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 1sjw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRQTEIVRRM VSAFNTGRTD DVDEYIHPDY LNPATLEHGI HTGPKAFAQL DATA SEQUENCE VGWVRATFSE EARLEEVRIE ERGPWVKAYL VLYGRHVGRL VGMPPTDRRF DATA SEQUENCE SGEQVHLMRI VDGKIRDHRD WPDFQGTLRQ LGDPWPDDEG WR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 R N 1.428 121.927 120.500 -0.003 0.000 2.096 3 R HA -0.090 4.246 4.340 -0.006 0.000 0.240 3 R C 2.075 178.368 176.300 -0.011 0.000 1.139 3 R CA 2.480 58.575 56.100 -0.009 0.000 0.952 3 R CB -0.316 29.979 30.300 -0.008 0.000 0.854 3 R HN 0.522 nan 8.270 nan 0.000 0.436 4 Q N -0.979 118.819 119.800 -0.004 0.000 2.119 4 Q HA -0.094 4.242 4.340 -0.006 0.000 0.201 4 Q C 2.050 178.050 176.000 -0.001 0.000 0.972 4 Q CA 1.863 57.664 55.803 -0.004 0.000 0.847 4 Q CB 0.119 28.859 28.738 0.004 0.000 0.903 4 Q HN 0.403 nan 8.270 nan 0.000 0.433 5 T N 1.194 115.753 114.554 0.008 0.000 2.720 5 T HA -0.140 4.206 4.350 -0.006 0.000 0.268 5 T C 1.522 176.215 174.700 -0.012 0.000 1.037 5 T CA 1.125 63.231 62.100 0.010 0.000 1.144 5 T CB -0.083 68.797 68.868 0.020 0.000 0.864 5 T HN 0.222 nan 8.240 nan 0.000 0.444 6 E N 0.789 120.975 120.200 -0.024 0.000 2.106 6 E HA -0.005 4.341 4.350 -0.006 0.000 0.192 6 E C 2.226 178.777 176.600 -0.082 0.000 0.984 6 E CA 0.631 57.003 56.400 -0.047 0.000 0.806 6 E CB -0.372 29.302 29.700 -0.043 0.000 0.750 6 E HN 0.541 nan 8.360 nan 0.000 0.458 7 I N 0.477 121.004 120.570 -0.073 0.000 2.179 7 I HA -0.246 3.921 4.170 -0.006 0.000 0.242 7 I C 2.378 178.424 176.117 -0.117 0.000 1.088 7 I CA 0.809 62.049 61.300 -0.100 0.000 1.357 7 I CB -0.296 37.680 38.000 -0.039 0.000 1.051 7 I HN -0.071 nan 8.210 nan 0.000 0.409 8 V N 0.687 120.564 119.914 -0.063 0.000 2.427 8 V HA -0.228 3.888 4.120 -0.006 0.000 0.248 8 V C 2.512 178.572 176.094 -0.055 0.000 1.051 8 V CA 1.670 63.940 62.300 -0.050 0.000 1.048 8 V CB -0.760 31.055 31.823 -0.013 0.000 0.666 8 V HN 0.359 nan 8.190 nan 0.000 0.456 9 R N -0.358 120.107 120.500 -0.058 0.000 2.120 9 R HA -0.148 4.188 4.340 -0.006 0.000 0.234 9 R C 2.501 178.743 176.300 -0.097 0.000 1.123 9 R CA 1.350 57.418 56.100 -0.053 0.000 0.975 9 R CB -0.321 29.952 30.300 -0.046 0.000 0.866 9 R HN 0.427 nan 8.270 nan 0.000 0.446 10 R N 0.681 121.059 120.500 -0.204 0.000 2.092 10 R HA -0.069 4.267 4.340 -0.006 0.000 0.231 10 R C 2.291 178.388 176.300 -0.339 0.000 1.119 10 R CA 1.206 57.085 56.100 -0.368 0.000 0.970 10 R CB -0.088 29.837 30.300 -0.625 0.000 0.864 10 R HN 0.178 nan 8.270 nan 0.000 0.440 11 M N 0.331 119.803 119.600 -0.212 0.000 2.086 11 M HA -0.158 4.318 4.480 -0.006 0.000 0.261 11 M C 1.853 178.293 176.300 0.233 0.000 1.067 11 M CA 1.660 57.005 55.300 0.075 0.000 1.116 11 M CB 0.031 32.649 32.600 0.030 0.000 1.348 11 M HN 0.087 nan 8.290 nan 0.000 0.407 12 V N -0.068 119.949 119.914 0.172 0.000 2.332 12 V HA -0.280 3.836 4.120 -0.006 0.000 0.248 12 V C 2.536 178.754 176.094 0.207 0.000 1.055 12 V CA 2.203 64.642 62.300 0.232 0.000 1.038 12 V CB -1.059 30.816 31.823 0.086 0.000 0.651 12 V HN 0.647 nan 8.190 nan 0.000 0.450 13 S N -0.310 115.440 115.700 0.083 0.000 2.382 13 S HA -0.187 4.279 4.470 -0.006 0.000 0.228 13 S C 2.124 176.766 174.600 0.070 0.000 1.027 13 S CA 1.551 59.782 58.200 0.051 0.000 0.991 13 S CB -0.336 62.853 63.200 -0.017 0.000 0.823 13 S HN 0.629 nan 8.310 nan 0.000 0.469 14 A N 0.352 123.213 122.820 0.068 0.000 1.933 14 A HA 0.024 4.341 4.320 -0.006 0.000 0.218 14 A C 1.823 179.387 177.584 -0.034 0.000 1.175 14 A CA 1.489 53.541 52.037 0.026 0.000 0.628 14 A CB -0.994 18.063 19.000 0.096 0.000 0.814 14 A HN 0.606 nan 8.150 nan 0.000 0.444 15 F N 0.593 120.619 119.950 0.126 0.000 2.234 15 F HA -0.115 4.413 4.527 0.001 0.000 0.299 15 F C 2.214 178.051 175.800 0.063 0.000 1.087 15 F CA 1.324 59.377 58.000 0.089 0.000 1.340 15 F CB -0.320 38.749 39.000 0.116 0.000 1.031 15 F HN 0.219 nan 8.300 nan 0.000 0.500 16 N N -0.658 118.173 118.700 0.219 0.000 2.354 16 N HA -0.075 4.661 4.740 -0.006 0.000 0.179 16 N C 1.846 177.402 175.510 0.077 0.000 1.021 16 N CA 1.785 54.912 53.050 0.127 0.000 0.887 16 N CB -0.437 38.105 38.487 0.091 0.000 0.974 16 N HN 0.371 nan 8.380 nan 0.000 0.437 17 T N -4.671 109.920 114.554 0.061 0.000 2.971 17 T HA 0.318 4.664 4.350 -0.006 0.000 0.252 17 T C 1.366 176.081 174.700 0.026 0.000 1.022 17 T CA 0.601 62.722 62.100 0.035 0.000 0.980 17 T CB 0.641 69.522 68.868 0.023 0.000 1.044 17 T HN 0.167 nan 8.240 nan 0.000 0.501 18 G N 2.127 110.940 108.800 0.021 0.000 2.162 18 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.260 18 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.260 18 G C 0.139 175.031 174.900 -0.014 0.000 0.976 18 G CA 0.147 45.245 45.100 -0.003 0.000 0.655 18 G HN 0.823 nan 8.290 nan 0.000 0.533 19 R N 0.914 121.415 120.500 0.001 0.000 2.288 19 R HA 0.421 4.757 4.340 -0.006 0.000 0.330 19 R C 1.309 