4.394 3.960 -0.001 0.000 0.283 99 G HA3 0.434 4.394 3.960 -0.001 0.000 0.283 99 G C 0.362 175.443 174.900 0.302 0.000 1.309 99 G CA -0.200 45.018 45.100 0.196 0.000 1.022 99 G HN 0.839 nan 8.290 nan 0.000 0.501 100 A N -1.497 121.462 122.820 0.231 0.000 2.238 100 A HA 0.559 4.879 4.320 -0.001 0.000 0.208 100 A C 1.336 179.071 177.584 0.251 0.000 1.177 100 A CA 1.258 53.436 52.037 0.234 0.000 0.804 100 A CB -0.868 18.215 19.000 0.137 0.000 0.823 100 A HN 2.500 nan 8.150 nan 0.000 0.482 101 G N -2.045 106.880 108.800 0.208 0.000 2.675 101 G HA2 0.080 4.039 3.960 -0.001 0.000 0.686 101 G HA3 0.080 4.039 3.960 -0.001 0.000 0.686 101 G C -0.506 174.387 174.900 -0.012 0.000 1.215 101 G CA -0.366 44.669 45.100 -0.107 0.000 0.777 101 G HN 0.570 nan 8.290 nan 0.000 0.638 102 T N 2.054 116.618 114.554 0.015 0.000 2.809 102 T HA 0.483 4.833 4.350 -0.001 0.000 0.296 102 T C 0.357 175.108 174.700 0.086 0.000 1.015 102 T CA -0.517 61.639 62.100 0.093 0.000 0.954 102 T CB 1.349 70.320 68.868 0.171 0.000 0.950 102 T HN 0.686 nan 8.240 nan 0.000 0.450 103 K N 4.115 124.541 120.400 0.045 0.000 2.297 103 K HA 0.423 4.743 4.320 -0.001 0.000 0.286 103 K C -0.681 175.974 176.600 0.092 0.000 1.053 103 K CA -0.546 55.767 56.287 0.044 0.000 0.940 103 K CB 0.551 33.059 32.500 0.014 0.000 1.019 103 K HN 0.513 nan 8.250 nan 0.000 0.475 104 L N 4.700 126.010 121.223 0.145 0.000 2.287 104 L HA 0.342 4.682 4.340 -0.001 0.000 0.287 104 L C -1.045 175.883 176.870 0.096 0.000 1.022 104 L CA -0.268 54.658 54.840 0.143 0.000 0.814 104 L CB 0.929 43.146 42.059 0.263 0.000 1.217 104 L HN 0.740 nan 8.230 nan 0.000 0.420 105 E N 4.961 125.197 120.200 0.059 0.000 2.256 105 E HA 0.457 4.807 4.350 -0.001 0.000 0.267 105 E C -1.327 175.291 176.600 0.031 0.000 0.892 105 E CA -0.840 55.585 56.400 0.042 0.000 0.775 105 E CB 2.843 32.561 29.700 0.029 0.000 1.207 105 E HN 0.508 nan 8.360 nan 0.000 0.420 106 L N 2.158 123.397 121.223 0.027 0.000 2.307 106 L HA 0.344 4.683 4.340 -0.001 0.000 0.282 106 L C 0.071 176.948 176.870 0.012 0.000 1.051 106 L CA -0.423 54.428 54.840 0.018 0.000 0.804 106 L CB 0.923 42.993 42.059 0.019 0.000 1.197 106 L HN 0.314 nan 8.230 nan 0.000 0.431 107 K N 3.985 124.389 120.400 0.006 0.000 2.227 107 K HA 0.398 4.717 4.320 -0.001 0.000 0.280 107 K C -0.228 176.373 176.600 0.002 0.000 1.041 107 K CA -0.554 55.736 56.287 0.004 0.000 0.905 107 K CB 0.828 33.328 32.500 0.000 0.000 1.068 107 K HN 0.546 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 56.101 56.100 0.002 0.000 0.921 108 R CB 0.000 30.302 30.300 0.003 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535