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 3n59_1_X DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.866 176.870 -0.007 0.000 1.165 3 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 3 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 4 I N 2.448 123.014 120.570 -0.006 0.000 2.385 4 I HA 0.796 4.966 4.170 -0.000 0.000 0.294 4 I C -0.051 176.061 176.117 -0.008 0.000 0.988 4 I CA -1.346 59.948 61.300 -0.011 0.000 1.265 4 I CB 1.729 39.721 38.000 -0.012 0.000 1.388 4 I HN 0.476 nan 8.210 nan 0.000 0.480 5 V N 5.542 125.448 119.914 -0.013 0.000 2.531 5 V HA 0.343 4.463 4.120 -0.000 0.000 0.301 5 V C -0.409 175.670 176.094 -0.025 0.000 1.034 5 V CA -0.826 61.470 62.300 -0.007 0.000 0.865 5 V CB 1.881 33.706 31.823 0.004 0.000 0.995 5 V HN 0.645 nan 8.190 nan 0.000 0.424 6 N N 3.407 122.093 118.700 -0.023 0.000 2.426 6 N HA 0.391 5.131 4.740 -0.000 0.000 0.257 6 N C -0.739 174.751 175.510 -0.034 0.000 1.002 6 N CA -0.232 52.786 53.050 -0.053 0.000 0.942 6 N CB 2.206 40.661 38.487 -0.053 0.000 1.112 6 N HN 0.387 nan 8.380 nan 0.000 0.499 7 V N 4.427 124.307 119.914 -0.057 0.000 2.294 7 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 7 V C 0.409 176.479 176.094 -0.040 0.000 1.027 7 V CA -0.533 61.761 62.300 -0.011 0.000 0.823 7 V CB 0.198 32.011 31.823 -0.016 0.000 1.030 7 V HN 0.479 nan 8.190 nan 0.000 0.457 8 I N 5.049 125.628 120.570 0.015 0.000 2.330 8 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 8 I C -0.162 176.022 176.117 0.111 0.000 1.001 8 I CA -0.254 61.066 61.300 0.033 0.000 1.193 8 I CB 1.329 39.382 38.000 0.089 0.000 1.345 8 I HN 0.483 nan 8.210 nan 0.000 0.461 9 N N 4.317 123.095 118.700 0.130 0.000 2.399 9 N HA 0.493 5.233 4.740 -0.000 0.000 0.295 9 N C 0.103 175.691 175.510 0.130 0.000 1.048 9 N CA -0.238 52.896 53.050 0.140 0.000 0.886 9 N CB 2.349 40.926 38.487 0.149 0.000 1.185 9 N HN 0.729 nan 8.380 nan 0.000 0.487 10 G N 0.930 109.784 108.800 0.090 0.000 2.543 10 G HA2 0.393 4.353 3.960 -0.000 0.000 0.267 10 G HA3 0.393 4.353 3.960 -0.000 0.000 0.267 10 G C -2.552 172.374 174.900 0.043 0.000 1.406 10 G CA -0.963 44.178 45.100 0.069 0.000 1.048 10 G HN 0.326 nan 8.290 nan 0.000 0.548 11 P HA 0.052 nan 4.420 nan 0.000 0.265 11 P C -0.299 177.019 177.300 0.029 0.000 1.193 11 P CA 0.308 63.421 63.100 0.022 0.000 0.765 11 P CB 0.785 32.499 31.700 0.023 0.000 0.823 12 N N 0.189 118.899 118.700 0.017 0.000 2.980 12 N HA -0.133 4.607 4.740 -0.000 0.000 0.219 12 N C 0.763 176.287 175.510 0.024 0.000 0.883 12 N CA 0.610 53.675 53.050 0.024 0.000 1.018 12 N CB -1.411 37.103 38.487 0.045 0.000 1.041 12 N HN 0.316 nan 8.380 nan 0.000 0.592 13 L N 0.671 121.902 121.223 0.014 0.000 2.313 13 L HA 0.124 4.464 4.340 -0.000 0.000 0.214 13 L C 2.545 179.387 176.870 -0.047 0.000 1.119 13 L CA 1.991 56.845 54.840 0.024 0.000 0.809 13 L CB -1.457 40.637 42.059 0.059 0.000 0.933 13 L HN 0.338 nan 8.230 nan 0.000 0.449 14 G N -0.862 107.856 108.800 -0.138 0.000 2.598 14 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 14 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 14 G C 1.608 176.481 174.900 -0.045 0.000 1.131 14 G CA -0.030 44.956 45.100 -0.189 0.000 0.785 14 G HN 0.202 nan 8.290 nan 0.000 0.539 15 R N -0.381 120.114 120.500 -0.009 0.000 2.317 15 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 15 R C 0.715 177.036 176.300 0.034 0.000 0.914 15 R CA -0.442 55.667 56.100 0.015 0.000 1.060 15 R CB -0.393 29.917 30.300 0.018 0.000 1.015 15 R HN 0.312 nan 8.270 nan 0.000 0.498 16 L N 0.479 121.732 121.223 0.050 0.000 2.615 16 L HA -0.126 4.214 4.340 -0.000 0.000 0.284 16 L C 1.518 178.418 176.870 0.051 0.000 1.237 16 L CA 1.368 56.245 54.840 0.062 0.000 0.905 16 L CB 0.295 42.406 42.059 0.086 0.000 1.149 16 L HN 0.503 nan 8.230 nan 0.000 0.499 17 G N 2.909 111.734 108.800 0.042 0.000 3.102 17 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.200 17 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.200 17 G C 0.115 175.032 174.900 0.028 0.000 1.685 17 G CA 0.060 45.179 45.100 0.032 0.000 1.299 17 G HN 0.698 nan 8.290 nan 0.000 0.576 24 Y N 0.147 120.461 120.300 0.024 0.000 2.457 24 Y HA 0.644 5.194 4.550 -0.000 0.000 0.341 24 Y C 1.111 177.029 175.900 0.030 0.000 1.240 24 Y CA 0.179 58.296 58.100 0.030 0.000 1.437 24 Y CB 0.392 38.869 38.460 0.028 0.000 1.328 24 Y HN 2.175 nan 8.280 nan 0.000 0.588 25 G N -0.221 108.601 108.800 0.037 0.000 2.525 25 G HA2 0.417 4.377 3.960 -0.000 0.000 0.276 25 G HA3 0.417 4.377 3.960 -0.000 0.000 0.276 25 G C 1.098 176.016 174.900 0.031 0.000 1.388 25 G CA 0.091 45.213 45.100 0.037 0.000 1.050 25 G HN 1.662 nan 8.290 nan 0.000 0.520 26 G N -2.123 106.694 108.800 0.029 0.000 2.659 26 G HA2 0.253 4.213 3.960 -0.000 0.000 0.197 26 G HA3 0.253 4.213 