177.627 176.300 0.030 0.000 1.069 19 R CA 0.892 57.002 56.100 0.017 0.000 0.941 19 R CB 0.076 30.394 30.300 0.029 0.000 0.998 19 R HN 0.362 nan 8.270 nan 0.000 0.452 20 T N -0.833 113.731 114.554 0.017 0.000 3.111 20 T HA -0.006 4.340 4.350 -0.006 0.000 0.284 20 T C 0.829 175.541 174.700 0.020 0.000 0.983 20 T CA -0.179 61.932 62.100 0.018 0.000 0.900 20 T CB 0.173 69.019 68.868 -0.036 0.000 1.132 20 T HN 0.696 nan 8.240 nan 0.000 0.531 21 D N 2.583 122.999 120.400 0.025 0.000 2.264 21 D HA -0.139 4.498 4.640 -0.006 0.000 0.208 21 D C 0.807 177.119 176.300 0.020 0.000 0.966 21 D CA 1.072 55.081 54.000 0.016 0.000 0.864 21 D CB -0.178 40.631 40.800 0.015 0.000 0.933 21 D HN 0.634 nan 8.370 nan 0.000 0.499 22 D N 0.789 121.221 120.400 0.053 0.000 2.501 22 D HA -0.046 4.590 4.640 -0.006 0.000 0.224 22 D C 1.935 178.260 176.300 0.041 0.000 1.202 22 D CA -0.088 53.953 54.000 0.068 0.000 0.829 22 D CB -0.192 40.678 40.800 0.117 0.000 1.023 22 D HN 0.227 nan 8.370 nan 0.000 0.499 23 V N -0.303 119.570 119.914 -0.068 0.000 2.594 23 V HA -0.237 3.879 4.120 -0.006 0.000 0.253 23 V C 1.617 177.446 176.094 -0.440 0.000 1.069 23 V CA 1.913 63.965 62.300 -0.414 0.000 1.082 23 V CB -0.954 30.727 31.823 -0.237 0.000 0.680 23 V HN 0.119 nan 8.190 nan 0.000 0.469 24 D N 0.724 121.002 120.400 -0.203 0.000 2.350 24 D HA -0.181 4.455 4.640 -0.006 0.000 0.216 24 D C 1.731 177.950 176.300 -0.135 0.000 0.968 24 D CA 1.345 55.245 54.000 -0.166 0.000 0.894 24 D CB -0.492 40.250 40.800 -0.096 0.000 0.909 24 D HN 0.667 nan 8.370 nan 0.000 0.520 25 E N -0.966 119.185 120.200 -0.081 0.000 2.299 25 E HA -0.066 4.280 4.350 -0.006 0.000 0.193 25 E C 0.646 177.285 176.600 0.065 0.000 0.998 25 E CA 0.601 57.011 56.400 0.017 0.000 0.851 25 E CB -0.114 29.643 29.700 0.094 0.000 0.795 25 E HN 0.690 nan 8.360 nan 0.000 0.492 26 Y N -2.291 117.947 120.300 -0.104 0.000 2.666 26 Y HA 0.372 4.917 4.550 -0.007 0.000 0.260 26 Y C 0.109 175.905 175.900 -0.172 0.000 1.089 26 Y CA -0.652 57.372 58.100 -0.126 0.000 1.246 26 Y CB 0.689 39.066 38.460 -0.138 0.000 1.353 26 Y HN -0.238 nan 8.280 nan 0.000 0.558 27 I N 2.952 123.224 120.570 -0.497 0.000 2.378 27 I HA 0.206 4.373 4.170 -0.006 0.000 0.291 27 I C 0.073 176.104 176.117 -0.143 0.000 0.992 27 I CA -0.826 60.225 61.300 -0.414 0.000 1.154 27 I CB 0.640 38.233 38.000 -0.677 0.000 1.315 27 I HN 0.320 nan 8.210 nan 0.000 0.448 28 H N 8.214 127.241 119.070 -0.071 0.000 2.790 28 H HA 0.098 4.650 4.556 -0.006 0.000 0.358 28 H C -1.614 173.721 175.328 0.011 0.000 1.103 28 H CA -0.821 55.217 56.048 -0.017 0.000 1.426 28 H CB 1.704 31.473 29.762 0.010 0.000 1.424 28 H HN 0.272 nan 8.280 nan 0.000 0.599 29 P HA -0.143 nan 4.420 nan 0.000 0.218 29 P C 0.271 177.635 177.300 0.107 0.000 1.146 29 P CA 1.425 64.491 63.100 -0.058 0.000 0.820 29 P CB 0.323 31.929 31.700 -0.156 0.000 0.778 30 D N -3.530 117.029 120.400 0.267 0.000 2.395 30 D HA 0.021 4.657 4.640 -0.006 0.000 0.213 30 D C 0.343 176.750 176.300 0.178 0.000 1.110 30 D CA -0.405 53.727 54.000 0.219 0.000 0.835 30 D CB -0.681 40.240 40.800 0.201 0.000 0.965 30 D HN 0.201 nan 8.370 nan 0.000 0.505 31 Y N 1.930 122.296 120.300 0.110 0.000 2.895 31 Y HA 0.106 4.652 4.550 -0.008 0.000 0.334 31 Y C -0.491 175.451 175.900 0.070 0.000 1.261 31 Y CA 0.068 58.214 58.100 0.076 0.000 1.560 31 Y CB 0.268 38.772 38.460 0.074 0.000 1.253 31 Y HN -0.075 nan 8.280 nan 0.000 0.582 32 L N 7.224 128.103 121.223 -0.574 0.000 2.493 32 L HA 0.420 4.756 4.340 -0.006 0.000 0.265 32 L C -2.005 174.514 176.870 -0.584 0.000 0.954 32 L CA -0.598 53.970 54.840 -0.453 0.000 0.844 32 L CB 1.809 43.753 42.059 -0.192 0.000 1.302 32 L HN 0.781 nan 8.230 nan 0.000 0.405 33 N N 5.970 124.406 118.700 -0.440 0.000 2.476 33 N HA 0.491 5.227 4.740 -0.006 0.000 0.257 33 N C -2.177 173.234 175.510 -0.165 0.000 0.970 33 N CA -2.069 50.810 53.050 -0.285 0.000 0.938 33 N CB 2.318 40.679 38.487 -0.211 0.000 1.144 33 N HN 0.456 nan 8.380 nan 0.000 0.500 34 P HA -0.033 nan 4.420 nan 0.000 0.226 34 P C 0.745 177.994 177.300 -0.086 0.000 1.153 34 P CA 0.579 63.621 63.100 -0.096 0.000 0.777 34 P CB 0.281 31.930 31.700 -0.087 0.000 0.794 35 A N 0.366 123.116 122.820 -0.116 0.000 2.066 35 A HA -0.076 4.241 4.320 -0.006 0.000 0.218 35 A C 2.189 179.726 177.584 -0.079 0.000 1.157 35 A CA 1.879 53.856 52.037 -0.099 0.000 0.670 35 A CB -1.576 17.358 19.000 -0.110 0.000 0.804 35 A HN 0.361 nan 8.150 nan 0.000 0.453 36 T N -2.088 112.431 114.554 -0.058 0.000 3.067 36 T HA 0.082 4.428 4.350 -0.006 0.000 0.261 36 T C 1.679 176.392 174.700 0.023 0.000 1.110 36 T CA 0.865 62.950 62.100 -0.025 0.000 1.113 36 T CB -0.546 68.326 68.868 0.007 0.000 0.917 36 T HN 0.299 nan 8.240 nan 0.000 0.499 37 L N 1.634 122.865 121.223 0.012 0.000 2.127 37 L HA -0.069 4.267 4.340 -0.006 0.000 0.211 37 L C 2.836 179.671 176.870 -0.058 0.000 1.089 37 L CA 1.977 56.832 54.840 0.024 