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 3cdk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEARKRMVK RAVQEIKDGM NVNLGIGMPT LVANEIPDGV HVMLQSENGL DATA SEQUENCE LGIGPYPLEG TEDADLINAG KETITEVTGA SYFDSAESFA MIRGGHIDLA DATA SEQUENCE ILGGMEVSEQ GDLANWMIPG KXVKGMGGAM DLVNGAKRIV VIMEHVNKHG DATA SEQUENCE ESKVKKTCSL PLTGQKVVHR LITDLAVFDF VNGRMTLTEL QDGVTIEEVY DATA SEQUENCE EKTEADFAVS QSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 0.612 121.020 120.400 0.014 0.000 2.308 2 K HA 0.065 4.384 4.320 -0.001 0.000 0.197 2 K C 1.374 177.981 176.600 0.011 0.000 1.049 2 K CA 0.836 57.131 56.287 0.013 0.000 0.991 2 K CB 0.607 33.114 32.500 0.011 0.000 0.836 2 K HN 0.161 nan 8.250 nan 0.000 0.500 3 E N 0.741 120.947 120.200 0.009 0.000 2.076 3 E HA -0.045 4.304 4.350 -0.001 0.000 0.190 3 E C 1.792 178.398 176.600 0.010 0.000 0.979 3 E CA 0.926 57.330 56.400 0.007 0.000 0.807 3 E CB -0.082 29.620 29.700 0.003 0.000 0.761 3 E HN 0.251 nan 8.360 nan 0.000 0.454 4 A N 1.304 124.133 122.820 0.015 0.000 1.881 4 A HA -0.344 3.975 4.320 -0.001 0.000 0.219 4 A C 2.158 179.758 177.584 0.026 0.000 1.215 4 A CA 2.295 54.346 52.037 0.023 0.000 0.648 4 A CB -0.639 18.379 19.000 0.031 0.000 0.832 4 A HN 0.121 nan 8.150 nan 0.000 0.455 5 R N -0.531 119.984 120.500 0.025 0.000 2.081 5 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 5 R C 2.416 178.727 176.300 0.019 0.000 1.131 5 R CA 1.784 57.900 56.100 0.025 0.000 0.960 5 R CB -0.175 30.140 30.300 0.024 0.000 0.856 5 R HN 0.581 nan 8.270 nan 0.000 0.436 6 K N 0.708 121.117 120.400 0.014 0.000 2.155 6 K HA -0.124 4.195 4.320 -0.001 0.000 0.203 6 K C 1.751 178.355 176.600 0.006 0.000 1.052 6 K CA 1.286 57.578 56.287 0.008 0.000 0.948 6 K CB -0.032 32.471 32.500 0.005 0.000 0.728 6 K HN 0.157 nan 8.250 nan 0.000 0.448 7 R N 0.147 120.652 120.500 0.007 0.000 2.062 7 R HA 0.014 4.353 4.340 -0.001 0.000 0.231 7 R C 2.650 178.955 176.300 0.009 0.000 1.136 7 R CA 1.888 57.990 56.100 0.004 0.000 0.948 7 R CB -0.281 30.021 30.300 0.003 0.000 0.845 7 R HN 0.232 nan 8.270 nan 0.000 0.430 8 M N 0.097 119.708 119.600 0.019 0.000 2.080 8 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 8 M C 2.382 178.697 176.300 0.023 0.000 1.068 8 M CA 1.583 56.900 55.300 0.028 0.000 1.109 8 M CB -0.313 32.311 32.600 0.040 0.000 1.342 8 M HN 0.022 nan 8.290 nan 0.000 0.405 9 V N 0.207 120.133 119.914 0.020 0.000 2.295 9 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 9 V C 2.505 178.604 176.094 0.008 0.000 1.049 9 V CA 1.538 63.847 62.300 0.015 0.000 1.024 9 V CB -0.686 31.144 31.823 0.013 0.000 0.648 9 V HN 0.366 nan 8.190 nan 0.000 0.447 10 K N 0.231 120.633 120.400 0.003 0.000 2.097 10 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 10 K C 2.267 178.865 176.600 -0.003 0.000 1.049 10 K CA 1.371 57.656 56.287 -0.003 0.000 0.933 10 K CB -0.374 32.122 32.500 -0.006 0.000 0.717 10 K HN 0.270 nan 8.250 nan 0.000 0.442 11 R N 0.743 121.243 120.500 -0.000 0.000 2.092 11 R HA 0.050 4.389 4.340 -0.001 0.000 0.231 11 R C 1.941 178.244 176.300 0.005 0.000 1.119 11 R CA 1.663 57.763 56.100 -0.001 0.000 0.970 11 R CB -0.793 29.506 30.300 -0.002 0.000 0.864 11 R HN 0.136 nan 8.270 nan 0.000 0.440 12 A N -0.078 122.750 122.820 0.013 0.000 1.877 12 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 12 A C 2.304 179.894 177.584 0.011 0.000 1.186 12 A CA 1.747 53.795 52.037 0.019 0.000 0.620 12 A CB -0.863 18.153 19.000 0.027 0.000 0.822 12 A HN 0.161 nan 8.150 nan 0.000 0.443 13 V N 0.524 120.440 119.914 0.004 0.000 2.313 13 V HA -0.411 3.708 4.120 -0.001 0.000 0.253 13 V C 2.474 178.564 176.094 -0.007 0.000 1.070 13 V CA 2.419 64.717 62.300 -0.004 0.000 1.057 13 V CB -1.144 30.672 31.823 -0.011 0.000 0.653 13 V HN 0.711 nan 8.190 nan 0.000 0.450 14 Q N -0.544 119.252 119.800 -0.007 0.000 2.515 14 Q HA -0.196 4.143 4.340 -0.001 0.000 0.215 14 Q C 1.911 177.908 176.000 -0.005 0.000 0.983 14 Q CA 0.946 56.744 55.803 -0.009 0.000 0.905 14 Q CB -0.165 28.567 28.738 -0.010 0.000 0.961 14 Q HN 0.680 nan 8.270 nan 0.000 0.503 15 E N 0.318 120.519 120.200 0.002 0.000 2.385 15 E HA 0.027 4.376 4.350 -0.001 0.000 0.194 15 E C 0.262 176.863 176.600 0.001 0.000 1.013 15 E CA 0.268 56.671 56.400 0.006 0.000 0.866 15 E CB 0.276 29.988 29.700 0.019 0.000 0.832 15 E HN 0.374 nan 8.360 nan 0.000 0.500 16 I N 3.438 124.007 120.570 -0.003 0.000 2.347 16 I HA -0.017 4.152 4.170 -0.001 0.000 0.294 16 I C 0.307 176.417 176.117 -0.013 0.000 1.090 16 I CA 0.011 61.307 61.300 -0.007 0.000 1.314 16 I CB 0.300 38.295 38.000 -0.009 0.000 1.423 16 I HN -0.368 nan 8.210 nan 0.000 0.503 17 K N 4.625 125.019 120.400 -0.010 0.000 2.110 17 K HA 0.297 4.616 4.320 -0.001 0.000 0.263 17 K C -0.402 176.193 176.600 -0.010 0.000 0.975 17 K CA -1.031 55.248 56.287 -0.013 0.000 0.895 17 K CB 0.895 33.389 32.500 -0.010 0.000 1.060 17 K HN 0.355 nan 8.250 nan 0.000 0.448 18 D N 0.312 120.704 120.400 -0.012 0.000 2.601 18 D HA 0.017 4.656 4.640 -0.001 0.000 0.229 18 D C 1.173 177.483 176.300 0.018 0.000 1.140 18 D CA 2.312 56.313 54.000 0.000 0.000 0.862 18 D CB 0.327 41.130 40.800 0.005 0.000 1.192 18 D HN 0.742 nan 8.370 nan 0.000 0.480 19 G N 2.790 111.612 108.800 0.036 0.000 2.217 19 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.246 19 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.246 19 G C 0.763 175.676 174.900 0.022 0.000 0.990 19 G CA 0.327 45.447 45.100 0.033 0.000 0.627 19 G HN 0.548 nan 8.290 nan 0.000 0.522 20 M N 1.257 120.866 119.600 0.016 0.000 2.252 20 M HA 0.167 4.647 4.480 -0.001 0.000 0.333 20 M C 0.218 176.527 176.300 0.014 0.000 1.111 20 M CA 0.484 55.791 55.300 0.011 0.000 1.140 20 M CB 0.144 32.748 32.600 0.007 0.000 1.538 20 M HN 0.205 nan 8.290 nan 0.000 0.448 21 N N 1.935 120.642 118.700 0.013 0.000 2.421 21 N HA 0.537 5.276 4.740 -0.001 0.000 0.285 21 N C -1.352 174.167 175.510 0.014 0.000 1.027 21 N CA -0.318 52.740 53.050 0.014 0.000 0.918 21 N CB 2.070 40.564 38.487 0.013 0.000 1.152 21 N HN 0.284 nan 8.380 nan 0.000 0.485 22 V N 1.674 121.597 119.914 0.014 0.000 2.841 22 V HA 0.379 4.498 4.120 -0.001 0.000 0.310 22 V C -0.212 175.892 176.094 0.017 0.000 1.090 22 V CA -1.028 61.282 62.300 0.016 0.000 0.930 22 V CB 2.391 34.223 31.823 0.015 0.000 1.014 22 V HN 0.646 nan 8.190 nan 0.000 0.425 23 N N 3.216 121.929 118.700 0.021 0.000 2.407 23 N HA 0.465 5.204 4.740 -0.001 0.000 0.277 23 N C -1.826 173.702 175.510 0.030 0.000 0.995 23 N CA -0.460 52.603 53.050 0.021 0.000 0.903 23 N CB 1.826 40.322 38.487 0.015 0.000 1.218 23 N HN 0.442 nan 8.380 nan 0.000 0.487 24 L N 2.502 123.744 121.223 0.031 0.000 2.282 24 L HA 0.521 4.860 4.340 -0.001 0.000 0.288 24 L C 1.286 178.183 176.870 0.045 0.000 1.033 24 L CA -0.584 54.279 54.840 0.037 0.000 0.807 24 L CB 0.976 43.055 42.059 0.033 0.000 1.209 24 L HN 0.578 nan 8.230 nan 0.000 0.423 25 G N 2.587 111.418 108.800 0.051 0.000 2.562 25 G HA2 0.384 4.343 3.960 -0.001 0.000 0.275 25 G HA3 0.384 4.343 3.960 -0.001 0.000 0.275 25 G C -0.157 174.779 174.900 0.060 0.000 1.196 25 G CA -0.567 44.568 45.100 0.059 0.000 0.908 25 G HN 0.565 nan 8.290 nan 0.000 0.524 26 I N 0.481 121.090 120.570 0.065 0.000 2.872 26 I HA 0.393 4.562 4.170 -0.001 0.000 0.291 26 I C 1.127 177.280 176.117 0.061 0.000 1.216 26 I CA 2.166 63.505 61.300 0.064 0.000 1.424 26 I CB 0.342 38.382 38.000 0.067 0.000 1.351 26 I HN 1.377 nan 8.210 