3.960 -0.000 0.000 0.197 26 G C 0.538 175.450 174.900 0.019 0.000 1.099 26 G CA 0.460 45.573 45.100 0.022 0.000 0.759 26 G HN 0.728 nan 8.290 nan 0.000 0.715 27 T N 2.380 116.947 114.554 0.020 0.000 2.884 27 T HA 0.445 4.795 4.350 -0.000 0.000 0.298 27 T C 0.728 175.437 174.700 0.015 0.000 0.998 27 T CA 0.065 62.172 62.100 0.010 0.000 1.124 27 T CB 1.412 70.282 68.868 0.004 0.000 0.931 27 T HN 0.345 nan 8.240 nan 0.000 0.531 28 T N -0.492 114.067 114.554 0.009 0.000 2.816 28 T HA 0.162 4.512 4.350 -0.000 0.000 0.282 28 T C 1.217 175.930 174.700 0.021 0.000 0.993 28 T CA -0.712 61.405 62.100 0.027 0.000 0.994 28 T CB 0.740 69.623 68.868 0.025 0.000 1.025 28 T HN 0.715 nan 8.240 nan 0.000 0.529 29 H N 0.288 119.335 119.070 -0.038 0.000 2.423 29 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 29 H C 1.183 176.469 175.328 -0.069 0.000 1.075 29 H CA 1.845 57.855 56.048 -0.064 0.000 1.342 29 H CB -0.011 29.723 29.762 -0.047 0.000 1.395 29 H HN 0.673 nan 8.280 nan 0.000 0.530 30 D N 0.712 121.106 120.400 -0.010 0.000 2.117 30 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 30 D C 2.006 178.243 176.300 -0.105 0.000 0.987 30 D CA 1.017 54.984 54.000 -0.054 0.000 0.829 30 D CB -0.107 40.694 40.800 0.000 0.000 0.961 30 D HN 0.600 nan 8.370 nan 0.000 0.460 31 E N 0.054 120.204 120.200 -0.083 0.000 2.152 31 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 31 E C 2.067 178.590 176.600 -0.128 0.000 0.983 31 E CA 0.083 56.434 56.400 -0.082 0.000 0.818 31 E CB 0.017 29.688 29.700 -0.048 0.000 0.758 31 E HN 0.098 nan 8.360 nan 0.000 0.467 32 L N 0.589 121.696 121.223 -0.193 0.000 2.046 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 32 L C 2.091 178.766 176.870 -0.324 0.000 1.077 32 L CA 1.367 56.041 54.840 -0.277 0.000 0.747 32 L CB -0.257 41.577 42.059 -0.376 0.000 0.896 32 L HN -0.069 nan 8.230 nan 0.000 0.432 33 V N 0.312 120.003 119.914 -0.371 0.000 2.343 33 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 33 V C 2.845 178.833 176.094 -0.177 0.000 1.051 33 V CA 1.621 63.743 62.300 -0.296 0.000 1.036 33 V CB -1.478 30.179 31.823 -0.278 0.000 0.654 33 V HN 0.622 nan 8.190 nan 0.000 0.451 34 A N -0.318 122.417 122.820 -0.141 0.000 1.902 34 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 34 A C 2.217 179.753 177.584 -0.079 0.000 1.181 34 A CA 1.676 53.658 52.037 -0.091 0.000 0.623 34 A CB -0.505 18.452 19.000 -0.071 0.000 0.818 34 A HN 0.499 nan 8.150 nan 0.000 0.443 35 L N -0.715 120.456 121.223 -0.088 0.000 2.093 35 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 35 L C 2.417 179.252 176.870 -0.057 0.000 1.085 35 L CA 0.987 55.790 54.840 -0.063 0.000 0.755 35 L CB -0.389 41.635 42.059 -0.058 0.000 0.904 35 L HN 0.383 nan 8.230 nan 0.000 0.435 36 I N -0.451 120.066 120.570 -0.088 0.000 2.233 36 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 36 I C 2.359 178.444 176.117 -0.053 0.000 1.093 36 I CA 1.278 62.536 61.300 -0.069 0.000 1.380 36 I CB -0.197 37.735 38.000 -0.113 0.000 1.067 36 I HN 0.230 nan 8.210 nan 0.000 0.413 37 E N 0.258 120.418 120.200 -0.067 0.000 2.150 37 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 37 E C 2.274 178.852 176.600 -0.037 0.000 0.985 37 E CA 0.559 56.928 56.400 -0.052 0.000 0.814 37 E CB -0.045 29.619 29.700 -0.060 0.000 0.752 37 E HN 0.249 nan 8.360 nan 0.000 0.466 38 R N 1.207 121.686 120.500 -0.035 0.000 2.073 38 R HA -0.142 4.198 4.340 -0.000 0.000 0.229 38 R C 1.926 178.216 176.300 -0.016 0.000 1.120 38 R CA 1.355 57.440 56.100 -0.025 0.000 0.967 38 R CB 0.007 30.292 30.300 -0.024 0.000 0.862 38 R HN 0.072 nan 8.270 nan 0.000 0.436 39 E N 0.160 120.352 120.200 -0.014 0.000 2.106 39 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 39 E C 1.683 178.282 176.600 -0.002 0.000 0.984 39 E CA 1.441 57.839 56.400 -0.003 0.000 0.806 39 E CB -0.137 29.566 29.700 0.006 0.000 0.750 39 E HN 0.366 nan 8.360 nan 0.000 0.458 40 A N 0.574 123.389 122.820 -0.008 0.000 1.969 40 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 40 A C 2.366 179.944 177.584 -0.009 0.000 1.169 40 A CA 1.712 53.744 52.037 -0.007 0.000 0.635 40 A CB -0.793 18.198 19.000 -0.015 0.000 0.810 40 A HN 0.364 nan 8.150 nan 0.000 0.445 41 A N -0.101 122.711 122.820 -0.013 0.000 1.898 41 A HA -0.138 4.183 4.320 -0.000 0.000 0.216 41 A C 1.860 179.438 177.584 -0.009 0.000 1.181 41 A CA 1.476 53.506 52.037 -0.012 0.000 0.620 41 A CB -0.477 18.514 19.000 -0.015 0.000 0.819 41 A HN 0.609 nan 8.150 nan 0.000 0.442 42 E N -0.662 119.534 120.200 -0.007 0.000 2.268 42 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 42 E C 1.167 177.765 176.600 -0.003 0.000 0.995 42 E CA 0.749 57.147 56.400 -0.004 0.000 0.836 42 E CB -0.114 29.585 29.700 -0.002 0.000 0.763 42 E HN 0.612 nan 8.360 nan 0.000 0.491 43 