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 3nzj_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.689 174.700 -0.018 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 T N 3.430 117.975 114.554 -0.016 0.000 2.890 2 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 2 T C -0.336 174.367 174.700 0.004 0.000 0.993 2 T CA -0.673 61.422 62.100 -0.008 0.000 0.979 2 T CB 0.327 69.185 68.868 -0.018 0.000 0.967 2 T HN 0.689 nan 8.240 nan 0.000 0.441 3 I N 1.038 121.619 120.570 0.018 0.000 2.608 3 I HA 0.945 5.115 4.170 -0.000 0.000 0.295 3 I C -0.595 175.551 176.117 0.049 0.000 1.049 3 I CA -1.418 59.901 61.300 0.032 0.000 1.063 3 I CB 2.063 40.085 38.000 0.037 0.000 1.248 3 I HN 0.443 nan 8.210 nan 0.000 0.424 4 V N 1.400 121.350 119.914 0.059 0.000 3.130 4 V HA 1.047 5.167 4.120 -0.000 0.000 0.310 4 V C -0.257 175.889 176.094 0.087 0.000 1.158 4 V CA -0.394 61.953 62.300 0.078 0.000 1.029 4 V CB 1.492 33.369 31.823 0.090 0.000 1.057 4 V HN 1.135 nan 8.190 nan 0.000 0.436 5 G N 0.590 109.451 108.800 0.102 0.000 2.687 5 G HA2 0.666 4.626 3.960 -0.000 0.000 0.301 5 G HA3 0.666 4.626 3.960 -0.000 0.000 0.301 5 G C -1.613 173.377 174.900 0.150 0.000 1.416 5 G CA -0.667 44.496 45.100 0.105 0.000 1.005 5 G HN 1.151 nan 8.290 nan 0.000 0.509 6 V N 2.751 122.778 119.914 0.187 0.000 2.577 6 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 6 V C -0.388 175.901 176.094 0.325 0.000 1.042 6 V CA -1.174 61.301 62.300 0.291 0.000 0.872 6 V CB 1.984 33.996 31.823 0.315 0.000 0.998 6 V HN 0.650 nan 8.190 nan 0.000 0.423 7 K N 4.432 125.055 120.400 0.372 0.000 2.205 7 K HA 0.611 4.931 4.320 -0.000 0.000 0.279 7 K C -0.691 176.150 176.600 0.401 0.000 1.027 7 K CA -0.060 56.402 56.287 0.291 0.000 0.932 7 K CB 1.640 34.331 32.500 0.318 0.000 1.032 7 K HN 0.632 nan 8.250 nan 0.000 0.466 8 F N -0.886 119.151 119.950 0.145 0.000 2.679 8 F HA 0.306 4.833 4.527 -0.000 0.000 0.341 8 F C 0.427 176.257 175.800 0.050 0.000 1.095 8 F CA -1.610 56.437 58.000 0.077 0.000 1.004 8 F CB -0.034 38.983 39.000 0.028 0.000 1.388 8 F HN 0.431 nan 8.300 nan 0.000 0.505 9 N N -0.400 118.444 118.700 0.241 0.000 2.775 9 N HA 0.024 4.763 4.740 -0.000 0.000 0.321 9 N C -2.555 172.945 175.510 -0.017 0.000 1.172 9 N CA -0.911 52.194 53.050 0.090 0.000 1.171 9 N CB -1.328 37.221 38.487 0.104 0.000 1.415 9 N HN 0.381 nan 8.380 nan 0.000 0.533 10 P HA 0.050 nan 4.420 nan 0.000 0.233 10 P C 0.484 177.834 177.300 0.083 0.000 1.576 10 P CA 0.323 63.468 63.100 0.074 0.000 0.962 10 P CB -0.208 31.530 31.700 0.063 0.000 1.859 11 G N -0.922 107.216 108.800 -1.104 0.000 3.257 11 G HA2 0.648 4.608 3.960 -0.000 0.000 0.205 11 G HA3 0.648 4.608 3.960 -0.000 0.000 0.205 11 G C -1.317 172.921 174.900 -1.104 0.000 1.234 11 G CA -0.459 43.991 45.100 -1.082 0.000 0.918 11 G HN 0.198 nan 8.290 nan 0.000 0.602 12 V N -1.394 118.207 119.914 -0.521 0.000 3.048 12 V HA 0.716 4.836 4.120 -0.000 0.000 0.303 12 V C -1.463 174.764 176.094 0.222 0.000 1.214 12 V CA -0.623 61.640 62.300 -0.062 0.000 0.984 12 V CB 1.902 33.684 31.823 -0.069 0.000 1.054 12 V HN 1.140 nan 8.190 nan 0.000 0.430 13 V N 7.046 127.113 119.914 0.255 0.000 2.876 13 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 13 V C -0.872 175.282 176.094 0.101 0.000 1.085 13 V CA -0.350 62.048 62.300 0.163 0.000 0.945 13 V CB 1.915 33.818 31.823 0.133 0.000 1.017 13 V HN 1.035 nan 8.190 nan 0.000 0.428 14 I N 3.700 124.303 120.570 0.055 0.000 2.730 14 I HA 1.047 5.217 4.170 -0.000 0.000 0.298 14 I C -0.519 175.616 176.117 0.030 0.000 1.089 14 I CA -0.745 60.592 61.300 0.062 0.000 1.041 14 I CB 2.026 40.082 38.000 0.093 0.000 1.235 14 I HN 0.897 nan 8.210 nan 0.000 0.423 15 A N 3.321 126.163 122.820 0.038 0.000 2.594 15 A HA 1.029 5.348 4.320 -0.000 0.000 0.291 15 A C -1.199 176.404 177.584 0.032 0.000 1.105 15 A CA -0.235 51.815 52.037 0.022 0.000 0.694 15 A CB 1.779 20.780 19.000 0.002 0.000 1.291 15 A HN 1.651 nan 8.150 nan 0.000 0.410 16 A N 0.447 123.281 122.820 0.024 0.000 2.610 16 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 16 A C -1.039 176.544 177.584 -0.002 0.000 1.086 16 A CA -0.068 51.977 52.037 0.014 0.000 0.677 16 A CB 0.856 19.866 19.000 0.016 0.000 1.278 16 A HN 1.163 nan 8.150 nan 0.000 0.414 17 D N -0.611 119.777 120.400 -0.020 0.000 2.447 17 D HA 0.363 5.003 4.640 -0.000 0.000 0.265 17 D C 0.603 176.889 176.300 -0.022 0.000 1.250 17 D CA 0.601 54.575 54.000 -0.043 0.000 1.046 17 D CB 0.863 41.620 40.800 -0.071 0.000 1.095 17 D HN 0.720 nan 8.370 nan 0.000 0.555 18 T N -3.773 110.763 114.554 -0.029 0.000 3.252 18 T HA 0.174 4.524 4.350 -0.000 0.000 0.286 18 T C 0.559 175.256 174.700 -0.006 0.000 1.013 18 T CA -0.728 61.368 62.100 -0.007 0.000 0.914 18 T CB -0.073 68.794 68.868 -0.001 0.000 1.131 18 T HN 0.443 nan 8.240 nan 0.000 0.529 19 R N 1.334 121.824 120.500 -0.016 0.000 2.254 19 R HA 0.579 4.919 4.340 -0.000 0.000 0.318 19 R C -0.827 175.475 176.300 0.002 0.000 1.031 19 R CA -0.241 55.854 56.100 -0.009 0.000 0.905 19 R CB 0.863 31.150 30.300 -0.021 0.000 1.050 19 R HN 0.200 nan 8.270 nan 0.000 0.456 20 S N 2.738 118.444 115.700 0.011 0.000 2.454 20 S HA 0.462 4.932 4.470 -0.000 0.000 0.306 20 S C -0.718 173.890 174.600 0.013 0.000 1.100 20 S CA -0.457 57.754 58.200 0.017 0.000 1.087 20 S CB 1.304 64.520 63.200 0.027 0.000 1.019 20 S HN 0.737 nan 8.310 nan 0.000 0.480 21 T N 2.065 116.626 114.554 0.012 0.000 2.906 21 T HA 0.581 4.931 4.350 -0.000 0.000 0.295 21 T C -1.334 173.372 174.700 0.010 0.000 1.075 21 T CA -0.863 61.243 62.100 0.009 0.000 1.005 21 T CB 1.620 70.491 68.868 0.006 0.000 1.136 21 T HN 0.581 nan 8.240 nan 0.000 0.498 22 Q N 1.556 121.361 119.800 0.009 0.000 2.464 22 Q HA 0.505 4.845 4.340 -0.000 0.000 0.256 22 Q C 0.769 176.773 176.000 0.006 0.000 1.020 22 Q CA -0.559 55.249 55.803 0.008 0.000 0.716 22 Q CB 1.239 29.982 28.738 0.008 0.000 1.230 22 Q HN 1.347 nan 8.270 nan 0.000 0.494 23 G N 3.964 112.767 108.800 0.005 0.000 2.556 23 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.283 23 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.283 23 G C -1.733 173.170 174.900 0.005 0.000 1.177 23 G CA -0.014 45.088 45.100 0.005 0.000 0.978 23 G HN 0.551 nan 8.290 nan 0.000 0.554 24 P HA 0.337 nan 4.420 nan 0.000 0.257 24 P C 0.140 177.444 177.300 0.008 0.000 1.281 24 P CA 0.256 63.360 63.100 0.007 0.000 0.826 24 P CB 0.090 31.794 31.700 0.007 0.000 1.237 25 I N 0.113 120.687 120.570 0.007 0.000 2.392 25 I HA 0.110 4.280 4.170 -0.000 0.000 0.295 25 I C 0.318 176.440 176.117 0.009 0.000 0.985 25 I CA -0.952 60.352 61.300 0.008 0.000 1.221 25 I CB 1.996 40.001 38.000 0.007 0.000 1.366 25 I HN -0.340 nan 8.210 nan 0.000 0.467 26 V N 6.540 126.459 119.914 0.009 0.000 2.405 26 V HA 0.271 4.391 4.120 -0.000 0.000 0.264 26 V C 1.050 177.151 176.094 0.011 0.000 1.048 26 V CA 0.204 62.511 62.300 0.010 0.000 0.966 26 V CB 0.525 32.354 31.823 0.011 0.000 1.015 26 V HN 1.007 nan 8.190 nan 0.000 0.477 27 A N 3.864 126.691 122.820 0.013 0.000 1.887 27 A HA 0.089 4.409 4.320 -0.000 0.000 0.212 27 A C 0.944 178.538 177.584 0.017 0.000 1.198 27 A CA 0.718 52.764 52.037 0.014 0.000 0.628 27 A CB 0.073 19.082 19.000 0.015 0.000 0.847 27 A HN 0.692 nan 8.150 nan 0.000 0.449 28 D N -0.975 119.437 120.400 0.019 0.000 2.549 28 D HA 0.356 4.996 4.640 -0.000 0.000 0.251 28 D C 0.084 176.394 176.300 0.018 0.000 1.153 28 D CA -0.362 53.651 54.000 0.022 0.000 0.861 28 D CB 1.283 42.100 40.800 0.029 0.000 1.207 28 D HN 0.117 nan 8.370 nan 0.000 0.543 29 K N 1.954 122.364 120.400 0.017 0.000 2.459 29 K HA 0.072 4.391 4.320 -0.000 0.000 0.193 29 K C 0.624 177.230 176.600 0.010 