nan 0.000 0.592 27 G N 5.457 114.292 108.800 0.059 0.000 2.466 27 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 27 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 27 G C 0.530 175.462 174.900 0.052 0.000 1.237 27 G CA 0.122 45.255 45.100 0.055 0.000 0.954 27 G HN 0.892 nan 8.290 nan 0.000 0.580 28 M N 1.119 120.748 119.600 0.048 0.000 2.143 28 M HA -0.071 4.409 4.480 -0.001 0.000 0.258 28 M C -0.161 176.164 176.300 0.042 0.000 1.071 28 M CA 3.401 58.727 55.300 0.044 0.000 1.088 28 M CB -0.876 31.750 32.600 0.043 0.000 1.360 28 M HN 0.392 nan 8.290 nan 0.000 0.404 29 P HA -0.084 nan 4.420 nan 0.000 0.222 29 P C 1.209 178.530 177.300 0.036 0.000 1.147 29 P CA 1.854 64.979 63.100 0.040 0.000 0.790 29 P CB -0.550 31.177 31.700 0.045 0.000 0.780 30 T N -3.299 111.281 114.554 0.042 0.000 2.962 30 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 30 T C 1.646 176.361 174.700 0.024 0.000 1.088 30 T CA 0.672 62.797 62.100 0.041 0.000 1.127 30 T CB -0.956 67.951 68.868 0.065 0.000 0.883 30 T HN -0.129 nan 8.240 nan 0.000 0.493 31 L N 1.337 122.574 121.223 0.023 0.000 2.131 31 L HA 0.061 4.400 4.340 -0.001 0.000 0.210 31 L C 2.812 179.680 176.870 -0.004 0.000 1.092 31 L CA 0.693 55.538 54.840 0.008 0.000 0.759 31 L CB -1.169 40.900 42.059 0.016 0.000 0.903 31 L HN 0.208 nan 8.230 nan 0.000 0.435 32 V N -0.140 119.777 119.914 0.004 0.000 2.453 32 V HA -0.331 3.788 4.120 -0.001 0.000 0.252 32 V C 2.732 178.819 176.094 -0.012 0.000 1.068 32 V CA 1.485 63.785 62.300 -0.000 0.000 1.070 32 V CB -1.335 30.493 31.823 0.009 0.000 0.664 32 V HN 0.508 nan 8.190 nan 0.000 0.461 33 A N 0.585 123.395 122.820 -0.017 0.000 1.933 33 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 33 A C 2.097 179.656 177.584 -0.042 0.000 1.175 33 A CA 2.230 54.251 52.037 -0.027 0.000 0.628 33 A CB -0.797 18.185 19.000 -0.031 0.000 0.814 33 A HN 0.605 nan 8.150 nan 0.000 0.444 34 N N -0.009 118.659 118.700 -0.053 0.000 2.244 34 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 34 N C 0.837 176.322 175.510 -0.042 0.000 1.016 34 N CA 1.247 54.261 53.050 -0.059 0.000 0.866 34 N CB -0.081 38.365 38.487 -0.068 0.000 0.980 34 N HN 0.335 nan 8.380 nan 0.000 0.430 35 E N 0.018 120.199 120.200 -0.032 0.000 2.349 35 E HA 0.142 4.491 4.350 -0.001 0.000 0.201 35 E C -0.388 176.195 176.600 -0.029 0.000 1.087 35 E CA -0.202 56.182 56.400 -0.027 0.000 1.128 35 E CB -0.002 29.686 29.700 -0.021 0.000 1.188 35 E HN 0.466 nan 8.360 nan 0.000 0.445 36 I N 3.133 123.683 120.570 -0.033 0.000 2.416 36 I HA 0.095 4.265 4.170 -0.001 0.000 0.288 36 I C -1.980 174.107 176.117 -0.050 0.000 1.051 36 I CA -1.707 59.569 61.300 -0.039 0.000 1.375 36 I CB 0.681 38.659 38.000 -0.037 0.000 1.407 36 I HN -0.158 nan 8.210 nan 0.000 0.516 37 P HA 0.201 nan 4.420 nan 0.000 0.281 37 P C -0.166 177.071 177.300 -0.105 0.000 1.249 37 P CA -0.408 62.653 63.100 -0.066 0.000 0.810 37 P CB 0.866 32.531 31.700 -0.058 0.000 1.008 38 D N 1.536 121.880 120.400 -0.094 0.000 2.182 38 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 38 D C 2.186 178.344 176.300 -0.237 0.000 0.986 38 D CA 1.739 55.666 54.000 -0.122 0.000 0.847 38 D CB -0.700 40.069 40.800 -0.051 0.000 0.942 38 D HN 0.599 nan 8.370 nan 0.000 0.467 39 G N 0.230 108.923 108.800 -0.179 0.000 2.469 39 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 39 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 39 G C 0.703 175.389 174.900 -0.358 0.000 1.136 39 G CA 0.475 45.458 45.100 -0.196 0.000 0.759 39 G HN 0.238 nan 8.290 nan 0.000 0.562 40 V N 1.340 121.052 119.914 -0.338 0.000 2.385 40 V HA 0.312 4.431 4.120 -0.001 0.000 0.269 40 V C -0.712 175.165 176.094 -0.361 0.000 1.043 40 V CA -0.612 61.525 62.300 -0.273 0.000 0.906 40 V CB 0.637 32.383 31.823 -0.129 0.000 0.995 40 V HN 0.365 nan 8.190 nan 0.000 0.467 41 H N 2.870 121.935 119.070 -0.008 0.000 2.511 41 H HA 0.758 5.313 4.556 -0.002 0.000 0.328 41 H C -0.339 174.984 175.328 -0.009 0.000 1.044 41 H CA -0.436 55.607 56.048 -0.009 0.000 1.212 41 H CB 1.998 31.755 29.762 -0.009 0.000 1.428 41 H HN 0.484 nan 8.280 nan 0.000 0.483 42 V N 3.855 123.832 119.914 0.106 0.000 3.181 42 V HA 0.461 4.580 4.120 -0.001 0.000 0.308 42 V C -1.385 174.733 176.094 0.041 0.000 1.214 42 V CA -0.844 61.487 62.300 0.051 0.000 1.053 42 V CB 2.520 34.357 31.823 0.023 0.000 1.069 42 V HN 0.699 nan 8.190 nan 0.000 0.441 43 M N 4.178 123.792 119.600 0.024 0.000 2.259 43 M HA 0.473 4.952 4.480 -0.001 0.000 0.304 43 M C -1.584 174.723 176.300 0.011 0.000 1.019 43 M CA -0.665 54.643 55.300 0.014 0.000 0.922 43 M CB 1.540 34.145 32.600 0.008 0.000 1.600 43 M HN 0.260 nan 8.290 nan 0.000 0.433 44 L N 3.065 124.292 121.223 0.007 0.000 2.290 44 L HA 0.372 4.711 4.340 -0.001 0.000 0.284 44 L C 0.444 177.320 176.870 0.009 0.000 1.078 44 L CA 0.232 55.077 54.840 0.009 0.000 0.815 44 L CB 0.444 42.508 42.059 0.008 0.000 1.162 44 L HN 0.666 nan 8.230 nan 0.000 0.435 45 Q N 1.913 121.723 119.800 0.017 0.000 2.256 45 Q HA 0.263 4.602 4.340 -0.001 0.000 0.254 45 Q C -0.859 175.146 176.000 0.010 0.000 0.916 45 Q CA -0.039 55.781 55.803 0.029 0.000 0.932 45 Q CB 1.603 30.362 28.738 0.036 0.000 1.207 45 Q HN 0.634 nan 8.270 nan 0.000 0.426 46 S N 2.519 118.217 115.700 -0.003 0.000 2.456 46 S HA 0.130 4.599 4.470 -0.001 0.000 0.316 46 S C 0.758 175.332 174.600 -0.043 0.000 1.089 46 S CA -0.566 57.624 58.200 -0.017 0.000 1.101 46 S CB 0.776 63.967 63.200 -0.014 0.000 0.995 46 S HN 0.708 nan 8.310 nan 0.000 0.468 47 E N 3.837 124.002 120.200 -0.058 0.000 2.482 47 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 47 E C 0.681 177.242 176.600 -0.064 0.000 1.047 47 E CA 0.860 57.156 56.400 -0.173 0.000 0.869 47 E CB -0.489 29.063 29.700 -0.246 0.000 0.836 47 E HN 0.895 nan 8.360 nan 0.000 0.520 48 N N 0.425 119.126 118.700 0.001 0.000 2.461 48 N HA 0.068 4.807 4.740 -0.001 0.000 0.188 48 N C 0.781 176.263 175.510 -0.047 0.000 1.134 48 N CA 0.358 53.425 53.050 0.029 0.000 0.878 48 N CB 0.447 38.955 38.487 0.035 0.000 0.972 48 N HN 0.189 nan 8.380 nan 0.000 0.456 49 G N 0.281 108.979 108.800 -0.170 0.000 2.441 49 G HA2 0.008 3.967 3.960 -0.001 0.000 0.139 49 G HA3 0.008 3.967 3.960 -0.001 0.000 0.139 49 G C -1.058 173.300 174.900 -0.904 0.000 1.067 49 G CA -0.370 44.390 45.100 -0.567 0.000 0.766 49 G HN 0.332 nan 8.290 nan 0.000 0.484 50 L N 0.082 120.895 121.223 -0.684 0.000 2.505 50 L HA 0.905 5.245 4.340 -0.001 0.000 0.266 50 L C -1.260 175.467 176.870 -0.239 0.000 0.954 50 L CA -1.368 53.118 54.840 -0.591 0.000 0.852 50 L CB 1.879 43.744 42.059 -0.323 0.000 1.282 50 L HN 0.299 nan 8.230 nan 0.000 0.403 51 L N 6.083 127.263 121.223 -0.073 0.000 2.264 51 L HA 0.870 5.209 4.340 -0.001 0.000 0.287 51 L C 0.563 177.390 176.870 -0.072 0.000 1.039 51 L CA 0.886 55.765 54.840 0.065 0.000 0.829 51 L CB 0.830 43.012 42.059 0.205 0.000 1.211 51 L HN 0.913 nan 8.230 nan 0.000 0.427 52 G N 4.992 113.752 108.800 -0.067 0.000 2.244 52 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.163 52 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.163 52 G C -0.011 174.850 174.900 -0.064 0.000 1.064 52 G CA -0.423 44.634 45.100 -0.071 0.000 0.757 52 G HN 0.581 nan 8.290 nan 0.000 0.484 53 I N 0.974 121.521 120.570 -0.039 0.000 2.906 53 I HA 0.271 4.440 4.170 -0.001 0.000 0.302 53 I C 1.402 177.519 176.117 0.001 0.000 1.220 53 I CA 1.515 62.811 61.300 -0.007 0.000 1.441 53 I