0.000 0.757 37 L CB -0.764 41.323 42.059 0.046 0.000 0.899 37 L HN 0.559 nan 8.230 nan 0.000 0.434 38 E N -0.934 119.191 120.200 -0.126 0.000 2.511 38 E HA -0.178 4.168 4.350 -0.006 0.000 0.196 38 E C 1.339 177.747 176.600 -0.320 0.000 1.066 38 E CA 0.744 57.013 56.400 -0.218 0.000 0.871 38 E CB -0.149 29.384 29.700 -0.278 0.000 0.863 38 E HN 0.579 nan 8.360 nan 0.000 0.520 39 H N -0.525 118.448 119.070 -0.161 0.000 2.592 39 H HA 0.266 4.817 4.556 -0.008 0.000 0.265 39 H C 1.271 176.535 175.328 -0.106 0.000 0.955 39 H CA 0.719 56.672 56.048 -0.158 0.000 1.175 39 H CB 1.335 30.918 29.762 -0.298 0.000 1.433 39 H HN 0.381 nan 8.280 nan 0.000 0.537 40 G N 0.553 109.332 108.800 -0.033 0.000 2.195 40 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.224 40 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.224 40 G C 0.145 174.976 174.900 -0.115 0.000 0.990 40 G CA -0.098 44.942 45.100 -0.099 0.000 0.639 40 G HN 0.235 nan 8.290 nan 0.000 0.514 41 I N 1.860 122.418 120.570 -0.020 0.000 2.421 41 I HA 0.321 4.487 4.170 -0.006 0.000 0.291 41 I C 1.304 177.509 176.117 0.146 0.000 1.089 41 I CA -0.287 61.041 61.300 0.048 0.000 1.354 41 I CB 0.451 38.473 38.000 0.036 0.000 1.413 41 I HN 0.248 nan 8.210 nan 0.000 0.513 42 H N 3.655 122.760 119.070 0.058 0.000 3.451 42 H HA 0.315 4.866 4.556 -0.007 0.000 0.250 42 H C 0.471 175.853 175.328 0.091 0.000 1.398 42 H CA 0.178 56.260 56.048 0.056 0.000 1.896 42 H CB 0.945 30.731 29.762 0.040 0.000 1.575 42 H HN 0.599 nan 8.280 nan 0.000 0.539 43 T N -1.500 113.170 114.554 0.194 0.000 2.907 43 T HA 0.561 4.907 4.350 -0.006 0.000 0.290 43 T C 0.348 175.170 174.700 0.202 0.000 1.066 43 T CA -0.204 61.994 62.100 0.162 0.000 1.012 43 T CB 2.153 71.053 68.868 0.054 0.000 1.184 43 T HN 0.910 nan 8.240 nan 0.000 0.522 44 G N 1.581 110.540 108.800 0.266 0.000 2.741 44 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.222 44 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.222 44 G C -2.175 172.783 174.900 0.097 0.000 1.364 44 G CA -0.266 44.944 45.100 0.183 0.000 0.866 44 G HN 0.710 nan 8.290 nan 0.000 0.555 45 P HA -0.085 nan 4.420 nan 0.000 0.216 45 P C 1.817 179.098 177.300 -0.032 0.000 1.150 45 P CA 2.235 65.274 63.100 -0.102 0.000 0.843 45 P CB -0.032 31.593 31.700 -0.126 0.000 0.787 46 K N -0.064 120.340 120.400 0.006 0.000 2.097 46 K HA -0.104 4.212 4.320 -0.006 0.000 0.206 46 K C 1.962 178.589 176.600 0.044 0.000 1.049 46 K CA 1.550 57.848 56.287 0.019 0.000 0.933 46 K CB -0.837 31.681 32.500 0.029 0.000 0.717 46 K HN -0.046 nan 8.250 nan 0.000 0.442 47 A N 0.409 123.293 122.820 0.107 0.000 1.902 47 A HA -0.120 4.196 4.320 -0.006 0.000 0.217 47 A C 2.070 179.739 177.584 0.141 0.000 1.181 47 A CA 1.379 53.518 52.037 0.169 0.000 0.623 47 A CB -0.873 18.309 19.000 0.304 0.000 0.818 47 A HN 0.536 nan 8.150 nan 0.000 0.443 48 F N 1.056 120.934 119.950 -0.119 0.000 2.134 48 F HA -0.039 4.483 4.527 -0.008 0.000 0.299 48 F C 2.490 178.199 175.800 -0.152 0.000 1.097 48 F CA 1.078 58.918 58.000 -0.267 0.000 1.264 48 F CB -0.457 38.094 39.000 -0.748 0.000 1.001 48 F HN 0.247 nan 8.300 nan 0.000 0.479 49 A N 0.059 122.766 122.820 -0.189 0.000 1.908 49 A HA -0.270 4.046 4.320 -0.006 0.000 0.218 49 A C 2.158 179.630 177.584 -0.185 0.000 1.181 49 A CA 2.009 53.915 52.037 -0.219 0.000 0.627 49 A CB -0.937 18.013 19.000 -0.083 0.000 0.818 49 A HN 0.612 nan 8.150 nan 0.000 0.445 50 Q N -1.294 118.454 119.800 -0.088 0.000 2.124 50 Q HA -0.140 4.196 4.340 -0.006 0.000 0.202 50 Q C 2.086 178.084 176.000 -0.003 0.000 0.977 50 Q CA 1.365 57.154 55.803 -0.023 0.000 0.850 50 Q CB -0.301 28.447 28.738 0.016 0.000 0.901 50 Q HN 0.614 nan 8.270 nan 0.000 0.429 51 L N 0.096 121.289 121.223 -0.049 0.000 2.046 51 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 51 L C 2.078 179.022 176.870 0.122 0.000 1.077 51 L CA 1.422 56.294 54.840 0.054 0.000 0.747 51 L CB -0.532 41.581 42.059 0.090 0.000 0.896 51 L HN -0.026 nan 8.230 nan 0.000 0.432 52 V N 0.399 120.160 119.914 -0.255 0.000 2.282 52 V HA -0.283 3.833 4.120 -0.006 0.000 0.249 52 V C 2.651 178.755 176.094 0.017 0.000 1.057 52 V CA 1.953 64.116 62.300 -0.228 0.000 1.032 52 V CB -1.749 29.717 31.823 -0.595 0.000 0.645 52 V HN 0.657 nan 8.190 nan 0.000 0.447 53 G N -1.564 107.228 108.800 -0.014 0.000 2.446 53 G HA2 -0.348 3.608 3.960 -0.006 0.000 0.217 53 G HA3 -0.348 3.608 3.960 -0.006 0.000 0.217 53 G C 1.368 176.311 174.900 0.072 0.000 1.168 53 G CA 0.925 46.041 45.100 0.028 0.000 0.771 53 G HN 0.660 nan 8.290 nan 0.000 0.551 54 W N 0.933 122.199 121.300 -0.056 0.000 2.358 54 W HA -0.072 4.581 4.660 -0.012 0.000 0.303 54 W C 2.461 178.942 176.519 -0.064 0.000 1.208 54 W CA 1.703 58.992 57.345 -0.092 0.000 1.274 54 W CB -0.315 29.034 29.460 -0.184 0.000 1.138 54 W HN 0.035 nan 8.180 nan 0.000 0.515 55 V N 1.489 121.484 119.914 0.136 0.000 2.287 55 V HA -0.321 3.795 4.120 -0.006 