0.000 1.030 29 K CA 0.224 56.517 56.287 0.011 0.000 1.026 29 K CB 0.299 32.806 32.500 0.013 0.000 0.809 29 K HN 0.304 nan 8.250 nan 0.000 0.504 30 N N 0.984 119.694 118.700 0.018 0.000 2.639 30 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 30 N C -0.978 174.554 175.510 0.037 0.000 1.689 30 N CA -0.419 52.643 53.050 0.021 0.000 0.813 30 N CB 0.479 38.978 38.487 0.019 0.000 1.353 30 N HN 0.148 nan 8.380 nan 0.000 0.510 31 C N 0.350 119.675 119.300 0.041 0.000 2.382 31 C HA 0.876 5.336 4.460 -0.000 0.000 0.363 31 C C 1.021 176.056 174.990 0.076 0.000 1.213 31 C CA -0.468 58.587 59.018 0.062 0.000 2.363 31 C CB 0.323 28.100 27.740 0.062 0.000 2.397 31 C HN 0.484 nan 8.230 nan 0.000 0.573 32 A N 2.734 125.622 122.820 0.113 0.000 2.276 32 A HA 0.488 4.808 4.320 -0.000 0.000 0.300 32 A C 0.748 178.381 177.584 0.081 0.000 1.235 32 A CA -0.529 51.593 52.037 0.141 0.000 0.867 32 A CB 0.175 19.315 19.000 0.232 0.000 1.137 32 A HN 0.994 nan 8.150 nan 0.000 0.527 33 K N 1.663 122.063 120.400 -0.001 0.000 2.354 33 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 33 K C -0.559 175.791 176.600 -0.416 0.000 1.038 33 K CA -0.043 56.140 56.287 -0.173 0.000 1.052 33 K CB 0.125 32.588 32.500 -0.061 0.000 0.861 33 K HN 0.479 nan 8.250 nan 0.000 0.535 34 L N 2.757 123.890 121.223 -0.150 0.000 2.283 34 L HA 0.130 4.470 4.340 -0.000 0.000 0.287 34 L C -0.178 176.660 176.870 -0.054 0.000 1.073 34 L CA 0.218 55.050 54.840 -0.012 0.000 0.822 34 L CB 0.010 42.237 42.059 0.280 0.000 1.186 34 L HN 0.105 nan 8.230 nan 0.000 0.436 35 H N 3.003 122.134 119.070 0.101 0.000 2.616 35 H HA 0.474 5.029 4.556 -0.000 0.000 0.353 35 H C -0.300 174.795 175.328 -0.388 0.000 1.170 35 H CA -0.801 55.178 56.048 -0.115 0.000 1.212 35 H CB 1.591 31.296 29.762 -0.095 0.000 1.653 35 H HN 0.400 nan 8.280 nan 0.000 0.537 36 R N 1.993 122.145 120.500 -0.580 0.000 2.294 36 R HA 0.265 4.605 4.340 -0.000 0.000 0.319 36 R C 0.610 176.604 176.300 -0.509 0.000 0.984 36 R CA -0.349 55.122 56.100 -1.047 0.000 0.861 36 R CB 0.459 30.000 30.300 -1.264 0.000 1.104 36 R HN 0.562 nan 8.270 nan 0.000 0.451 37 I N 1.325 121.647 120.570 -0.413 0.000 2.556 37 I HA -0.015 4.154 4.170 -0.000 0.000 0.251 37 I C 0.676 176.670 176.117 -0.206 0.000 1.105 37 I CA 0.769 61.938 61.300 -0.218 0.000 1.436 37 I CB -0.034 37.894 38.000 -0.120 0.000 1.139 37 I HN 0.642 nan 8.210 nan 0.000 0.438 38 S N -1.042 114.520 115.700 -0.229 0.000 2.671 38 S HA 0.423 4.893 4.470 -0.000 0.000 0.277 38 S C -2.326 172.184 174.600 -0.149 0.000 1.165 38 S CA -1.082 57.034 58.200 -0.140 0.000 0.822 38 S CB 1.604 64.775 63.200 -0.049 0.000 1.150 38 S HN -0.261 nan 8.310 nan 0.000 0.479 39 P HA -0.114 nan 4.420 nan 0.000 0.218 39 P C 0.459 177.911 177.300 0.254 0.000 1.154 39 P CA 1.672 64.821 63.100 0.081 0.000 0.872 39 P CB 0.001 31.755 31.700 0.089 0.000 0.790 40 K N -2.061 118.460 120.400 0.200 0.000 2.414 40 K HA 0.183 4.503 4.320 -0.000 0.000 0.204 40 K C -0.396 176.392 176.600 0.313 0.000 1.026 40 K CA -0.212 56.254 56.287 0.298 0.000 1.108 40 K CB 0.636 33.250 32.500 0.190 0.000 0.855 40 K HN 0.045 nan 8.250 nan 0.000 0.517 41 I N 0.886 121.572 120.570 0.195 0.000 2.390 41 I HA 0.275 4.445 4.170 -0.000 0.000 0.283 41 I C -0.809 175.333 176.117 0.043 0.000 1.016 41 I CA -1.314 60.077 61.300 0.152 0.000 1.151 41 I CB 0.126 38.157 38.000 0.051 0.000 1.293 41 I HN -0.002 nan 8.210 nan 0.000 0.458 42 W N 5.342 126.664 121.300 0.037 0.000 2.578 42 W HA 0.722 5.381 4.660 -0.000 0.000 0.353 42 W C -0.112 176.430 176.519 0.038 0.000 1.088 42 W CA -0.343 57.016 57.345 0.023 0.000 1.235 42 W CB 1.641 31.106 29.460 0.009 0.000 1.362 42 W HN 0.423 nan 8.180 nan 0.000 0.592 43 C N 1.681 121.105 119.300 0.207 0.000 2.898 43 C HA 0.935 5.395 4.460 -0.000 0.000 0.304 43 C C -0.797 174.254 174.990 0.101 0.000 1.237 43 C CA -0.451 58.654 59.018 0.144 0.000 1.529 43 C CB 0.486 28.288 27.740 0.103 0.000 2.021 43 C HN 0.758 nan 8.230 nan 0.000 0.474 44 A N 2.383 125.252 122.820 0.083 0.000 2.455 44 A HA 0.909 5.229 4.320 -0.000 0.000 0.300 44 A C -0.457 177.165 177.584 0.064 0.000 1.040 44 A CA 0.154 52.205 52.037 0.025 0.000 0.697 44 A CB 1.334 20.356 19.000 0.037 0.000 1.265 44 A HN 1.594 nan 8.150 nan 0.000 0.407 45 G N -0.268 108.569 108.800 0.061 0.000 2.569 45 G HA2 0.882 4.842 3.960 -0.000 0.000 0.300 45 G HA3 0.882 4.842 3.960 -0.000 0.000 0.300 45 G C -0.600 174.350 174.900 0.084 0.000 1.269 45 G CA -0.011 45.149 45.100 0.100 0.000 0.959 45 G HN 1.772 nan 8.290 nan 0.000 0.478 46 A N -0.992 121.890 122.820 0.103 0.000 2.527 46 A HA 1.070 5.390 4.320 -0.000 0.000 0.293 46 A C 0.494 178.143 177.584 0.109 0.000 1.117 46 A CA 0.393 52.466 52.037 0.060 0.000 0.723 46 A CB 1.382 20.379 19.000 -0.006 0.000 1.313 46 A HN 2.695 nan 8.150 nan 0.000 0.411 47 G N -0.615 108.211 108.800 0.044 0.000 2.445 47 G HA2 0.095 4.055 3.960 -0.000 0.000 0.212 47 G HA3 0.095 4.055 3.960 -0.000 0.000 0.212 47 G C -0.022 174.929 174.900 0.085 0.000 1.217 47 G CA -0.155 44.996 45.100 0.085 0.000 1.002 47 G HN 1.587 nan 8.290 nan 0.000 0.574 48 T N 2.108 116.723 114.554 0.102 0.000 2.751 48 T HA 0.432 4.782 4.350 -0.000 0.000 0.279 48 T C 1.837 176.569 174.700 0.054 0.000 0.941 48 T CA 1.177 63.313 62.100 0.061 0.000 1.192 48 T CB 0.768 69.664 68.868 0.047 0.000 0.883 48 T HN 1.719 nan 8.240 nan 0.000 0.534 49 A N 4.260 127.109 122.820 0.047 0.000 1.903 49 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 49 A C 2.586 180.190 177.584 0.034 0.000 1.191 49 A CA 2.010 54.078 52.037 0.052 0.000 0.638 49 A CB -1.074 17.954 19.000 0.047 0.000 0.823 49 A HN 0.910 nan 8.150 nan 0.000 0.451 50 A N -0.576 122.252 122.820 0.013 0.000 1.933 50 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 50 A C 1.789 179.360 177.584 -0.021 0.000 1.175 50 A CA 1.931 53.961 52.037 -0.010 0.000 0.628 50 A CB -0.541 18.449 19.000 -0.016 0.000 0.814 50 A HN 0.500 nan 8.150 nan 0.000 0.444 51 D N -0.460 119.934 120.400 -0.010 0.000 2.117 51 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 51 D C 2.407 178.703 176.300 -0.007 0.000 0.982 51 D CA 2.154 56.142 54.000 -0.020 0.000 0.828 51 D CB -0.655 40.135 40.800 -0.017 0.000 0.967 51 D HN 0.618 nan 8.370 nan 0.000 0.464 52 T N -0.878 113.692 114.554 0.027 0.000 2.788 52 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 52 T C 1.878 176.584 174.700 0.009 0.000 1.044 52 T CA 1.494 63.626 62.100 0.053 0.000 1.139 52 T CB -0.099 68.841 68.868 0.121 0.000 0.867 52 T HN -0.042 nan 8.240 nan 0.000 0.454 53 E N 2.143 122.316 120.200 -0.044 0.000 2.047 53 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 53 E C 2.350 178.855 176.600 -0.159 0.000 0.987 53 E CA 1.451 57.737 56.400 -0.190 0.000 0.799 53 E CB -0.932 28.663 29.700 -0.175 0.000 0.752 53 E HN 0.603 nan 8.360 nan 0.000 0.449 54 A N 0.247 123.006 122.820 -0.101 0.000 1.898 54 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 54 A C 2.534 180.056 177.584 -0.103 0.000 1.181 54 A CA 1.514 53.492 52.037 -0.097 0.000 0.620 54 A CB -0.937 18.017 19.000 -0.077 0.000 0.819 54 A HN 0.247 nan 8.150 nan 0.000 0.442 55 V N -0.527 119.342 119.914 -0.076 0.000 2.515 55 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 55 V C 2.614 178.651 176.094 -0.094 0.000 1.058 55 V CA 2.676 64.930 62.300 -0.076 0.000 1.064 55 V CB -0.605 31.218 31.823 0.000 0.000 0.675 55 V HN 0.625 nan 8.190 nan 0.000 0.461 56 T N -0.658 113.846 114.554 -0.083 0.000 2.812 56 T HA -0.175 4.175 4.350 -0.000 0.000 0.264 56 T C 1.796 176.422 174.700 -0.125 0.000 1.042 56 T CA 1.649 63.698 62.100 -0.086 0.000 1.140 56 T CB -0.112 68.712 68.868 -0.072 0.000 0.870 56 T HN 0.573 nan 