CB 0.440 38.447 38.000 0.011 0.000 1.336 53 I HN 0.285 nan 8.210 nan 0.000 0.565 54 G N 6.590 115.401 108.800 0.017 0.000 2.788 54 G HA2 0.701 4.660 3.960 -0.001 0.000 0.293 54 G HA3 0.701 4.660 3.960 -0.001 0.000 0.293 54 G C -2.735 172.176 174.900 0.020 0.000 1.305 54 G CA -1.102 44.006 45.100 0.014 0.000 1.005 54 G HN 0.396 nan 8.290 nan 0.000 0.496 55 P HA 0.141 nan 4.420 nan 0.000 0.275 55 P C -0.849 176.495 177.300 0.074 0.000 1.270 55 P CA -0.334 62.722 63.100 -0.073 0.000 0.791 55 P CB 0.404 32.050 31.700 -0.089 0.000 1.089 56 Y N -0.341 119.966 120.300 0.011 0.000 2.497 56 Y HA 0.134 4.683 4.550 -0.001 0.000 0.334 56 Y C -1.186 174.721 175.900 0.011 0.000 1.199 56 Y CA -2.544 55.563 58.100 0.011 0.000 1.425 56 Y CB -1.629 36.837 38.460 0.010 0.000 1.291 56 Y HN 0.293 nan 8.280 nan 0.000 0.562 57 P HA 0.023 nan 4.420 nan 0.000 0.272 57 P C -0.005 177.344 177.300 0.082 0.000 1.230 57 P CA -0.508 62.650 63.100 0.097 0.000 0.788 57 P CB 1.084 32.821 31.700 0.062 0.000 0.949 58 L N 1.314 122.571 121.223 0.056 0.000 2.559 58 L HA -0.034 4.305 4.340 -0.001 0.000 0.282 58 L C 0.946 177.837 176.870 0.035 0.000 1.232 58 L CA 0.397 55.262 54.840 0.043 0.000 0.885 58 L CB -0.053 42.025 42.059 0.030 0.000 1.131 58 L HN 0.587 nan 8.230 nan 0.000 0.498 59 E N 3.177 123.396 120.200 0.031 0.000 2.585 59 E HA 0.104 4.453 4.350 -0.001 0.000 0.252 59 E C 0.884 177.492 176.600 0.013 0.000 0.981 59 E CA 0.934 57.346 56.400 0.020 0.000 0.943 59 E CB 0.201 29.913 29.700 0.019 0.000 0.923 59 E HN 0.877 nan 8.360 nan 0.000 0.486 60 G N 3.365 112.170 108.800 0.008 0.000 2.259 60 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 60 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 60 G C 1.068 175.971 174.900 0.005 0.000 1.001 60 G CA 0.295 45.398 45.100 0.005 0.000 0.627 60 G HN 0.575 nan 8.290 nan 0.000 0.501 61 T N 2.056 116.616 114.554 0.010 0.000 3.037 61 T HA 0.195 4.544 4.350 -0.001 0.000 0.251 61 T C 0.956 175.661 174.700 0.010 0.000 1.079 61 T CA 0.781 62.888 62.100 0.011 0.000 1.067 61 T CB -0.006 68.873 68.868 0.018 0.000 0.948 61 T HN 0.747 nan 8.240 nan 0.000 0.496 62 E N 2.878 123.083 120.200 0.007 0.000 2.568 62 E HA -0.073 4.277 4.350 -0.001 0.000 0.262 62 E C -1.091 175.505 176.600 -0.006 0.000 0.961 62 E CA 0.692 57.092 56.400 0.000 0.000 0.945 62 E CB 0.339 30.031 29.700 -0.014 0.000 0.924 62 E HN 0.174 nan 8.360 nan 0.000 0.467 63 D N 2.170 122.566 120.400 -0.007 0.000 2.629 63 D HA 0.328 4.967 4.640 -0.001 0.000 0.250 63 D C 0.383 176.669 176.300 -0.023 0.000 1.126 63 D CA -0.335 53.656 54.000 -0.015 0.000 0.852 63 D CB 1.822 42.613 40.800 -0.014 0.000 1.335 63 D HN 0.519 nan 8.370 nan 0.000 0.518 64 A N 1.849 124.652 122.820 -0.028 0.000 2.070 64 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 64 A C 1.075 178.635 177.584 -0.039 0.000 1.159 64 A CA 1.158 53.176 52.037 -0.031 0.000 0.656 64 A CB -0.004 18.979 19.000 -0.028 0.000 0.800 64 A HN 0.359 nan 8.150 nan 0.000 0.453 65 D N -1.283 119.085 120.400 -0.053 0.000 2.328 65 D HA 0.207 4.846 4.640 -0.001 0.000 0.226 65 D C -0.332 175.916 176.300 -0.087 0.000 1.066 65 D CA 0.311 54.263 54.000 -0.080 0.000 0.861 65 D CB 0.434 41.167 40.800 -0.111 0.000 0.912 65 D HN 0.303 nan 8.370 nan 0.000 0.521 66 L N 1.628 122.824 121.223 -0.045 0.000 2.471 66 L HA 0.405 4.744 4.340 -0.001 0.000 0.263 66 L C -1.040 175.839 176.870 0.015 0.000 0.985 66 L CA -0.831 54.005 54.840 -0.006 0.000 0.868 66 L CB 0.748 42.819 42.059 0.020 0.000 1.203 66 L HN -0.048 nan 8.230 nan 0.000 0.429 67 I N 1.346 121.928 120.570 0.021 0.000 2.994 67 I HA 0.718 4.887 4.170 -0.001 0.000 0.306 67 I C -0.602 175.534 176.117 0.033 0.000 1.195 67 I CA -0.877 60.433 61.300 0.016 0.000 1.001 67 I CB 2.102 40.101 38.000 -0.002 0.000 1.244 67 I HN 0.559 nan 8.210 nan 0.000 0.437 68 N N 3.180 121.903 118.700 0.039 0.000 2.443 68 N HA 0.425 5.164 4.740 -0.001 0.000 0.294 68 N C 0.907 176.442 175.510 0.041 0.000 1.289 68 N CA -0.041 53.038 53.050 0.048 0.000 0.966 68 N CB 0.211 38.742 38.487 0.073 0.000 1.122 68 N HN 0.820 nan 8.380 nan 0.000 0.569 69 A N -1.490 121.358 122.820 0.048 0.000 2.067 69 A HA 0.110 4.429 4.320 -0.001 0.000 0.219 69 A C 1.732 179.347 177.584 0.052 0.000 1.158 69 A CA 1.367 53.437 52.037 0.055 0.000 0.661 69 A CB -1.403 17.635 19.000 0.064 0.000 0.801 69 A HN 0.788 nan 8.150 nan 0.000 0.452 70 G N -1.720 107.109 108.800 0.049 0.000 3.314 70 G HA2 0.312 4.271 3.960 -0.001 0.000 0.238 70 G HA3 0.312 4.271 3.960 -0.001 0.000 0.238 70 G C 0.598 175.512 174.900 0.023 0.000 1.184 70 G CA 0.303 45.428 45.100 0.042 0.000 0.806 70 G HN 0.414 nan 8.290 nan 0.000 0.536 71 K N -0.670 119.741 120.400 0.018 0.000 3.281 71 K HA -0.164 4.155 4.320 -0.001 0.000 0.295 71 K C 0.124 176.711 176.600 -0.022 0.000 1.233 71 K CA 1.015 57.304 56.287 0.003 0.000 0.866 71 K CB -1.091 31.413 32.500 0.006 0.000 1.265 71 K HN 0.635 nan 8.250 nan 0.000 0.482 72 E N -0.107 120.074 120.200 -0.031 0.000 2.248 72 E HA 0.236 4.585 4.350 -0.001 0.000 0.272 72 E C -0.078 176.466 176.600 -0.093 0.000 1.008 72 E CA -0.762 55.580 56.400 -0.097 0.000 0.856 72 E CB 1.339 30.951 29.700 -0.147 0.000 1.120 72 E HN -0.047 nan 8.360 nan 0.000 0.397 73 T N 1.928 116.391 114.554 -0.152 0.000 2.851 73 T HA 0.374 4.723 4.350 -0.001 0.000 0.298 73 T C 0.062 174.728 174.700 -0.056 0.000 0.977 73 T CA -0.147 61.897 62.100 -0.094 0.000 1.126 73 T CB -0.106 68.704 68.868 -0.096 0.000 0.916 73 T HN 0.399 nan 8.240 nan 0.000 0.529 74 I N 0.660 121.258 120.570 0.046 0.000 3.580 74 I HA 0.828 4.997 4.170 -0.001 0.000 0.296 74 I C -0.273 175.913 176.117 0.115 0.000 1.146 74 I CA -0.972 60.414 61.300 0.143 0.000 1.051 74 I CB 2.218 40.302 38.000 0.139 0.000 1.364 74 I HN 0.348 nan 8.210 nan 0.000 0.482 75 T N 0.167 114.789 114.554 0.113 0.000 2.865 75 T HA 0.363 4.712 4.350 -0.001 0.000 0.294 75 T C -1.436 173.303 174.700 0.063 0.000 1.119 75 T CA -0.579 61.570 62.100 0.083 0.000 1.007 75 T CB 1.942 70.853 68.868 0.073 0.000 1.225 75 T HN 0.807 nan 8.240 nan 0.000 0.515 76 E N 0.785 121.018 120.200 0.055 0.000 2.191 76 E HA 0.649 4.998 4.350 -0.001 0.000 0.274 76 E C -0.332 176.269 176.600 0.003 0.000 0.948 76 E CA -0.894 55.516 56.400 0.017 0.000 0.802 76 E CB 1.484 31.199 29.700 0.025 0.000 1.137 76 E HN 0.423 nan 8.360 nan 0.000 0.397 77 V N 0.200 120.103 119.914 -0.019 0.000 3.109 77 V HA 0.375 4.494 4.120 -0.001 0.000 0.317 77 V C 0.338 176.420 176.094 -0.020 0.000 1.074 77 V CA -0.914 61.379 62.300 -0.012 0.000 1.033 77 V CB 1.175 32.993 31.823 -0.007 0.000 1.111 77 V HN 0.773 nan 8.190 nan 0.000 0.458 78 T N 2.567 117.112 114.554 -0.015 0.000 2.800 78 T HA 0.384 4.733 4.350 -0.001 0.000 0.283 78 T C 1.207 175.890 174.700 -0.029 0.000 0.999 78 T CA 1.488 63.575 62.100 -0.020 0.000 1.176 78 T CB -0.339 68.514 68.868 -0.025 0.000 0.973 78 T HN 2.101 nan 8.240 nan 0.000 0.519 79 G N 2.145 110.928 108.800 -0.028 0.000 2.157 79 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.248 79 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.248 79 G C 0.354 175.227 174.900 -0.044 0.000 0.979 79 G CA -0.035 45.047 45.100 -0.030 0.000 0.650 79 G HN 1.190 nan 8.290 nan 0.000 0.529 80 A N -0.267 122.510 122.820 -0.071 0.000 2.504 80 A HA 0.683 5.002 4.320 -0.001 0.000 0.242 80 A C 0.961 178.450 177.584 -0.159 0.000 1.100 80 A CA 1.404 53.355 52.037 -0.143 0.000 0.786 80 A CB 0.252 19.118 