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 1uf5_1_B DATA FIRST_RESID 1 DATA SEQUENCE TRQMILAVGQ QGPIARAETR EQVVVRLLDM LTKAASRGAN FIVFPELALT DATA SEQUENCE TFFPRWHFTD EAELDSFYET EMPGPVVRPL FEKAAELGIG FNLGYAELVV DATA SEQUENCE EGGVKRRFNT SILVDKSGKI VGKYRKIHLP GHKEYEAYRP FQHLEKRYFE DATA SEQUENCE PGDLGFPVYD VDAAKMGMFI ANDRRWPEAW RVMGLRGAEI ICGGYNTPTH DATA SEQUENCE NPPVPQHDHL TSFHHLLSMQ AGSYQNGAWS AAAGKAGMEE NCMLLGHSCI DATA SEQUENCE VAPTGEIVAL TTTLEDEVIT AAVDLDRCRE LREHIFNFKQ HRQPQHYGLI DATA SEQUENCE AEL 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 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.872 68.868 0.006 0.000 0.612 2 R N 0.932 121.429 120.500 -0.005 0.000 3.336 2 R HA -0.144 4.196 4.340 0.000 0.000 0.260 2 R C -0.637 175.644 176.300 -0.032 0.000 1.032 2 R CA 0.807 56.899 56.100 -0.013 0.000 0.693 2 R CB -2.313 27.990 30.300 0.005 0.000 1.134 2 R HN 0.730 nan 8.270 nan 0.000 0.433 3 Q N 0.158 119.932 119.800 -0.043 0.000 2.351 3 Q HA 0.828 5.168 4.340 0.000 0.000 0.273 3 Q C 0.322 176.268 176.000 -0.089 0.000 1.077 3 Q CA -0.771 54.989 55.803 -0.073 0.000 0.843 3 Q CB 2.267 30.976 28.738 -0.047 0.000 1.367 3 Q HN 0.359 nan 8.270 nan 0.000 0.449 4 M N -1.088 118.434 119.600 -0.130 0.000 2.949 4 M HA 0.570 5.050 4.480 0.000 0.000 0.270 4 M C -1.853 174.367 176.300 -0.134 0.000 1.221 4 M CA -0.876 54.356 55.300 -0.113 0.000 0.818 4 M CB 1.519 34.047 32.600 -0.120 0.000 1.635 4 M HN 0.491 nan 8.290 nan 0.000 0.492 5 I N 2.352 122.870 120.570 -0.086 0.000 2.410 5 I HA 0.451 4.622 4.170 0.000 0.000 0.286 5 I C -1.412 174.676 176.117 -0.048 0.000 1.009 5 I CA -0.906 60.349 61.300 -0.075 0.000 1.111 5 I CB 1.952 39.929 38.000 -0.038 0.000 1.262 5 I HN 0.563 nan 8.210 nan 0.000 0.443 6 L N 7.112 128.295 121.223 -0.066 0.000 2.325 6 L HA 0.851 5.191 4.340 0.000 0.000 0.279 6 L C -0.242 176.642 176.870 0.023 0.000 1.054 6 L CA 0.109 54.948 54.840 -0.002 0.000 0.804 6 L CB 1.405 43.441 42.059 -0.039 0.000 1.200 6 L HN 0.683 nan 8.230 nan 0.000 0.436 7 A N 4.149 126.992 122.820 0.039 0.000 2.423 7 A HA 0.861 5.181 4.320 0.000 0.000 0.304 7 A C -1.543 176.036 177.584 -0.008 0.000 1.104 7 A CA -0.589 51.452 52.037 0.006 0.000 0.757 7 A CB 1.835 20.814 19.000 -0.035 0.000 1.313 7 A HN 0.509 nan 8.150 nan 0.000 0.423 8 V N 0.407 120.323 119.914 0.003 0.000 2.588 8 V HA 0.663 4.784 4.120 0.000 0.000 0.304 8 V C 0.503 176.598 176.094 0.003 0.000 1.042 8 V CA -0.018 62.286 62.300 0.007 0.000 0.877 8 V CB 2.084 33.962 31.823 0.092 0.000 0.996 8 V HN 1.280 nan 8.190 nan 0.000 0.425 9 G N 3.453 112.245 108.800 -0.012 0.000 3.102 9 G HA2 0.415 4.375 3.960 0.000 0.000 0.345 9 G HA3 0.415 4.375 3.960 0.000 0.000 0.345 9 G C -0.323 174.693 174.900 0.193 0.000 1.200 9 G CA -0.312 44.873 45.100 0.143 0.000 1.163 9 G HN 0.670 nan 8.290 nan 0.000 0.465 10 Q N 1.731 121.597 119.800 0.109 0.000 2.352 10 Q HA 0.236 4.576 4.340 0.000 0.000 0.260 10 Q C -0.280 175.748 176.000 0.046 0.000 0.976 10 Q CA 0.099 55.937 55.803 0.059 0.000 0.881 10 Q CB 0.881 29.650 28.738 0.052 0.000 1.235 10 Q HN 0.533 nan 8.270 nan 0.000 0.419 11 Q N 1.461 121.262 119.800 0.002 0.000 2.266 11 Q HA 0.531 4.871 4.340 0.000 0.000 0.261 11 Q C -0.232 175.756 176.000 -0.020 0.000 0.985 11 Q CA -0.617 55.179 55.803 -0.012 0.000 0.873 11 Q CB 1.977 30.697 28.738 -0.031 0.000 1.306 11 Q HN 0.862 nan 8.270 nan 0.000 0.447 12 G N 1.594 110.388 108.800 -0.010 0.000 2.525 12 G HA2 0.420 4.380 3.960 0.000 0.000 0.287 12 G HA3 0.420 4.380 3.960 0.000 0.000 0.287 12 G C -2.528 172.370 174.900 -0.004 0.000 1.350 12 G CA -1.205 43.892 45.100 -0.005 0.000 1.039 12 G HN 0.333 nan 8.290 nan 0.000 0.513 13 P HA 0.183 nan 4.420 nan 0.000 0.268 13 P C -0.533 176.791 177.300 0.039 0.000 1.208 13 P CA 0.279 63.391 63.100 0.020 0.000 0.777 13 P CB 0.680 32.397 31.700 0.027 0.000 0.875 14 I N 1.152 121.762 120.570 0.068 0.000 2.410 14 I HA 0.406 4.576 4.170 0.000 0.000 0.286 14 I C 0.336 176.538 176.117 0.142 0.000 1.009 14 I CA -0.965 60.390 61.300 0.092 0.000 1.111 14 I CB 1.632 39.695 38.000 0.105 0.000 1.262 14 I HN 0.323 nan 8.210 nan 0.000 0.443 15 A N 5.874 128.773 122.820 0.132 0.000 2.386 15 A HA 0.266 4.586 4.320 0.000 0.000 0.248 15 A C 1.411 179.131 177.584 0.227 0.000 1.082 15 A CA -0.163 51.974 52.037 0.167 0.000 0.789 15 A CB 0.364 19.433 19.000 0.116 0.000 1.025 15 A HN 0.922 nan 8.150 nan 0.000 0.490 16 R N 0.902 121.576 120.500 0.290 0.000 2.127 16 R HA -0.152 4.188 4.340 0.000 0.000 0.238 16 R C 1.660 178.079 176.300 0.198 0.000 1.134 16 R CA 1.771 58.079 56.100 0.347 0.000 0.975 16 R CB -0.224 30.234 30.300 0.263 0.000 0.865 16 R HN 0.787 nan 8.270 nan 0.000 0.447 17 A N 0.106 122.996 122.820 0.118 0.000 2.218 17 A HA 0.015 4.336 4.320 0.000 0.000 0.209 17 A C 0.505 178.116 177.584 0.044 0.000 1.168 17 A CA -0.204 51.866 52.037 0.054 0.000 0.804 17 A CB -0.065 18.955 19.000 0.033 0.000 0.834 17 A HN 0.421 nan 8.150 nan 0.000 0.482 18 E N 1.819 122.062 120.200 0.071 0.000 2.366 18 E HA 0.224 4.574 4.350 0.000 0.000 0.266 18 E C 0.277 176.898 176.600 0.034 0.000 1.015 18 E CA 0.070 56.500 56.400 0.050 0.000 0.906 18 E CB 0.496 30.233 29.700 0.062 0.000 0.979 18 E HN 0.449 nan 8.360 nan 0.000 0.443 19 T N 1.926 116.484 114.554 0.007 