8.240 nan 0.000 0.445 57 Q N 0.013 119.726 119.800 -0.145 0.000 2.172 57 Q HA 0.030 4.370 4.340 -0.000 0.000 0.200 57 Q C 2.244 178.168 176.000 -0.126 0.000 0.964 57 Q CA 0.734 56.453 55.803 -0.140 0.000 0.855 57 Q CB -0.187 28.467 28.738 -0.140 0.000 0.918 57 Q HN 0.313 nan 8.270 nan 0.000 0.444 58 L N 0.455 121.595 121.223 -0.139 0.000 2.005 58 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 58 L C 1.892 178.673 176.870 -0.149 0.000 1.072 58 L CA 1.575 56.323 54.840 -0.153 0.000 0.744 58 L CB -0.360 41.567 42.059 -0.220 0.000 0.895 58 L HN 0.090 nan 8.230 nan 0.000 0.433 59 I N 0.277 120.752 120.570 -0.159 0.000 2.394 59 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 59 I C 2.452 178.506 176.117 -0.105 0.000 1.136 59 I CA 1.377 62.597 61.300 -0.133 0.000 1.425 59 I CB -1.329 36.599 38.000 -0.119 0.000 1.079 59 I HN 0.349 nan 8.210 nan 0.000 0.425 60 G N -1.159 107.577 108.800 -0.107 0.000 2.418 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 60 G C 1.824 176.675 174.900 -0.082 0.000 1.158 60 G CA 1.011 46.050 45.100 -0.102 0.000 0.771 60 G HN 0.426 nan 8.290 nan 0.000 0.545 61 S N 0.698 116.349 115.700 -0.082 0.000 2.368 61 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 61 S C 2.289 176.863 174.600 -0.044 0.000 1.030 61 S CA 1.611 59.774 58.200 -0.061 0.000 0.999 61 S CB -0.386 62.775 63.200 -0.065 0.000 0.844 61 S HN 0.372 nan 8.310 nan 0.000 0.459 62 N N 1.176 119.842 118.700 -0.056 0.000 2.244 62 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 62 N C 1.671 177.173 175.510 -0.013 0.000 1.016 62 N CA 0.838 53.864 53.050 -0.040 0.000 0.866 62 N CB -0.352 38.094 38.487 -0.068 0.000 0.980 62 N HN 0.368 nan 8.380 nan 0.000 0.430 63 I N 1.731 122.282 120.570 -0.032 0.000 2.252 63 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 63 I C 2.386 178.529 176.117 0.044 0.000 1.102 63 I CA 0.972 62.266 61.300 -0.009 0.000 1.385 63 I CB -0.915 37.060 38.000 -0.042 0.000 1.064 63 I HN 0.252 nan 8.210 nan 0.000 0.414 64 E N 0.900 121.108 120.200 0.013 0.000 2.051 64 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 64 E C 2.435 179.063 176.600 0.046 0.000 0.991 64 E CA 1.191 57.604 56.400 0.021 0.000 0.799 64 E CB -0.051 29.646 29.700 -0.006 0.000 0.748 64 E HN 0.410 nan 8.360 nan 0.000 0.449 65 L N 0.410 121.660 121.223 0.045 0.000 2.083 65 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 65 L C 2.895 179.825 176.870 0.099 0.000 1.083 65 L CA 1.409 56.284 54.840 0.059 0.000 0.752 65 L CB -0.720 41.360 42.059 0.035 0.000 0.899 65 L HN 0.386 nan 8.230 nan 0.000 0.433 66 H N -0.750 118.321 119.070 0.001 0.000 2.357 66 H HA -0.169 4.387 4.556 -0.000 0.000 0.301 66 H C 2.457 177.825 175.328 0.066 0.000 1.082 66 H CA 1.778 57.829 56.048 0.005 0.000 1.342 66 H CB 0.316 30.057 29.762 -0.035 0.000 1.389 66 H HN 0.232 nan 8.280 nan 0.000 0.511 67 S N -0.066 115.715 115.700 0.135 0.000 2.359 67 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 67 S C 2.245 176.865 174.600 0.033 0.000 1.035 67 S CA 1.065 59.313 58.200 0.080 0.000 1.018 67 S CB -0.249 63.000 63.200 0.081 0.000 0.876 67 S HN 0.255 nan 8.310 nan 0.000 0.448 68 L N 0.489 121.740 121.223 0.046 0.000 2.046 68 L HA 0.019 4.358 4.340 -0.000 0.000 0.208 68 L C 2.126 179.015 176.870 0.032 0.000 1.077 68 L CA 1.766 56.626 54.840 0.033 0.000 0.747 68 L CB -1.486 40.597 42.059 0.040 0.000 0.896 68 L HN 0.506 nan 8.230 nan 0.000 0.432 69 Y N 0.366 120.611 120.300 -0.091 0.000 2.242 69 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 69 Y C 2.503 178.316 175.900 -0.145 0.000 1.137 69 Y CA 1.899 59.931 58.100 -0.114 0.000 1.181 69 Y CB -0.132 38.249 38.460 -0.131 0.000 0.989 69 Y HN 0.353 nan 8.280 nan 0.000 0.527 70 T N -4.425 110.139 114.554 0.017 0.000 3.060 70 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 70 T C 0.912 175.586 174.700 -0.043 0.000 1.079 70 T CA 0.508 62.582 62.100 -0.043 0.000 1.013 70 T CB -0.362 68.423 68.868 -0.139 0.000 0.975 70 T HN 0.197 nan 8.240 nan 0.000 0.518 71 S N 0.785 116.463 115.700 -0.036 0.000 3.587 71 S HA -0.154 4.316 4.470 -0.000 0.000 0.337 71 S C 0.127 174.726 174.600 -0.002 0.000 1.119 71 S CA 0.557 58.743 58.200 -0.022 0.000 0.976 71 S CB -1.284 61.894 63.200 -0.036 0.000 0.922 71 S HN 0.775 nan 8.310 nan 0.000 0.503 72 R N 0.323 120.830 120.500 0.011 0.000 2.837 72 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 72 R C -0.601 175.730 176.300 0.051 0.000 0.993 72 R CA -1.058 55.062 56.100 0.032 0.000 0.931 72 R CB 0.870 31.194 30.300 0.041 0.000 1.206 72 R HN 0.093 nan 8.270 nan 0.000 0.474 73 E N 2.151 122.384 120.200 0.055 0.000 2.392 73 E HA 0.124 4.474 4.350 -0.000 0.000 0.264 73 E C -2.156 174.490 176.600 0.077 0.000 1.024 73 E CA -1.590 54.848 56.400 0.062 0.000 0.903 73 E CB 0.350 30.087 29.700 0.061 0.000 0.963 73 E HN 0.231 nan 8.360 nan 0.000 0.432 74 P HA 0.054 nan 4.420 nan 0.000 0.268 74 P C -0.358 176.975 177.300 0.056 0.000 1.205 74 P CA 0.394 63.536 63.100 0.071 0.000 0.771 74 P CB 0.565 32.293 31.700 0.046 0.000 0.858 75 R N 1.703 122.221 120.500 0.030 0.000 2.532 75 R HA 0.283 4.623 4.340 -0.000 0.000 0.295 75 R C 1.043 177.328 176.300 -0.025 0.000 0.968 75 R CA -0.872 55.230 56.100 0.003 0.000 0.916 75 R CB 1.159 31.447 30.300 -0.020 0.000 1.124 75 R HN 0.170 nan 8.270 nan 0.000 0.463 76 V N 2.169 122.069 119.914 -0.024 0.000 2.407 76 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 76 V C 2.254 178.339 176.094 -0.014 0.000 1.055 76 V CA 1.995 64.319 62.300 0.039 0.000 1.049 76 V CB -0.483 31.432 31.823 0.153 0.000 0.662 76 V HN 0.771 nan 8.190 nan 0.000 0.455 77 V N -2.539 117.302 119.914 -0.122 0.000 2.759 77 V HA -0.149 3.971 4.120 -0.000 0.000 0.256 77 V C 2.159 178.142 176.094 -0.185 0.000 1.080 77 V CA 2.110 64.291 62.300 -0.200 0.000 1.101 77 V CB -0.754 30.957 31.823 -0.187 0.000 0.698 77 V HN 0.457 nan 8.190 nan 0.000 0.477 78 S N 0.956 116.568 115.700 -0.148 0.000 2.377 78 S HA 0.146 4.616 4.470 -0.000 0.000 0.223 78 S C 2.274 176.778 174.600 -0.160 0.000 1.030 78 S CA 1.321 59.414 58.200 -0.178 0.000 0.970 78 S CB -0.390 62.679 63.200 -0.219 0.000 0.830 78 S HN 0.860 nan 8.310 nan 0.000 0.473 79 A N 1.218 123.970 122.820 -0.113 0.000 1.933 79 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 79 A C 2.089 179.619 177.584 -0.090 0.000 1.175 79 A CA 1.144 53.130 52.037 -0.085 0.000 0.628 79 A CB -0.625 18.354 19.000 -0.036 0.000 0.814 79 A HN 0.410 nan 8.150 nan 0.000 0.444 80 L N -0.699 120.446 121.223 -0.129 0.000 2.027 80 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 80 L C 2.539 179.304 176.870 -0.176 0.000 1.074 80 L CA 2.572 57.296 54.840 -0.194 0.000 0.745 80 L CB -0.594 41.198 42.059 -0.446 0.000 0.898 80 L HN 0.459 nan 8.230 nan 0.000 0.433 81 Q N -1.011 118.678 119.800 -0.185 0.000 2.084 81 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 81 Q C 2.141 178.081 176.000 -0.100 0.000 0.978 81 Q CA 2.205 57.918 55.803 -0.150 0.000 0.844 81 Q CB -0.189 28.456 28.738 -0.155 0.000 0.898 81 Q HN 0.534 nan 8.270 nan 0.000 0.426 82 M N -0.878 118.662 119.600 -0.100 0.000 2.132 82 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 82 M C 1.907 178.200 176.300 -0.011 0.000 1.065 82 M CA 1.161 56.421 55.300 -0.067 0.000 1.122 82 M CB -0.181 32.359 32.600 -0.101 0.000 1.365 82 M HN 0.211 nan 8.290 nan 0.000 0.411 83 L N 0.431 121.640 121.223 -0.022 0.000 2.017 83 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 83 L C 2.568 179.478 176.870 0.066 0.000 1.073 83 L CA 1.608 56.463 54.840 0.025 0.000 0.745 83 L CB -0.684 41.375 42.059 0.000 0.000 0.894 83 L HN 0.332 nan 8.230 nan 0.000 0.432 84 K N -0.288 120.121 120.400 