L N -1.064 120.158 121.223 -0.002 0.000 2.693 43 L HA 0.247 4.587 4.340 -0.000 0.000 0.235 43 L C 1.002 177.869 176.870 -0.006 0.000 1.127 43 L CA 0.089 54.928 54.840 -0.002 0.000 0.914 43 L CB 0.795 42.856 42.059 0.004 0.000 1.193 43 L HN 0.136 nan 8.230 nan 0.000 0.502 44 G N 1.232 110.028 108.800 -0.007 0.000 2.212 44 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.255 44 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.255 44 G C -0.339 174.555 174.900 -0.010 0.000 1.062 44 G CA -0.048 45.047 45.100 -0.009 0.000 0.815 44 G HN 0.195 nan 8.290 nan 0.000 0.497 45 L N -1.142 120.075 121.223 -0.009 0.000 2.354 45 L HA 0.660 5.000 4.340 -0.000 0.000 0.264 45 L C 0.280 177.142 176.870 -0.014 0.000 1.008 45 L CA -1.138 53.696 54.840 -0.010 0.000 0.819 45 L CB 2.268 44.323 42.059 -0.005 0.000 1.339 45 L HN 0.088 nan 8.230 nan 0.000 0.420 46 K N 1.776 122.167 120.400 -0.016 0.000 2.281 46 K HA 0.669 4.989 4.320 -0.000 0.000 0.272 46 K C -0.847 175.736 176.600 -0.028 0.000 1.048 46 K CA -0.377 55.897 56.287 -0.022 0.000 0.898 46 K CB 1.353 33.840 32.500 -0.022 0.000 1.128 46 K HN 0.674 nan 8.250 nan 0.000 0.460 47 A N 4.144 126.943 122.820 -0.035 0.000 2.253 47 A HA 0.365 4.685 4.320 -0.000 0.000 0.316 47 A C -0.665 176.878 177.584 -0.068 0.000 1.327 47 A CA -0.696 51.314 52.037 -0.045 0.000 0.917 47 A CB 0.790 19.766 19.000 -0.040 0.000 1.162 47 A HN 0.489 nan 8.150 nan 0.000 0.535 48 V N 4.338 124.203 119.914 -0.082 0.000 2.368 48 V HA 0.244 4.364 4.120 -0.000 0.000 0.266 48 V C 0.012 176.011 176.094 -0.158 0.000 1.045 48 V CA -0.350 61.878 62.300 -0.119 0.000 0.899 48 V CB 0.852 32.596 31.823 -0.131 0.000 1.006 48 V HN 0.575 nan 8.190 nan 0.000 0.470 49 V N 6.490 126.308 119.914 -0.161 0.000 2.394 49 V HA 0.584 4.704 4.120 -0.000 0.000 0.282 49 V C 0.186 176.160 176.094 -0.201 0.000 1.031 49 V CA -0.616 61.580 62.300 -0.172 0.000 0.881 49 V CB 1.183 32.898 31.823 -0.180 0.000 0.982 49 V HN 0.842 nan 8.190 nan 0.000 0.451 50 R N 3.122 123.456 120.500 -0.277 0.000 2.673 50 R HA 0.588 4.928 4.340 -0.000 0.000 0.281 50 R C -1.221 174.960 176.300 -0.198 0.000 0.991 50 R CA -0.735 55.104 56.100 -0.434 0.000 0.896 50 R CB 2.536 32.084 30.300 -1.254 0.000 1.201 50 R HN 0.651 nan 8.270 nan 0.000 0.457 51 Q N 1.523 121.336 119.800 0.023 0.000 2.372 51 Q HA 0.548 4.888 4.340 -0.000 0.000 0.273 51 Q C -1.659 174.536 176.000 0.325 0.000 1.078 51 Q CA -0.292 55.587 55.803 0.127 0.000 0.806 51 Q CB 2.640 31.228 28.738 -0.251 0.000 1.332 51 Q HN 0.609 nan 8.270 nan 0.000 0.435 52 S N 1.930 117.791 115.700 0.269 0.000 2.537 52 S HA 0.336 4.806 4.470 -0.000 0.000 0.271 52 S C -0.943 173.675 174.600 0.030 0.000 1.148 52 S CA -0.452 57.818 58.200 0.117 0.000 0.868 52 S CB 1.073 64.250 63.200 -0.039 0.000 1.115 52 S HN 0.592 nan 8.310 nan 0.000 0.461 53 D N 1.510 121.905 120.400 -0.008 0.000 2.350 53 D HA 0.166 4.806 4.640 -0.000 0.000 0.213 53 D C 0.374 176.653 176.300 -0.035 0.000 1.031 53 D CA 0.515 54.506 54.000 -0.015 0.000 0.861 53 D CB 0.464 41.256 40.800 -0.013 0.000 0.926 53 D HN 0.300 nan 8.370 nan 0.000 0.520 54 S N 0.405 116.063 115.700 -0.069 0.000 2.452 54 S HA 0.073 4.543 4.470 -0.000 0.000 0.284 54 S C 1.135 175.666 174.600 -0.114 0.000 1.171 54 S CA -0.582 57.563 58.200 -0.093 0.000 1.064 54 S CB 1.507 64.635 63.200 -0.121 0.000 0.967 54 S HN 0.059 nan 8.310 nan 0.000 0.484 55 E N 4.301 124.452 120.200 -0.081 0.000 2.085 55 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 55 E C 1.961 178.495 176.600 -0.110 0.000 0.994 55 E CA 1.361 57.715 56.400 -0.077 0.000 0.801 55 E CB -0.238 29.431 29.700 -0.050 0.000 0.743 55 E HN 0.859 nan 8.360 nan 0.000 0.453 56 A N 0.648 123.401 122.820 -0.111 0.000 1.933 56 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 56 A C 2.082 179.546 177.584 -0.200 0.000 1.175 56 A CA 1.801 53.769 52.037 -0.115 0.000 0.628 56 A CB -0.552 18.394 19.000 -0.090 0.000 0.814 56 A HN 0.305 nan 8.150 nan 0.000 0.444 57 Q N 0.038 119.654 119.800 -0.308 0.000 2.046 57 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 57 Q C 1.839 177.375 176.000 -0.774 0.000 0.975 57 Q CA 1.633 57.079 55.803 -0.596 0.000 0.836 57 Q CB -0.504 27.827 28.738 -0.678 0.000 0.896 57 Q HN 0.635 nan 8.270 nan 0.000 0.428 58 L N -0.169 120.781 121.223 -0.456 0.000 2.079 58 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 58 L C 2.374 179.171 176.870 -0.122 0.000 1.081 58 L CA 0.953 55.693 54.840 -0.167 0.000 0.752 58 L CB -0.552 41.489 42.059 -0.029 0.000 0.896 58 L HN 0.279 nan 8.230 nan 0.000 0.433 59 L N -0.250 120.866 121.223 -0.179 0.000 2.046 59 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 59 L C 2.312 178.979 176.870 -0.339 0.000 1.077 59 L CA 1.533 56.226 54.840 -0.245 0.000 0.747 59 L CB -0.528 41.463 