0.000 0.248 55 V C 2.417 178.467 176.094 -0.074 0.000 1.053 55 V CA 2.428 64.740 62.300 0.020 0.000 1.027 55 V CB -0.835 31.236 31.823 0.413 0.000 0.646 55 V HN 0.178 nan 8.190 nan 0.000 0.447 56 R N -0.044 120.464 120.500 0.013 0.000 2.115 56 R HA 0.002 4.338 4.340 -0.006 0.000 0.226 56 R C 2.356 178.605 176.300 -0.085 0.000 1.100 56 R CA 1.213 57.318 56.100 0.009 0.000 0.980 56 R CB -0.483 29.843 30.300 0.044 0.000 0.875 56 R HN 0.527 nan 8.270 nan 0.000 0.445 57 A N 0.217 122.932 122.820 -0.174 0.000 1.969 57 A HA -0.091 4.225 4.320 -0.006 0.000 0.218 57 A C 1.915 179.304 177.584 -0.325 0.000 1.169 57 A CA 1.552 53.466 52.037 -0.205 0.000 0.635 57 A CB -0.298 18.591 19.000 -0.185 0.000 0.810 57 A HN 0.216 nan 8.150 nan 0.000 0.445 58 T N -1.551 112.634 114.554 -0.617 0.000 2.983 58 T HA 0.140 4.486 4.350 -0.006 0.000 0.250 58 T C 0.692 175.070 174.700 -0.537 0.000 1.037 58 T CA 0.858 62.454 62.100 -0.840 0.000 1.142 58 T CB -0.172 67.632 68.868 -1.774 0.000 0.876 58 T HN 0.373 nan 8.240 nan 0.000 0.455 59 F N 2.201 122.095 119.950 -0.093 0.000 2.661 59 F HA 0.443 4.972 4.527 0.003 0.000 0.306 59 F C 0.868 176.694 175.800 0.042 0.000 1.094 59 F CA -0.705 57.344 58.000 0.082 0.000 1.254 59 F CB -0.498 38.584 39.000 0.136 0.000 1.040 59 F HN 0.165 nan 8.300 nan 0.000 0.562 60 S N -0.988 114.785 115.700 0.121 0.000 3.646 60 S HA -0.195 4.272 4.470 -0.006 0.000 0.756 60 S C 0.403 175.038 174.600 0.058 0.000 1.075 60 S CA -0.137 58.103 58.200 0.067 0.000 1.133 60 S CB -0.798 62.449 63.200 0.077 0.000 0.627 60 S HN 0.389 nan 8.310 nan 0.000 0.435 61 E N 0.461 120.682 120.200 0.034 0.000 2.478 61 E HA -0.029 4.317 4.350 -0.006 0.000 0.198 61 E C 1.118 177.737 176.600 0.032 0.000 1.046 61 E CA 1.004 57.422 56.400 0.031 0.000 0.870 61 E CB -0.078 29.632 29.700 0.017 0.000 0.818 61 E HN 0.575 nan 8.360 nan 0.000 0.527 62 E N 0.018 120.236 120.200 0.030 0.000 2.465 62 E HA 0.135 4.482 4.350 -0.006 0.000 0.191 62 E C -0.231 176.381 176.600 0.020 0.000 1.053 62 E CA -0.092 56.319 56.400 0.018 0.000 0.869 62 E CB 0.471 30.175 29.700 0.007 0.000 0.977 62 E HN 0.179 nan 8.360 nan 0.000 0.483 63 A N 1.386 124.234 122.820 0.046 0.000 2.531 63 A HA 0.327 4.643 4.320 -0.006 0.000 0.236 63 A C 0.327 177.940 177.584 0.048 0.000 1.062 63 A CA 0.132 52.196 52.037 0.045 0.000 0.760 63 A CB 0.209 19.273 19.000 0.107 0.000 0.995 63 A HN 0.109 nan 8.150 nan 0.000 0.501 64 R N 1.489 122.016 120.500 0.044 0.000 2.532 64 R HA 0.574 4.910 4.340 -0.006 0.000 0.297 64 R C -1.983 174.379 176.300 0.102 0.000 0.984 64 R CA -0.497 55.636 56.100 0.055 0.000 0.884 64 R CB 1.054 31.344 30.300 -0.016 0.000 1.182 64 R HN 0.551 nan 8.270 nan 0.000 0.442 65 L N 3.742 125.018 121.223 0.089 0.000 2.276 65 L HA 0.486 4.823 4.340 -0.006 0.000 0.286 65 L C -0.671 176.250 176.870 0.084 0.000 1.024 65 L CA 0.034 54.921 54.840 0.078 0.000 0.826 65 L CB 1.314 43.401 42.059 0.047 0.000 1.211 65 L HN 0.707 nan 8.230 nan 0.000 0.422 66 E N 3.192 123.463 120.200 0.120 0.000 2.214 66 E HA 0.210 4.556 4.350 -0.006 0.000 0.274 66 E C -0.867 175.785 176.600 0.086 0.000 0.977 66 E CA -0.571 55.888 56.400 0.099 0.000 0.827 66 E CB 2.042 31.829 29.700 0.144 0.000 1.130 66 E HN 0.481 nan 8.360 nan 0.000 0.394 67 E N 2.130 122.369 120.200 0.066 0.000 2.167 67 E HA 0.139 4.485 4.350 -0.006 0.000 0.284 67 E C 0.136 176.783 176.600 0.079 0.000 1.016 67 E CA -0.297 56.144 56.400 0.069 0.000 0.817 67 E CB 1.012 30.742 29.700 0.051 0.000 1.080 67 E HN 0.228 nan 8.360 nan 0.000 0.397 68 V N 5.357 125.333 119.914 0.104 0.000 2.374 68 V HA 0.062 4.178 4.120 -0.006 0.000 0.241 68 V C 0.752 176.894 176.094 0.081 0.000 1.034 68 V CA 1.162 63.517 62.300 0.092 0.000 1.037 68 V CB -0.394 31.495 31.823 0.109 0.000 0.682 68 V HN 0.791 nan 8.190 nan 0.000 0.463 69 R N -0.536 120.044 120.500 0.134 0.000 2.687 69 R HA 0.579 4.915 4.340 -0.006 0.000 0.265 69 R C -2.073 174.351 176.300 0.206 0.000 1.048 69 R CA -0.775 55.397 56.100 0.120 0.000 0.884 69 R CB 1.391 31.720 30.300 0.048 0.000 1.258 69 R HN 0.154 nan 8.270 nan 0.000 0.469 70 I N 1.443 122.104 120.570 0.151 0.000 2.466 70 I HA 0.364 4.530 4.170 -0.006 0.000 0.289 70 I C -0.359 175.847 176.117 0.148 0.000 1.026 70 I CA -0.765 60.632 61.300 0.161 0.000 1.078 70 I CB 2.313 40.373 38.000 0.100 0.000 1.249 70 I HN 0.555 nan 8.210 nan 0.000 0.429 71 E N 5.811 126.124 120.200 0.188 0.000 2.244 71 E HA 0.530 4.876 4.350 -0.006 0.000 0.266 71 E C -1.140 175.548 176.600 0.147 0.000 0.914 71 E CA -0.853 55.643 56.400 0.161 0.000 0.794 71 E CB 2.630 32.455 29.700 0.207 0.000 1.210 71 E HN 0.627 nan 8.360 nan 0.000 0.414 72 E N 1.493 121.768 120.200 0.124 0.000 2.393 72 E HA 0.630 4.976 4.350 -0.006 0.000 0.273 72 E C -0.947 175.732 176.600 0.133 0.000 0.918 72 E CA -1.094 55.386 56.400 0.133 0.000 0.773 72 E CB 2.595 32.354 29.700 0.099 0.000 1.275 72 E HN 0.268 nan 8.360 nan 0.000 