0.015 0.000 2.097 84 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 84 K C 1.979 178.624 176.600 0.075 0.000 1.050 84 K CA 1.365 57.668 56.287 0.027 0.000 0.938 84 K CB -0.313 32.164 32.500 -0.038 0.000 0.718 84 K HN 0.265 nan 8.250 nan 0.000 0.442 85 Q N -0.392 119.440 119.800 0.054 0.000 2.172 85 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 85 Q C 1.961 178.059 176.000 0.162 0.000 0.964 85 Q CA 1.528 57.380 55.803 0.081 0.000 0.855 85 Q CB -0.124 28.627 28.738 0.022 0.000 0.918 85 Q HN 0.574 nan 8.270 nan 0.000 0.444 86 H N 0.384 119.499 119.070 0.075 0.000 2.333 86 H HA -0.036 4.519 4.556 -0.000 0.000 0.302 86 H C 1.730 177.174 175.328 0.194 0.000 1.075 86 H CA 1.457 57.580 56.048 0.126 0.000 1.348 86 H CB -0.089 29.722 29.762 0.082 0.000 1.393 86 H HN 0.111 nan 8.280 nan 0.000 0.509 87 L N -0.868 120.414 121.223 0.099 0.000 2.083 87 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 87 L C 2.243 179.123 176.870 0.017 0.000 1.083 87 L CA 1.283 56.130 54.840 0.012 0.000 0.752 87 L CB -0.535 41.530 42.059 0.011 0.000 0.899 87 L HN 0.277 nan 8.230 nan 0.000 0.433 88 F N 1.175 121.097 119.950 -0.047 0.000 2.134 88 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 88 F C 2.635 178.383 175.800 -0.088 0.000 1.097 88 F CA 1.822 59.792 58.000 -0.050 0.000 1.264 88 F CB -0.170 38.806 39.000 -0.040 0.000 1.001 88 F HN -0.104 nan 8.300 nan 0.000 0.479 89 K N -0.844 119.527 120.400 -0.048 0.000 2.160 89 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 89 K C 1.314 177.617 176.600 -0.495 0.000 1.047 89 K CA 1.766 57.897 56.287 -0.260 0.000 0.930 89 K CB -0.484 31.860 32.500 -0.261 0.000 0.720 89 K HN 0.388 nan 8.250 nan 0.000 0.450 90 Y N 1.997 122.149 120.300 -0.247 0.000 2.470 90 Y HA 0.088 4.638 4.550 -0.000 0.000 0.284 90 Y C 0.226 175.994 175.900 -0.220 0.000 1.188 90 Y CA -0.284 57.697 58.100 -0.199 0.000 1.269 90 Y CB -0.030 38.294 38.460 -0.227 0.000 1.094 90 Y HN 0.089 nan 8.280 nan 0.000 0.518 94 H N 0.422 119.391 119.070 -0.169 0.000 2.524 94 H HA 0.219 4.775 4.556 -0.000 0.000 0.282 94 H C 0.827 176.090 175.328 -0.108 0.000 1.016 94 H CA 0.480 56.474 56.048 -0.090 0.000 1.270 94 H CB 0.624 30.372 29.762 -0.023 0.000 1.394 94 H HN 0.268 nan 8.280 nan 0.000 0.568 95 I N 1.788 122.317 120.570 -0.068 0.000 2.282 95 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 95 I C 0.827 176.867 176.117 -0.128 0.000 1.090 95 I CA -0.426 60.802 61.300 -0.120 0.000 1.231 95 I CB 1.183 39.066 38.000 -0.195 0.000 1.434 95 I HN 0.035 nan 8.210 nan 0.000 0.487 96 G N 5.940 114.704 108.800 -0.060 0.000 2.991 96 G HA2 0.322 4.282 3.960 -0.000 0.000 0.262 96 G HA3 0.322 4.282 3.960 -0.000 0.000 0.262 96 G C 0.365 175.272 174.900 0.012 0.000 0.765 96 G CA -0.197 44.901 45.100 -0.002 0.000 2.051 96 G HN 0.668 nan 8.290 nan 0.000 0.602 97 A N 1.436 124.155 122.820 -0.168 0.000 2.271 97 A HA 0.748 5.068 4.320 -0.000 0.000 0.317 97 A C -1.189 176.223 177.584 -0.287 0.000 1.245 97 A CA -0.666 51.313 52.037 -0.096 0.000 0.857 97 A CB 0.825 19.792 19.000 -0.054 0.000 1.175 97 A HN 0.458 nan 8.150 nan 0.000 0.512 98 Y N 2.222 122.511 120.300 -0.018 0.000 2.350 98 Y HA 0.643 5.193 4.550 -0.000 0.000 0.338 98 Y C -0.161 175.737 175.900 -0.003 0.000 0.961 98 Y CA -0.516 57.554 58.100 -0.051 0.000 1.100 98 Y CB 1.838 40.216 38.460 -0.138 0.000 1.179 98 Y HN 0.564 nan 8.280 nan 0.000 0.454 99 L N 4.088 125.393 121.223 0.136 0.000 2.376 99 L HA 0.647 4.987 4.340 -0.000 0.000 0.258 99 L C -1.046 175.905 176.870 0.136 0.000 1.013 99 L CA -0.968 53.946 54.840 0.124 0.000 0.822 99 L CB 2.878 44.999 42.059 0.103 0.000 1.388 99 L HN 0.522 nan 8.230 nan 0.000 0.413 100 I N 2.022 122.667 120.570 0.124 0.000 2.410 100 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 100 I C -0.993 175.206 176.117 0.137 0.000 1.009 100 I CA -0.696 60.681 61.300 0.129 0.000 1.111 100 I CB 2.242 40.304 38.000 0.104 0.000 1.262 100 I HN 0.231 nan 8.210 nan 0.000 0.443 101 V N 6.999 127.012 119.914 0.165 0.000 2.459 101 V HA 0.903 5.023 4.120 -0.000 0.000 0.295 101 V C -0.402 175.792 176.094 0.166 0.000 1.029 101 V CA -0.055 62.351 62.300 0.176 0.000 0.874 101 V CB 1.588 33.526 31.823 0.191 0.000 0.985 101 V HN 0.811 nan 8.190 nan 0.000 0.438 102 A N 4.367 127.282 122.820 0.159 0.000 2.515 102 A HA 1.081 5.401 4.320 -0.000 0.000 0.296 102 A C -0.086 177.600 177.584 0.169 0.000 1.094 102 A CA -0.086 52.023 52.037 0.119 0.000 0.718 102 A CB 2.010 21.068 19.000 0.096 0.000 1.307 102 A HN 2.095 nan 8.150 nan 0.000 0.408 103 G N -1.347 107.536 108.800 0.139 0.000 2.328 103 G HA2 0.644 4.603 3.960 -0.000 0.000 0.295 103 G HA3 0.644 4.603 3.960 -0.000 0.000 0.295 103 G C -1.170 173.817 174.900 0.145 0.000 1.413 103 G CA 0.271 45.474 45.100 0.173 0.000 0.817 103 G HN 2.102 nan 8.290 nan 0.000 0.546 104 V N -1.653 118.346 119.914 0.142 0.000 2.823 104 V HA 0.979 5.099 4.120 -0.000 0.000 0.312 104 V C -0.009 176.172 176.094 0.144 0.000 1.072 104 V CA 0.321 62.689 62.300 0.113 0.000 0.937 104 V CB 1.772 33.621 31.823 0.044 0.000 1.013 104 V HN 1.274 nan 8.190 nan 0.000 0.430 105 D N 0.542 121.035 120.400 0.155 0.000 2.429 105 D HA 0.075 4.715 4.640 -0.000 0.000 0.108 105 D C 1.386 177.754 176.300 0.113 0.000 1.418 105 D CA 1.301 55.380 54.000 0.131 0.000 1.442 105 D CB -0.508 40.372 40.800 0.134 0.000 2.234 105 D HN 1.413 nan 8.370 nan 0.000 0.196 106 T N -1.935 112.696 114.554 0.127 0.000 7.416 106 T HA 0.022 4.372 4.350 -0.000 0.000 0.282 106 T C 1.221 176.006 174.700 0.142 0.000 1.069 106 T CA 2.633 64.819 62.100 0.144 0.000 2.306 106 T CB -1.829 67.142 68.868 0.172 0.000 2.707 106 T HN 1.812 nan 8.240 nan 0.000 1.230 107 G N -0.239 108.622 108.800 0.101 0.000 2.280 107 G HA2 0.383 4.343 3.960 -0.000 0.000 0.277 107 G HA3 0.383 4.343 3.960 -0.000 0.000 0.277 107 G C -0.446 174.301 174.900 -0.255 0.000 1.288 107 G CA 0.020 45.073 45.100 -0.077 0.000 1.075 107 G HN 1.794 nan 8.290 nan 0.000 0.480 108 S N -0.098 115.316 115.700 -0.477 0.000 2.565 108 S HA 0.851 5.321 4.470 -0.000 0.000 0.290 108 S C -0.493 173.563 174.600 -0.907 0.000 1.150 108 S CA -0.468 57.438 58.200 -0.491 0.000 1.058 108 S CB 1.585 64.581 63.200 -0.340 0.000 1.032 108 S HN 0.946 nan 8.310 nan 0.000 0.510 109 H N 0.952 119.920 119.070 -0.170 0.000 2.895 109 H HA 0.675 5.231 4.556 -0.000 0.000 0.373 109 H C -1.529 173.525 175.328 -0.458 0.000 1.174 109 H CA -0.800 55.029 56.048 -0.365 0.000 1.144 109 H CB 1.805 31.395 29.762 -0.286 0.000 1.793 109 H HN 0.582 nan 8.280 nan 0.000 0.551 110 L N 2.441 123.250 121.223 -0.691 0.000 2.516 110 L HA 0.490 4.830 4.340 -0.000 0.000 0.267 110 L C -2.004 174.447 176.870 -0.698 0.000 0.957 110 L CA -0.345 54.201 54.840 -0.491 0.000 0.860 110 L CB 0.966 42.859 42.059 -0.276 0.000 1.265 110 L HN 0.387 nan 8.230 nan 0.000 0.403 111 F N 1.531 121.493 119.950 0.019 0.000 2.613 111 F HA 0.812 5.339 4.527 -0.000 0.000 0.314 111 F C 0.047 175.865 175.800 0.029 0.000 1.075 111 F CA -0.591 57.411 58.000 0.005 0.000 0.945 111 F CB 2.448 41.451 39.000 0.005 0.000 1.310 111 F HN 0.462 nan 8.300 nan 0.000 0.467 112 S N 1.012 116.867 115.700 0.259 0.000 2.536 112 S HA 0.937 5.407 4.470 -0.000 0.000 0.298 112 S C -1.161 173.567 174.600 0.214 0.000 1.083 112 S CA -0.608 57.719 58.200 0.213 0.000 0.995 112 S CB 1.724 65.045 63.200 0.202 0.000 1.058 112 S HN 0.481 nan 8.310 nan 0.000 0.488 113 I N 2.101 122.815 120.570 0.241 0.000 2.582 113 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 113 I C -0.204 176.093 176.117 0.299 0.000 1.066 113 I CA -0.614 60.807 61.300 0.202 0.000 1.053 113 I CB 2.133 40.188 38.000 0.091 0.000 1.241 113 I HN 0.718 nan 8.210 