19.000 -0.224 0.000 1.050 80 A HN 2.174 nan 8.150 nan 0.000 0.512 81 S N -1.252 114.301 115.700 -0.244 0.000 2.537 81 S HA 0.659 5.128 4.470 -0.001 0.000 0.270 81 S C -1.315 173.065 174.600 -0.367 0.000 1.142 81 S CA -0.717 57.386 58.200 -0.161 0.000 0.870 81 S CB 0.729 63.970 63.200 0.067 0.000 1.112 81 S HN 0.559 nan 8.310 nan 0.000 0.466 82 Y N 1.201 121.474 120.300 -0.044 0.000 2.487 82 Y HA 0.851 5.400 4.550 -0.002 0.000 0.337 82 Y C -0.106 175.739 175.900 -0.092 0.000 1.076 82 Y CA -0.913 57.020 58.100 -0.278 0.000 1.115 82 Y CB 1.450 39.803 38.460 -0.178 0.000 1.235 82 Y HN 0.882 nan 8.280 nan 0.000 0.468 83 F N -2.061 117.982 119.950 0.154 0.000 2.773 83 F HA 0.502 5.028 4.527 -0.002 0.000 0.314 83 F C -1.342 174.497 175.800 0.066 0.000 1.160 83 F CA -1.804 56.239 58.000 0.072 0.000 0.920 83 F CB 0.495 39.506 39.000 0.018 0.000 1.323 83 F HN 0.416 nan 8.300 nan 0.000 0.457 84 D N -0.451 120.119 120.400 0.282 0.000 2.451 84 D HA 0.418 5.057 4.640 -0.001 0.000 0.259 84 D C 0.599 177.044 176.300 0.242 0.000 1.201 84 D CA -0.427 53.682 54.000 0.182 0.000 1.028 84 D CB 0.919 41.794 40.800 0.124 0.000 1.095 84 D HN 0.446 nan 8.370 nan 0.000 0.539 85 S N -0.843 114.973 115.700 0.194 0.000 2.402 85 S HA -0.100 4.369 4.470 -0.001 0.000 0.229 85 S C 1.943 176.739 174.600 0.326 0.000 1.021 85 S CA 0.835 59.195 58.200 0.266 0.000 0.974 85 S CB -0.542 62.797 63.200 0.231 0.000 0.800 85 S HN 0.594 nan 8.310 nan 0.000 0.484 86 A N 1.542 124.492 122.820 0.217 0.000 1.929 86 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 86 A C 2.084 179.762 177.584 0.157 0.000 1.176 86 A CA 0.968 53.113 52.037 0.180 0.000 0.628 86 A CB -0.359 18.706 19.000 0.108 0.000 0.816 86 A HN 0.272 nan 8.150 nan 0.000 0.444 87 E N -0.110 120.170 120.200 0.133 0.000 2.077 87 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 87 E C 2.324 178.905 176.600 -0.032 0.000 0.989 87 E CA 1.293 57.712 56.400 0.032 0.000 0.800 87 E CB -0.395 29.328 29.700 0.038 0.000 0.746 87 E HN 0.524 nan 8.360 nan 0.000 0.452 88 S N -0.619 115.165 115.700 0.140 0.000 2.368 88 S HA -0.107 4.363 4.470 -0.001 0.000 0.225 88 S C 1.705 176.170 174.600 -0.224 0.000 1.030 88 S CA 0.888 59.111 58.200 0.039 0.000 0.999 88 S CB -0.167 63.091 63.200 0.096 0.000 0.844 88 S HN 0.161 nan 8.310 nan 0.000 0.459 89 F N 1.467 121.455 119.950 0.065 0.000 2.512 89 F HA 0.328 4.854 4.527 -0.001 0.000 0.296 89 F C 2.359 178.172 175.800 0.023 0.000 1.110 89 F CA 0.364 58.388 58.000 0.040 0.000 1.446 89 F CB -0.653 38.367 39.000 0.034 0.000 1.092 89 F HN 0.218 nan 8.300 nan 0.000 0.554 90 A N 0.584 123.485 122.820 0.135 0.000 1.892 90 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 90 A C 2.224 179.836 177.584 0.046 0.000 1.188 90 A CA 2.161 54.235 52.037 0.063 0.000 0.631 90 A CB -0.802 18.196 19.000 -0.003 0.000 0.822 90 A HN 0.356 nan 8.150 nan 0.000 0.447 91 M N -0.945 118.613 119.600 -0.069 0.000 2.086 91 M HA -0.109 4.370 4.480 -0.001 0.000 0.261 91 M C 2.156 178.511 176.300 0.090 0.000 1.067 91 M CA 1.668 56.941 55.300 -0.046 0.000 1.116 91 M CB -0.551 31.920 32.600 -0.214 0.000 1.348 91 M HN 0.404 nan 8.290 nan 0.000 0.407 92 I N -0.675 119.909 120.570 0.023 0.000 2.193 92 I HA -0.240 3.929 4.170 -0.001 0.000 0.240 92 I C 2.754 178.932 176.117 0.103 0.000 1.084 92 I CA 1.173 62.502 61.300 0.050 0.000 1.365 92 I CB -0.474 37.542 38.000 0.027 0.000 1.064 92 I HN 0.268 nan 8.210 nan 0.000 0.410 93 R N 1.029 121.615 120.500 0.144 0.000 2.120 93 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 93 R C 2.092 178.435 176.300 0.071 0.000 1.123 93 R CA 1.532 57.699 56.100 0.112 0.000 0.975 93 R CB -0.380 29.993 30.300 0.122 0.000 0.866 93 R HN 0.438 nan 8.270 nan 0.000 0.446 94 G N -1.331 107.532 108.800 0.106 0.000 2.744 94 G HA2 0.067 4.026 3.960 -0.001 0.000 0.211 94 G HA3 0.067 4.026 3.960 -0.001 0.000 0.211 94 G C 0.793 175.582 174.900 -0.185 0.000 1.143 94 G CA 0.493 45.625 45.100 0.052 0.000 0.788 94 G HN 0.539 nan 8.290 nan 0.000 0.534 95 G N -0.424 108.308 108.800 -0.112 0.000 2.132 95 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.234 95 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.234 95 G C 0.838 175.603 174.900 -0.226 0.000 0.989 95 G CA 0.489 45.491 45.100 -0.164 0.000 0.676 95 G HN 0.575 nan 8.290 nan 0.000 0.522 96 H N -0.463 118.591 119.070 -0.027 0.000 2.482 96 H HA 0.156 4.711 4.556 -0.002 0.000 0.286 96 H C 1.537 176.844 175.328 -0.036 0.000 1.017 96 H CA 0.738 56.763 56.048 -0.040 0.000 1.322 96 H CB 0.436 30.159 29.762 -0.064 0.000 1.426 96 H HN 0.331 nan 8.280 nan 0.000 0.546 97 I N 2.959 123.570 120.570 0.067 0.000 2.452 97 I HA -0.080 4.089 4.170 -0.001 0.000 0.287 97 I C 0.978 177.105 176.117 0.015 0.000 1.079 97 I CA 0.071 61.390 61.300 0.032 0.000 1.387 97 I CB 0.857 38.871 38.000 0.024 0.000 1.404 97 I HN 0.091 nan 8.210 nan 0.000 0.522 98 D N 4.977 125.383 120.400 0.010 0.000 2.224 98 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 98 D C 0.404 176.703 176.300 -0.001 0.000 0.965 98 D CA 1.223 55.221 54.000 -0.003 0.000 0.852 98 D CB 0.515 41.314 40.800 -0.002 0.000 0.947 98 D HN 0.285 nan 8.370 nan 0.000 0.494 99 L N -0.585 120.646 121.223 0.014 0.000 2.611 99 L HA 0.513 4.852 4.340 -0.001 0.000 0.260 99 L C -2.057 174.834 176.870 0.036 0.000 0.924 99 L CA -0.651 54.204 54.840 0.025 0.000 0.901 99 L CB 2.020 44.090 42.059 0.019 0.000 1.369 99 L HN -0.171 nan 8.230 nan 0.000 0.415 100 A N 5.893 128.744 122.820 0.052 0.000 2.335 100 A HA 0.819 5.138 4.320 -0.001 0.000 0.304 100 A C -1.008 176.611 177.584 0.059 0.000 1.118 100 A CA -0.373 51.696 52.037 0.053 0.000 0.757 100 A CB 0.708 19.743 19.000 0.058 0.000 1.188 100 A HN 0.624 nan 8.150 nan 0.000 0.460 101 I N 3.127 123.728 120.570 0.052 0.000 2.336 101 I HA 0.436 4.606 4.170 -0.001 0.000 0.292 101 I C -0.945 175.204 176.117 0.054 0.000 0.991 101 I CA -0.410 60.922 61.300 0.054 0.000 1.227 101 I CB 1.232 39.259 38.000 0.046 0.000 1.366 101 I HN 0.471 nan 8.210 nan 0.000 0.466 102 L N 5.110 126.367 121.223 0.057 0.000 2.350 102 L HA 0.732 5.071 4.340 -0.001 0.000 0.260 102 L C 0.544 177.447 176.870 0.056 0.000 1.015 102 L CA -0.378 54.495 54.840 0.056 0.000 0.821 102 L CB 1.472 43.564 42.059 0.055 0.000 1.370 102 L HN 0.564 nan 8.230 nan 0.000 0.416 103 G N -1.003 107.832 108.800 0.057 0.000 2.580 103 G HA2 0.641 4.600 3.960 -0.001 0.000 0.278 103 G HA3 0.641 4.600 3.960 -0.001 0.000 0.278 103 G C -0.546 174.386 174.900 0.054 0.000 1.212 103 G CA -0.092 45.041 45.100 0.055 0.000 0.939 103 G HN 0.894 nan 8.290 nan 0.000 0.513 104 G N -1.526 107.302 108.800 0.048 0.000 2.733 104 G HA2 0.433 4.392 3.960 -0.001 0.000 0.297 104 G HA3 0.433 4.392 3.960 -0.001 0.000 0.297 104 G C 0.122 175.041 174.900 0.031 0.000 1.422 104 G CA -0.609 44.515 45.100 0.040 0.000 0.942 104 G HN 0.452 nan 8.290 nan 0.000 0.510 105 M N -0.178 119.435 119.600 0.023 0.000 2.486 105 M HA 0.315 4.794 4.480 -0.001 0.000 0.264 105 M C 0.598 176.895 176.300 -0.005 0.000 1.125 105 M CA 1.130 56.434 55.300 0.008 0.000 1.144 105 M CB 0.456 33.052 32.600 -0.007 0.000 1.353 105 M HN 0.543 nan 8.290 nan 0.000 0.466 106 E N -1.093 119.102 120.200 -0.009 0.000 2.375 106 E HA 0.482 4.831 4.350 -0.001 0.000 0.280 106 E C -1.660 174.924 176.600 -0.026 0.000 0.972 106 E CA -0.542 55.845 56.400 -0.023 0.000 0.782 106 E CB 3.305 32.989 29.700 -0.027 0.000 1.229 106 E HN -0.194 nan 