0.000 2.868 19 T HA 0.199 4.550 4.350 0.000 0.000 0.292 19 T C 1.088 175.782 174.700 -0.010 0.000 1.028 19 T CA -0.532 61.562 62.100 -0.011 0.000 1.059 19 T CB 1.269 70.123 68.868 -0.023 0.000 0.991 19 T HN 0.572 nan 8.240 nan 0.000 0.531 20 R N 0.760 121.249 120.500 -0.019 0.000 2.120 20 R HA -0.092 4.248 4.340 0.000 0.000 0.234 20 R C 2.474 178.754 176.300 -0.033 0.000 1.123 20 R CA 1.601 57.688 56.100 -0.021 0.000 0.975 20 R CB -0.177 30.107 30.300 -0.025 0.000 0.866 20 R HN 0.786 nan 8.270 nan 0.000 0.446 21 E N 1.199 121.379 120.200 -0.032 0.000 2.085 21 E HA -0.248 4.102 4.350 0.000 0.000 0.194 21 E C 1.835 178.414 176.600 -0.036 0.000 0.994 21 E CA 1.311 57.691 56.400 -0.034 0.000 0.801 21 E CB -0.373 29.310 29.700 -0.029 0.000 0.743 21 E HN 0.511 nan 8.360 nan 0.000 0.453 22 Q N 0.655 120.437 119.800 -0.029 0.000 2.119 22 Q HA -0.058 4.283 4.340 0.000 0.000 0.201 22 Q C 2.485 178.461 176.000 -0.040 0.000 0.972 22 Q CA 1.329 57.115 55.803 -0.027 0.000 0.847 22 Q CB -0.025 28.705 28.738 -0.014 0.000 0.903 22 Q HN 0.128 nan 8.270 nan 0.000 0.433 23 V N 0.115 120.003 119.914 -0.043 0.000 2.427 23 V HA -0.194 3.926 4.120 0.000 0.000 0.248 23 V C 2.185 178.208 176.094 -0.118 0.000 1.051 23 V CA 1.208 63.467 62.300 -0.068 0.000 1.048 23 V CB -0.336 31.456 31.823 -0.051 0.000 0.666 23 V HN 0.173 nan 8.190 nan 0.000 0.456 24 V N -0.208 119.643 119.914 -0.106 0.000 2.407 24 V HA -0.219 3.901 4.120 0.000 0.000 0.248 24 V C 2.441 178.461 176.094 -0.123 0.000 1.055 24 V CA 1.775 63.995 62.300 -0.133 0.000 1.049 24 V CB -0.383 31.387 31.823 -0.088 0.000 0.662 24 V HN 0.415 nan 8.190 nan 0.000 0.455 25 V N -0.082 119.782 119.914 -0.084 0.000 2.332 25 V HA -0.291 3.829 4.120 0.000 0.000 0.248 25 V C 2.581 178.628 176.094 -0.078 0.000 1.055 25 V CA 2.215 64.475 62.300 -0.066 0.000 1.038 25 V CB -0.753 31.044 31.823 -0.044 0.000 0.651 25 V HN 0.487 nan 8.190 nan 0.000 0.450 26 R N -0.501 119.945 120.500 -0.090 0.000 2.081 26 R HA -0.074 4.266 4.340 0.000 0.000 0.235 26 R C 2.277 178.491 176.300 -0.143 0.000 1.131 26 R CA 1.324 57.368 56.100 -0.092 0.000 0.960 26 R CB -0.381 29.868 30.300 -0.085 0.000 0.856 26 R HN 0.416 nan 8.270 nan 0.000 0.436 27 L N 0.407 121.480 121.223 -0.250 0.000 2.056 27 L HA -0.160 4.180 4.340 0.000 0.000 0.207 27 L C 2.306 179.037 176.870 -0.232 0.000 1.078 27 L CA 1.057 55.633 54.840 -0.440 0.000 0.749 27 L CB -0.349 41.280 42.059 -0.717 0.000 0.901 27 L HN 0.200 nan 8.230 nan 0.000 0.433 28 L N -0.313 120.813 121.223 -0.162 0.000 2.083 28 L HA -0.255 4.085 4.340 0.000 0.000 0.209 28 L C 2.214 179.064 176.870 -0.034 0.000 1.083 28 L CA 1.389 56.179 54.840 -0.083 0.000 0.752 28 L CB -0.461 41.558 42.059 -0.067 0.000 0.899 28 L HN 0.298 nan 8.230 nan 0.000 0.433 29 D N -0.156 120.223 120.400 -0.035 0.000 2.117 29 D HA -0.215 4.425 4.640 0.000 0.000 0.197 29 D C 2.326 178.635 176.300 0.016 0.000 0.987 29 D CA 1.446 55.441 54.000 -0.010 0.000 0.829 29 D CB 0.077 40.868 40.800 -0.014 0.000 0.961 29 D HN 0.158 nan 8.370 nan 0.000 0.460 30 M N -0.340 119.281 119.600 0.036 0.000 2.175 30 M HA -0.058 4.423 4.480 0.000 0.000 0.264 30 M C 2.350 178.710 176.300 0.101 0.000 1.063 30 M CA 0.697 56.052 55.300 0.091 0.000 1.119 30 M CB -0.234 32.472 32.600 0.177 0.000 1.377 30 M HN 0.164 nan 8.290 nan 0.000 0.415 31 L N -0.049 121.252 121.223 0.130 0.000 2.083 31 L HA -0.177 4.163 4.340 0.000 0.000 0.209 31 L C 2.262 179.148 176.870 0.027 0.000 1.083 31 L CA 1.408 56.297 54.840 0.081 0.000 0.752 31 L CB -0.299 41.812 42.059 0.086 0.000 0.899 31 L HN 0.237 nan 8.230 nan 0.000 0.433 32 T N -0.508 114.059 114.554 0.023 0.000 2.777 32 T HA -0.166 4.184 4.350 0.000 0.000 0.266 32 T C 1.855 176.562 174.700 0.013 0.000 1.040 32 T CA 1.438 63.546 62.100 0.013 0.000 1.141 32 T CB -0.072 68.801 68.868 0.009 0.000 0.868 32 T HN 0.314 nan 8.240 nan 0.000 0.444 33 K N 1.085 121.496 120.400 0.017 0.000 2.097 33 K HA 0.055 4.375 4.320 0.000 0.000 0.206 33 K C 2.665 179.273 176.600 0.013 0.000 1.049 33 K CA 1.096 57.393 56.287 0.017 0.000 0.933 33 K CB -0.253 32.260 32.500 0.022 0.000 0.717 33 K HN 0.268 nan 8.250 nan 0.000 0.442 34 A N 1.560 124.386 122.820 0.010 0.000 1.877 34 A HA -0.128 4.192 4.320 0.000 0.000 0.216 34 A C 2.379 179.960 177.584 -0.004 0.000 1.186 34 A CA 1.873 53.908 52.037 -0.003 0.000 0.620 34 A CB -0.710 18.272 19.000 -0.030 0.000 0.822 34 A HN 0.331 nan 8.150 nan 0.000 0.443 35 A N 0.316 123.135 122.820 -0.003 0.000 1.933 35 A HA -0.102 4.218 4.320 0.000 0.000 0.218 35 A C 2.474 180.060 177.584 0.004 0.000 1.175 35 A CA 2.318 54.355 52.037 0.000 0.000 0.628 35 A CB -0.965 18.038 19.000 0.004 0.000 0.814 35 A HN 1.074 nan 8.150 nan 0.000 0.444 36 S N -0.475 115.229 115.700 0.006 0.000 2.447 36 S HA -0.089 4.381 4.470 0.000 0.000 0.233 36 S C 1.580 176.185 174.600 0.007 0.000 1.006 36 S CA 1.062 59.266 58.200 0.007 0.000 0.957 36 S CB -0.308 62.897 63.200 0.009 0.000 0.773 36 S HN 0.594 nan 8.310 nan 0.000 0.507 37 R N 0.459 120.963 120.500 0.007 0.000 2.426 37 R HA 0.340 4.680 4.340 0.000 0.000 0.263 37 R C 1.385 177.687 176.300 0.004 0.000 0.961 37 R CA 0.379 56.483 56.100 0.007 0.000 1.086 37 R CB 0.055 30.361 30.300 0.010 0.000 1.186 37 R HN 0.567 nan 8.270 nan 0.000 0.537 38 G N 0.359 