nan 0.000 0.421 114 H N 2.947 122.009 119.070 -0.013 0.000 2.533 114 H HA 0.400 4.956 4.556 -0.000 0.000 0.343 114 H C 0.751 175.885 175.328 -0.324 0.000 1.160 114 H CA -0.668 55.314 56.048 -0.109 0.000 1.218 114 H CB 2.225 32.039 29.762 0.088 0.000 1.566 114 H HN 0.812 nan 8.280 nan 0.000 0.522 115 A N 1.584 123.951 122.820 -0.755 0.000 1.958 115 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 115 A C 1.595 178.971 177.584 -0.347 0.000 1.178 115 A CA 1.620 53.269 52.037 -0.647 0.000 0.642 115 A CB -0.635 17.844 19.000 -0.869 0.000 0.816 115 A HN 0.744 nan 8.150 nan 0.000 0.453 116 H N -1.853 117.152 119.070 -0.108 0.000 2.547 116 H HA 0.163 4.719 4.556 -0.000 0.000 0.272 116 H C 1.702 177.068 175.328 0.063 0.000 0.989 116 H CA 1.063 57.085 56.048 -0.043 0.000 1.214 116 H CB 0.193 29.952 29.762 -0.005 0.000 1.389 116 H HN 0.696 nan 8.280 nan 0.000 0.577 117 G N 1.006 109.897 108.800 0.152 0.000 2.175 117 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.182 117 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.182 117 G C 0.356 175.319 174.900 0.105 0.000 1.003 117 G CA 0.288 45.492 45.100 0.173 0.000 0.666 117 G HN 0.506 nan 8.290 nan 0.000 0.506 118 S N 0.190 115.939 115.700 0.081 0.000 2.616 118 S HA 0.836 5.306 4.470 -0.000 0.000 0.277 118 S C 0.150 174.724 174.600 -0.044 0.000 1.234 118 S CA 0.653 58.847 58.200 -0.011 0.000 1.028 118 S CB 2.168 65.337 63.200 -0.051 0.000 0.988 118 S HN 1.498 nan 8.310 nan 0.000 0.522 119 T N -0.763 113.745 114.554 -0.076 0.000 2.901 119 T HA 0.713 5.063 4.350 -0.000 0.000 0.293 119 T C -1.545 173.122 174.700 -0.056 0.000 1.084 119 T CA -0.818 61.246 62.100 -0.061 0.000 1.008 119 T CB 1.816 70.615 68.868 -0.116 0.000 1.170 119 T HN 0.615 nan 8.240 nan 0.000 0.509 120 D N -0.101 120.307 120.400 0.014 0.000 2.596 120 D HA 0.568 5.208 4.640 -0.000 0.000 0.234 120 D C -1.303 175.093 176.300 0.160 0.000 1.181 120 D CA -0.353 53.666 54.000 0.031 0.000 0.856 120 D CB 2.809 43.599 40.800 -0.016 0.000 1.498 120 D HN 0.577 nan 8.370 nan 0.000 0.446 121 V N -0.058 119.917 119.914 0.101 0.000 2.680 121 V HA 0.972 5.092 4.120 -0.000 0.000 0.309 121 V C -0.395 175.616 176.094 -0.139 0.000 1.052 121 V CA 0.048 62.397 62.300 0.080 0.000 0.908 121 V CB 1.452 33.364 31.823 0.149 0.000 1.001 121 V HN 0.691 nan 8.190 nan 0.000 0.431 122 G N 3.739 112.369 108.800 -0.284 0.000 2.550 122 G HA2 0.366 4.326 3.960 -0.000 0.000 0.293 122 G HA3 0.366 4.326 3.960 -0.000 0.000 0.293 122 G C -1.096 173.497 174.900 -0.513 0.000 1.402 122 G CA -0.153 44.709 45.100 -0.398 0.000 0.784 122 G HN 0.676 nan 8.290 nan 0.000 0.482 123 Y N -0.601 119.534 120.300 -0.277 0.000 2.503 123 Y HA 0.291 4.841 4.550 -0.000 0.000 0.278 123 Y C 0.445 176.313 175.900 -0.053 0.000 1.111 123 Y CA 0.618 58.642 58.100 -0.127 0.000 1.270 123 Y CB 0.547 38.936 38.460 -0.118 0.000 1.063 123 Y HN 0.525 nan 8.280 nan 0.000 0.548 124 Y N -1.533 118.632 120.300 -0.226 0.000 2.442 124 Y HA 0.718 5.268 4.550 -0.000 0.000 0.330 124 Y C -1.786 174.051 175.900 -0.105 0.000 1.100 124 Y CA -2.465 55.538 58.100 -0.161 0.000 1.034 124 Y CB 0.511 38.802 38.460 -0.283 0.000 1.285 124 Y HN -0.228 nan 8.280 nan 0.000 0.440 125 L N 3.343 124.582 121.223 0.027 0.000 2.415 125 L HA 0.917 5.257 4.340 -0.000 0.000 0.256 125 L C -0.617 176.294 176.870 0.068 0.000 1.010 125 L CA -1.062 53.778 54.840 -0.001 0.000 0.826 125 L CB 2.806 44.861 42.059 -0.006 0.000 1.405 125 L HN 0.884 nan 8.230 nan 0.000 0.410 126 S N 0.993 116.729 115.700 0.060 0.000 2.564 126 S HA 0.910 5.380 4.470 -0.000 0.000 0.274 126 S C -1.201 173.429 174.600 0.050 0.000 1.124 126 S CA -0.769 57.469 58.200 0.064 0.000 0.869 126 S CB 2.142 65.384 63.200 0.070 0.000 1.105 126 S HN 0.547 nan 8.310 nan 0.000 0.472 127 L N 0.579 121.823 121.223 0.035 0.000 2.479 127 L HA 0.843 5.183 4.340 -0.000 0.000 0.255 127 L C 0.333 177.194 176.870 -0.015 0.000 1.026 127 L CA -0.151 54.693 54.840 0.007 0.000 0.842 127 L CB 2.038 44.110 42.059 0.022 0.000 1.444 127 L HN 1.399 nan 8.230 nan 0.000 0.409 128 G N 0.297 109.061 108.800 -0.060 0.000 2.592 128 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.684 128 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.684 128 G C 0.469 175.333 174.900 -0.060 0.000 1.291 128 G CA -0.037 45.024 45.100 -0.064 0.000 0.891 128 G HN 0.906 nan 8.290 nan 0.000 0.544 129 S N -1.071 114.597 115.700 -0.053 0.000 2.400 129 S HA 0.061 4.531 4.470 -0.000 0.000 0.232 129 S C 2.327 176.915 174.600 -0.020 0.000 1.025 129 S CA 2.094 60.270 58.200 -0.039 0.000 0.993 129 S CB -0.290 62.891 63.200 -0.032 0.000 0.808 129 S HN 2.174 nan 8.310 nan 0.000 0.478 130 G N 0.764 109.556 108.800 -0.014 0.000 3.026 130 G HA2 0.110 4.070 3.960 -0.000 0.000 0.208 130 G HA3 0.110 4.070 3.960 -0.000 0.000 0.208 130 G C 1.164 176.069 174.900 0.009 0.000 1.169 130 G CA 0.437 45.537 45.100 -0.001 0.000 0.788 130 G HN 0.532 nan 8.290 nan 0.000 0.533 131 S N 0.281 115.983 115.700 0.003 0.000 2.368 131 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 131 S C 2.337 176.954 174.600 0.030 0.000 1.044 131 S CA 1.380 59.589 58.200 0.014 0.000 1.062 131 S CB -0.157 63.042 63.200 -0.001 0.000 0.931 131 S HN 0.195 nan 8.310 nan 0.000 0.440 132 L N 1.447 122.685 121.223 0.025 0.000 2.093 132 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 132 L C 2.796 179.692 176.870 0.043 0.000 1.085 132 L CA 1.596 56.456 54.840 0.034 0.000 0.755 132 L CB -1.093 40.982 42.059 0.026 0.000 0.904 132 L HN 0.414 nan 8.230 nan 0.000 0.435 133 A N -0.552 122.293 122.820 0.042 0.000 1.873 133 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 133 A C 2.508 180.130 177.584 0.063 0.000 1.186 133 A CA 1.674 53.743 52.037 0.054 0.000 0.616 133 A CB -0.927 18.106 19.000 0.055 0.000 0.823 133 A HN 0.362 nan 8.150 nan 0.000 0.442 134 A N -1.078 121.777 122.820 0.059 0.000 1.902 134 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 134 A C 2.162 179.800 177.584 0.090 0.000 1.181 134 A CA 2.255 54.335 52.037 0.072 0.000 0.623 134 A CB -0.467 18.571 19.000 0.062 0.000 0.818 134 A HN 0.551 nan 8.150 nan 0.000 0.443 135 M N 0.105 119.757 119.600 0.087 0.000 2.296 135 M HA 0.099 4.579 4.480 -0.000 0.000 0.265 135 M C 2.003 178.358 176.300 0.092 0.000 1.064 135 M CA 1.262 56.629 55.300 0.110 0.000 1.109 135 M CB -0.629 32.029 32.600 0.096 0.000 1.396 135 M HN 0.365 nan 8.290 nan 0.000 0.430 136 A N -0.944 121.916 122.820 0.067 0.000 1.902 136 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 136 A C 2.148 179.748 177.584 0.026 0.000 1.181 136 A CA 1.913 53.977 52.037 0.045 0.000 0.623 136 A CB -1.113 17.913 19.000 0.042 0.000 0.818 136 A HN 0.352 nan 8.150 nan 0.000 0.443 137 V N 0.184 120.132 119.914 0.056 0.000 2.307 137 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 137 V C 2.567 178.692 176.094 0.052 0.000 1.045 137 V CA 1.911 64.255 62.300 0.073 0.000 1.024 137 V CB -0.779 31.129 31.823 0.142 0.000 0.651 137 V HN 0.575 nan 8.190 nan 0.000 0.449 138 L N -0.370 120.897 121.223 0.074 0.000 2.079 138 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 138 L C 2.604 179.413 176.870 -0.101 0.000 1.081 138 L CA 1.385 56.239 54.840 0.023 0.000 0.752 138 L CB -0.671 41.453 42.059 0.107 0.000 0.896 138 L HN 0.330 nan 8.230 nan 0.000 0.433 139 E N -0.324 119.868 120.200 -0.013 0.000 2.347 139 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 139 E C 2.238 178.805 176.600 -0.056 0.000 1.008 139 E CA 0.752 57.152 56.400 0.000 0.000 0.852 139 E CB 0.150 29.895 29.700 0.074 0.000 0.783 139 E HN 0.406 nan 8.360 nan 0.000 0.505 140 S N -0.410 115.198 115.700 -0.153 0.000 2.456 140 