42.059 -0.113 0.000 0.896 59 L HN 0.297 nan 8.230 nan 0.000 0.432 60 D N -0.834 119.493 120.400 -0.121 0.000 2.144 60 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 60 D C 2.000 178.361 176.300 0.101 0.000 0.984 60 D CA 1.137 55.175 54.000 0.063 0.000 0.834 60 D CB -0.012 40.749 40.800 -0.065 0.000 0.955 60 D HN 0.198 nan 8.370 nan 0.000 0.465 61 W N 0.630 121.920 121.300 -0.018 0.000 2.363 61 W HA -0.055 4.605 4.660 -0.000 0.000 0.296 61 W C 2.111 178.605 176.519 -0.041 0.000 1.212 61 W CA 0.168 57.503 57.345 -0.016 0.000 1.260 61 W CB -0.803 28.648 29.460 -0.016 0.000 1.131 61 W HN 0.106 nan 8.180 nan 0.000 0.530 62 I N -0.524 120.104 120.570 0.096 0.000 2.315 62 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 62 I C 1.983 178.090 176.117 -0.017 0.000 1.117 62 I CA 1.517 62.807 61.300 -0.017 0.000 1.404 62 I CB -1.675 36.250 38.000 -0.125 0.000 1.071 62 I HN 0.132 nan 8.210 nan 0.000 0.419 63 H N 0.532 119.649 119.070 0.079 0.000 2.353 63 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 63 H C 2.305 177.671 175.328 0.064 0.000 1.090 63 H CA 1.354 57.436 56.048 0.056 0.000 1.327 63 H CB -0.025 29.759 29.762 0.037 0.000 1.383 63 H HN 0.399 nan 8.280 nan 0.000 0.508 64 Q N 0.112 120.036 119.800 0.207 0.000 2.119 64 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 64 Q C 2.553 178.616 176.000 0.106 0.000 0.972 64 Q CA 0.963 56.856 55.803 0.150 0.000 0.847 64 Q CB 0.038 28.879 28.738 0.171 0.000 0.903 64 Q HN 0.505 nan 8.270 nan 0.000 0.433 65 A N 0.744 123.623 122.820 0.099 0.000 1.968 65 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 65 A C 2.193 179.813 177.584 0.060 0.000 1.169 65 A CA 1.327 53.402 52.037 0.064 0.000 0.638 65 A CB -0.478 18.555 19.000 0.054 0.000 0.812 65 A HN 0.374 nan 8.150 nan 0.000 0.446 66 A N -0.085 122.781 122.820 0.076 0.000 1.897 66 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 66 A C 1.762 179.385 177.584 0.065 0.000 1.181 66 A CA 1.584 53.664 52.037 0.072 0.000 0.620 66 A CB -0.406 18.649 19.000 0.093 0.000 0.821 66 A HN 0.407 nan 8.150 nan 0.000 0.443 67 D N 0.092 120.536 120.400 0.074 0.000 2.178 67 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 67 D C 1.799 178.126 176.300 0.044 0.000 0.974 67 D CA 1.445 55.479 54.000 0.057 0.000 0.841 67 D CB -0.139 40.697 40.800 0.060 0.000 0.953 67 D HN 0.422 nan 8.370 nan 0.000 0.478 68 A N 0.014 122.861 122.820 0.046 0.000 2.308 68 A HA 0.496 4.816 4.320 -0.000 0.000 0.217 68 A C 1.121 178.723 177.584 0.029 0.000 1.216 68 A CA 0.770 52.828 52.037 0.034 0.000 0.864 68 A CB -0.039 18.981 19.000 0.033 0.000 0.902 68 A HN 0.138 nan 8.150 nan 0.000 0.499 69 A N 0.195 123.036 122.820 0.034 0.000 2.560 69 A HA -0.186 4.134 4.320 -0.000 0.000 0.299 69 A C -0.053 177.548 177.584 0.027 0.000 1.484 69 A CA 1.368 53.423 52.037 0.031 0.000 0.749 69 A CB -2.086 16.930 19.000 0.026 0.000 1.072 69 A HN 0.672 nan 8.150 nan 0.000 0.426 70 E N -0.046 120.171 120.200 0.028 0.000 2.195 70 E HA 0.519 4.869 4.350 -0.000 0.000 0.271 70 E C -2.587 174.029 176.600 0.026 0.000 0.923 70 E CA -2.427 53.986 56.400 0.022 0.000 0.790 70 E CB 1.178 30.887 29.700 0.016 0.000 1.155 70 E HN 0.324 nan 8.360 nan 0.000 0.402 71 P HA 0.015 nan 4.420 nan 0.000 0.269 71 P C -1.020 176.298 177.300 0.030 0.000 1.215 71 P CA -0.110 63.011 63.100 0.035 0.000 0.780 71 P CB 0.554 32.277 31.700 0.039 0.000 0.898 72 V N 3.917 123.852 119.914 0.035 0.000 2.525 72 V HA 0.303 4.423 4.120 -0.000 0.000 0.299 72 V C 0.013 176.125 176.094 0.031 0.000 1.034 72 V CA -0.462 61.855 62.300 0.028 0.000 0.863 72 V CB 1.602 33.441 31.823 0.027 0.000 0.999 72 V HN 0.335 nan 8.190 nan 0.000 0.423 73 I N 5.787 126.379 120.570 0.036 0.000 2.325 73 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 73 I C -0.481 175.661 176.117 0.040 0.000 1.019 73 I CA -0.099 61.225 61.300 0.039 0.000 1.302 73 I CB 1.333 39.386 38.000 0.089 0.000 1.401 73 I HN 0.422 nan 8.210 nan 0.000 0.485 74 L N 7.895 129.115 121.223 -0.005 0.000 2.349 74 L HA 0.534 4.874 4.340 -0.000 0.000 0.278 74 L C -0.803 176.017 176.870 -0.083 0.000 0.996 74 L CA -0.215 54.620 54.840 -0.009 0.000 0.825 74 L CB 1.216 43.267 42.059 -0.013 0.000 1.243 74 L HN 0.479 nan 8.230 nan 0.000 0.412 75 N N 3.720 122.402 118.700 -0.030 0.000 2.621 75 N HA 0.424 5.164 4.740 -0.000 0.000 0.237 75 N C 0.347 175.825 175.510 -0.055 0.000 0.997 75 N CA 0.243 53.223 53.050 -0.118 0.000 0.918 75 N CB 1.746 40.237 38.487 0.006 0.000 1.122 75 N HN 0.734 nan 8.380 nan 0.000 0.510 76 A N 2.143 124.901 122.820 -0.102 0.000 2.206 76 A HA 0.377 4.697 4.320 -0.000 0.000 0.211 76 A C 1.404 178.977 177.584 -0.017 0.000 1.158 76 A CA 0.818 52.832 52.037 -0.039 0.000 0.761 76 A CB -0.774 18.198 19.000 -0.047 0.000 0.801 76 A HN 0.893 nan 8.150 nan 0.000 