109.160 108.800 0.002 0.000 2.176 38 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 38 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 38 G C 0.318 175.216 174.900 -0.003 0.000 0.979 38 G CA -0.003 45.096 45.100 -0.001 0.000 0.641 38 G HN 0.504 nan 8.290 nan 0.000 0.530 39 A N -0.223 122.595 122.820 -0.003 0.000 2.498 39 A HA 0.592 4.912 4.320 0.000 0.000 0.239 39 A C 0.902 178.489 177.584 0.006 0.000 1.068 39 A CA 1.115 53.150 52.037 -0.003 0.000 0.766 39 A CB 0.103 19.097 19.000 -0.011 0.000 1.003 39 A HN 0.561 nan 8.150 nan 0.000 0.497 40 N N -0.526 118.190 118.700 0.027 0.000 2.184 40 N HA 0.343 5.083 4.740 0.000 0.000 0.206 40 N C -0.917 174.673 175.510 0.132 0.000 1.151 40 N CA 0.209 53.289 53.050 0.052 0.000 0.878 40 N CB 0.689 39.198 38.487 0.037 0.000 1.014 40 N HN 0.582 nan 8.380 nan 0.000 0.512 41 F N 0.630 120.539 119.950 -0.068 0.000 2.672 41 F HA 0.475 5.002 4.527 0.000 0.000 0.311 41 F C -2.062 173.671 175.800 -0.112 0.000 1.113 41 F CA -1.096 56.855 58.000 -0.081 0.000 0.996 41 F CB 1.473 40.421 39.000 -0.087 0.000 1.286 41 F HN -0.263 nan 8.300 nan 0.000 0.441 42 I N 6.158 126.362 120.570 -0.610 0.000 2.533 42 I HA 0.624 4.795 4.170 0.000 0.000 0.290 42 I C -1.605 174.091 176.117 -0.702 0.000 1.056 42 I CA -0.833 60.158 61.300 -0.516 0.000 1.057 42 I CB 1.752 39.393 38.000 -0.598 0.000 1.240 42 I HN 0.370 nan 8.210 nan 0.000 0.423 43 V N 7.981 127.683 119.914 -0.353 0.000 2.407 43 V HA 0.392 4.512 4.120 0.000 0.000 0.278 43 V C -0.194 175.735 176.094 -0.275 0.000 1.037 43 V CA -0.081 62.102 62.300 -0.195 0.000 0.900 43 V CB 1.014 32.870 31.823 0.055 0.000 0.983 43 V HN 0.498 nan 8.190 nan 0.000 0.459 44 F N 4.989 124.941 119.950 0.004 0.000 2.509 44 F HA 0.548 5.075 4.527 0.000 0.000 0.334 44 F C -1.893 173.897 175.800 -0.016 0.000 1.060 44 F CA -2.600 55.383 58.000 -0.027 0.000 0.997 44 F CB 1.729 40.690 39.000 -0.064 0.000 1.271 44 F HN 0.326 nan 8.300 nan 0.000 0.488 45 P HA 0.006 nan 4.420 nan 0.000 0.274 45 P C -1.134 176.215 177.300 0.082 0.000 1.260 45 P CA -0.456 62.674 63.100 0.050 0.000 0.793 45 P CB 0.419 32.100 31.700 -0.032 0.000 1.048 46 E N 1.517 121.752 120.200 0.058 0.000 2.373 46 E HA 0.055 4.405 4.350 0.000 0.000 0.267 46 E C -0.148 176.524 176.600 0.120 0.000 1.032 46 E CA -0.341 56.117 56.400 0.097 0.000 0.889 46 E CB -0.191 29.586 29.700 0.128 0.000 0.984 46 E HN 0.348 nan 8.360 nan 0.000 0.425 47 L N 2.617 123.921 121.223 0.134 0.000 3.879 47 L HA -0.301 4.039 4.340 0.000 0.000 0.481 47 L C 0.862 177.835 176.870 0.172 0.000 1.232 47 L CA 0.400 55.349 54.840 0.180 0.000 0.736 47 L CB -1.463 40.718 42.059 0.203 0.000 1.511 47 L HN 0.674 nan 8.230 nan 0.000 0.830 48 A N 0.052 122.955 122.820 0.140 0.000 2.235 48 A HA 0.240 4.560 4.320 0.000 0.000 0.208 48 A C 1.709 179.319 177.584 0.042 0.000 1.172 48 A CA 0.586 52.662 52.037 0.066 0.000 0.786 48 A CB -0.020 18.990 19.000 0.017 0.000 0.804 48 A HN 0.630 nan 8.150 nan 0.000 0.479 49 L N -0.391 120.897 121.223 0.108 0.000 2.616 49 L HA 0.156 4.496 4.340 0.000 0.000 0.229 49 L C 0.981 177.930 176.870 0.132 0.000 1.110 49 L CA 0.690 55.580 54.840 0.084 0.000 0.884 49 L CB 0.121 42.235 42.059 0.092 0.000 1.115 49 L HN 0.518 nan 8.230 nan 0.000 0.481 50 T N -5.782 108.896 114.554 0.207 0.000 2.754 50 T HA 0.259 4.609 4.350 0.000 0.000 0.296 50 T C -0.170 174.714 174.700 0.308 0.000 1.205 50 T CA -0.508 61.774 62.100 0.303 0.000 1.009 50 T CB 2.099 71.264 68.868 0.495 0.000 1.368 50 T HN -0.198 nan 8.240 nan 0.000 0.509 51 T N 0.063 114.847 114.554 0.383 0.000 2.813 51 T HA 0.364 4.714 4.350 0.000 0.000 0.297 51 T C -0.556 174.301 174.700 0.262 0.000 1.036 51 T CA -0.493 61.797 62.100 0.317 0.000 1.044 51 T CB -0.267 68.858 68.868 0.428 0.000 0.993 51 T HN 0.476 nan 8.240 nan 0.000 0.535 52 F N 5.840 125.754 119.950 -0.060 0.000 2.651 52 F HA 0.232 4.759 4.527 0.000 0.000 0.347 52 F C 0.877 176.429 175.800 -0.414 0.000 1.284 52 F CA -1.696 56.156 58.000 -0.247 0.000 1.175 52 F CB -1.019 37.821 39.000 -0.266 0.000 1.542 52 F HN 0.638 nan 8.300 nan 0.000 0.661 53 F N 2.778 122.412 119.950 -0.526 0.000 2.373 53 F HA 0.054 4.582 4.527 0.000 0.000 0.300 53 F C -1.314 174.290 175.800 -0.327 0.000 1.080 53 F CA -0.104 57.605 58.000 -0.486 0.000 1.417 53 F CB -2.281 36.126 39.000 -0.989 0.000 1.070 53 F HN 0.185 nan 8.300 nan 0.000 0.546 54 P HA -0.139 nan 4.420 nan 0.000 0.231 54 P C 0.913 178.061 177.300 -0.254 0.000 1.158 54 P CA 1.330 64.125 63.100 -0.510 0.000 0.763 54 P CB -0.247 30.833 31.700 -1.033 0.000 0.805 55 R N -2.338 117.925 120.500 -0.395 0.000 2.307 55 R HA -0.000 4.340 4.340 0.000 0.000 0.199 55 R C 0.228 176.409 176.300 -0.199 0.000 1.000 55 R CA 0.410 56.336 56.100 -0.289 0.000 1.023 55 R CB -0.221 29.762 30.300 -0.528 0.000 0.908 55 R HN 0.118 nan 8.270 nan 0.000 0.473 56 W N 0.560 121.997 121.300 0.228 0.000 2.706 56 W HA 0.268 4.928 4.660 0.000 0.000 0.346 56 W C -0.656 176.031 176.519 0.279 0.000 1.071 56 W CA -1.691 55.737 57.345 0.138 0.000 1.206 56 W CB 0.768 30.107 29.460 -0.202 0.000 1.413 56 W HN -0.035 nan 8.180 nan 0.000 0.542 57 H N 1.065 120.345 119.070 0.351 0.000 2.552 57 H HA 0.410 4.966 4.556 0.000 0.000 0.311 57 H C -1.276 174.144 175.328 0.154 0.000 1.071 57 H CA -0.220 56.043 