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 140 S C 1.372 175.716 174.600 -0.426 0.000 1.035 140 S CA 0.305 58.306 58.200 -0.331 0.000 0.940 140 S CB 0.164 63.044 63.200 -0.533 0.000 0.799 140 S HN 0.338 nan 8.310 nan 0.000 0.508 141 H N -2.119 116.960 119.070 0.015 0.000 3.058 141 H HA 0.206 4.762 4.556 -0.000 0.000 0.258 141 H C 0.126 175.443 175.328 -0.018 0.000 1.015 141 H CA -0.643 55.403 56.048 -0.002 0.000 1.210 141 H CB -0.185 29.577 29.762 0.001 0.000 1.481 141 H HN 0.365 nan 8.280 nan 0.000 0.492 142 W N 4.379 125.599 121.300 -0.133 0.000 2.148 142 W HA 0.206 4.866 4.660 -0.000 0.000 0.347 142 W C 0.157 176.586 176.519 -0.150 0.000 1.288 142 W CA 0.514 57.727 57.345 -0.220 0.000 1.252 142 W CB 0.535 29.634 29.460 -0.602 0.000 1.156 142 W HN 0.061 nan 8.180 nan 0.000 0.580 143 K N 3.336 123.022 120.400 -1.191 0.000 2.575 143 K HA 0.325 4.644 4.320 -0.000 0.000 0.279 143 K C -1.386 174.142 176.600 -1.787 0.000 0.969 143 K CA -1.108 54.516 56.287 -1.105 0.000 0.868 143 K CB 1.368 33.572 32.500 -0.493 0.000 1.457 143 K HN 0.555 nan 8.250 nan 0.000 0.426 144 Q N 0.865 119.966 119.800 -1.166 0.000 2.373 144 Q HA 0.064 4.404 4.340 -0.000 0.000 0.255 144 Q C -0.787 174.952 176.000 -0.436 0.000 0.980 144 Q CA 0.745 56.101 55.803 -0.745 0.000 0.882 144 Q CB 0.440 28.985 28.738 -0.322 0.000 1.249 144 Q HN 0.659 nan 8.270 nan 0.000 0.438 145 D N 1.598 121.838 120.400 -0.266 0.000 2.737 145 D HA -0.189 4.451 4.640 -0.000 0.000 0.243 145 D C -1.033 175.189 176.300 -0.131 0.000 1.109 145 D CA 0.628 54.546 54.000 -0.136 0.000 0.702 145 D CB -1.109 39.623 40.800 -0.112 0.000 1.068 145 D HN 0.434 nan 8.370 nan 0.000 0.432 146 L N 0.309 121.460 121.223 -0.121 0.000 2.436 146 L HA 0.291 4.630 4.340 -0.000 0.000 0.265 146 L C 1.731 178.610 176.870 0.016 0.000 1.168 146 L CA -0.092 54.692 54.840 -0.094 0.000 0.815 146 L CB 0.797 42.802 42.059 -0.090 0.000 1.109 146 L HN 0.119 nan 8.230 nan 0.000 0.462 147 T N -2.219 112.303 114.554 -0.054 0.000 2.902 147 T HA 0.177 4.526 4.350 -0.000 0.000 0.280 147 T C 0.895 175.432 174.700 -0.272 0.000 0.992 147 T CA -0.805 61.253 62.100 -0.071 0.000 1.015 147 T CB 1.450 70.267 68.868 -0.085 0.000 1.044 147 T HN 0.674 nan 8.240 nan 0.000 0.520 148 K N 0.497 120.623 120.400 -0.457 0.000 2.059 148 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 148 K C 1.838 178.103 176.600 -0.560 0.000 1.050 148 K CA 2.144 57.850 56.287 -0.969 0.000 0.927 148 K CB -0.241 31.889 32.500 -0.617 0.000 0.714 148 K HN 0.690 nan 8.250 nan 0.000 0.447 149 E N 0.640 120.657 120.200 -0.305 0.000 2.106 149 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 149 E C 1.844 178.347 176.600 -0.162 0.000 0.984 149 E CA 1.501 57.783 56.400 -0.195 0.000 0.806 149 E CB 0.048 29.675 29.700 -0.121 0.000 0.750 149 E HN 0.430 nan 8.360 nan 0.000 0.458 150 E N 0.136 120.241 120.200 -0.157 0.000 2.106 150 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 150 E C 2.030 178.568 176.600 -0.104 0.000 0.984 150 E CA 0.891 57.221 56.400 -0.117 0.000 0.806 150 E CB -0.136 29.496 29.700 -0.114 0.000 0.750 150 E HN 0.268 nan 8.360 nan 0.000 0.458 151 A N 1.552 124.284 122.820 -0.146 0.000 1.898 151 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 151 A C 2.148 179.681 177.584 -0.084 0.000 1.181 151 A CA 0.962 52.956 52.037 -0.073 0.000 0.620 151 A CB -0.391 18.561 19.000 -0.079 0.000 0.819 151 A HN 0.106 nan 8.150 nan 0.000 0.442 152 I N -0.204 120.260 120.570 -0.177 0.000 2.226 152 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 152 I C 2.400 178.469 176.117 -0.079 0.000 1.100 152 I CA 1.448 62.637 61.300 -0.184 0.000 1.374 152 I CB -1.084 36.757 38.000 -0.264 0.000 1.057 152 I HN 0.275 nan 8.210 nan 0.000 0.413 153 K N 0.880 121.256 120.400 -0.040 0.000 2.002 153 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 153 K C 2.175 178.787 176.600 0.019 0.000 1.048 153 K CA 1.166 57.458 56.287 0.009 0.000 0.930 153 K CB -0.739 31.748 32.500 -0.021 0.000 0.714 153 K HN 0.143 nan 8.250 nan 0.000 0.438 154 L N 1.173 122.403 121.223 0.012 0.000 2.012 154 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 154 L C 2.246 179.166 176.870 0.082 0.000 1.073 154 L CA 2.371 57.245 54.840 0.057 0.000 0.748 154 L CB -0.999 41.110 42.059 0.085 0.000 0.891 154 L HN 0.201 nan 8.230 nan 0.000 0.431 155 A N -1.833 121.028 122.820 0.068 0.000 1.877 155 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 155 A C 2.530 180.146 177.584 0.054 0.000 1.186 155 A CA 2.014 54.092 52.037 0.068 0.000 0.620 155 A CB -1.190 17.835 19.000 0.043 0.000 0.822 155 A HN 0.529 nan 8.150 nan 0.000 0.443 156 S N -0.523 115.206 115.700 0.048 0.000 2.382 156 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 156 S C 1.657 176.305 174.600 0.080 0.000 1.027 156 S CA 1.641 59.891 58.200 0.083 0.000 0.991 156 S CB -0.492 62.811 63.200 0.172 0.000 0.823 156 S HN 0.562 nan 8.310 nan 0.000 0.469 157 D N 1.226 121.675 120.400 0.082 0.000 2.144 157 D HA 0.050 4.690 4.640 -0.000 0.000 0.200 157 D C 2.169 178.529 176.300 0.099 0.000 0.978 157 D CA 1.194 55.250 54.000 0.093 0.000 0.833 157 D CB -0.563 40.288 40.800 0.084 0.000 0.961 157 D HN 0.455 nan 8.370 nan 0.000 0.470 158 A N 0.807 123.683 122.820 0.095 0.000 1.902 158 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 158 A C 2.302 179.919 177.584 0.055 0.000 1.181 158 A CA 0.830 52.922 52.037 0.091 0.000 0.623 158 A CB -0.570 18.489 19.000 0.100 0.000 0.818 158 A HN 0.191 nan 8.150 nan 0.000 0.443 159 I N -0.655 119.934 120.570 0.032 0.000 2.315 159 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 159 I C 2.646 178.714 176.117 -0.082 0.000 1.117 159 I CA 1.222 62.513 61.300 -0.015 0.000 1.404 159 I CB -0.779 37.211 38.000 -0.016 0.000 1.071 159 I HN 0.493 nan 8.210 nan 0.000 0.419 160 Q N 0.804 120.563 119.800 -0.068 0.000 2.124 160 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 160 Q C 2.489 178.422 176.000 -0.112 0.000 0.977 160 Q CA 1.722 57.414 55.803 -0.185 0.000 0.850 160 Q CB -0.187 28.576 28.738 0.040 0.000 0.901 160 Q HN 0.545 nan 8.270 nan 0.000 0.429 161 A N 0.892 123.750 122.820 0.062 0.000 1.908 161 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 161 A C 2.241 179.862 177.584 0.062 0.000 1.181 161 A CA 1.842 53.954 52.037 0.125 0.000 0.627 161 A CB -1.131 17.935 19.000 0.111 0.000 0.818 161 A HN 0.500 nan 8.150 nan 0.000 0.445 162 G N -0.326 108.469 108.800 -0.008 0.000 2.394 162 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 162 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 162 G C 1.506 176.356 174.900 -0.084 0.000 1.165 162 G CA 1.009 46.093 45.100 -0.027 0.000 0.784 162 G HN 0.439 nan 8.290 nan 0.000 0.535 163 I N -0.491 119.940 120.570 -0.232 0.000 2.163 163 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 163 I C 2.591 178.554 176.117 -0.255 0.000 1.085 163 I CA 1.382 62.452 61.300 -0.383 0.000 1.347 163 I CB -0.200 37.337 38.000 -0.771 0.000 1.044 163 I HN 0.348 nan 8.210 nan 0.000 0.408 164 W N 0.294 121.607 121.300 0.020 0.000 2.443 164 W HA -0.080 4.580 4.660 -0.000 0.000 0.296 164 W C 2.204 178.733 176.519 0.016 0.000 1.202 164 W CA 0.468 57.823 57.345 0.017 0.000 1.312 164 W CB -0.458 29.013 29.460 0.018 0.000 1.120 164 W HN 0.079 nan 8.180 nan 0.000 0.536 165 N N -0.871 117.963 118.700 0.224 0.000 2.356 165 N HA -0.031 4.709 4.740 -0.000 0.000 0.178 165 N C -0.416 175.143 175.510 0.082 0.000 1.075 165 N CA 0.351 53.484 53.050 0.139 0.000 0.889 165 N CB 0.139 38.698 38.487 0.120 0.000 0.999 165 N HN -0.089 nan 8.380 nan 0.000 0.464 166 D N 0.076 120.510 120.400 0.057 0.000 2.303 166 D HA 0.196 4.836 4.640 -0.000 0.000 0.236 166 D C 0.761 177.075 