0.473 77 G N -0.832 107.958 108.800 -0.017 0.000 2.556 77 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.283 77 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.283 77 G C 1.316 176.250 174.900 0.057 0.000 1.177 77 G CA 0.345 45.475 45.100 0.050 0.000 0.978 77 G HN 1.283 nan 8.290 nan 0.000 0.554 78 G N -0.200 108.660 108.800 0.101 0.000 2.534 78 G HA2 0.222 4.182 3.960 -0.000 0.000 0.217 78 G HA3 0.222 4.182 3.960 -0.000 0.000 0.217 78 G C 1.829 176.788 174.900 0.098 0.000 1.128 78 G CA 1.186 46.387 45.100 0.168 0.000 0.784 78 G HN 0.683 nan 8.290 nan 0.000 0.542 79 L N 0.728 121.969 121.223 0.030 0.000 2.291 79 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 79 L C 2.986 179.851 176.870 -0.007 0.000 1.120 79 L CA 1.005 55.859 54.840 0.023 0.000 0.799 79 L CB -0.562 41.503 42.059 0.010 0.000 0.925 79 L HN 0.159 nan 8.230 nan 0.000 0.446 80 T N -1.594 112.876 114.554 -0.140 0.000 2.699 80 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 80 T C 1.498 176.098 174.700 -0.166 0.000 1.036 80 T CA 1.381 63.348 62.100 -0.222 0.000 1.147 80 T CB -0.320 68.327 68.868 -0.368 0.000 0.862 80 T HN 0.448 nan 8.240 nan 0.000 0.446 81 H N 0.303 119.480 119.070 0.179 0.000 2.539 81 H HA 0.245 4.801 4.556 0.000 0.000 0.269 81 H C 2.186 177.735 175.328 0.369 0.000 0.980 81 H CA 1.347 57.517 56.048 0.203 0.000 1.152 81 H CB 0.016 29.911 29.762 0.222 0.000 1.407 81 H HN 0.584 nan 8.280 nan 0.000 0.564 82 T N -3.452 111.347 114.554 0.410 0.000 2.980 82 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 82 T C 0.961 175.753 174.700 0.154 0.000 0.962 82 T CA -0.204 62.093 62.100 0.329 0.000 0.932 82 T CB 0.110 69.087 68.868 0.182 0.000 1.188 82 T HN 0.036 nan 8.240 nan 0.000 0.500 83 S N 1.252 117.000 115.700 0.080 0.000 2.410 83 S HA 0.489 4.959 4.470 -0.000 0.000 0.304 83 S C 1.030 175.475 174.600 -0.258 0.000 1.095 83 S CA -0.634 57.517 58.200 -0.081 0.000 1.089 83 S CB 0.803 63.985 63.200 -0.030 0.000 0.968 83 S HN 0.236 nan 8.310 nan 0.000 0.480 84 V N 5.625 125.294 119.914 -0.409 0.000 2.591 84 V HA -0.029 4.091 4.120 -0.000 0.000 0.249 84 V C 2.587 178.576 176.094 -0.175 0.000 1.053 84 V CA 1.788 63.841 62.300 -0.411 0.000 1.068 84 V CB -1.045 30.535 31.823 -0.404 0.000 0.689 84 V HN 0.906 nan 8.190 nan 0.000 0.462 85 A N 0.157 122.902 122.820 -0.124 0.000 1.883 85 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 85 A C 2.157 179.710 177.584 -0.052 0.000 1.186 85 A CA 2.093 54.091 52.037 -0.065 0.000 0.624 85 A CB -0.547 18.424 19.000 -0.049 0.000 0.822 85 A HN 0.434 nan 8.150 nan 0.000 0.444 86 L N -0.176 121.011 121.223 -0.059 0.000 2.056 86 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 86 L C 2.497 179.347 176.870 -0.034 0.000 1.078 86 L CA 2.228 57.038 54.840 -0.049 0.000 0.749 86 L CB -0.593 41.445 42.059 -0.035 0.000 0.901 86 L HN 0.504 nan 8.230 nan 0.000 0.433 87 R N -0.531 119.952 120.500 -0.029 0.000 2.080 87 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 87 R C 1.846 178.147 176.300 0.002 0.000 1.137 87 R CA 2.061 58.161 56.100 0.002 0.000 0.943 87 R CB -0.456 29.854 30.300 0.017 0.000 0.846 87 R HN 0.379 nan 8.270 nan 0.000 0.431 88 D N 0.193 120.587 120.400 -0.011 0.000 2.178 88 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 88 D C 1.690 178.005 176.300 0.025 0.000 0.980 88 D CA 1.435 55.440 54.000 0.009 0.000 0.842 88 D CB -0.151 40.651 40.800 0.004 0.000 0.948 88 D HN 0.440 nan 8.370 nan 0.000 0.472 89 A N 0.206 123.031 122.820 0.008 0.000 1.898 89 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 89 A C 2.454 180.030 177.584 -0.014 0.000 1.181 89 A CA 0.993 53.023 52.037 -0.010 0.000 0.620 89 A CB -0.777 18.132 19.000 -0.152 0.000 0.819 89 A HN 0.339 nan 8.150 nan 0.000 0.442 90 C N -0.701 118.590 119.300 -0.015 0.000 2.432 90 C HA 0.155 4.615 4.460 -0.000 0.000 0.282 90 C C 3.126 178.128 174.990 0.019 0.000 1.388 90 C CA 0.436 59.455 59.018 0.001 0.000 1.777 90 C CB -1.367 26.374 27.740 0.002 0.000 1.882 90 C HN 0.682 nan 8.230 nan 0.000 0.520 91 A N 0.461 123.297 122.820 0.025 0.000 2.015 91 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 91 A C 2.026 179.632 177.584 0.037 0.000 1.163 91 A CA 1.211 53.267 52.037 0.032 0.000 0.646 91 A CB -0.444 18.576 19.000 0.033 0.000 0.806 91 A HN 0.695 nan 8.150 nan 0.000 0.448 92 E N -0.386 119.842 120.200 0.046 0.000 2.268 92 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 92 E C -0.208 176.421 176.600 0.049 0.000 0.995 92 E CA -0.141 56.292 56.400 0.056 0.000 0.836 92 E CB -0.201 29.551 29.700 0.087 0.000 0.763 92 E HN 0.589 nan 8.360 nan 0.000 0.491 93 L N 1.033 122.281 121.223 0.043 0.000 2.490 93 L HA -0.035 4.305 4.340 -0.000 0.000 0.274 93 L C 1.249 178.142 176.870 0.038 0.000 1.201 93 L CA -0.171 54.693 54.840 0.040 