8.360 nan 0.000 0.439 107 V N 1.196 121.087 119.914 -0.038 0.000 3.040 107 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 107 V C -0.475 175.597 176.094 -0.037 0.000 1.115 107 V CA -0.643 61.630 62.300 -0.045 0.000 0.998 107 V CB 2.109 33.920 31.823 -0.020 0.000 1.042 107 V HN 0.803 nan 8.190 nan 0.000 0.433 108 S N 0.696 116.373 115.700 -0.037 0.000 2.638 108 S HA 0.492 4.961 4.470 -0.001 0.000 0.302 108 S C 0.626 175.282 174.600 0.094 0.000 1.096 108 S CA -0.559 57.642 58.200 0.002 0.000 0.953 108 S CB 1.864 65.053 63.200 -0.017 0.000 1.107 108 S HN 0.705 nan 8.310 nan 0.000 0.503 109 E N 0.688 120.953 120.200 0.109 0.000 2.164 109 E HA -0.284 4.065 4.350 -0.001 0.000 0.206 109 E C 1.576 178.347 176.600 0.285 0.000 1.032 109 E CA 2.170 58.677 56.400 0.180 0.000 0.832 109 E CB -0.259 29.500 29.700 0.098 0.000 0.742 109 E HN 0.702 nan 8.360 nan 0.000 0.460 110 Q N -1.309 118.570 119.800 0.133 0.000 2.403 110 Q HA 0.098 4.438 4.340 -0.001 0.000 0.203 110 Q C 0.844 176.777 176.000 -0.111 0.000 0.932 110 Q CA 0.373 56.223 55.803 0.078 0.000 0.945 110 Q CB 0.989 29.738 28.738 0.018 0.000 1.045 110 Q HN 0.421 nan 8.270 nan 0.000 0.511 111 G N 1.547 110.107 108.800 -0.401 0.000 2.137 111 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.237 111 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.237 111 G C -0.500 174.081 174.900 -0.531 0.000 1.002 111 G CA -0.005 44.433 45.100 -1.104 0.000 0.702 111 G HN 0.274 nan 8.290 nan 0.000 0.515 112 D N -0.519 119.714 120.400 -0.279 0.000 2.368 112 D HA 0.517 5.156 4.640 -0.001 0.000 0.240 112 D C 0.540 176.746 176.300 -0.157 0.000 1.169 112 D CA 0.194 54.093 54.000 -0.169 0.000 0.906 112 D CB 1.669 42.417 40.800 -0.088 0.000 1.187 112 D HN 0.431 nan 8.370 nan 0.000 0.435 113 L N -0.016 121.150 121.223 -0.094 0.000 2.388 113 L HA 0.701 5.040 4.340 -0.001 0.000 0.264 113 L C -1.615 175.266 176.870 0.017 0.000 0.998 113 L CA -0.674 54.137 54.840 -0.048 0.000 0.817 113 L CB 2.076 44.105 42.059 -0.049 0.000 1.338 113 L HN 0.396 nan 8.230 nan 0.000 0.414 114 A N 3.148 125.989 122.820 0.035 0.000 2.499 114 A HA 0.548 4.867 4.320 -0.001 0.000 0.280 114 A C -0.639 176.990 177.584 0.075 0.000 1.135 114 A CA -0.008 52.073 52.037 0.072 0.000 0.744 114 A CB 0.196 19.206 19.000 0.016 0.000 1.213 114 A HN 0.936 nan 8.150 nan 0.000 0.434 115 N N 0.988 119.785 118.700 0.163 0.000 2.286 115 N HA 0.046 4.785 4.740 -0.001 0.000 0.245 115 N C 0.469 176.104 175.510 0.208 0.000 1.363 115 N CA -0.253 52.875 53.050 0.131 0.000 0.822 115 N CB 0.396 38.947 38.487 0.108 0.000 1.345 115 N HN 0.773 nan 8.380 nan 0.000 0.494 116 W N 0.451 121.750 121.300 -0.001 0.000 2.901 116 W HA 0.509 5.170 4.660 0.002 0.000 0.281 116 W C -0.281 176.239 176.519 0.001 0.000 1.167 116 W CA -0.245 57.101 57.345 0.002 0.000 1.506 116 W CB 0.229 29.689 29.460 -0.000 0.000 0.985 116 W HN -0.040 nan 8.180 nan 0.000 0.590 117 M N 1.477 120.751 119.600 -0.544 0.000 2.365 117 M HA 0.427 4.906 4.480 -0.001 0.000 0.287 117 M C -2.383 173.676 176.300 -0.402 0.000 1.154 117 M CA -0.621 54.316 55.300 -0.605 0.000 0.941 117 M CB 2.343 34.192 32.600 -1.252 0.000 1.704 117 M HN -0.163 nan 8.290 nan 0.000 0.479 118 I N 6.680 127.100 120.570 -0.250 0.000 2.330 118 I HA 0.412 4.581 4.170 -0.001 0.000 0.289 118 I C -1.980 174.034 176.117 -0.171 0.000 1.001 118 I CA -1.632 59.558 61.300 -0.183 0.000 1.193 118 I CB 1.357 39.291 38.000 -0.110 0.000 1.345 118 I HN 0.424 nan 8.210 nan 0.000 0.461 119 P HA 0.069 nan 4.420 nan 0.000 0.260 119 P C 0.671 177.916 177.300 -0.092 0.000 1.185 119 P CA 0.426 63.447 63.100 -0.131 0.000 0.763 119 P CB 0.487 32.120 31.700 -0.112 0.000 0.776 120 G N 1.185 109.940 108.800 -0.076 0.000 2.204 120 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.244 120 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.244 120 G C -0.097 174.774 174.900 -0.048 0.000 1.062 120 G CA 0.222 45.291 45.100 -0.053 0.000 0.798 120 G HN 0.695 nan 8.290 nan 0.000 0.496 124 K N 2.020 122.461 120.400 0.069 0.000 2.161 124 K HA 0.633 4.952 4.320 -0.001 0.000 0.205 124 K C 0.935 177.625 176.600 0.150 0.000 1.035 124 K CA 1.135 57.478 56.287 0.095 0.000 0.970 124 K CB 0.762 33.314 32.500 0.087 0.000 0.866 124 K HN 1.203 nan 8.250 nan 0.000 0.461 125 G N 1.048 110.012 108.800 0.273 0.000 2.357 125 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.643 125 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.643 125 G C 0.121 175.194 174.900 0.287 0.000 1.358 125 G CA -0.021 45.255 45.100 0.294 0.000 0.986 125 G HN 0.049 nan 8.290 nan 0.000 0.620 126 M N 0.279 119.903 119.600 0.039 0.000 2.421 126 M HA 0.395 4.874 4.480 -0.001 0.000 0.258 126 M C 1.546 177.809 176.300 -0.062 0.000 1.122 126 M CA 1.952 57.193 55.300 -0.099 0.000 1.078 126 M CB -0.831 31.387 32.600 -0.638 0.000 1.380 126 M HN 2.650 nan 8.290 nan 0.000 0.499 127 G N 1.953 110.723 108.800 -0.050 0.000 2.672 127 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.324 127 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.324 127 G C 0.813 175.693 174.900 -0.033 0.000 1.286 127 G CA 0.969 46.059 45.100 -0.017 0.000 1.004 127 G HN 0.768 nan 8.290 nan 0.000 0.548 128 G N 0.014 108.869 108.800 0.092 0.000 2.880 128 G HA2 0.443 4.402 3.960 -0.001 0.000 0.209 128 G HA3 0.443 4.402 3.960 -0.001 0.000 0.209 128 G C 1.913 176.901 174.900 0.147 0.000 1.157 128 G CA 1.893 47.124 45.100 0.218 0.000 0.779 128 G HN 1.628 nan 8.290 nan 0.000 0.539 129 A N 1.120 123.975 122.820 0.059 0.000 1.908 129 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 129 A C 2.359 179.942 177.584 -0.001 0.000 1.181 129 A CA 1.655 53.715 52.037 0.039 0.000 0.627 129 A CB -0.362 18.659 19.000 0.035 0.000 0.818 129 A HN 0.378 nan 8.150 nan 0.000 0.445 130 M N -0.780 118.772 119.600 -0.080 0.000 2.213 130 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 130 M C 1.433 177.705 176.300 -0.045 0.000 1.062 130 M CA 1.458 56.695 55.300 -0.106 0.000 1.105 130 M CB -0.535 31.940 32.600 -0.209 0.000 1.385 130 M HN 0.455 nan 8.290 nan 0.000 0.417 131 D N 0.244 120.644 120.400 -0.001 0.000 2.091 131 D HA -0.107 4.532 4.640 -0.001 0.000 0.199 131 D C 2.000 178.373 176.300 0.122 0.000 0.980 131 D CA 0.978 55.024 54.000 0.077 0.000 0.831 131 D CB 0.042 40.951 40.800 0.181 0.000 0.987 131 D HN 0.170 nan 8.370 nan 0.000 0.460 132 L N 1.480 122.792 121.223 0.149 0.000 2.021 132 L HA -0.178 4.161 4.340 -0.001 0.000 0.215 132 L C 2.781 179.691 176.870 0.067 0.000 1.074 132 L CA 1.448 56.352 54.840 0.108 0.000 0.760 132 L CB -1.391 40.730 42.059 0.104 0.000 0.889 132 L HN 0.026 nan 8.230 nan 0.000 0.433 133 V N -2.903 117.035 119.914 0.040 0.000 2.626 133 V HA -0.115 4.004 4.120 -0.001 0.000 0.252 133 V C 1.914 178.013 176.094 0.008 0.000 1.067 133 V CA 1.710 64.019 62.300 0.014 0.000 1.081 133 V CB -0.656 31.158 31.823 -0.015 0.000 0.686 133 V HN 0.465 nan 8.190 nan 0.000 0.468 134 N N 1.031 119.740 118.700 0.016 0.000 2.373 134 N HA 0.136 4.875 4.740 -0.001 0.000 0.181 134 N C 1.632 177.163 175.510 0.034 0.000 1.082 134 N CA 1.188 54.246 53.050 0.013 0.000 0.885 134 N CB 0.838 39.325 38.487 0.000 0.000 0.977 134 N HN 0.648 nan 8.380 nan 0.000 0.462 135 G N 0.176 109.007 108.800 0.051 0.000 2.747 135 G HA2 0.300 4.259 3.960 -0.001 0.000 0.202 135 G HA3 0.300 4.259 3.960 -0.001 0.000 0.202 135 G C 0.479 175.405 174.900 0.045 0.000 1.090 135 G CA 0.208 45.338 