176.300 0.024 0.000 1.068 166 D CA -0.390 53.629 54.000 0.030 0.000 0.830 166 D CB 1.078 41.886 40.800 0.012 0.000 1.109 166 D HN -0.080 nan 8.370 nan 0.000 0.496 167 L N 3.013 124.251 121.223 0.025 0.000 2.275 167 L HA 0.067 4.407 4.340 -0.000 0.000 0.215 167 L C 2.141 179.016 176.870 0.008 0.000 1.119 167 L CA 1.042 55.895 54.840 0.022 0.000 0.790 167 L CB -0.151 41.921 42.059 0.022 0.000 0.919 167 L HN 0.614 nan 8.230 nan 0.000 0.443 168 G N -1.224 107.576 108.800 0.001 0.000 2.848 168 G HA2 0.018 3.978 3.960 -0.000 0.000 0.208 168 G HA3 0.018 3.978 3.960 -0.000 0.000 0.208 168 G C 0.414 175.306 174.900 -0.014 0.000 1.152 168 G CA 0.081 45.177 45.100 -0.007 0.000 0.789 168 G HN 0.279 nan 8.290 nan 0.000 0.531 169 S N -1.638 114.049 115.700 -0.021 0.000 2.599 169 S HA 0.869 5.339 4.470 -0.000 0.000 0.287 169 S C 0.039 174.599 174.600 -0.066 0.000 1.105 169 S CA -0.072 58.102 58.200 -0.043 0.000 0.899 169 S CB 2.421 65.588 63.200 -0.054 0.000 1.100 169 S HN 0.730 nan 8.310 nan 0.000 0.482 170 G N -0.192 108.550 108.800 -0.096 0.000 2.321 170 G HA2 0.548 4.508 3.960 -0.000 0.000 0.296 170 G HA3 0.548 4.508 3.960 -0.000 0.000 0.296 170 G C -0.360 174.458 174.900 -0.137 0.000 1.287 170 G CA 0.267 45.285 45.100 -0.136 0.000 0.846 170 G HN 1.112 nan 8.290 nan 0.000 0.508 171 S N -1.000 114.618 115.700 -0.136 0.000 4.151 171 S HA -0.242 4.228 4.470 -0.000 0.000 0.617 171 S C 0.721 175.246 174.600 -0.124 0.000 1.878 171 S CA 1.575 59.717 58.200 -0.096 0.000 4.245 171 S CB -1.560 61.611 63.200 -0.048 0.000 0.205 171 S HN 1.141 nan 8.310 nan 0.000 0.468 172 N N 0.382 119.033 118.700 -0.082 0.000 2.530 172 N HA 0.657 5.397 4.740 -0.000 0.000 0.283 172 N C -1.331 174.140 175.510 -0.065 0.000 1.238 172 N CA -0.713 52.295 53.050 -0.070 0.000 0.971 172 N CB 1.030 39.495 38.487 -0.036 0.000 1.195 172 N HN 0.322 nan 8.380 nan 0.000 0.583 173 V N 0.755 120.651 119.914 -0.030 0.000 2.487 173 V HA 0.345 4.465 4.120 -0.000 0.000 0.298 173 V C -1.032 175.086 176.094 0.041 0.000 1.028 173 V CA -0.693 61.611 62.300 0.006 0.000 0.860 173 V CB 1.493 33.343 31.823 0.046 0.000 0.991 173 V HN 0.592 nan 8.190 nan 0.000 0.427 174 D N 2.720 123.135 120.400 0.024 0.000 2.252 174 D HA 0.772 5.412 4.640 -0.000 0.000 0.245 174 D C -0.636 175.659 176.300 -0.009 0.000 1.009 174 D CA -0.131 53.873 54.000 0.006 0.000 0.870 174 D CB 2.470 43.296 40.800 0.043 0.000 1.251 174 D HN 0.283 nan 8.370 nan 0.000 0.460 175 V N 0.346 120.212 119.914 -0.079 0.000 3.078 175 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 175 V C -0.867 175.149 176.094 -0.130 0.000 1.138 175 V CA -0.773 61.448 62.300 -0.133 0.000 1.007 175 V CB 2.619 34.246 31.823 -0.327 0.000 1.045 175 V HN 0.762 nan 8.190 nan 0.000 0.432 176 C N 3.029 122.245 119.300 -0.141 0.000 2.607 176 C HA 0.757 5.217 4.460 -0.000 0.000 0.350 176 C C -0.879 173.997 174.990 -0.191 0.000 1.101 176 C CA -0.218 58.653 59.018 -0.244 0.000 1.282 176 C CB 0.537 28.005 27.740 -0.453 0.000 1.825 176 C HN 0.719 nan 8.230 nan 0.000 0.460 177 V N 7.333 127.141 119.914 -0.176 0.000 2.427 177 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 177 V C -0.010 176.075 176.094 -0.015 0.000 1.034 177 V CA -0.252 62.019 62.300 -0.047 0.000 0.893 177 V CB 1.568 33.356 31.823 -0.058 0.000 0.982 177 V HN 0.900 nan 8.190 nan 0.000 0.452 178 M N 4.190 123.840 119.600 0.084 0.000 2.085 178 M HA 0.452 4.932 4.480 -0.000 0.000 0.309 178 M C -0.475 175.882 176.300 0.094 0.000 0.947 178 M CA -0.014 55.327 55.300 0.068 0.000 0.918 178 M CB 1.738 34.377 32.600 0.064 0.000 1.504 178 M HN 0.703 nan 8.290 nan 0.000 0.420 179 E N 2.666 122.931 120.200 0.108 0.000 2.191 179 E HA 0.348 4.698 4.350 -0.000 0.000 0.274 179 E C 0.727 177.346 176.600 0.031 0.000 0.948 179 E CA -0.591 55.870 56.400 0.100 0.000 0.802 179 E CB 1.281 31.090 29.700 0.182 0.000 1.137 179 E HN 0.637 nan 8.360 nan 0.000 0.397 180 I N 2.963 123.522 120.570 -0.020 0.000 2.143 180 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 180 I C 1.641 177.769 176.117 0.019 0.000 1.068 180 I CA 2.190 63.481 61.300 -0.015 0.000 1.326 180 I CB -0.956 37.024 38.000 -0.034 0.000 1.028 180 I HN 0.743 nan 8.210 nan 0.000 0.412 181 G N 0.332 109.151 108.800 0.031 0.000 3.159 181 G HA2 0.085 4.045 3.960 -0.000 0.000 0.232 181 G HA3 0.085 4.045 3.960 -0.000 0.000 0.232 181 G C 0.807 175.732 174.900 0.042 0.000 1.116 181 G CA -0.193 44.928 45.100 0.035 0.000 0.767 181 G HN 0.301 nan 8.290 nan 0.000 0.547 182 K N 0.069 120.498 120.400 0.049 0.000 2.307 182 K HA 0.422 4.742 4.320 -0.000 0.000 0.239 182 K C -1.204 175.432 176.600 0.060 0.000 1.083 182 K CA -1.004 55.314 56.287 0.051 0.000 0.913 182 K CB 0.858 33.388 32.500 0.049 0.000 1.322 182 K HN -0.183 nan 8.250 nan 0.000 0.514 183 D N 0.568 121.004 120.400 0.060 0.000 2.344 183 D HA 0.239 4.879 4.640 -0.000 0.000 0.244 183 D C -0.506 175.835 176.300 0.068 0.000 1.134 183 D CA -0.041 54.003 54.000 0.074 0.000 0.930 183 D CB 1.007 41.850 40.800 0.071 0.000 1.175 183 D HN 0.543 nan 8.370 nan 0.000 0.437 184 A N 1.422 124.295 122.820 0.088 0.000 2.401 184 A HA 0.371 4.691 4.320 -0.000 0.000 0.259 184 A C 0.021 177.584 177.584 -0.035 0.000 1.103 184 A CA -0.440 51.611 52.037 0.024 0.000 0.789 184 A CB 0.050 19.090 19.000 0.067 0.000 1.035 184 A HN 0.560 nan 8.150 nan 0.000 0.491 185 E N 1.914 122.055 120.200 -0.098 0.000 2.155 185 E HA 0.411 4.761 4.350 -0.000 0.000 0.264 185 E C -1.478 175.024 176.600 -0.163 0.000 0.886 185 E CA -0.637 55.711 56.400 -0.088 0.000 0.752 185 E CB 1.204 30.875 29.700 -0.050 0.000 1.133 185 E HN 0.538 nan 8.360 nan 0.000 0.414 186 Y N 4.968 125.075 120.300 -0.321 0.000 2.350 186 Y HA 0.371 4.921 4.550 -0.000 0.000 0.340 186 Y C -1.210 174.587 175.900 -0.172 0.000 1.006 186 Y CA -0.818 57.054 58.100 -0.381 0.000 1.166 186 Y CB 0.454 38.675 38.460 -0.398 0.000 1.168 186 Y HN 0.606 nan 8.280 nan 0.000 0.502 190 N N 2.929 121.572 118.700 -0.096 0.000 2.725 190 N HA -0.269 4.471 4.740 -0.000 0.000 0.251 190 N C 0.021 175.525 175.510 -0.010 0.000 1.031 190 N CA 1.234 54.261 53.050 -0.038 0.000 0.720 190 N CB -1.464 36.998 38.487 -0.041 0.000 0.930 190 N HN 0.705 nan 8.380 nan 0.000 0.543 191 Y N -0.222 120.010 120.300 -0.113 0.000 2.384 191 Y HA 0.037 4.587 4.550 -0.000 0.000 0.289 191 Y C 0.492 176.354 175.900 -0.063 0.000 1.152 191 Y CA 1.185 59.228 58.100 -0.094 0.000 1.258 191 Y CB 0.339 38.741 38.460 -0.097 0.000 0.979 191 Y HN 0.342 nan 8.280 nan 0.000 0.549 192 L N 0.387 121.554 121.223 -0.094 0.000 2.455 192 L HA 0.338 4.678 4.340 -0.000 0.000 0.264 192 L C -0.780 176.047 176.870 -0.071 0.000 0.968 192 L CA -0.559 54.195 54.840 -0.143 0.000 0.827 192 L CB 2.374 44.383 42.059 -0.084 0.000 1.317 192 L HN 0.018 nan 8.230 nan 0.000 0.407 193 T N -1.748 112.769 114.554 -0.062 0.000 3.418 193 T HA 0.326 4.676 4.350 -0.000 0.000 0.315 193 T C -2.000 172.703 174.700 0.005 0.000 1.447 193 T CA -0.913 61.169 62.100 -0.030 0.000 1.641 193 T CB 0.708 69.558 68.868 -0.029 0.000 0.904 193 T HN 0.440 nan 8.240 nan 0.000 0.640 194 P HA 0.289 nan 4.420 nan 0.000 0.261 194 P C -0.306 177.110 177.300 0.194 0.000 1.352 194 P CA -0.204 62.980 63.100 0.139 0.000 0.891 194 P CB 0.263 32.115 31.700 0.253 0.000 1.383 195 N N 0.384 119.144 118.700 0.101 0.000 2.644 195 N HA 0.140 4.880 4.740 -0.000 0.000 0.313 195 N C -0.596 174.952 175.510 0.065 0.000 1.863 195 N CA -0.177 52.939 53.050 0.109 0.000 0.918 195 N CB 1.582 40.108 38.487 0.065 0.000 1.320 195 N HN -0.081 nan 8.380 nan 0.000 0.490 196 V N 1.163 121.111 119.914 0.056 0.000 2.555 196 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 196 V C 1.226 177.344 176.094 