0.000 0.869 93 L CB 1.032 43.111 42.059 0.034 0.000 1.123 93 L HN -0.019 nan 8.230 nan 0.000 0.484 94 S N 1.442 117.164 115.700 0.037 0.000 2.427 94 S HA 0.148 4.618 4.470 -0.000 0.000 0.224 94 S C 0.766 175.388 174.600 0.037 0.000 1.047 94 S CA 0.275 58.496 58.200 0.035 0.000 0.953 94 S CB 0.285 63.505 63.200 0.032 0.000 0.824 94 S HN 0.743 nan 8.310 nan 0.000 0.502 95 A N 3.144 125.986 122.820 0.038 0.000 2.351 95 A HA 0.512 4.832 4.320 -0.000 0.000 0.257 95 A C -2.464 175.149 177.584 0.048 0.000 1.087 95 A CA -1.498 50.564 52.037 0.041 0.000 0.798 95 A CB -0.482 18.539 19.000 0.036 0.000 1.033 95 A HN 0.140 nan 8.150 nan 0.000 0.488 96 P HA 0.100 nan 4.420 nan 0.000 0.261 96 P C -0.850 176.491 177.300 0.068 0.000 1.173 96 P CA 0.298 63.447 63.100 0.081 0.000 0.760 96 P CB 0.228 32.008 31.700 0.133 0.000 0.783 97 L N 5.294 126.546 121.223 0.048 0.000 2.305 97 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 97 L C -0.734 176.140 176.870 0.006 0.000 1.013 97 L CA -0.663 54.193 54.840 0.027 0.000 0.819 97 L CB 1.031 43.101 42.059 0.018 0.000 1.227 97 L HN 0.321 nan 8.230 nan 0.000 0.417 98 I N 4.277 124.845 120.570 -0.004 0.000 2.410 98 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 98 I C -0.498 175.578 176.117 -0.068 0.000 1.009 98 I CA -0.366 60.906 61.300 -0.047 0.000 1.111 98 I CB 1.234 39.203 38.000 -0.051 0.000 1.262 98 I HN 0.792 nan 8.210 nan 0.000 0.443 99 E N 6.076 126.228 120.200 -0.081 0.000 2.331 99 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 99 E C -1.571 174.928 176.600 -0.168 0.000 1.036 99 E CA -0.497 55.836 56.400 -0.110 0.000 0.864 99 E CB 1.500 31.169 29.700 -0.050 0.000 1.035 99 E HN 0.499 nan 8.360 nan 0.000 0.408 100 V N 5.050 124.778 119.914 -0.310 0.000 2.709 100 V HA 0.326 4.446 4.120 -0.000 0.000 0.308 100 V C -0.885 174.872 176.094 -0.562 0.000 1.062 100 V CA -0.754 61.307 62.300 -0.397 0.000 0.901 100 V CB 1.984 33.439 31.823 -0.613 0.000 1.003 100 V HN 0.704 nan 8.190 nan 0.000 0.425 101 H N 4.533 123.493 119.070 -0.183 0.000 2.782 101 H HA 0.382 4.938 4.556 0.000 0.000 0.347 101 H C 0.783 176.052 175.328 -0.099 0.000 1.038 101 H CA -0.333 55.649 56.048 -0.111 0.000 1.255 101 H CB 2.487 32.200 29.762 -0.082 0.000 1.623 101 H HN 0.731 nan 8.280 nan 0.000 0.525 102 I N 0.750 121.352 120.570 0.054 0.000 2.315 102 I HA -0.087 4.082 4.170 -0.000 0.000 0.248 102 I C 1.031 177.180 176.117 0.054 0.000 1.117 102 I CA 0.532 61.868 61.300 0.059 0.000 1.404 102 I CB -0.031 38.039 38.000 0.116 0.000 1.071 102 I HN 0.244 nan 8.210 nan 0.000 0.419 103 S N 1.349 117.085 115.700 0.060 0.000 2.654 103 S HA 0.294 4.764 4.470 -0.000 0.000 0.283 103 S C 0.109 174.705 174.600 -0.007 0.000 1.180 103 S CA -0.799 57.416 58.200 0.025 0.000 1.021 103 S CB 1.119 64.330 63.200 0.019 0.000 1.018 103 S HN 0.348 nan 8.310 nan 0.000 0.532 104 N N 1.741 120.427 118.700 -0.023 0.000 2.406 104 N HA 0.054 4.794 4.740 -0.000 0.000 0.269 104 N C 1.001 176.437 175.510 -0.124 0.000 1.210 104 N CA -0.036 52.986 53.050 -0.045 0.000 0.966 104 N CB 0.026 38.507 38.487 -0.009 0.000 1.293 104 N HN 0.524 nan 8.380 nan 0.000 0.491 105 V N 3.675 123.433 119.914 -0.259 0.000 2.469 105 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 105 V C 1.555 177.388 176.094 -0.434 0.000 1.064 105 V CA 1.583 63.629 62.300 -0.424 0.000 1.066 105 V CB -0.624 30.798 31.823 -0.669 0.000 0.667 105 V HN 0.741 nan 8.190 nan 0.000 0.461 106 H N -0.854 118.139 119.070 -0.129 0.000 2.547 106 H HA 0.265 4.821 4.556 -0.000 0.000 0.266 106 H C 1.890 177.157 175.328 -0.102 0.000 0.988 106 H CA 0.912 56.891 56.048 -0.116 0.000 1.147 106 H CB 0.096 29.805 29.762 -0.089 0.000 1.365 106 H HN 0.486 nan 8.280 nan 0.000 0.589 107 A N 0.785 123.591 122.820 -0.023 0.000 2.308 107 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 107 A C 1.522 179.063 177.584 -0.071 0.000 1.216 107 A CA -0.213 51.805 52.037 -0.033 0.000 0.864 107 A CB 0.250 19.238 19.000 -0.021 0.000 0.902 107 A HN 0.178 nan 8.150 nan 0.000 0.499 108 R N -0.234 120.192 120.500 -0.124 0.000 2.893 108 R HA 0.457 4.797 4.340 -0.000 0.000 0.159 108 R C -0.629 175.541 176.300 -0.218 0.000 1.366 108 R CA -0.780 55.223 56.100 -0.162 0.000 0.929 108 R CB -0.129 30.053 30.300 -0.195 0.000 1.796 108 R HN 0.213 nan 8.270 nan 0.000 0.464 109 E N 1.240 121.226 120.200 -0.358 0.000 2.373 109 E HA -0.048 4.302 4.350 -0.000 0.000 0.263 109 E C 0.482 176.780 176.600 -0.503 0.000 1.073 109 E CA 0.028 56.151 56.400 -0.463 0.000 0.894 109 E CB 0.917 30.152 29.700 -0.776 0.000 1.008 109 E HN 0.412 nan 8.360 nan 0.000 0.420 110 E N 1.837 121.858 120.200 -0.299 0.000 2.085 110 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 110 E C 1.375 177.870 176.600 -0.175 0.000 0.994 110 E CA 1.665 57.965 56.400 -0.167 0.000 0.801 110 E CB -0.265 29.410 29.700 -0.042 0.000 0.743 110 E HN 0.666 nan 8.360 nan 0.000 0.453 111 F N -0.285 119.605 119.950 -0.100 0.000 2.451 111 F HA 0.140 4.667 4.527 -0.000 0.000 0.299 111 F C 1.831 177.471 175.800 -0.266 0.000 1.101 111 F CA 0.665 58.591 58.000 -0.123 0.000 1.436 111 F CB -0.424 38.520 39.000 -0.093 0.000 1.074 111 F HN -0.116 nan 8.300 nan 0.000 0.553 112 R N 0.683 120.749 120.500 -0.724 0.000 2.193 112 R HA 0.098 4.438 4.340 -0.000 0.000 0.213 112 R C 1.888 177.928 176.300 -0.433 0.000 1.055 112 R CA 0.531 56.120 56.100 -0.852 0.000 0.995 112 R CB -0.283 29.559 30.300 -0.763 0.000 0.893 112 R HN 0.346 nan 8.270 nan 0.000 0.459 113 R N 0.104 120.460 120.500 -0.239 0.000 2.339 113 R HA -0.011 4.329 4.340 -0.000 0.000 0.199 113 R C 0.632 176.970 176.300 0.063 0.000 1.018 113 R CA 0.419 56.485 56.100 -0.058 0.000 1.036 113 R CB -0.129 30.196 30.300 0.042 0.000 0.899 113 R HN 0.276 nan 8.270 nan 0.000 0.473 114 H N 0.034 119.085 119.070 -0.031 0.000 2.472 114 H HA 0.330 4.886 4.556 -0.000 0.000 0.338 114 H C -1.317 174.057 175.328 0.076 0.000 1.133 114 H CA -0.229 55.813 56.048 -0.010 0.000 1.216 114 H CB 2.005 31.727 29.762 -0.067 0.000 1.497 114 H HN -0.115 nan 8.280 nan 0.000 0.500 115 S N 3.893 119.120 115.700 -0.788 0.000 2.575 115 S HA 0.221 4.691 4.470 -0.000 0.000 0.278 115 S C -0.424 173.776 174.600 -0.667 0.000 1.139 115 S CA -0.614 57.256 58.200 -0.550 0.000 0.954 115 S CB 0.768 63.866 63.200 -0.169 0.000 1.054 115 S HN 0.591 nan 8.310 nan 0.000 0.483 116 Y N 3.473 123.587 120.300 -0.310 0.000 2.516 116 Y HA 0.227 4.777 4.550 -0.000 0.000 0.291 116 Y C 1.705 177.568 175.900 -0.061 0.000 1.131 116 Y CA 0.777 58.813 58.100 -0.107 0.000 1.281 116 Y CB -0.013 38.448 38.460 0.001 0.000 1.013 116 Y HN 0.590 nan 8.280 nan 0.000 0.554 117 L N -1.936 119.324 121.223 0.062 0.000 2.249 117 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 117 L C 2.277 179.158 176.870 0.018 0.000 1.090 117 L CA 0.689 55.553 54.840 0.039 0.000 0.802 117 L CB -0.512 41.556 42.059 0.015 0.000 0.947 117 L HN 0.003 nan 8.230 nan 0.000 0.453 118 S N 0.538 116.236 115.700 -0.003 0.000 2.359 118 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 118 S C -0.395 174.207 174.600 0.004 0.000 1.035 118 S CA 1.456 59.654 58.200 -0.003 0.000 1.018 118 S CB -1.193 62.000 63.200 -0.011 0.000 0.876 118 S HN 0.305 nan 8.310 nan 0.000 0.448 119 P HA -0.023 nan 4.420 nan 0.000 0.219 119 P C 1.292 178.609 177.300 0.027 0.000 1.146 119 P CA 0.865 63.980 63.100 0.025 0.000 0.808 119 P CB -0.221 31.506 31.700 0.046 0.000 0.779 120 I N -5.884 114.705 120.570 0.030 0.000 4.070 120 I HA 0.382 4.552 4.170 -0.000 0.000 0.328 120 I C 0.881 177.009 176.117 0.019 0.000 1.298 120 I CA -0.456 60.861 61.300 0.029 0.000 1.173 120 I CB -0.320 37.702 38.000 0.037 0.000 1.051 120 I HN -0.279 nan 8.210 nan 0.000 0.409 121 A N 1.292 124.118 122.820 0.010 0.000 2.386 121 A HA 0.400 4.720 4.320 -0.000 0.000 0.248 121 A C 1.290 178.868 177.584 -0.010 0.000 1.082 121 A CA 0.239 52.276 52.037 -0.001 0.000 0.789 121 A CB 0.217 19.210 19.000 -0.012 0.000 1.025 121 A HN 0.302 nan 8.150 nan 0.000 0.490 122 T N 0.771 115.317 114.554 -0.013 0.000 2.770 122 T HA 0.252 4.602 4.350 -0.000 0.000 0.263 122 T C 0.987 175.636 174.700 -0.085 0.000 1.039 122 T CA 1.575 63.660 62.100 -0.026 0.000 1.142 122 T CB -0.175 68.699 68.868 0.011 0.000 0.868 122 T HN 1.148 nan 8.240 nan 0.000 0.435 123 G N -0.377 108.353 108.800 -0.116 0.000 2.695 123 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 123 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 123 G C -2.029 172.801 174.900 -0.116 0.000 1.410 123 G CA -0.524 44.477 45.100 -0.165 0.000 0.844 123 G HN 0.128 nan 8.290 nan 0.000 0.478 124 V N 0.773 120.627 119.914 -0.100 0.000 2.623 124 V HA 0.502 4.622 4.120 -0.000 0.000 0.304 124 V C -0.565 175.497 176.094 -0.053 0.000 1.054 124 V CA -0.507 61.763 62.300 -0.050 0.000 0.882 124 V CB 1.626 33.454 31.823 0.007 0.000 1.002 124 V HN 0.653 nan 8.190 nan 0.000 0.424 125 I N 4.647 125.183 120.570 -0.056 0.000 2.406 125 I HA 0.657 4.827 4.170 -0.000 0.000 0.290 125 I C -0.843 175.269 176.117 -0.009 0.000 0.999 125 I CA -0.824 60.444 61.300 -0.055 0.000 1.124 125 I CB 2.050 39.989 38.000 -0.101 0.000 1.289 125 I HN 0.280 nan 8.210 nan 0.000 0.441 126 V N 4.488 124.411 119.914 0.015 0.000 2.760 126 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 126 V C 0.692 176.797 176.094 0.018 0.000 1.077 126 V CA -0.018 62.305 62.300 0.037 0.000 0.910 126 V CB 1.653 33.494 31.823 0.030 0.000 1.008 126 V HN 1.025 nan 8.190 nan 0.000 0.424 127 G N 3.899 112.708 108.800 0.015 0.000 2.162 127 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 127 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 