45.100 0.050 0.000 0.779 135 G HN 0.304 nan 8.290 nan 0.000 0.535 136 A N 0.737 123.591 122.820 0.058 0.000 2.498 136 A HA 0.372 4.691 4.320 -0.001 0.000 0.239 136 A C 1.340 178.959 177.584 0.058 0.000 1.068 136 A CA 0.222 52.290 52.037 0.052 0.000 0.766 136 A CB 0.425 19.462 19.000 0.062 0.000 1.003 136 A HN 0.334 nan 8.150 nan 0.000 0.497 137 K N 0.653 121.062 120.400 0.015 0.000 2.057 137 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 137 K C 1.091 177.648 176.600 -0.072 0.000 1.049 137 K CA 1.525 57.799 56.287 -0.021 0.000 0.931 137 K CB 0.013 32.482 32.500 -0.053 0.000 0.714 137 K HN 0.697 nan 8.250 nan 0.000 0.440 138 R N 0.807 121.278 120.500 -0.047 0.000 2.534 138 R HA 0.252 4.591 4.340 -0.001 0.000 0.301 138 R C -1.356 175.052 176.300 0.179 0.000 0.961 138 R CA -0.490 55.558 56.100 -0.086 0.000 0.871 138 R CB 0.982 31.209 30.300 -0.122 0.000 1.170 138 R HN -0.078 nan 8.270 nan 0.000 0.446 139 I N 5.289 126.171 120.570 0.519 0.000 2.362 139 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 139 I C -0.582 175.657 176.117 0.204 0.000 0.994 139 I CA -0.807 60.656 61.300 0.273 0.000 1.158 139 I CB 1.493 39.562 38.000 0.116 0.000 1.315 139 I HN 0.354 nan 8.210 nan 0.000 0.451 140 V N 7.162 127.154 119.914 0.130 0.000 2.588 140 V HA 0.512 4.631 4.120 -0.001 0.000 0.304 140 V C -0.211 175.937 176.094 0.090 0.000 1.042 140 V CA -0.700 61.671 62.300 0.119 0.000 0.877 140 V CB 2.957 34.840 31.823 0.101 0.000 0.996 140 V HN 0.418 nan 8.190 nan 0.000 0.425 141 V N 6.155 126.128 119.914 0.098 0.000 2.495 141 V HA 0.570 4.689 4.120 -0.001 0.000 0.298 141 V C -0.286 175.862 176.094 0.090 0.000 1.031 141 V CA -0.542 61.806 62.300 0.081 0.000 0.871 141 V CB 1.843 33.707 31.823 0.068 0.000 0.988 141 V HN 0.767 nan 8.190 nan 0.000 0.432 142 I N 3.004 123.618 120.570 0.074 0.000 2.406 142 I HA 0.813 4.983 4.170 -0.001 0.000 0.290 142 I C -0.637 175.520 176.117 0.067 0.000 0.999 142 I CA -0.527 60.817 61.300 0.073 0.000 1.124 142 I CB 1.670 39.707 38.000 0.061 0.000 1.289 142 I HN 0.685 nan 8.210 nan 0.000 0.441 143 M N 4.256 123.901 119.600 0.075 0.000 2.365 143 M HA 0.351 4.830 4.480 -0.001 0.000 0.287 143 M C -1.076 175.272 176.300 0.079 0.000 1.154 143 M CA -0.405 54.934 55.300 0.065 0.000 0.941 143 M CB 2.787 35.417 32.600 0.049 0.000 1.704 143 M HN 0.709 nan 8.290 nan 0.000 0.479 144 E N 1.784 122.029 120.200 0.075 0.000 2.414 144 E HA -0.080 4.269 4.350 -0.001 0.000 0.263 144 E C -0.005 176.665 176.600 0.117 0.000 1.000 144 E CA 0.620 57.078 56.400 0.097 0.000 0.914 144 E CB 0.737 30.484 29.700 0.078 0.000 0.948 144 E HN 0.735 nan 8.360 nan 0.000 0.444 145 H N 1.963 121.072 119.070 0.065 0.000 2.389 145 H HA 0.019 4.574 4.556 -0.001 0.000 0.299 145 H C 0.135 175.504 175.328 0.069 0.000 1.081 145 H CA 0.930 57.025 56.048 0.078 0.000 1.345 145 H CB 0.514 30.327 29.762 0.085 0.000 1.393 145 H HN 0.096 nan 8.280 nan 0.000 0.520 146 V N 1.577 121.611 119.914 0.200 0.000 2.735 146 V HA 0.169 4.288 4.120 -0.001 0.000 0.310 146 V C -0.423 175.732 176.094 0.102 0.000 1.061 146 V CA -0.967 61.421 62.300 0.146 0.000 0.913 146 V CB 1.862 33.774 31.823 0.148 0.000 1.005 146 V HN 0.538 nan 8.190 nan 0.000 0.428 147 N N 4.331 123.089 118.700 0.097 0.000 2.413 147 N HA 0.258 4.997 4.740 -0.001 0.000 0.266 147 N C 0.833 176.405 175.510 0.103 0.000 1.238 147 N CA -0.722 52.391 53.050 0.104 0.000 0.972 147 N CB 0.463 39.025 38.487 0.124 0.000 1.210 147 N HN 0.407 nan 8.380 nan 0.000 0.547 148 K N 0.346 120.800 120.400 0.091 0.000 2.044 148 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 148 K C 1.444 178.005 176.600 -0.064 0.000 1.049 148 K CA 1.946 58.215 56.287 -0.030 0.000 0.927 148 K CB -1.379 31.029 32.500 -0.153 0.000 0.713 148 K HN 0.691 nan 8.250 nan 0.000 0.443 149 H N -0.274 118.808 119.070 0.019 0.000 2.559 149 H HA 0.139 4.693 4.556 -0.003 0.000 0.273 149 H C 1.335 176.677 175.328 0.024 0.000 1.000 149 H CA 0.998 57.057 56.048 0.018 0.000 1.195 149 H CB -0.024 29.746 29.762 0.013 0.000 1.368 149 H HN 0.615 nan 8.280 nan 0.000 0.592 150 G N -0.066 108.814 108.800 0.133 0.000 2.176 150 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.232 150 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.232 150 G C 0.104 175.064 174.900 0.100 0.000 0.986 150 G CA 0.053 45.211 45.100 0.097 0.000 0.643 150 G HN 0.393 nan 8.290 nan 0.000 0.522 151 E N 1.370 121.633 120.200 0.105 0.000 2.354 151 E HA 0.545 4.894 4.350 -0.001 0.000 0.269 151 E C 0.886 177.534 176.600 0.080 0.000 1.036 151 E CA 0.569 57.015 56.400 0.076 0.000 0.876 151 E CB 0.892 30.619 29.700 0.045 0.000 1.009 151 E HN 0.517 nan 8.360 nan 0.000 0.416 152 S N 2.960 118.708 115.700 0.080 0.000 2.585 152 S HA 0.133 4.602 4.470 -0.001 0.000 0.273 152 S C 0.380 174.993 174.600 0.022 0.000 1.339 152 S CA -0.236 58.013 58.200 0.082 0.000 1.028 152 S CB 0.814 64.085 63.200 0.117 0.000 0.906 152 S HN 0.522 nan 8.310 nan 0.000 0.528 153 K N 1.574 121.961 120.400 -0.022 0.000 2.358 153 K HA 0.266 4.585 4.320 -0.001 0.000 0.197 153 K C -0.780 175.765 176.600 -0.092 0.000 1.025 153 K CA -0.011 56.248 56.287 -0.046 0.000 1.104 153 K CB 0.695 33.174 32.500 -0.035 0.000 0.855 153 K HN 0.454 nan 8.250 nan 0.000 0.531 154 V N 3.230 123.062 119.914 -0.136 0.000 2.294 154 V HA 0.221 4.340 4.120 -0.001 0.000 0.272 154 V C -0.341 175.715 176.094 -0.063 0.000 1.027 154 V CA -0.779 61.423 62.300 -0.163 0.000 0.823 154 V CB 0.421 32.037 31.823 -0.345 0.000 1.030 154 V HN 0.130 nan 8.190 nan 0.000 0.457 155 K N 3.039 123.417 120.400 -0.037 0.000 2.350 155 K HA 0.622 4.941 4.320 -0.001 0.000 0.241 155 K C 0.286 176.890 176.600 0.006 0.000 0.994 155 K CA -1.052 55.231 56.287 -0.007 0.000 0.839 155 K CB 2.364 34.857 32.500 -0.012 0.000 1.244 155 K HN 0.093 nan 8.250 nan 0.000 0.443 156 K N 0.522 120.928 120.400 0.010 0.000 1.985 156 K HA -0.091 4.228 4.320 -0.001 0.000 0.210 156 K C 0.941 177.545 176.600 0.007 0.000 1.047 156 K CA 1.581 57.875 56.287 0.012 0.000 0.932 156 K CB 0.041 32.542 32.500 0.003 0.000 0.716 156 K HN 0.668 nan 8.250 nan 0.000 0.439 157 T N -0.427 114.126 114.554 -0.002 0.000 2.893 157 T HA 0.252 4.601 4.350 -0.001 0.000 0.293 157 T C -0.617 174.076 174.700 -0.013 0.000 1.027 157 T CA -0.890 61.206 62.100 -0.007 0.000 0.988 157 T CB 1.014 69.878 68.868 -0.007 0.000 1.043 157 T HN 0.146 nan 8.240 nan 0.000 0.461 158 C N 3.475 122.765 119.300 -0.017 0.000 2.644 158 C HA 0.404 4.863 4.460 -0.001 0.000 0.417 158 C C 2.163 177.138 174.990 -0.024 0.000 1.304 158 C CA 0.080 59.085 59.018 -0.022 0.000 2.035 158 C CB 0.352 28.079 27.740 -0.020 0.000 2.673 158 C HN 1.037 nan 8.230 nan 0.000 0.602 159 S N 2.224 117.905 115.700 -0.032 0.000 2.535 159 S HA 0.258 4.727 4.470 -0.001 0.000 0.214 159 S C 0.093 174.661 174.600 -0.054 0.000 0.980 159 S CA 0.058 58.235 58.200 -0.039 0.000 0.907 159 S CB -0.194 62.981 63.200 -0.041 0.000 0.790 159 S HN 0.655 nan 8.310 nan 0.000 0.510 160 L N 1.174 122.361 121.223 -0.060 0.000 2.322 160 L HA 0.578 4.917 4.340 -0.001 0.000 0.269 160 L C -2.653 174.163 176.870 -0.091 0.000 1.012 160 L CA -2.973 51.809 54.840 -0.097 0.000 0.815 160 L CB 0.956 42.949 42.059 -0.111 0.000 1.295 160 L HN -0.133 nan 8.230 nan 0.000 0.438 161 P HA 0.023 nan 4.420 nan 0.000 0.264 161 P C -0.767 176.578 177.300 0.075 0.000 1.183 161 P CA 0.214 63.261 63.100 -0.089 0.000 0.763 161 P CB 0.328 31.801 31.700 -0.378 