0.451 73 R N 1.293 121.894 120.500 0.169 0.000 2.549 73 R HA 0.411 4.747 4.340 -0.006 0.000 0.291 73 R C 0.198 176.619 176.300 0.201 0.000 1.164 73 R CA 0.559 56.756 56.100 0.162 0.000 0.973 73 R CB 1.176 31.569 30.300 0.154 0.000 1.210 73 R HN 0.996 nan 8.270 nan 0.000 0.422 74 G N 5.238 114.115 108.800 0.130 0.000 2.583 74 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.292 74 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.292 74 G C -1.615 173.313 174.900 0.047 0.000 1.203 74 G CA 0.141 45.302 45.100 0.102 0.000 0.987 74 G HN 0.535 nan 8.290 nan 0.000 0.554 75 P HA 0.185 nan 4.420 nan 0.000 0.255 75 P C -0.212 176.907 177.300 -0.302 0.000 1.248 75 P CA 0.364 63.337 63.100 -0.212 0.000 0.807 75 P CB 0.026 31.508 31.700 -0.364 0.000 1.150 76 W N 0.231 121.546 121.300 0.026 0.000 2.438 76 W HA 0.414 5.071 4.660 -0.004 0.000 0.324 76 W C -0.256 176.289 176.519 0.043 0.000 1.119 76 W CA -0.598 56.768 57.345 0.035 0.000 1.221 76 W CB 1.496 30.984 29.460 0.047 0.000 1.253 76 W HN -0.381 nan 8.180 nan 0.000 0.555 77 V N 3.077 123.169 119.914 0.298 0.000 2.656 77 V HA 0.413 4.529 4.120 -0.006 0.000 0.307 77 V C -0.441 175.780 176.094 0.211 0.000 1.051 77 V CA -1.593 60.827 62.300 0.200 0.000 0.893 77 V CB 1.742 33.634 31.823 0.114 0.000 0.999 77 V HN 0.406 nan 8.190 nan 0.000 0.426 78 K N 2.592 123.100 120.400 0.180 0.000 2.358 78 K HA 0.797 5.113 4.320 -0.006 0.000 0.260 78 K C -0.658 175.999 176.600 0.096 0.000 0.956 78 K CA -0.433 55.932 56.287 0.130 0.000 0.834 78 K CB 1.763 34.350 32.500 0.145 0.000 1.102 78 K HN 0.887 nan 8.250 nan 0.000 0.431 79 A N 4.235 127.075 122.820 0.033 0.000 2.287 79 A HA 0.418 4.734 4.320 -0.006 0.000 0.317 79 A C -1.484 176.066 177.584 -0.057 0.000 1.220 79 A CA -0.523 51.543 52.037 0.049 0.000 0.835 79 A CB 0.230 19.250 19.000 0.032 0.000 1.180 79 A HN 0.700 nan 8.150 nan 0.000 0.500 80 Y N 3.037 123.402 120.300 0.109 0.000 2.404 80 Y HA 0.524 5.062 4.550 -0.019 0.000 0.344 80 Y C 0.179 176.122 175.900 0.073 0.000 0.970 80 Y CA 0.048 58.207 58.100 0.098 0.000 1.180 80 Y CB 0.780 39.283 38.460 0.072 0.000 1.138 80 Y HN 0.523 nan 8.280 nan 0.000 0.510 81 L N 2.947 124.265 121.223 0.158 0.000 2.257 81 L HA 0.852 5.188 4.340 -0.006 0.000 0.257 81 L C -0.994 175.924 176.870 0.079 0.000 1.033 81 L CA -1.535 53.364 54.840 0.099 0.000 0.835 81 L CB 2.041 44.121 42.059 0.034 0.000 1.398 81 L HN 0.099 nan 8.230 nan 0.000 0.429 82 V N 1.736 121.684 119.914 0.058 0.000 2.577 82 V HA 0.361 4.477 4.120 -0.006 0.000 0.303 82 V C -0.737 175.330 176.094 -0.046 0.000 1.042 82 V CA -0.479 61.805 62.300 -0.025 0.000 0.872 82 V CB 2.175 33.978 31.823 -0.033 0.000 0.998 82 V HN 0.414 nan 8.190 nan 0.000 0.423 83 L N 5.676 126.805 121.223 -0.156 0.000 2.292 83 L HA 0.584 4.920 4.340 -0.006 0.000 0.284 83 L C -1.169 175.458 176.870 -0.406 0.000 1.065 83 L CA 0.155 54.890 54.840 -0.174 0.000 0.806 83 L CB 0.669 42.626 42.059 -0.170 0.000 1.175 83 L HN 0.569 nan 8.230 nan 0.000 0.431 84 Y N 4.327 124.446 120.300 -0.303 0.000 2.328 84 Y HA 0.755 5.310 4.550 0.009 0.000 0.336 84 Y C 0.687 176.268 175.900 -0.532 0.000 0.960 84 Y CA -0.213 57.639 58.100 -0.413 0.000 1.134 84 Y CB 1.922 40.245 38.460 -0.229 0.000 1.166 84 Y HN 0.769 nan 8.280 nan 0.000 0.464 85 G N 2.282 110.574 108.800 -0.847 0.000 2.749 85 G HA2 0.704 4.660 3.960 -0.006 0.000 0.300 85 G HA3 0.704 4.660 3.960 -0.006 0.000 0.300 85 G C -2.039 172.631 174.900 -0.384 0.000 1.352 85 G CA -1.157 43.586 45.100 -0.595 0.000 0.789 85 G HN 0.470 nan 8.290 nan 0.000 0.509 86 R N -0.544 120.025 120.500 0.117 0.000 2.564 86 R HA 0.320 4.656 4.340 -0.006 0.000 0.284 86 R C -1.197 175.407 176.300 0.507 0.000 1.031 86 R CA -0.706 55.571 56.100 0.295 0.000 0.904 86 R CB 1.414 31.802 30.300 0.147 0.000 1.199 86 R HN 0.757 nan 8.270 nan 0.000 0.443 87 H N 4.989 124.303 119.070 0.406 0.000 3.205 87 H HA 0.137 4.692 4.556 -0.002 0.000 0.262 87 H C 0.658 176.067 175.328 0.133 0.000 1.333 87 H CA -0.120 56.106 56.048 0.296 0.000 1.499 87 H CB 0.655 30.540 29.762 0.204 0.000 1.609 87 H HN 0.446 nan 8.280 nan 0.000 0.498 88 V N 1.825 121.780 119.914 0.070 0.000 3.605 88 V HA 0.480 4.596 4.120 -0.006 0.000 0.284 88 V C 0.800 176.820 176.094 -0.123 0.000 1.386 88 V CA 0.396 62.660 62.300 -0.061 0.000 1.053 88 V CB 0.633 32.456 31.823 -0.000 0.000 0.857 88 V HN 0.583 nan 8.190 nan 0.000 0.436 89 G N 0.132 108.851 108.800 -0.134 0.000 2.498 89 G HA2 0.549 4.505 3.960 -0.006 0.000 0.312 89 G HA3 0.549 4.505 3.960 -0.006 0.000 0.312 89 G C -0.832 174.038 174.900 -0.051 0.000 1.230 89 G CA -1.197 43.822 45.100 -0.135 0.000 0.968 89 G HN 0.340 nan 8.290 nan 0.000 0.481 90 R N -0.104 120.401 120.500 0.008 0.000 2.585 90 R HA 0.216 4.552 4.340 -0.006 0.000 0.275 90 R C -1.122 175.295 176.300 0.195 0.000 1.018 90 R CA -0.099 56.075 56.100 0.124 0.000 1.072 90 R CB 0.277 30.647 30.300 0.117 0.000 0.953 90 R