56.048 0.358 0.000 1.307 57 H CB 0.278 30.195 29.762 0.258 0.000 1.416 57 H HN 0.038 nan 8.280 nan 0.000 0.464 58 F N 2.650 122.513 119.950 -0.146 0.000 2.421 58 F HA 0.216 4.743 4.527 0.000 0.000 0.337 58 F C 1.524 177.122 175.800 -0.337 0.000 1.105 58 F CA -0.251 57.639 58.000 -0.184 0.000 1.049 58 F CB 2.084 41.003 39.000 -0.134 0.000 1.139 58 F HN 0.703 nan 8.300 nan 0.000 0.479 59 T N -3.193 111.342 114.554 -0.032 0.000 2.971 59 T HA 0.122 4.473 4.350 0.000 0.000 0.252 59 T C -0.039 174.673 174.700 0.019 0.000 1.022 59 T CA -0.057 62.028 62.100 -0.025 0.000 0.980 59 T CB -0.154 68.713 68.868 -0.002 0.000 1.044 59 T HN 0.401 nan 8.240 nan 0.000 0.501 60 D N 1.189 121.622 120.400 0.055 0.000 2.329 60 D HA 0.268 4.909 4.640 0.000 0.000 0.232 60 D C 0.999 177.307 176.300 0.013 0.000 1.088 60 D CA -0.460 53.560 54.000 0.033 0.000 0.835 60 D CB 1.572 42.395 40.800 0.038 0.000 1.078 60 D HN 0.212 nan 8.370 nan 0.000 0.495 61 E N 2.978 123.156 120.200 -0.037 0.000 2.153 61 E HA -0.206 4.144 4.350 0.000 0.000 0.194 61 E C 1.636 178.161 176.600 -0.124 0.000 0.988 61 E CA 0.993 57.334 56.400 -0.098 0.000 0.811 61 E CB 0.120 29.763 29.700 -0.094 0.000 0.746 61 E HN 0.607 nan 8.360 nan 0.000 0.466 62 A N 0.961 123.730 122.820 -0.085 0.000 1.933 62 A HA -0.226 4.094 4.320 0.000 0.000 0.218 62 A C 2.023 179.546 177.584 -0.101 0.000 1.175 62 A CA 1.595 53.576 52.037 -0.093 0.000 0.628 62 A CB -0.465 18.494 19.000 -0.068 0.000 0.814 62 A HN 0.366 nan 8.150 nan 0.000 0.444 63 E N -0.720 119.453 120.200 -0.046 0.000 2.072 63 E HA -0.172 4.178 4.350 0.000 0.000 0.191 63 E C 1.916 178.475 176.600 -0.067 0.000 0.985 63 E CA 1.182 57.589 56.400 0.012 0.000 0.801 63 E CB -0.151 29.667 29.700 0.197 0.000 0.750 63 E HN 0.474 nan 8.360 nan 0.000 0.452 64 L N 1.530 122.603 121.223 -0.250 0.000 2.017 64 L HA -0.168 4.172 4.340 0.000 0.000 0.208 64 L C 1.507 178.182 176.870 -0.325 0.000 1.073 64 L CA 1.995 56.455 54.840 -0.634 0.000 0.745 64 L CB -0.430 41.200 42.059 -0.715 0.000 0.894 64 L HN 0.031 nan 8.230 nan 0.000 0.432 65 D N -0.623 119.609 120.400 -0.280 0.000 2.221 65 D HA -0.169 4.471 4.640 0.000 0.000 0.204 65 D C 2.437 178.680 176.300 -0.094 0.000 0.982 65 D CA 1.370 55.235 54.000 -0.225 0.000 0.857 65 D CB -0.212 40.457 40.800 -0.219 0.000 0.934 65 D HN 0.608 nan 8.370 nan 0.000 0.475 66 S N -0.442 115.140 115.700 -0.197 0.000 2.442 66 S HA -0.155 4.315 4.470 0.000 0.000 0.236 66 S C 1.666 176.032 174.600 -0.389 0.000 1.007 66 S CA 0.534 58.548 58.200 -0.309 0.000 0.965 66 S CB -0.711 62.220 63.200 -0.447 0.000 0.773 66 S HN 0.212 nan 8.310 nan 0.000 0.504 67 F N 0.337 120.129 119.950 -0.265 0.000 2.797 67 F HA 0.399 4.926 4.527 0.000 0.000 0.302 67 F C 0.301 175.908 175.800 -0.321 0.000 1.130 67 F CA -0.590 57.161 58.000 -0.415 0.000 1.387 67 F CB -0.115 38.205 39.000 -1.135 0.000 1.107 67 F HN 0.125 nan 8.300 nan 0.000 0.577 68 Y N 0.413 120.665 120.300 -0.081 0.000 2.419 68 Y HA 0.407 4.958 4.550 0.000 0.000 0.328 68 Y C 0.405 176.351 175.900 0.076 0.000 1.162 68 Y CA -1.744 56.391 58.100 0.059 0.000 1.174 68 Y CB 0.634 39.110 38.460 0.026 0.000 1.228 68 Y HN -0.187 nan 8.280 nan 0.000 0.473 69 E N 0.421 120.811 120.200 0.318 0.000 2.197 69 E HA 0.201 4.552 4.350 0.000 0.000 0.281 69 E C 0.363 177.080 176.600 0.196 0.000 0.995 69 E CA -0.159 56.358 56.400 0.195 0.000 0.808 69 E CB 1.309 31.093 29.700 0.139 0.000 1.093 69 E HN 0.752 nan 8.360 nan 0.000 0.394 70 T N -0.984 113.629 114.554 0.098 0.000 3.069 70 T HA 0.130 4.480 4.350 0.000 0.000 0.252 70 T C 0.306 175.037 174.700 0.052 0.000 1.053 70 T CA -0.159 61.989 62.100 0.079 0.000 0.964 70 T CB 0.047 68.935 68.868 0.034 0.000 1.005 70 T HN 0.537 nan 8.240 nan 0.000 0.532 71 E N 0.157 120.370 120.200 0.022 0.000 2.390 71 E HA 0.599 4.949 4.350 0.000 0.000 0.280 71 E C -1.639 174.907 176.600 -0.090 0.000 0.992 71 E CA -1.252 55.135 56.400 -0.021 0.000 0.790 71 E CB 1.537 31.211 29.700 -0.043 0.000 1.248 71 E HN 0.073 nan 8.360 nan 0.000 0.447 72 M N 2.891 122.420 119.600 -0.120 0.000 2.182 72 M HA 0.409 4.889 4.480 0.000 0.000 0.266 72 M C -2.948 173.182 176.300 -0.283 0.000 0.989 72 M CA -1.702 53.468 55.300 -0.217 0.000 1.003 72 M CB 1.877 34.327 32.600 -0.249 0.000 1.812 72 M HN 0.524 nan 8.290 nan 0.000 0.472 73 P HA 0.684 nan 4.420 nan 0.000 0.285 73 P C -0.351 176.789 177.300 -0.266 0.000 1.269 73 P CA -0.340 62.494 63.100 -0.443 0.000 0.844 73 P CB 1.593 32.795 31.700 -0.829 0.000 1.094 74 G N 0.622 109.319 108.800 -0.170 0.000 2.557 74 G HA2 0.401 4.361 3.960 0.000 0.000 0.302 74 G HA3 0.401 4.361 3.960 0.000 0.000 0.302 74 G C -1.909 172.932 174.900 -0.098 0.000 1.311 74 G CA -1.413 43.618 45.100 -0.115 0.000 1.030 74 G HN 0.214 nan 8.290 nan 0.000 0.509 75 P HA -0.080 nan 4.420 nan 0.000 0.218 75 P C 1.932 179.207 177.300 -0.042 0.000 1.148 75 P CA 0.570 63.637 63.100 -0.055 0.000 0.822 75 P CB 0.156 31.829 31.700 -0.045 0.000 0.784 76 V N -0.930 118.959 119.914 -0.043 0.000 2.379 76 V HA -0.134 3.986 4.120 0.000 0.000 0.245 76 V C 2.243 178.323 176.094 -0.023 0.000 1.044 76 V CA 1.614 63.894 62.300 -0.034 0.000 1.036 76 V CB -0.950 30.851 31.823 -0.037 0.000 0.664 76 V HN -0.030 nan 8.190 nan 0.000 0.453 77 V N -0.092 119.811 119.914 -0.018 