0.000 0.807 162 L N 2.750 124.095 121.223 0.203 0.000 2.349 162 L HA 0.095 4.434 4.340 -0.001 0.000 0.275 162 L C 1.629 178.707 176.870 0.346 0.000 1.115 162 L CA 0.113 55.071 54.840 0.197 0.000 0.820 162 L CB 0.591 42.710 42.059 0.100 0.000 1.135 162 L HN 0.446 nan 8.230 nan 0.000 0.445 163 T N 1.326 116.036 114.554 0.260 0.000 2.896 163 T HA 0.107 4.456 4.350 -0.001 0.000 0.263 163 T C 0.548 175.257 174.700 0.016 0.000 1.050 163 T CA 0.870 63.057 62.100 0.144 0.000 1.140 163 T CB 0.236 69.191 68.868 0.145 0.000 0.877 163 T HN 0.806 nan 8.240 nan 0.000 0.457 164 G N 0.009 108.817 108.800 0.013 0.000 2.673 164 G HA2 0.544 4.503 3.960 -0.001 0.000 0.292 164 G HA3 0.544 4.503 3.960 -0.001 0.000 0.292 164 G C -1.990 172.884 174.900 -0.043 0.000 1.450 164 G CA -0.681 44.402 45.100 -0.029 0.000 0.837 164 G HN 0.128 nan 8.290 nan 0.000 0.505 165 Q N 0.519 120.289 119.800 -0.052 0.000 2.325 165 Q HA 0.472 4.811 4.340 -0.001 0.000 0.262 165 Q C -0.144 175.803 176.000 -0.089 0.000 0.968 165 Q CA -0.569 55.199 55.803 -0.058 0.000 0.877 165 Q CB 0.483 29.200 28.738 -0.036 0.000 1.253 165 Q HN 0.558 nan 8.270 nan 0.000 0.448 166 K N 1.801 122.125 120.400 -0.126 0.000 3.257 166 K HA -0.181 4.138 4.320 -0.001 0.000 0.270 166 K C 0.380 176.853 176.600 -0.213 0.000 0.984 166 K CA 0.646 56.834 56.287 -0.165 0.000 0.739 166 K CB -1.741 30.702 32.500 -0.094 0.000 1.351 166 K HN 0.609 nan 8.250 nan 0.000 0.463 167 V N -4.165 115.589 119.914 -0.268 0.000 3.570 167 V HA 0.122 4.241 4.120 -0.001 0.000 0.257 167 V C 0.821 176.656 176.094 -0.433 0.000 1.272 167 V CA -0.088 62.043 62.300 -0.282 0.000 1.079 167 V CB 0.879 32.603 31.823 -0.165 0.000 0.829 167 V HN 0.051 nan 8.190 nan 0.000 0.454 168 V N 2.086 121.717 119.914 -0.472 0.000 2.455 168 V HA 0.258 4.377 4.120 -0.001 0.000 0.273 168 V C 1.299 177.183 176.094 -0.350 0.000 1.045 168 V CA 0.350 62.406 62.300 -0.408 0.000 0.976 168 V CB 0.261 31.788 31.823 -0.494 0.000 0.993 168 V HN 0.564 nan 8.190 nan 0.000 0.475 169 H N 3.027 122.137 119.070 0.066 0.000 2.431 169 H HA 0.222 4.778 4.556 -0.001 0.000 0.295 169 H C 1.202 176.730 175.328 0.333 0.000 1.038 169 H CA 0.683 56.843 56.048 0.186 0.000 1.360 169 H CB 0.340 30.167 29.762 0.108 0.000 1.433 169 H HN 0.515 nan 8.280 nan 0.000 0.536 170 R N 0.764 121.499 120.500 0.392 0.000 2.564 170 R HA 0.364 4.703 4.340 -0.001 0.000 0.284 170 R C -2.116 174.377 176.300 0.322 0.000 1.031 170 R CA -0.984 55.316 56.100 0.333 0.000 0.904 170 R CB 1.341 31.761 30.300 0.201 0.000 1.199 170 R HN 0.081 nan 8.270 nan 0.000 0.443 171 L N 6.395 127.839 121.223 0.367 0.000 2.313 171 L HA 0.587 4.926 4.340 -0.001 0.000 0.283 171 L C -1.086 175.925 176.870 0.235 0.000 1.013 171 L CA -0.590 54.441 54.840 0.317 0.000 0.816 171 L CB 1.556 43.861 42.059 0.411 0.000 1.236 171 L HN 0.737 nan 8.230 nan 0.000 0.419 172 I N 3.514 124.182 120.570 0.164 0.000 2.406 172 I HA 0.760 4.929 4.170 -0.001 0.000 0.290 172 I C 0.009 176.204 176.117 0.130 0.000 0.999 172 I CA 0.116 61.487 61.300 0.118 0.000 1.124 172 I CB 1.817 39.856 38.000 0.066 0.000 1.289 172 I HN 0.822 nan 8.210 nan 0.000 0.441 173 T N 1.125 115.772 114.554 0.154 0.000 2.876 173 T HA 0.376 4.725 4.350 -0.001 0.000 0.277 173 T C 0.673 175.439 174.700 0.111 0.000 0.997 173 T CA 0.011 62.217 62.100 0.178 0.000 0.966 173 T CB 1.037 70.126 68.868 0.368 0.000 1.312 173 T HN 0.693 nan 8.240 nan 0.000 0.598 174 D N -0.224 120.242 120.400 0.109 0.000 2.363 174 D HA 0.005 4.644 4.640 -0.001 0.000 0.220 174 D C 1.418 177.726 176.300 0.014 0.000 0.994 174 D CA 0.320 54.351 54.000 0.052 0.000 0.890 174 D CB -0.152 40.678 40.800 0.051 0.000 0.906 174 D HN 0.238 nan 8.370 nan 0.000 0.530 175 L N -0.175 121.058 121.223 0.017 0.000 2.547 175 L HA 0.492 4.831 4.340 -0.001 0.000 0.218 175 L C 0.868 177.668 176.870 -0.116 0.000 1.048 175 L CA 0.220 55.006 54.840 -0.090 0.000 0.859 175 L CB -0.064 41.835 42.059 -0.267 0.000 1.128 175 L HN 0.127 nan 8.230 nan 0.000 0.483 176 A N -1.312 121.469 122.820 -0.064 0.000 2.594 176 A HA 0.764 5.083 4.320 -0.001 0.000 0.291 176 A C -1.539 175.910 177.584 -0.224 0.000 1.105 176 A CA -0.457 51.437 52.037 -0.239 0.000 0.694 176 A CB 1.528 20.257 19.000 -0.452 0.000 1.291 176 A HN -0.223 nan 8.150 nan 0.000 0.410 177 V N 0.402 120.079 119.914 -0.395 0.000 2.555 177 V HA 0.685 4.804 4.120 -0.001 0.000 0.302 177 V C -1.261 174.515 176.094 -0.529 0.000 1.038 177 V CA -0.295 61.837 62.300 -0.279 0.000 0.887 177 V CB 1.107 32.836 31.823 -0.157 0.000 0.991 177 V HN 0.671 nan 8.190 nan 0.000 0.434 178 F N 1.468 121.349 119.950 -0.115 0.000 2.540 178 F HA 0.624 5.150 4.527 -0.001 0.000 0.317 178 F C -0.012 175.649 175.800 -0.231 0.000 1.104 178 F CA -0.661 57.193 58.000 -0.243 0.000 0.913 178 F CB 1.954 40.746 39.000 -0.348 0.000 1.170 178 F HN 0.404 nan 8.300 nan 0.000 0.450 179 D N 1.824 122.166 120.400 -0.097 0.000 2.198 179 D HA 0.481 5.120 4.640 -0.001 0.000 0.247 179 D C -1.105 175.042 176.300 -0.256 0.000 1.010 179 D CA -0.152 53.820 54.000 -0.048 0.000 0.880 179 D CB 1.543 42.351 40.800 0.013 0.000 1.209 179 D HN 0.102 nan 8.370 nan 0.000 0.451 180 F N 0.287 120.307 119.950 0.116 0.000 2.467 180 F HA 0.439 4.966 4.527 -0.001 0.000 0.336 180 F C -0.100 175.754 175.800 0.090 0.000 1.123 180 F CA -0.997 57.056 58.000 0.088 0.000 0.964 180 F CB 1.688 40.714 39.000 0.044 0.000 1.136 180 F HN -0.080 nan 8.300 nan 0.000 0.447 181 V N 1.387 121.433 119.914 0.219 0.000 2.398 181 V HA 0.394 4.513 4.120 -0.001 0.000 0.282 181 V C -0.326 175.848 176.094 0.134 0.000 1.014 181 V CA -1.319 61.077 62.300 0.161 0.000 0.838 181 V CB 0.871 32.761 31.823 0.111 0.000 1.018 181 V HN 0.849 nan 8.190 nan 0.000 0.432 182 N N 3.441 122.217 118.700 0.126 0.000 2.708 182 N HA -0.133 4.606 4.740 -0.001 0.000 0.255 182 N C 1.187 176.754 175.510 0.095 0.000 1.046 182 N CA 1.870 54.975 53.050 0.091 0.000 0.715 182 N CB -0.949 37.579 38.487 0.069 0.000 0.895 182 N HN 1.681 nan 8.380 nan 0.000 0.545 183 G N -0.537 108.335 108.800 0.120 0.000 2.299 183 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.237 183 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.237 183 G C 0.079 175.085 174.900 0.176 0.000 1.027 183 G CA 0.365 45.537 45.100 0.119 0.000 0.619 183 G HN 0.800 nan 8.290 nan 0.000 0.513 184 R N 0.642 121.243 120.500 0.168 0.000 2.404 184 R HA 0.758 5.097 4.340 -0.001 0.000 0.291 184 R C -0.059 176.322 176.300 0.135 0.000 1.025 184 R CA -0.765 55.420 56.100 0.142 0.000 0.991 184 R CB 1.087 31.446 30.300 0.098 0.000 1.053 184 R HN 0.331 nan 8.270 nan 0.000 0.479 185 M N 2.344 121.989 119.600 0.075 0.000 2.363 185 M HA 0.305 4.784 4.480 -0.001 0.000 0.343 185 M C -1.259 175.068 176.300 0.045 0.000 1.165 185 M CA -0.150 55.058 55.300 -0.152 0.000 1.046 185 M CB 2.215 34.694 32.600 -0.201 0.000 1.648 185 M HN 0.801 nan 8.290 nan 0.000 0.452 186 T N 4.845 119.402 114.554 0.005 0.000 2.928 186 T HA 0.387 4.736 4.350 -0.001 0.000 0.296 186 T C -1.248 173.491 174.700 0.066 0.000 1.000 186 T CA -0.615 61.550 62.100 0.107 0.000 0.989 186 T CB 1.421 70.314 68.868 0.043 0.000 1.005 186 T HN 0.644 nan 8.240 nan 0.000 0.442 187 L N 3.124 124.354 121.223 0.012 0.000 2.360 187 L HA 0.550 4.889 4.340 -0.001 0.000 0.276 187 L C 0.973 177.676 176.870 -0.279 0.000 1.121 187 L CA 0.937 55.539 54.840 -0.397 0.000 0.845 187 L CB 1.089 42.820 42.059 -0.547 0.000 1.143 187 L HN 0.732 nan 