HN 0.318 nan 8.270 nan 0.000 0.419 91 L N 5.960 127.347 121.223 0.273 0.000 2.441 91 L HA 0.162 4.498 4.340 -0.006 0.000 0.270 91 L C -0.247 176.754 176.870 0.219 0.000 0.973 91 L CA -0.444 54.536 54.840 0.233 0.000 0.842 91 L CB 1.892 44.003 42.059 0.087 0.000 1.239 91 L HN 0.626 nan 8.230 nan 0.000 0.406 92 V N 3.240 123.284 119.914 0.217 0.000 5.257 92 V HA -0.109 4.007 4.120 -0.006 0.000 0.265 92 V C 1.152 177.463 176.094 0.362 0.000 0.646 92 V CA 1.295 63.683 62.300 0.146 0.000 0.650 92 V CB -2.536 29.223 31.823 -0.107 0.000 0.424 92 V HN 2.352 nan 8.190 nan 0.000 0.862 93 G N -0.175 108.825 108.800 0.334 0.000 2.179 93 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.260 93 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.260 93 G C -0.016 175.028 174.900 0.241 0.000 0.977 93 G CA 0.358 45.640 45.100 0.304 0.000 0.641 93 G HN 1.287 nan 8.290 nan 0.000 0.533 94 M N 1.448 121.195 119.600 0.244 0.000 2.080 94 M HA 0.355 4.831 4.480 -0.006 0.000 0.350 94 M C -2.411 174.024 176.300 0.224 0.000 1.173 94 M CA -1.820 53.621 55.300 0.235 0.000 1.052 94 M CB 1.269 34.009 32.600 0.234 0.000 1.577 94 M HN -0.133 nan 8.290 nan 0.000 0.455 95 P HA 0.110 nan 4.420 nan 0.000 0.269 95 P C -2.487 174.795 177.300 -0.030 0.000 1.217 95 P CA -0.777 62.364 63.100 0.068 0.000 0.783 95 P CB -0.460 31.272 31.700 0.054 0.000 0.898 96 P HA -0.006 nan 4.420 nan 0.000 0.267 96 P C 0.876 177.968 177.300 -0.348 0.000 1.209 96 P CA 0.430 63.127 63.100 -0.671 0.000 0.763 96 P CB -0.106 31.346 31.700 -0.413 0.000 0.816 97 T N -1.434 112.959 114.554 -0.268 0.000 3.067 97 T HA -0.052 4.294 4.350 -0.006 0.000 0.261 97 T C 0.785 175.506 174.700 0.034 0.000 1.110 97 T CA 0.459 62.582 62.100 0.038 0.000 1.113 97 T CB -0.633 68.369 68.868 0.223 0.000 0.917 97 T HN 0.381 nan 8.240 nan 0.000 0.499 98 D N 0.867 121.267 120.400 -0.000 0.000 3.059 98 D HA -0.150 4.486 4.640 -0.006 0.000 0.220 98 D C -0.189 176.179 176.300 0.114 0.000 1.169 98 D CA 0.546 54.575 54.000 0.049 0.000 0.902 98 D CB -1.150 39.666 40.800 0.026 0.000 1.116 98 D HN 0.596 nan 8.370 nan 0.000 0.417 99 R N 0.560 121.165 120.500 0.175 0.000 2.357 99 R HA 0.372 4.708 4.340 -0.006 0.000 0.296 99 R C 0.841 177.300 176.300 0.265 0.000 1.052 99 R CA -0.547 55.667 56.100 0.190 0.000 0.988 99 R CB 0.987 31.397 30.300 0.182 0.000 1.025 99 R HN -0.027 nan 8.270 nan 0.000 0.469 100 R N 2.721 123.335 120.500 0.191 0.000 2.582 100 R HA 0.263 4.599 4.340 -0.006 0.000 0.271 100 R C -0.270 176.173 176.300 0.239 0.000 1.078 100 R CA 0.176 56.373 56.100 0.162 0.000 1.127 100 R CB 0.519 30.864 30.300 0.074 0.000 1.038 100 R HN 0.546 nan 8.270 nan 0.000 0.500 101 F N -2.534 117.420 119.950 0.007 0.000 2.686 101 F HA 0.562 5.078 4.527 -0.017 0.000 0.311 101 F C -0.996 174.729 175.800 -0.126 0.000 1.128 101 F CA -0.998 56.967 58.000 -0.057 0.000 0.946 101 F CB 1.779 40.727 39.000 -0.086 0.000 1.336 101 F HN 0.329 nan 8.300 nan 0.000 0.457 102 S N 0.052 115.678 115.700 -0.123 0.000 2.540 102 S HA 0.875 5.341 4.470 -0.006 0.000 0.275 102 S C -0.921 173.572 174.600 -0.178 0.000 1.123 102 S CA -0.017 57.940 58.200 -0.404 0.000 0.907 102 S CB 1.622 64.461 63.200 -0.602 0.000 1.081 102 S HN 1.638 nan 8.310 nan 0.000 0.476 103 G N 2.397 111.069 108.800 -0.213 0.000 2.759 103 G HA2 0.493 4.449 3.960 -0.006 0.000 0.297 103 G HA3 0.493 4.449 3.960 -0.006 0.000 0.297 103 G C -1.545 173.276 174.900 -0.132 0.000 1.434 103 G CA -0.679 44.349 45.100 -0.119 0.000 0.980 103 G HN 0.671 nan 8.290 nan 0.000 0.531 104 E N 0.324 120.474 120.200 -0.083 0.000 2.418 104 E HA 0.284 4.630 4.350 -0.006 0.000 0.261 104 E C -0.097 176.492 176.600 -0.019 0.000 1.070 104 E CA 0.473 56.856 56.400 -0.028 0.000 0.931 104 E CB 0.588 30.299 29.700 0.018 0.000 0.954 104 E HN 0.512 nan 8.360 nan 0.000 0.439 105 Q N 0.342 120.161 119.800 0.031 0.000 2.379 105 Q HA 0.559 4.895 4.340 -0.006 0.000 0.278 105 Q C -1.446 174.625 176.000 0.119 0.000 1.068 105 Q CA -0.845 54.989 55.803 0.051 0.000 0.816 105 Q CB 2.315 31.094 28.738 0.068 0.000 1.387 105 Q HN 0.202 nan 8.270 nan 0.000 0.413 106 V N 1.507 121.493 119.914 0.119 0.000 2.540 106 V HA 0.407 4.523 4.120 -0.006 0.000 0.302 106 V C -0.696 175.484 176.094 0.143 0.000 1.035 106 V CA -0.648 61.703 62.300 0.085 0.000 0.873 106 V CB 1.570 33.409 31.823 0.027 0.000 0.992 106 V HN 0.693 nan 8.190 nan 0.000 0.428 107 H N 4.216 123.280 119.070 -0.011 0.000 2.524 107 H HA 0.602 5.153 4.556 -0.009 0.000 0.353 107 H C -1.237 174.108 175.328 0.027 0.000 1.136 107 H CA -0.770 55.283 56.048 0.010 0.000 1.193 107 H CB 2.845 32.675 29.762 0.112 0.000 1.558 107 H HN 0.400 nan 8.280 nan 0.000 0.515 108 L N 3.568 124.842 121.223 0.086 0.000 2.376 108 L HA 0.413 4.749 4.340 -0.006 0.000 0.275 108 L C -1.461 175.566 176.870 0.261 0.000 0.987 108 L CA -0.482 54.458 54.840 0.167 0.000 0.828 108 L CB 1.338 43.462 42.059 0.109 0.000 1.249 108 L