127 G C 0.397 175.302 174.900 0.009 0.000 0.976 127 G CA 0.478 45.585 45.100 0.011 0.000 0.655 127 G HN 0.676 nan 8.290 nan 0.000 0.533 128 L N 0.796 122.020 121.223 0.001 0.000 2.728 128 L HA 0.438 4.778 4.340 -0.000 0.000 0.235 128 L C 1.934 178.812 176.870 0.014 0.000 1.197 128 L CA 0.250 55.092 54.840 0.003 0.000 0.992 128 L CB -0.621 41.434 42.059 -0.008 0.000 1.263 128 L HN 0.843 nan 8.230 nan 0.000 0.484 129 G N 1.293 110.107 108.800 0.023 0.000 2.564 129 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.273 129 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.273 129 G C 0.622 175.572 174.900 0.083 0.000 1.242 129 G CA 0.456 45.585 45.100 0.049 0.000 0.951 129 G HN 0.212 nan 8.290 nan 0.000 0.564 130 I N 0.578 121.214 120.570 0.110 0.000 2.361 130 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 130 I C 2.652 178.887 176.117 0.197 0.000 1.133 130 I CA 2.711 64.117 61.300 0.177 0.000 1.413 130 I CB -0.172 37.888 38.000 0.100 0.000 1.073 130 I HN 0.623 nan 8.210 nan 0.000 0.424 131 Q N -0.020 119.843 119.800 0.105 0.000 2.436 131 Q HA -0.104 4.236 4.340 -0.000 0.000 0.209 131 Q C 2.097 178.136 176.000 0.065 0.000 0.965 131 Q CA 0.892 56.743 55.803 0.081 0.000 0.910 131 Q CB -0.250 28.515 28.738 0.046 0.000 0.980 131 Q HN 0.679 nan 8.270 nan 0.000 0.491 132 G N -0.058 108.754 108.800 0.021 0.000 2.469 132 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 132 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 132 G C 0.823 175.652 174.900 -0.118 0.000 1.150 132 G CA 0.894 45.939 45.100 -0.091 0.000 0.763 132 G HN 0.412 nan 8.290 nan 0.000 0.561 133 Y N 0.553 120.847 120.300 -0.009 0.000 2.181 133 Y HA 0.018 4.568 4.550 -0.000 0.000 0.288 133 Y C 2.795 178.692 175.900 -0.005 0.000 1.146 133 Y CA 0.887 58.979 58.100 -0.013 0.000 1.164 133 Y CB -0.295 38.152 38.460 -0.023 0.000 0.982 133 Y HN 0.085 nan 8.280 nan 0.000 0.515 134 L N -0.787 120.533 121.223 0.160 0.000 2.109 134 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 134 L C 2.071 178.983 176.870 0.069 0.000 1.086 134 L CA 0.997 55.892 54.840 0.093 0.000 0.760 134 L CB -0.663 41.438 42.059 0.069 0.000 0.910 134 L HN 0.255 nan 8.230 nan 0.000 0.437 135 L N -0.128 121.127 121.223 0.055 0.000 2.217 135 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 135 L C 2.851 179.759 176.870 0.063 0.000 1.107 135 L CA 0.804 55.672 54.840 0.048 0.000 0.783 135 L CB -0.663 41.409 42.059 0.022 0.000 0.919 135 L HN 0.217 nan 8.230 nan 0.000 0.442 136 A N 0.150 122.998 122.820 0.047 0.000 1.969 136 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 136 A C 2.243 179.898 177.584 0.119 0.000 1.169 136 A CA 1.146 53.220 52.037 0.062 0.000 0.635 136 A CB -0.492 18.514 19.000 0.010 0.000 0.810 136 A HN 0.341 nan 8.150 nan 0.000 0.445 137 L N -1.250 120.030 121.223 0.096 0.000 2.093 137 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 137 L C 2.739 179.658 176.870 0.080 0.000 1.085 137 L CA 1.595 56.483 54.840 0.081 0.000 0.755 137 L CB -0.356 41.739 42.059 0.060 0.000 0.904 137 L HN 0.408 nan 8.230 nan 0.000 0.435 138 R N -0.876 119.678 120.500 0.089 0.000 2.092 138 R HA -0.229 4.111 4.340 -0.000 0.000 0.231 138 R C 2.453 178.819 176.300 0.111 0.000 1.119 138 R CA 1.446 57.595 56.100 0.082 0.000 0.970 138 R CB -0.357 29.988 30.300 0.076 0.000 0.864 138 R HN 0.295 nan 8.270 nan 0.000 0.440 139 Y N 0.919 121.238 120.300 0.032 0.000 2.181 139 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 139 Y C 1.615 177.561 175.900 0.076 0.000 1.146 139 Y CA 1.628 59.755 58.100 0.045 0.000 1.164 139 Y CB -0.136 38.323 38.460 -0.000 0.000 0.982 139 Y HN 0.038 nan 8.280 nan 0.000 0.515 140 L N -0.257 120.974 121.223 0.013 0.000 2.291 140 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 140 L C 2.711 179.546 176.870 -0.058 0.000 1.120 140 L CA 0.756 55.562 54.840 -0.056 0.000 0.799 140 L CB -0.819 41.270 42.059 0.049 0.000 0.925 140 L HN 0.338 nan 8.230 nan 0.000 0.446 141 A N 0.037 122.839 122.820 -0.029 0.000 1.972 141 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 141 A C 2.132 179.682 177.584 -0.056 0.000 1.169 141 A CA 1.604 53.624 52.037 -0.028 0.000 0.635 141 A CB -0.213 18.783 19.000 -0.006 0.000 0.810 141 A HN 0.326 nan 8.150 nan 0.000 0.446 142 E N -0.697 119.455 120.200 -0.080 0.000 2.021 142 E HA 0.052 4.402 4.350 -0.000 0.000 0.189 142 E C 0.658 177.135 176.600 -0.205 0.000 0.980 142 E CA 0.853 57.180 56.400 -0.121 0.000 0.803 142 E CB -0.205 29.443 29.700 -0.087 0.000 0.766 142 E HN 0.763 nan 8.360 nan 0.000 0.449 143 H N 0.000 118.886 119.070 -0.307 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.889 56.048 -0.264 0.000 1.023 143 H CB 0.000 29.512 29.762 -0.416 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496