0.000 3.235 77 V HA -0.031 4.089 4.120 0.000 0.000 0.259 77 V C 2.444 178.608 176.094 0.117 0.000 1.133 77 V CA 1.049 63.371 62.300 0.036 0.000 1.128 77 V CB -0.644 31.211 31.823 0.053 0.000 0.757 77 V HN 0.451 nan 8.190 nan 0.000 0.469 78 R N 1.773 122.288 120.500 0.025 0.000 2.134 78 R HA -0.197 4.143 4.340 0.000 0.000 0.248 78 R C -0.313 176.070 176.300 0.138 0.000 1.143 78 R CA 2.444 58.561 56.100 0.029 0.000 0.957 78 R CB -1.807 28.472 30.300 -0.035 0.000 0.867 78 R HN 0.362 nan 8.270 nan 0.000 0.441 79 P HA -0.166 nan 4.420 nan 0.000 0.217 79 P C 1.136 178.489 177.300 0.087 0.000 1.148 79 P CA 1.069 64.209 63.100 0.066 0.000 0.834 79 P CB -0.096 31.615 31.700 0.019 0.000 0.783 80 L N -2.058 119.223 121.223 0.097 0.000 2.093 80 L HA -0.082 4.258 4.340 0.000 0.000 0.208 80 L C 2.020 178.957 176.870 0.111 0.000 1.085 80 L CA 1.807 56.642 54.840 -0.008 0.000 0.755 80 L CB -1.193 40.745 42.059 -0.202 0.000 0.904 80 L HN -0.152 nan 8.230 nan 0.000 0.435 81 F N 0.256 120.289 119.950 0.139 0.000 2.186 81 F HA -0.121 4.406 4.527 0.000 0.000 0.299 81 F C 2.423 178.305 175.800 0.135 0.000 1.090 81 F CA 1.452 59.594 58.000 0.237 0.000 1.307 81 F CB -0.556 38.540 39.000 0.160 0.000 1.019 81 F HN 0.184 nan 8.300 nan 0.000 0.489 82 E N -0.169 120.192 120.200 0.267 0.000 2.106 82 E HA -0.224 4.127 4.350 0.000 0.000 0.192 82 E C 1.976 178.641 176.600 0.108 0.000 0.984 82 E CA 1.076 57.566 56.400 0.150 0.000 0.806 82 E CB -0.149 29.611 29.700 0.100 0.000 0.750 82 E HN 0.096 nan 8.360 nan 0.000 0.458 83 K N 1.201 121.658 120.400 0.095 0.000 2.155 83 K HA -0.020 4.300 4.320 0.000 0.000 0.203 83 K C 1.828 178.470 176.600 0.070 0.000 1.052 83 K CA 1.115 57.438 56.287 0.060 0.000 0.948 83 K CB -0.276 32.242 32.500 0.031 0.000 0.728 83 K HN 0.099 nan 8.250 nan 0.000 0.448 84 A N 0.550 123.436 122.820 0.110 0.000 1.877 84 A HA -0.074 4.246 4.320 0.000 0.000 0.216 84 A C 2.367 179.998 177.584 0.078 0.000 1.186 84 A CA 2.054 54.165 52.037 0.124 0.000 0.620 84 A CB -1.075 18.078 19.000 0.254 0.000 0.822 84 A HN 0.378 nan 8.150 nan 0.000 0.443 85 A N -0.513 122.359 122.820 0.087 0.000 1.902 85 A HA -0.175 4.145 4.320 0.000 0.000 0.217 85 A C 2.050 179.663 177.584 0.048 0.000 1.181 85 A CA 1.786 53.861 52.037 0.063 0.000 0.623 85 A CB -0.579 18.467 19.000 0.076 0.000 0.818 85 A HN 0.672 nan 8.150 nan 0.000 0.443 86 E N -0.111 120.118 120.200 0.050 0.000 2.038 86 E HA -0.174 4.177 4.350 0.000 0.000 0.195 86 E C 1.631 178.248 176.600 0.029 0.000 1.000 86 E CA 1.394 57.816 56.400 0.036 0.000 0.803 86 E CB -0.194 29.526 29.700 0.035 0.000 0.750 86 E HN 0.618 nan 8.360 nan 0.000 0.448 87 L N -0.405 120.835 121.223 0.030 0.000 2.591 87 L HA 0.182 4.522 4.340 0.000 0.000 0.228 87 L C 1.142 178.024 176.870 0.020 0.000 1.133 87 L CA 0.290 55.143 54.840 0.022 0.000 0.880 87 L CB 0.059 42.130 42.059 0.020 0.000 1.033 87 L HN 0.375 nan 8.230 nan 0.000 0.450 88 G N 2.038 110.853 108.800 0.025 0.000 2.298 88 G HA2 -0.301 3.659 3.960 0.000 0.000 0.287 88 G HA3 -0.301 3.659 3.960 0.000 0.000 0.287 88 G C -0.234 174.678 174.900 0.021 0.000 1.075 88 G CA 0.365 45.478 45.100 0.022 0.000 0.960 88 G HN 0.382 nan 8.290 nan 0.000 0.502 89 I N 0.719 121.300 120.570 0.018 0.000 2.500 89 I HA 0.650 4.820 4.170 0.000 0.000 0.286 89 I C 0.700 176.798 176.117 -0.033 0.000 1.063 89 I CA -0.407 60.893 61.300 0.000 0.000 1.062 89 I CB 0.974 38.965 38.000 -0.014 0.000 1.223 89 I HN 0.239 nan 8.210 nan 0.000 0.435 90 G N 5.679 114.437 108.800 -0.070 0.000 2.621 90 G HA2 0.553 4.513 3.960 0.000 0.000 0.271 90 G HA3 0.553 4.513 3.960 0.000 0.000 0.271 90 G C -1.021 173.397 174.900 -0.804 0.000 1.236 90 G CA -0.310 44.634 45.100 -0.260 0.000 0.958 90 G HN 0.696 nan 8.290 nan 0.000 0.512 91 F N -2.092 117.239 119.950 -1.031 0.000 2.713 91 F HA 0.579 5.106 4.527 0.000 0.000 0.311 91 F C -1.251 174.171 175.800 -0.631 0.000 1.141 91 F CA -1.784 55.474 58.000 -1.236 0.000 0.939 91 F CB 1.713 40.318 39.000 -0.657 0.000 1.325 91 F HN 0.423 nan 8.300 nan 0.000 0.453 92 N N 2.037 120.685 118.700 -0.087 0.000 2.443 92 N HA 0.496 5.236 4.740 0.000 0.000 0.269 92 N C -2.210 173.501 175.510 0.336 0.000 0.985 92 N CA -0.307 52.864 53.050 0.201 0.000 0.921 92 N CB 1.681 40.307 38.487 0.232 0.000 1.195 92 N HN 0.882 nan 8.380 nan 0.000 0.492 93 L N 2.857 124.338 121.223 0.430 0.000 2.341 93 L HA 0.789 5.129 4.340 0.000 0.000 0.278 93 L C 0.186 177.284 176.870 0.379 0.000 1.005 93 L CA -0.484 54.620 54.840 0.440 0.000 0.818 93 L CB 1.639 43.989 42.059 0.484 0.000 1.259 93 L HN 0.576 nan 8.230 nan 0.000 0.418 94 G N 3.698 112.675 108.800 0.295 0.000 2.371 94 G HA2 0.582 4.543 3.960 0.000 0.000 0.326 94 G HA3 0.582 4.543 3.960 0.000 0.000 0.326 94 G C -1.685 173.402 174.900 0.311 0.000 1.127 94 G CA -0.232 44.996 45.100 0.214 0.000 0.885 94 G HN 0.808 nan 8.290 nan 0.000 0.477 95 Y N -1.344 119.020 120.300 0.106 0.000 2.713 95 Y HA 0.726 5.276 4.550 0.000 0.000 0.335 95 Y C -0.349 175.621 175.900 0.117 0.000 1.222 95 Y CA -1.733 56.438 58.100 0.118 0.000 1.061 95 Y CB 0.896 39.433 38.460 0.129 0.000 1.314 95 Y HN 0.832 nan 8.280 nan 0.000 0.453 96 A N 1.538 124.515 122.820 0.262 0.000 2.289 96 A HA 0.499 4.819 4.320 0.000 0.000 0.298 96 A C -0.536 177.277 177.584 0.383 0.000 