HN 0.532 nan 8.230 nan 0.000 0.409 109 M N 4.681 124.470 119.600 0.316 0.000 2.457 109 M HA 0.561 5.037 4.480 -0.006 0.000 0.300 109 M C -0.655 175.746 176.300 0.168 0.000 1.141 109 M CA -0.324 55.110 55.300 0.224 0.000 0.901 109 M CB 2.254 34.894 32.600 0.066 0.000 1.687 109 M HN 0.439 nan 8.290 nan 0.000 0.449 110 R N 2.525 122.949 120.500 -0.127 0.000 2.294 110 R HA 0.634 4.970 4.340 -0.006 0.000 0.319 110 R C -1.229 174.865 176.300 -0.343 0.000 0.984 110 R CA -0.535 55.191 56.100 -0.624 0.000 0.861 110 R CB 0.767 30.404 30.300 -1.105 0.000 1.104 110 R HN 0.637 nan 8.270 nan 0.000 0.451 111 I N 5.452 125.840 120.570 -0.303 0.000 2.342 111 I HA 0.251 4.417 4.170 -0.006 0.000 0.291 111 I C -0.228 175.771 176.117 -0.197 0.000 1.010 111 I CA -0.620 60.575 61.300 -0.175 0.000 1.308 111 I CB 1.439 39.375 38.000 -0.107 0.000 1.400 111 I HN 0.326 nan 8.210 nan 0.000 0.488 112 V N 5.485 125.314 119.914 -0.142 0.000 2.443 112 V HA 0.286 4.402 4.120 -0.006 0.000 0.293 112 V C -0.200 175.914 176.094 0.033 0.000 1.021 112 V CA -0.735 61.484 62.300 -0.135 0.000 0.848 112 V CB 1.495 33.122 31.823 -0.327 0.000 0.998 112 V HN 0.764 nan 8.190 nan 0.000 0.424 113 D N 4.499 124.909 120.400 0.017 0.000 2.686 113 D HA -0.205 4.431 4.640 -0.006 0.000 0.235 113 D C 1.316 177.643 176.300 0.045 0.000 1.160 113 D CA 1.753 55.778 54.000 0.042 0.000 0.645 113 D CB -0.793 40.055 40.800 0.079 0.000 1.039 113 D HN 1.443 nan 8.370 nan 0.000 0.423 114 G N -0.653 108.160 108.800 0.021 0.000 2.176 114 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.253 114 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.253 114 G C 0.269 175.189 174.900 0.033 0.000 0.979 114 G CA 0.756 45.866 45.100 0.017 0.000 0.641 114 G HN 0.510 nan 8.290 nan 0.000 0.530 115 K N -0.513 119.922 120.400 0.059 0.000 2.477 115 K HA 0.648 4.964 4.320 -0.006 0.000 0.255 115 K C -0.179 176.456 176.600 0.057 0.000 0.952 115 K CA -1.162 55.166 56.287 0.067 0.000 0.826 115 K CB 2.101 34.644 32.500 0.071 0.000 1.331 115 K HN 0.107 nan 8.250 nan 0.000 0.437 116 I N 2.584 123.173 120.570 0.032 0.000 2.436 116 I HA 0.091 4.257 4.170 -0.006 0.000 0.289 116 I C 1.489 177.695 176.117 0.149 0.000 1.083 116 I CA 0.271 61.594 61.300 0.038 0.000 1.372 116 I CB 0.485 38.483 38.000 -0.004 0.000 1.408 116 I HN 0.608 nan 8.210 nan 0.000 0.516 117 R N 3.354 123.866 120.500 0.020 0.000 2.194 117 R HA 0.125 4.461 4.340 -0.006 0.000 0.194 117 R C -0.379 175.871 176.300 -0.083 0.000 0.985 117 R CA 0.274 56.350 56.100 -0.040 0.000 1.104 117 R CB 0.642 30.724 30.300 -0.363 0.000 1.092 117 R HN 0.571 nan 8.270 nan 0.000 0.555 118 D N 0.114 120.458 120.400 -0.093 0.000 2.278 118 D HA 0.214 4.850 4.640 -0.006 0.000 0.245 118 D C -1.257 175.084 176.300 0.069 0.000 1.052 118 D CA -0.030 53.938 54.000 -0.052 0.000 0.834 118 D CB 1.620 42.423 40.800 0.005 0.000 1.194 118 D HN 0.274 nan 8.370 nan 0.000 0.481 119 H N 1.268 120.262 119.070 -0.127 0.000 2.934 119 H HA 0.424 4.975 4.556 -0.008 0.000 0.340 119 H C -1.109 174.139 175.328 -0.133 0.000 1.008 119 H CA -0.743 55.280 56.048 -0.040 0.000 1.317 119 H CB 1.529 31.329 29.762 0.065 0.000 1.670 119 H HN 0.218 nan 8.280 nan 0.000 0.516 120 R N 3.917 124.358 120.500 -0.099 0.000 2.670 120 R HA 0.218 4.554 4.340 -0.006 0.000 0.289 120 R C -1.399 174.446 176.300 -0.758 0.000 0.965 120 R CA -0.680 55.099 56.100 -0.536 0.000 0.899 120 R CB 1.459 31.375 30.300 -0.641 0.000 1.173 120 R HN 0.794 nan 8.270 nan 0.000 0.456 121 D N 2.468 122.312 120.400 -0.926 0.000 2.575 121 D HA 0.237 4.873 4.640 -0.006 0.000 0.236 121 D C -0.916 174.894 176.300 -0.817 0.000 1.075 121 D CA -0.565 52.853 54.000 -0.971 0.000 0.860 121 D CB 1.468 41.639 40.800 -1.048 0.000 1.475 121 D HN 0.452 nan 8.370 nan 0.000 0.474 122 W N 1.795 122.904 121.300 -0.317 0.000 2.485 122 W HA 0.287 4.945 4.660 -0.004 0.000 0.297 122 W C -2.642 173.671 176.519 -0.344 0.000 0.999 122 W CA -1.671 55.538 57.345 -0.228 0.000 1.512 122 W CB 1.140 30.526 29.460 -0.124 0.000 1.322 122 W HN 0.169 nan 8.180 nan 0.000 0.419 123 P HA -0.036 nan 4.420 nan 0.000 0.272 123 P C 0.182 177.189 177.300 -0.489 0.000 1.240 123 P CA 0.085 62.840 63.100 -0.575 0.000 0.791 123 P CB 1.094 32.217 31.700 -0.962 0.000 0.978 124 D N 0.843 121.072 120.400 -0.286 0.000 2.551 124 D HA 0.084 4.720 4.640 -0.006 0.000 0.223 124 D C 0.532 176.757 176.300 -0.126 0.000 1.144 124 D CA -0.039 53.876 54.000 -0.142 0.000 1.025 124 D CB -0.991 39.763 40.800 -0.077 0.000 1.085 124 D HN 0.152 nan 8.370 nan 0.000 0.506 125 F N 0.728 120.651 119.950 -0.045 0.000 2.134 125 F HA -0.193 4.325 4.527 -0.016 0.000 0.299 125 F C 2.454 178.197 175.800 -0.096 0.000 1.097 125 F CA 0.987 58.940 58.000 -0.077 0.000 1.264 125 F CB -0.180 38.785 39.000 -0.059 0.000 1.001 125 F HN 0.291 nan 8.300 nan 0.000 0.479 126 Q N -0.024 119.859 119.800 0.138 0.000 2.084 126 Q HA -0.110 4.226 4.340 -0.006 