0.040 0.000 1.044 196 V CA -0.521 61.802 62.300 0.037 0.000 1.026 196 V CB 1.161 33.001 31.823 0.027 0.000 0.981 196 V HN 0.245 nan 8.190 nan 0.000 0.480 197 R N 4.593 125.113 120.500 0.034 0.000 2.449 197 R HA 0.075 4.415 4.340 -0.000 0.000 0.296 197 R C 0.556 176.874 176.300 0.030 0.000 1.047 197 R CA -0.254 55.867 56.100 0.034 0.000 1.018 197 R CB 0.446 30.765 30.300 0.032 0.000 0.962 197 R HN 0.954 nan 8.270 nan 0.000 0.428 198 E N 3.058 123.275 120.200 0.030 0.000 2.408 198 E HA -0.047 4.303 4.350 -0.000 0.000 0.259 198 E C -0.604 176.010 176.600 0.024 0.000 1.110 198 E CA -0.475 55.940 56.400 0.024 0.000 0.929 198 E CB 0.649 30.362 29.700 0.021 0.000 0.971 198 E HN 0.570 nan 8.360 nan 0.000 0.438 199 E N 1.622 121.833 120.200 0.018 0.000 2.414 199 E HA -0.044 4.306 4.350 -0.000 0.000 0.263 199 E C -0.450 176.164 176.600 0.024 0.000 1.000 199 E CA -0.132 56.279 56.400 0.018 0.000 0.914 199 E CB 0.661 30.366 29.700 0.008 0.000 0.948 199 E HN 0.302 nan 8.360 nan 0.000 0.444 200 K N 2.999 123.420 120.400 0.035 0.000 2.258 200 K HA -0.056 4.264 4.320 -0.000 0.000 0.264 200 K C 0.747 177.362 176.600 0.026 0.000 1.007 200 K CA -0.149 56.171 56.287 0.055 0.000 0.941 200 K CB 0.637 33.201 32.500 0.106 0.000 0.966 200 K HN 0.490 nan 8.250 nan 0.000 0.480 201 Q N 1.316 121.137 119.800 0.036 0.000 2.364 201 Q HA -0.059 4.281 4.340 -0.000 0.000 0.207 201 Q C -0.166 175.802 176.000 -0.053 0.000 0.970 201 Q CA 1.512 57.317 55.803 0.003 0.000 0.888 201 Q CB 0.245 28.998 28.738 0.025 0.000 0.951 201 Q HN 0.388 nan 8.270 nan 0.000 0.469 202 K N -1.788 118.547 120.400 -0.108 0.000 2.548 202 K HA 0.436 4.756 4.320 -0.000 0.000 0.282 202 K C -1.579 174.745 176.600 -0.461 0.000 1.006 202 K CA -0.624 55.482 56.287 -0.302 0.000 0.892 202 K CB 1.817 34.071 32.500 -0.410 0.000 1.499 202 K HN -0.104 nan 8.250 nan 0.000 0.433 203 S N 1.042 116.437 115.700 -0.507 0.000 2.451 203 S HA 0.391 4.861 4.470 -0.000 0.000 0.301 203 S C -0.634 173.569 174.600 -0.662 0.000 1.116 203 S CA -0.471 57.478 58.200 -0.419 0.000 1.093 203 S CB 0.376 63.445 63.200 -0.218 0.000 1.017 203 S HN 0.543 nan 8.310 nan 0.000 0.482 204 Y N 2.592 122.791 120.300 -0.167 0.000 2.532 204 Y HA 0.347 4.897 4.550 -0.000 0.000 0.283 204 Y C 1.071 176.681 175.900 -0.482 0.000 1.181 204 Y CA -0.341 57.562 58.100 -0.328 0.000 1.256 204 Y CB 0.012 38.322 38.460 -0.249 0.000 1.112 204 Y HN 0.532 nan 8.280 nan 0.000 0.521 205 K N 1.086 121.364 120.400 -0.202 0.000 2.472 205 K HA 0.066 4.386 4.320 -0.000 0.000 0.280 205 K C -0.958 175.531 176.600 -0.185 0.000 1.028 205 K CA 0.102 56.329 56.287 -0.099 0.000 1.045 205 K CB 0.169 32.642 32.500 -0.044 0.000 0.902 205 K HN 0.014 nan 8.250 nan 0.000 0.478 206 F N 5.385 125.360 119.950 0.042 0.000 2.379 206 F HA 0.289 4.816 4.527 -0.000 0.000 0.332 206 F C -1.312 174.500 175.800 0.020 0.000 1.096 206 F CA -2.002 56.019 58.000 0.035 0.000 1.105 206 F CB 0.645 39.669 39.000 0.039 0.000 1.189 206 F HN 0.503 nan 8.300 nan 0.000 0.515 207 P HA 0.150 nan 4.420 nan 0.000 0.271 207 P C -0.684 176.686 177.300 0.116 0.000 1.220 207 P CA -0.364 62.804 63.100 0.114 0.000 0.768 207 P CB 0.615 32.365 31.700 0.083 0.000 0.848 208 R N 1.485 122.033 120.500 0.080 0.000 2.638 208 R HA 0.255 4.595 4.340 -0.000 0.000 0.268 208 R C 1.412 177.738 176.300 0.044 0.000 1.006 208 R CA 1.046 57.181 56.100 0.059 0.000 1.088 208 R CB -0.458 29.867 30.300 0.042 0.000 0.950 208 R HN 0.882 nan 8.270 nan 0.000 0.419 209 G N 1.301 110.118 108.800 0.028 0.000 2.175 209 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 209 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 209 G C 0.930 175.837 174.900 0.011 0.000 0.982 209 G CA 0.424 45.534 45.100 0.016 0.000 0.641 209 G HN 0.610 nan 8.290 nan 0.000 0.527 210 T N 1.121 115.686 114.554 0.019 0.000 2.833 210 T HA 0.066 4.416 4.350 -0.000 0.000 0.269 210 T C 1.363 176.034 174.700 -0.049 0.000 1.054 210 T CA 1.806 63.911 62.100 0.008 0.000 1.135 210 T CB -0.101 68.793 68.868 0.043 0.000 0.869 210 T HN 0.515 nan 8.240 nan 0.000 0.466 211 T N 2.567 117.076 114.554 -0.076 0.000 2.771 211 T HA 0.598 4.948 4.350 -0.000 0.000 0.291 211 T C 0.007 174.677 174.700 -0.049 0.000 0.954 211 T CA -0.704 61.343 62.100 -0.088 0.000 1.045 211 T CB 1.206 70.005 68.868 -0.116 0.000 0.917 211 T HN 0.257 nan 8.240 nan 0.000 0.484 212 A N 3.800 126.595 122.820 -0.042 0.000 2.451 212 A HA 0.520 4.840 4.320 -0.000 0.000 0.266 212 A C 0.161 177.729 177.584 -0.026 0.000 1.119 212 A CA -0.413 51.608 52.037 -0.027 0.000 0.786 212 A CB 0.044 19.031 19.000 -0.022 0.000 1.061 212 A HN 0.694 nan 8.150 nan 0.000 0.503 213 V N 4.225 124.127 119.914 -0.019 0.000 2.547 213 V HA 0.268 4.388 4.120 -0.000 0.000 0.299 213 V C 0.989 177.076 176.094 -0.012 0.000 1.040 213 V CA -0.274 62.016 62.300 -0.017 0.000 0.913 213 V CB 1.619 33.434 31.823 -0.014 0.000 0.992 213 V HN 0.943 nan 8.190 nan 0.000 0.449 214 L N 2.449 123.665 121.223 -0.011 0.000 2.388 214 L HA 0.380 4.720 4.340 -0.000 0.000 0.209 214 L C 0.780 177.645 176.870 -0.007 0.000 1.061 214 L CA 0.609 55.444 54.840 -0.009 0.000 0.834 214 L CB 0.281 42.335 42.059 -0.009 0.000 1.029 214 L HN 0.621 nan 8.230 nan 0.000 0.473 215 K N -0.004 120.392 120.400 -0.007 0.000 2.568 215 K HA 0.344 4.664 4.320 -0.000 0.000 0.273 215 K C -1.570 175.027 176.600 -0.005 0.000 0.951 215 K CA -0.564 55.720 56.287 -0.005 0.000 0.854 215 K CB 2.653 35.150 32.500 -0.005 0.000 1.424 215 K HN -0.135 nan 8.250 nan 0.000 0.427 216 E N 1.037 121.235 120.200 -0.004 0.000 2.393 216 E HA 0.617 4.967 4.350 -0.000 0.000 0.273 216 E C -1.920 174.679 176.600 -0.002 0.000 0.918 216 E CA -0.719 55.679 56.400 -0.003 0.000 0.773 216 E CB 1.988 31.687 29.700 -0.003 0.000 1.275 216 E HN 0.722 nan 8.360 nan 0.000 0.451 217 S N 1.373 117.072 115.700 -0.002 0.000 2.597 217 S HA 0.397 4.867 4.470 -0.000 0.000 0.274 217 S C -1.294 173.306 174.600 -0.000 0.000 1.132 217 S CA -0.890 57.309 58.200 -0.001 0.000 0.835 217 S CB 0.227 63.426 63.200 -0.001 0.000 1.092 217 S HN 0.338 nan 8.310 nan 0.000 0.457 218 I N 1.558 122.128 120.570 0.000 0.000 2.472 218 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 218 I C -0.134 175.983 176.117 0.001 0.000 1.016 218 I CA -0.426 60.875 61.300 0.001 0.000 1.348 218 I CB 1.390 39.390 38.000 0.001 0.000 1.417 218 I HN 0.594 nan 8.210 nan 0.000 0.521 219 V N 4.733 124.647 119.914 0.001 0.000 2.483 219 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 219 V C -0.036 176.059 176.094 0.001 0.000 1.035 219 V CA -0.889 61.411 62.300 0.001 0.000 0.896 219 V CB 1.631 33.455 31.823 0.001 0.000 0.986 219 V HN 0.742 nan 8.190 nan 0.000 0.447 220 N N 4.152 122.853 118.700 0.001 0.000 2.408 220 N HA 0.280 5.020 4.740 -0.000 0.000 0.257 220 N C 0.501 176.011 175.510 0.001 0.000 1.064 220 N CA -0.239 52.812 53.050 0.001 0.000 0.952 220 N CB 0.663 39.150 38.487 0.001 0.000 1.093 220 N HN 0.535 nan 8.380 nan 0.000 0.490 221 I N 1.250 121.821 120.570 0.002 0.000 2.729 221 I HA 0.056 4.225 4.170 -0.000 0.000 0.256 221 I C 0.491 176.609 176.117 0.002 0.000 1.115 221 I CA 0.209 61.510 61.300 0.002 0.000 1.446 221 I CB -0.768 37.233 38.000 0.003 0.000 1.176 221 I HN 0.444 nan 8.210 nan 0.000 0.446 222 C N 2.769 122.070 119.300 0.002 0.000 2.662 222 C HA 0.106 4.566 4.460 -0.000 0.000 0.420 222 C C 0.763 175.754 174.990 0.002 0.000 1.314 222 C CA -0.758 58.261 59.018 0.002 0.000 1.963 222 C CB -0.343 27.398 27.740 0.002 0.000 2.686 222 C HN 0.508 nan 8.230 nan 0.000 0.609 223 D N 0.000 120.401 120.400 0.001 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.800 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683