1.208 96 A CA -0.427 51.726 52.037 0.193 0.000 0.845 96 A CB 0.510 19.462 19.000 -0.079 0.000 1.125 96 A HN 0.719 nan 8.150 nan 0.000 0.517 97 E N 2.360 122.809 120.200 0.415 0.000 2.166 97 E HA 0.510 4.860 4.350 0.000 0.000 0.275 97 E C -1.790 175.140 176.600 0.549 0.000 0.941 97 E CA -0.667 56.032 56.400 0.498 0.000 0.784 97 E CB 1.170 31.070 29.700 0.333 0.000 1.115 97 E HN 0.536 nan 8.360 nan 0.000 0.399 98 L N 6.078 127.545 121.223 0.406 0.000 2.343 98 L HA 0.518 4.858 4.340 0.000 0.000 0.278 98 L C -1.764 175.192 176.870 0.144 0.000 0.996 98 L CA -0.731 54.219 54.840 0.184 0.000 0.831 98 L CB 1.560 43.638 42.059 0.033 0.000 1.232 98 L HN 0.392 nan 8.230 nan 0.000 0.413 99 V N 6.287 126.274 119.914 0.122 0.000 2.686 99 V HA 0.591 4.711 4.120 0.000 0.000 0.306 99 V C -1.113 175.014 176.094 0.056 0.000 1.065 99 V CA -0.494 61.874 62.300 0.112 0.000 0.894 99 V CB 2.455 34.389 31.823 0.185 0.000 1.004 99 V HN 0.480 nan 8.190 nan 0.000 0.424 100 V N 7.036 126.968 119.914 0.031 0.000 2.385 100 V HA 0.549 4.670 4.120 0.000 0.000 0.269 100 V C -0.061 176.046 176.094 0.023 0.000 1.043 100 V CA -0.262 62.042 62.300 0.008 0.000 0.906 100 V CB 1.094 32.912 31.823 -0.008 0.000 0.995 100 V HN 0.949 nan 8.190 nan 0.000 0.467 101 E N 3.095 123.308 120.200 0.022 0.000 2.263 101 E HA 0.517 4.867 4.350 0.000 0.000 0.268 101 E C 0.631 177.240 176.600 0.016 0.000 0.884 101 E CA -0.479 55.938 56.400 0.029 0.000 0.766 101 E CB 1.961 31.693 29.700 0.053 0.000 1.196 101 E HN 0.879 nan 8.360 nan 0.000 0.416 102 G N 2.059 110.866 108.800 0.012 0.000 2.341 102 G HA2 -0.258 3.702 3.960 0.000 0.000 0.292 102 G HA3 -0.258 3.702 3.960 0.000 0.000 0.292 102 G C 0.918 175.818 174.900 -0.001 0.000 1.021 102 G CA 0.855 45.959 45.100 0.007 0.000 0.905 102 G HN 1.257 nan 8.290 nan 0.000 0.508 103 G N -3.401 105.396 108.800 -0.005 0.000 2.159 103 G HA2 -0.011 3.949 3.960 0.000 0.000 0.256 103 G HA3 -0.011 3.949 3.960 0.000 0.000 0.256 103 G C 0.302 175.190 174.900 -0.020 0.000 0.977 103 G CA 0.574 45.667 45.100 -0.012 0.000 0.652 103 G HN 1.666 nan 8.290 nan 0.000 0.531 104 V N 0.542 120.444 119.914 -0.020 0.000 2.459 104 V HA 0.446 4.566 4.120 0.000 0.000 0.295 104 V C 0.419 176.484 176.094 -0.047 0.000 1.029 104 V CA -0.905 61.375 62.300 -0.034 0.000 0.874 104 V CB 1.832 33.638 31.823 -0.030 0.000 0.985 104 V HN 0.252 nan 8.190 nan 0.000 0.438 105 K N 5.195 125.551 120.400 -0.073 0.000 2.219 105 K HA 0.370 4.690 4.320 0.000 0.000 0.280 105 K C -0.126 176.392 176.600 -0.138 0.000 1.104 105 K CA -0.245 55.982 56.287 -0.101 0.000 0.925 105 K CB 0.448 32.870 32.500 -0.131 0.000 1.261 105 K HN 0.527 nan 8.250 nan 0.000 0.445 106 R N 2.839 123.262 120.500 -0.127 0.000 2.340 106 R HA 0.251 4.591 4.340 0.000 0.000 0.300 106 R C -0.103 176.020 176.300 -0.296 0.000 1.069 106 R CA -0.292 55.656 56.100 -0.253 0.000 0.984 106 R CB 0.895 31.080 30.300 -0.193 0.000 1.003 106 R HN 0.326 nan 8.270 nan 0.000 0.459 107 R N 2.990 123.249 120.500 -0.401 0.000 2.437 107 R HA 0.417 4.757 4.340 0.000 0.000 0.310 107 R C -1.010 175.240 176.300 -0.083 0.000 0.955 107 R CA -0.431 55.619 56.100 -0.083 0.000 0.851 107 R CB 1.310 31.614 30.300 0.005 0.000 1.161 107 R HN 0.407 nan 8.270 nan 0.000 0.446 108 F N 0.513 120.725 119.950 0.437 0.000 2.588 108 F HA 0.324 4.852 4.527 0.000 0.000 0.314 108 F C 0.335 176.075 175.800 -0.100 0.000 1.069 108 F CA -1.134 56.974 58.000 0.180 0.000 0.931 108 F CB 1.789 40.776 39.000 -0.022 0.000 1.260 108 F HN 0.326 nan 8.300 nan 0.000 0.465 109 N N 1.511 119.936 118.700 -0.458 0.000 2.462 109 N HA 0.303 5.044 4.740 0.000 0.000 0.242 109 N C -1.180 174.091 175.510 -0.399 0.000 1.010 109 N CA 0.170 52.704 53.050 -0.860 0.000 0.939 109 N CB 0.932 38.759 38.487 -1.100 0.000 1.127 109 N HN 0.629 nan 8.380 nan 0.000 0.509 110 T N 1.013 115.330 114.554 -0.395 0.000 2.942 110 T HA 0.639 4.989 4.350 0.000 0.000 0.289 110 T C -0.505 173.973 174.700 -0.370 0.000 1.044 110 T CA -0.677 61.157 62.100 -0.442 0.000 1.023 110 T CB 1.255 69.752 68.868 -0.618 0.000 1.123 110 T HN 0.537 nan 8.240 nan 0.000 0.512 111 S N 0.824 116.426 115.700 -0.164 0.000 2.536 111 S HA 0.797 5.267 4.470 0.000 0.000 0.271 111 S C -0.933 173.739 174.600 0.120 0.000 1.134 111 S CA -1.028 57.197 58.200 0.042 0.000 0.897 111 S CB 0.867 64.135 63.200 0.112 0.000 1.094 111 S HN 0.872 nan 8.310 nan 0.000 0.473 112 I N -0.446 120.251 120.570 0.212 0.000 2.785 112 I HA 0.681 4.851 4.170 0.000 0.000 0.302 112 I C -1.448 174.720 176.117 0.085 0.000 1.069 112 I CA -1.514 59.879 61.300 0.155 0.000 1.045 112 I CB 1.739 39.889 38.000 0.250 0.000 1.236 112 I HN 0.588 nan 8.210 nan 0.000 0.429 113 L N 5.238 126.448 121.223 -0.021 0.000 2.296 113 L HA 0.641 4.981 4.340 0.000 0.000 0.286 113 L C -0.696 176.083 176.870 -0.152 0.000 1.023 113 L CA -0.955 53.875 54.840 -0.016 0.000 0.812 113 L CB 1.852 43.901 42.059 -0.015 0.000 1.223 113 L HN 0.418 nan 8.230 nan 0.000 0.421 114 V N 1.752 121.462 119.914 -0.339 0.000 2.495 114 V HA 0.267 4.387 4.120 0.000 0.000 0.298 114 V C -0.385 175.530 176.094 -0.299 0.000 1.031 114 V CA -0.880 61.116 62.300 -0.506 0.000 0.871 114 V CB 1.951 32.984 31.823 -1.317 0.000 0.988 114 V HN 0.804 nan 8.190 nan 0.000 0.432 115 D N 3.773 124.091 120.400 -0.138 0.000 2.433 115 D HA 0.128 4.768 4.640 0.000 0.000 0.255 115 D C 0.994 177.266 176.300 -0.046 0.000 1.226 115 D CA -0.749 53.236 54.000 -0.026 0.000 1.015 115 D CB 0.623 41.421 40.800 -0.004 0.000 1.091 115 D HN 0.594 nan 8.370 nan 0.000 0.527 116 K N -0.907 119.500 120.400 0.013 0.000 2.574 116 K HA -0.001 4.319 4.320 0.000 0.000 0.193 116 K C 0.560 177.167 176.600 0.011 0.000 1.035 116 K CA 0.451 56.746 56.287 0.013 0.000 0.982 116 K CB -0.203 32.316 32.500 0.031 0.000 0.795 116 K HN 0.141 nan 8.250 nan 0.000 0.491 117 S N 0.179 115.882 115.700 0.006 0.000 2.539 117 S HA 0.202 4.672 4.470 0.000 0.000 0.221 117 S C 0.996 175.616 174.600 0.034 0.000 0.987 117 S CA 0.127 58.338 58.200 0.020 0.000 0.929 117 S CB 0.843 64.053 63.200 0.017 0.000 0.832 117 S HN 0.694 nan 8.310 nan 0.000 0.492 118 G N 2.321 111.130 108.800 0.016 0.000 2.143 118 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 118 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 118 G C -0.031 174.941 174.900 0.120 0.000 0.981 118 G CA 0.336 45.478 45.100 0.069 0.000 0.665 118 G HN 0.498 nan 8.290 nan 0.000 0.528 119 K N 0.397 120.820 120.400 0.037 0.000 2.156 119 K HA 0.641 4.961 4.320 0.000 0.000 0.271 119 K C 0.545 177.149 176.600 0.008 0.000 0.995 119 K CA -1.084 55.231 56.287 0.046 0.000 0.890 119 K CB 0.519 33.030 32.500 0.019 0.000 1.073 119 K HN 0.157 nan 8.250 nan 0.000 0.454 120 I N 5.152 125.751 120.570 0.049 0.000 2.436 120 I HA -0.054 4.116 4.170 0.000 0.000 0.289 120 I C 0.991 177.072 176.117 -0.059 0.000 1.083 120 I CA -0.287 61.018 61.300 0.008 0.000 1.372 120 I CB 1.128 39.168 38.000 0.067 0.000 1.408 120 I HN 0.534 nan 8.210 nan 0.000 0.516 121 V N 5.719 125.558 119.914 -0.125 0.000 2.825 121 V HA 0.262 4.382 4.120 0.000 0.000 0.246 121 V C 0.968 176.825 176.094 -0.395 0.000 1.068 121 V CA 0.849 63.049 62.300 -0.167 0.000 1.088 121 V CB 0.204 31.955 31.823 -0.121 0.000 0.733 121 V HN 0.914 nan 8.190 nan 0.000 0.468 122 G N -0.501 107.946 108.800 -0.588 0.000 2.646 122 G HA2 0.566 4.527 3.960 0.000 0.000 0.291 122 G HA3 0.566 4.527 3.960 0.000 0.000 0.291 122 G C -1.673 172.900 174.900 -0.544 0.000 1.445 122 G CA -0.518 43.885 45.100 -1.162 0.000 0.814 122 G HN 0.042 nan 8.290 nan 0.000 0.495 123 K N -0.708 119.525 120.400 -0.278 0.000 2.385 123 K HA 0.732 5.052 4.320 0.000 0.000 0.248 123 K C -2.067 174.637 176.600 0.174 0.000 0.955 123 K CA -0.999 55.284 56.287 -0.007 0.000 0.816 123 K CB 2.561 35.056 32.500 -0.009 0.000 1.250 123 K HN 0.586 nan 8.250 nan 0.000 0.434 124 Y N 1.508 121.800 120.300 -0.014 0.000 2.504 124 Y HA 0.468 5.019 4.550 0.000 0.000 0.344 124 Y C -1.683 174.140 175.900 -0.128 0.000 1.023 124 Y CA -0.772 57.310 58.100 -0.030 0.000 1.020 124 Y CB 1.803 40.285 38.460 0.037 0.000 1.282 124 Y HN 0.587 nan 8.280 nan 0.000 0.454 125 R N 4.327 124.139 120.500 -1.147 0.000 2.439 125 R HA 0.324 4.664 4.340 0.000 0.000 0.310 125 R C -1.026 174.569 176.300 -1.174 0.000 0.955 125 R CA -1.177 54.362 56.100 -0.936 0.000 0.853 125 R CB 1.761 31.590 30.300 -0.785 0.000 1.171 125 R HN 0.637 nan 8.270 nan 0.000 0.449 126 K N 3.284 123.272 120.400 -0.687 0.000 2.441 126 K HA -0.103 4.217 4.320 0.000 0.000 0.273 126 K C 0.562 177.055 176.600 -0.179 0.000 1.090 126 K CA 0.446 56.574 56.287 -0.265 0.000 1.158 126 K CB 0.369 32.824 32.500 -0.075 0.000 0.847 126 K HN 0.606 nan 8.250 nan 0.000 0.483 127 I N 3.017 123.538 120.570 -0.081 0.000 2.585 127 I HA -0.097 4.073 4.170 0.000 0.000 0.254 127 I C 0.191 176.151 176.117 -0.262 0.000 1.129 127 I CA 0.277 61.441 61.300 -0.227 0.000 1.455 127 I CB 0.008 37.764 38.000 -0.407 0.000 1.111 127 I HN 0.601 nan 8.210 nan 0.000 0.433 128 H N 2.164 121.280 119.070 0.077 0.000 2.787 128 H HA 0.409 4.965 4.556 0.000 0.000 0.275 128 H C -0.592 174.805 175.328 0.115 0.000 1.183 128 H CA -0.223 55.818 56.048 -0.011 0.000 1.290 128 H CB 0.279 29.951 29.762 -0.150 0.000 1.438 128 H HN 0.059 nan 8.280 nan 0.000 0.487 129 L N 6.288 127.615 121.223 0.173 0.000 2.260 129 L HA 0.326 4.666 4.340 0.000 0.000 0.289 129 L C -1.952 175.067 176.870 0.248 0.000 1.057 129 L CA -1.859 53.114 54.840 0.220 0.000 0.811 129 L CB 0.850 43.022 42.059 0.189 0.000 1.184 129 L HN 0.456 nan 8.230 nan 0.000 0.429 130 P HA 0.489 nan 4.420 nan 0.000 0.297 130 P C 0.266 177.730 177.300 0.273 0.000 1.307 130 P CA 0.139 63.395 63.100 0.259 0.000 0.773 130 P CB 1.726 33.548 31.700 0.204 0.000 1.265 131 G N -0.219 108.702 108.800 0.202 0.000 2.496 131 G HA2 -0.114 3.846 3.960 0.000 0.000 0.243 131 G HA3 -0.114 3.846 3.960 0.000 0.000 0.243 131 G C -0.631 174.470 174.900 0.335 0.000 1.176 131 G CA 0.368 45.656 45.100 0.313 0.000 0.940 131 G HN 1.117 nan 8.290 nan 0.000 0.573 132 H N -1.898 117.248 119.070 0.126 0.000 2.960 132 H HA 0.839 5.396 4.556 0.000 0.000 0.338 132 H C 0.742 176.093 175.328 0.040 0.000 1.261 132 H CA -0.227 55.867 56.048 0.076 0.000 1.136 132 H CB 1.899 31.697 29.762 0.061 0.000 1.875 132 H HN 0.642 nan 8.280 nan 0.000 0.550 133 K N -0.792 119.641 120.400 0.055 0.000 2.370 133 K HA 0.139 4.459 4.320 0.000 0.000 0.194 133 K C -0.411 176.198 176.600 0.015 0.000 1.070 133 K CA 0.222 56.494 56.287 -0.026 0.000 0.998 133 K CB 0.676 33.193 32.500 0.028 0.000 0.911 133 K HN 0.555 nan 8.250 