0.000 0.202 126 Q C 2.648 178.646 176.000 -0.004 0.000 0.978 126 Q CA 1.338 57.164 55.803 0.038 0.000 0.844 126 Q CB -0.730 28.024 28.738 0.026 0.000 0.898 126 Q HN 0.526 nan 8.270 nan 0.000 0.426 127 G N 0.014 108.809 108.800 -0.008 0.000 2.408 127 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.217 127 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.217 127 G C 1.367 176.241 174.900 -0.043 0.000 1.150 127 G CA 1.216 46.303 45.100 -0.021 0.000 0.776 127 G HN 0.245 nan 8.290 nan 0.000 0.542 128 T N 1.515 116.015 114.554 -0.089 0.000 2.652 128 T HA -0.072 4.274 4.350 -0.006 0.000 0.267 128 T C 2.425 177.009 174.700 -0.194 0.000 1.039 128 T CA 1.022 62.989 62.100 -0.221 0.000 1.153 128 T CB -0.263 68.346 68.868 -0.430 0.000 0.863 128 T HN 0.146 nan 8.240 nan 0.000 0.428 129 L N 0.361 121.505 121.223 -0.130 0.000 2.042 129 L HA -0.132 4.204 4.340 -0.006 0.000 0.210 129 L C 2.938 179.763 176.870 -0.074 0.000 1.076 129 L CA 1.451 56.224 54.840 -0.112 0.000 0.749 129 L CB -0.512 41.489 42.059 -0.097 0.000 0.893 129 L HN 0.189 nan 8.230 nan 0.000 0.432 130 R N -0.195 120.275 120.500 -0.050 0.000 2.083 130 R HA -0.219 4.117 4.340 -0.006 0.000 0.237 130 R C 2.268 178.566 176.300 -0.003 0.000 1.137 130 R CA 1.669 57.756 56.100 -0.023 0.000 0.951 130 R CB -0.394 29.898 30.300 -0.013 0.000 0.851 130 R HN 0.502 nan 8.270 nan 0.000 0.434 131 Q N 0.299 120.099 119.800 -0.001 0.000 2.291 131 Q HA -0.047 4.289 4.340 -0.006 0.000 0.205 131 Q C 1.724 177.757 176.000 0.054 0.000 0.970 131 Q CA 0.780 56.607 55.803 0.041 0.000 0.876 131 Q CB 0.109 28.897 28.738 0.083 0.000 0.935 131 Q HN 0.378 nan 8.270 nan 0.000 0.455 132 L N -0.581 120.650 121.223 0.013 0.000 2.627 132 L HA 0.147 4.483 4.340 -0.006 0.000 0.233 132 L C 0.891 177.798 176.870 0.061 0.000 1.144 132 L CA 0.284 55.151 54.840 0.045 0.000 0.892 132 L CB -0.179 41.867 42.059 -0.023 0.000 1.039 132 L HN 0.354 nan 8.230 nan 0.000 0.442 133 G N 0.389 109.215 108.800 0.044 0.000 2.160 133 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.244 133 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.244 133 G C -0.039 174.890 174.900 0.047 0.000 1.022 133 G CA -0.040 45.093 45.100 0.055 0.000 0.741 133 G HN 0.550 nan 8.290 nan 0.000 0.508 134 D N -1.002 119.395 120.400 -0.005 0.000 2.812 134 D HA -0.131 4.505 4.640 -0.006 0.000 0.237 134 D C -1.226 175.015 176.300 -0.097 0.000 1.162 134 D CA 1.326 55.282 54.000 -0.074 0.000 0.740 134 D CB -0.964 39.804 40.800 -0.053 0.000 1.000 134 D HN 0.615 nan 8.370 nan 0.000 0.416 135 P HA 0.276 nan 4.420 nan 0.000 0.272 135 P C -0.143 177.099 177.300 -0.097 0.000 1.240 135 P CA -0.061 63.068 63.100 0.049 0.000 0.791 135 P CB 0.605 32.369 31.700 0.107 0.000 0.978 136 W N 0.032 121.380 121.300 0.081 0.000 2.781 136 W HA 0.420 5.082 4.660 0.004 0.000 0.345 136 W C -1.973 174.606 176.519 0.100 0.000 1.085 136 W CA -1.758 55.637 57.345 0.083 0.000 1.198 136 W CB 0.286 29.781 29.460 0.057 0.000 1.423 136 W HN 0.258 nan 8.180 nan 0.000 0.532 137 P HA 0.070 nan 4.420 nan 0.000 0.272 137 P C -0.313 177.112 177.300 0.208 0.000 1.223 137 P CA -0.135 63.123 63.100 0.264 0.000 0.784 137 P CB 0.769 32.615 31.700 0.244 0.000 0.923 138 D N -0.129 120.354 120.400 0.139 0.000 2.478 138 D HA 0.050 4.686 4.640 -0.006 0.000 0.269 138 D C 0.552 176.872 176.300 0.033 0.000 1.232 138 D CA -0.206 53.842 54.000 0.080 0.000 1.059 138 D CB -0.232 40.608 40.800 0.068 0.000 1.104 138 D HN 0.138 nan 8.370 nan 0.000 0.566 139 D N -0.912 119.492 120.400 0.006 0.000 2.182 139 D HA -0.187 4.449 4.640 -0.006 0.000 0.201 139 D C 1.538 177.818 176.300 -0.033 0.000 0.986 139 D CA 1.146 55.134 54.000 -0.021 0.000 0.847 139 D CB -0.120 40.668 40.800 -0.020 0.000 0.942 139 D HN 0.727 nan 8.370 nan 0.000 0.467 140 E N 0.396 120.589 120.200 -0.012 0.000 2.106 140 E HA -0.045 4.301 4.350 -0.006 0.000 0.192 140 E C 1.212 177.788 176.600 -0.040 0.000 0.984 140 E CA 0.923 57.315 56.400 -0.014 0.000 0.806 140 E CB 0.046 29.755 29.700 0.016 0.000 0.750 140 E HN 0.195 nan 8.360 nan 0.000 0.458 141 G N 0.060 108.842 108.800 -0.030 0.000 2.601 141 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.261 141 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.261 141 G C 0.061 174.984 174.900 0.039 0.000 1.289 141 G CA 0.405 45.450 45.100 -0.091 0.000 0.920 141 G HN 0.543 nan 8.290 nan 0.000 0.571 142 W N -0.330 120.981 121.300 0.017 0.000 2.998 142 W HA 0.648 5.307 4.660 -0.003 0.000 0.336 142 W C 0.885 177.391 176.519 -0.023 0.000 1.112 142 W CA 0.128 57.473 57.345 0.001 0.000 1.682 142 W CB 0.091 29.544 29.460 -0.012 0.000 1.065 142 W HN 0.717 nan 8.180 nan 0.000 0.570 143 R N 0.000 120.497 120.500 -0.006 0.000 2.786 143 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 143 R CA 0.000 56.125 56.100 0.041 0.000 0.921 143 R CB 0.000 30.318 30.300 0.030 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535