8.230 nan 0.000 0.452 188 T N 3.088 117.431 114.554 -0.351 0.000 2.989 188 T HA 0.336 4.685 4.350 -0.001 0.000 0.250 188 T C -0.024 174.563 174.700 -0.188 0.000 0.981 188 T CA 0.427 62.407 62.100 -0.200 0.000 0.980 188 T CB 0.191 68.976 68.868 -0.138 0.000 1.133 188 T HN 0.791 nan 8.240 nan 0.000 0.489 189 E N -0.103 119.947 120.200 -0.249 0.000 2.458 189 E HA 0.630 4.979 4.350 -0.001 0.000 0.278 189 E C -2.088 174.366 176.600 -0.243 0.000 1.004 189 E CA -0.969 55.314 56.400 -0.196 0.000 0.823 189 E CB 1.815 31.432 29.700 -0.139 0.000 1.396 189 E HN -0.071 nan 8.360 nan 0.000 0.463 190 L N 1.473 122.589 121.223 -0.178 0.000 2.431 190 L HA 0.267 4.606 4.340 -0.001 0.000 0.266 190 L C -0.527 176.270 176.870 -0.122 0.000 0.978 190 L CA -0.598 54.138 54.840 -0.174 0.000 0.822 190 L CB 1.956 43.920 42.059 -0.158 0.000 1.310 190 L HN 0.468 nan 8.230 nan 0.000 0.409 191 Q N 1.249 120.982 119.800 -0.111 0.000 2.407 191 Q HA 0.108 4.447 4.340 -0.001 0.000 0.214 191 Q C 0.024 175.983 176.000 -0.068 0.000 1.043 191 Q CA -0.415 55.343 55.803 -0.076 0.000 0.983 191 Q CB 0.710 29.412 28.738 -0.060 0.000 1.211 191 Q HN 0.519 nan 8.270 nan 0.000 0.564 192 D N 0.455 120.825 120.400 -0.051 0.000 2.123 192 D HA -0.104 4.535 4.640 -0.001 0.000 0.196 192 D C 1.645 177.918 176.300 -0.044 0.000 0.992 192 D CA 1.635 55.609 54.000 -0.044 0.000 0.833 192 D CB -0.269 40.511 40.800 -0.033 0.000 0.954 192 D HN 0.776 nan 8.370 nan 0.000 0.455 193 G N -0.056 108.717 108.800 -0.045 0.000 2.623 193 G HA2 0.071 4.030 3.960 -0.001 0.000 0.214 193 G HA3 0.071 4.030 3.960 -0.001 0.000 0.214 193 G C 0.663 175.533 174.900 -0.050 0.000 1.138 193 G CA 0.582 45.658 45.100 -0.041 0.000 0.794 193 G HN 0.290 nan 8.290 nan 0.000 0.535 194 V N -0.348 119.526 119.914 -0.067 0.000 2.612 194 V HA 0.814 4.933 4.120 -0.001 0.000 0.301 194 V C 0.095 176.135 176.094 -0.090 0.000 1.046 194 V CA -0.281 61.968 62.300 -0.084 0.000 0.946 194 V CB 1.160 32.914 31.823 -0.115 0.000 1.003 194 V HN 0.192 nan 8.190 nan 0.000 0.459 195 T N 0.776 115.277 114.554 -0.088 0.000 2.905 195 T HA 0.625 4.974 4.350 -0.001 0.000 0.283 195 T C 0.806 175.427 174.700 -0.131 0.000 1.031 195 T CA -0.517 61.527 62.100 -0.094 0.000 1.002 195 T CB 1.456 70.286 68.868 -0.063 0.000 1.200 195 T HN 0.396 nan 8.240 nan 0.000 0.560 196 I N 0.654 121.130 120.570 -0.157 0.000 2.226 196 I HA -0.066 4.103 4.170 -0.001 0.000 0.245 196 I C 2.737 178.670 176.117 -0.307 0.000 1.100 196 I CA 1.313 62.453 61.300 -0.267 0.000 1.374 196 I CB -0.766 37.063 38.000 -0.285 0.000 1.057 196 I HN 0.751 nan 8.210 nan 0.000 0.413 197 E N 0.488 120.606 120.200 -0.136 0.000 2.021 197 E HA -0.342 4.008 4.350 -0.001 0.000 0.200 197 E C 2.197 178.826 176.600 0.049 0.000 1.015 197 E CA 1.958 58.367 56.400 0.016 0.000 0.824 197 E CB -0.269 29.463 29.700 0.053 0.000 0.762 197 E HN 0.555 nan 8.360 nan 0.000 0.454 198 E N 0.266 120.468 120.200 0.003 0.000 2.108 198 E HA -0.234 4.115 4.350 -0.001 0.000 0.203 198 E C 2.080 178.692 176.600 0.019 0.000 1.022 198 E CA 1.902 58.304 56.400 0.003 0.000 0.823 198 E CB 0.051 29.724 29.700 -0.045 0.000 0.744 198 E HN 0.062 nan 8.360 nan 0.000 0.456 199 V N 0.303 120.206 119.914 -0.018 0.000 2.427 199 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 199 V C 1.945 178.253 176.094 0.357 0.000 1.051 199 V CA 1.644 63.969 62.300 0.042 0.000 1.048 199 V CB -0.730 31.041 31.823 -0.087 0.000 0.666 199 V HN 0.317 nan 8.190 nan 0.000 0.456 200 Y N 1.213 121.716 120.300 0.339 0.000 2.049 200 Y HA -0.215 4.334 4.550 -0.002 0.000 0.277 200 Y C 2.624 178.641 175.900 0.195 0.000 1.143 200 Y CA 1.366 59.648 58.100 0.304 0.000 1.115 200 Y CB -1.112 37.441 38.460 0.154 0.000 0.975 200 Y HN 0.308 nan 8.280 nan 0.000 0.487 201 E N -0.035 120.355 120.200 0.317 0.000 2.169 201 E HA -0.251 4.098 4.350 -0.001 0.000 0.202 201 E C 1.570 178.280 176.600 0.183 0.000 1.016 201 E CA 1.768 58.282 56.400 0.190 0.000 0.817 201 E CB -0.206 29.572 29.700 0.130 0.000 0.736 201 E HN 0.396 nan 8.360 nan 0.000 0.462 202 K N -0.013 120.511 120.400 0.206 0.000 2.410 202 K HA 0.100 4.420 4.320 -0.001 0.000 0.200 202 K C -0.408 176.407 176.600 0.359 0.000 1.023 202 K CA 0.184 56.602 56.287 0.218 0.000 1.149 202 K CB 0.962 33.524 32.500 0.103 0.000 0.859 202 K HN -0.066 nan 8.250 nan 0.000 0.514 203 T N 0.421 115.199 114.554 0.373 0.000 2.848 203 T HA 0.192 4.541 4.350 -0.001 0.000 0.285 203 T C 0.470 175.316 174.700 0.242 0.000 0.995 203 T CA -0.680 61.647 62.100 0.379 0.000 0.970 203 T CB 2.172 71.407 68.868 0.612 0.000 0.976 203 T HN 0.043 nan 8.240 nan 0.000 0.441 204 E N 1.335 121.620 120.200 0.142 0.000 2.216 204 E HA 0.174 4.523 4.350 -0.001 0.000 0.192 204 E C 1.193 177.831 176.600 0.063 0.000 0.973 204 E CA -0.016 56.432 56.400 0.079 0.000 0.851 204 E CB 0.230 29.957 29.700 0.044 0.000 0.804 204 E HN 0.724 nan 8.360 nan 0.000 0.477 205 A N 2.143 125.011 122.820 0.081 0.000 2.507 205 A HA -0.016 4.303 4.320 -0.001 0.000 0.235 205 A C -0.175 177.461 177.584 0.087 0.000 1.070 205 A CA 0.078 52.164 52.037 0.082 0.000 0.768 205 A CB 0.158 19.197 19.000 0.065 0.000 1.011 205 A HN -0.078 nan 8.150 nan 0.000 0.502 206 D N 0.417 120.833 120.400 0.026 0.000 2.264 206 D HA 0.587 5.226 4.640 -0.001 0.000 0.250 206 D C -0.621 175.716 176.300 0.062 0.000 1.113 206 D CA 0.573 54.525 54.000 -0.081 0.000 0.871 206 D CB 0.676 41.441 40.800 -0.058 0.000 1.167 206 D HN 0.367 nan 8.370 nan 0.000 0.447 207 F N -0.172 119.834 119.950 0.093 0.000 2.601 207 F HA 0.747 5.272 4.527 -0.002 0.000 0.309 207 F C -0.462 175.421 175.800 0.138 0.000 1.089 207 F CA -1.734 56.332 58.000 0.109 0.000 0.940 207 F CB 0.586 39.693 39.000 0.178 0.000 1.273 207 F HN 0.255 nan 8.300 nan 0.000 0.450 208 A N 1.800 124.805 122.820 0.310 0.000 2.425 208 A HA 0.537 4.856 4.320 -0.001 0.000 0.249 208 A C -0.308 177.489 177.584 0.355 0.000 1.084 208 A CA -0.192 51.992 52.037 0.245 0.000 0.781 208 A CB 0.676 19.763 19.000 0.146 0.000 1.019 208 A HN 1.641 nan 8.150 nan 0.000 0.490 209 V N 3.001 123.087 119.914 0.287 0.000 2.407 209 V HA 0.533 4.652 4.120 -0.001 0.000 0.278 209 V C 0.603 176.755 176.094 0.095 0.000 1.037 209 V CA 0.025 62.446 62.300 0.202 0.000 0.900 209 V CB 1.048 32.980 31.823 0.182 0.000 0.983 209 V HN 1.174 nan 8.190 nan 0.000 0.459 210 S N 3.956 119.681 115.700 0.041 0.000 2.559 210 S HA 0.011 4.480 4.470 -0.001 0.000 0.282 210 S C 1.047 175.655 174.600 0.013 0.000 1.336 210 S CA 0.695 58.904 58.200 0.016 0.000 1.037 210 S CB 1.066 64.254 63.200 -0.020 0.000 0.853 210 S HN 1.048 nan 8.310 nan 0.000 0.523 211 Q N 2.355 122.163 119.800 0.013 0.000 2.045 211 Q HA -0.027 4.312 4.340 -0.001 0.000 0.206 211 Q C 0.385 176.385 176.000 -0.001 0.000 0.991 211 Q CA 1.817 57.626 55.803 0.010 0.000 0.851 211 Q CB -0.238 28.506 28.738 0.010 0.000 0.911 211 Q HN 0.628 nan 8.270 nan 0.000 0.418 212 S N -1.333 114.360 115.700 -0.010 0.000 2.537 212 S HA 0.620 5.089 4.470 -0.001 0.000 0.301 212 S C -0.828 173.751 174.600 -0.036 0.000 1.092 212 S CA -0.910 57.278 58.200 -0.021 0.000 1.048 212 S CB 1.912 65.100 63.200 -0.019 0.000 1.053 212 S HN 0.104 nan 8.310 nan 0.000 0.501 213 V N 0.000 119.886 119.914 -0.047 0.000 2.409 213 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 213 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 213 V CB 0.000 31.770 31.823 -0.088 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556