nan 0.000 0.533 134 E N 0.118 120.401 120.200 0.139 0.000 2.244 134 E HA 0.049 4.399 4.350 0.000 0.000 0.266 134 E C -1.401 175.370 176.600 0.284 0.000 0.914 134 E CA -0.915 55.592 56.400 0.178 0.000 0.794 134 E CB 1.043 30.830 29.700 0.144 0.000 1.210 134 E HN 0.056 nan 8.360 nan 0.000 0.414 135 Y N 1.661 121.996 120.300 0.058 0.000 2.810 135 Y HA -0.098 4.452 4.550 0.000 0.000 0.332 135 Y C -0.102 175.841 175.900 0.072 0.000 1.243 135 Y CA 0.897 59.015 58.100 0.031 0.000 1.537 135 Y CB 0.470 38.763 38.460 -0.277 0.000 1.265 135 Y HN 0.301 nan 8.280 nan 0.000 0.572 136 E N 5.427 125.253 120.200 -0.623 0.000 2.235 136 E HA 0.399 4.749 4.350 0.000 0.000 0.252 136 E C 0.223 176.366 176.600 -0.761 0.000 0.886 136 E CA -0.148 55.954 56.400 -0.496 0.000 0.767 136 E CB 1.492 30.974 29.700 -0.363 0.000 1.205 136 E HN 0.861 nan 8.360 nan 0.000 0.421 137 A N 3.054 125.574 122.820 -0.500 0.000 1.978 137 A HA -0.250 4.070 4.320 0.000 0.000 0.220 137 A C 1.849 179.352 177.584 -0.135 0.000 1.170 137 A CA 1.560 53.450 52.037 -0.245 0.000 0.636 137 A CB -0.773 18.270 19.000 0.072 0.000 0.810 137 A HN 0.781 nan 8.150 nan 0.000 0.448 138 Y N -0.204 119.985 120.300 -0.185 0.000 2.574 138 Y HA 0.176 4.726 4.550 0.000 0.000 0.294 138 Y C 0.813 176.621 175.900 -0.153 0.000 1.142 138 Y CA -0.042 57.978 58.100 -0.133 0.000 1.314 138 Y CB -0.387 37.998 38.460 -0.124 0.000 0.991 138 Y HN 0.151 nan 8.280 nan 0.000 0.555 139 R N 2.724 122.674 120.500 -0.916 0.000 2.357 139 R HA 0.162 4.502 4.340 0.000 0.000 0.296 139 R C -1.603 174.452 176.300 -0.408 0.000 1.052 139 R CA -1.496 54.105 56.100 -0.832 0.000 0.988 139 R CB 0.362 30.144 30.300 -0.863 0.000 1.025 139 R HN 0.135 nan 8.270 nan 0.000 0.469 140 P HA -0.076 nan 4.420 nan 0.000 0.225 140 P C -0.481 176.847 177.300 0.046 0.000 1.156 140 P CA 1.056 64.089 63.100 -0.112 0.000 0.787 140 P CB 0.208 31.869 31.700 -0.066 0.000 0.802 141 F N -2.559 117.406 119.950 0.026 0.000 2.641 141 F HA 0.574 5.102 4.527 0.000 0.000 0.308 141 F C -0.507 175.319 175.800 0.043 0.000 1.105 141 F CA -1.561 56.469 58.000 0.049 0.000 0.964 141 F CB 0.357 39.382 39.000 0.042 0.000 1.294 141 F HN -0.383 nan 8.300 nan 0.000 0.442 142 Q N 0.789 120.777 119.800 0.314 0.000 2.237 142 Q HA 0.286 4.626 4.340 0.000 0.000 0.219 142 Q C -1.091 175.161 176.000 0.420 0.000 0.999 142 Q CA -0.391 55.612 55.803 0.334 0.000 0.959 142 Q CB 1.214 30.138 28.738 0.310 0.000 1.173 142 Q HN 1.012 nan 8.270 nan 0.000 0.527 143 H N -0.235 119.037 119.070 0.338 0.000 2.696 143 H HA 0.295 4.851 4.556 0.000 0.000 0.221 143 H C -0.646 174.581 175.328 -0.167 0.000 1.399 143 H CA 0.012 56.181 56.048 0.202 0.000 1.408 143 H CB -0.501 29.459 29.762 0.330 0.000 1.853 143 H HN 0.346 nan 8.280 nan 0.000 0.546 144 L N 1.950 122.948 121.223 -0.376 0.000 2.922 144 L HA 0.105 4.445 4.340 0.000 0.000 0.244 144 L C 1.516 178.084 176.870 -0.503 0.000 1.324 144 L CA 0.255 54.719 54.840 -0.627 0.000 1.172 144 L CB -0.101 41.484 42.059 -0.790 0.000 1.545 144 L HN 0.605 nan 8.230 nan 0.000 0.438 145 E N 0.392 120.508 120.200 -0.140 0.000 2.153 145 E HA -0.205 4.145 4.350 0.000 0.000 0.194 145 E C 1.648 178.314 176.600 0.111 0.000 0.988 145 E CA 1.014 57.477 56.400 0.105 0.000 0.811 145 E CB 0.130 30.047 29.700 0.362 0.000 0.746 145 E HN 0.521 nan 8.360 nan 0.000 0.466 146 K N 0.374 120.793 120.400 0.031 0.000 2.283 146 K HA -0.099 4.221 4.320 0.000 0.000 0.202 146 K C 2.148 178.725 176.600 -0.039 0.000 1.048 146 K CA 0.539 56.850 56.287 0.039 0.000 0.948 146 K CB 0.028 32.556 32.500 0.047 0.000 0.742 146 K HN -0.027 nan 8.250 nan 0.000 0.458 147 R N -0.066 120.314 120.500 -0.199 0.000 2.112 147 R HA -0.011 4.329 4.340 0.000 0.000 0.216 147 R C 1.251 177.483 176.300 -0.114 0.000 1.080 147 R CA 0.837 56.800 56.100 -0.229 0.000 0.996 147 R CB 0.183 30.215 30.300 -0.446 0.000 0.902 147 R HN 0.266 nan 8.270 nan 0.000 0.449 148 Y N -1.072 119.118 120.300 -0.184 0.000 2.466 148 Y HA 0.221 4.772 4.550 0.000 0.000 0.272 148 Y C -0.206 175.341 175.900 -0.588 0.000 1.169 148 Y CA -0.655 57.214 58.100 -0.385 0.000 1.285 148 Y CB 0.534 38.693 38.460 -0.501 0.000 1.078 148 Y HN -0.100 nan 8.280 nan 0.000 0.523 149 F N 0.044 120.097 119.950 0.171 0.000 2.645 149 F HA 0.303 4.830 4.527 0.000 0.000 0.310 149 F C -0.550 175.246 175.800 -0.008 0.000 1.102 149 F CA -1.513 56.538 58.000 0.085 0.000 0.952 149 F CB 1.713 40.780 39.000 0.111 0.000 1.326 149 F HN -0.196 nan 8.300 nan 0.000 0.456 150 E N 0.828 121.095 120.200 0.113 0.000 2.244 150 E HA 0.596 4.946 4.350 0.000 0.000 0.266 150 E C -3.034 173.631 176.600 0.108 0.000 0.914 150 E CA -2.519 53.896 56.400 0.026 0.000 0.794 150 E CB 1.796 31.426 29.700 -0.117 0.000 1.210 150 E HN 0.094 nan 8.360 nan 0.000 0.414 151 P HA 0.021 nan 4.420 nan 0.000 0.264 151 P C 0.096 177.461 177.300 0.109 0.000 1.183 151 P CA 0.380 63.508 63.100 0.048 0.000 0.763 151 P CB 0.498 32.186 31.700 -0.020 0.000 0.807 152 G N 2.446 111.233 108.800 -0.022 0.000 2.562 152 G HA2 0.063 4.023 3.960 0.000 0.000 0.233 152 G HA3 0.063 4.023 3.960 0.000 0.000 0.233 152 G C 0.279 175.081 174.900 -0.162 0.000 1.266 152 G CA -0.276 44.724 45.100 -0.166 0.000 0.852 152 G HN 0.622 nan 8.290 nan 0.000 0.581 153 D N 0.652 120.911 120.400 -0.236 0.000 2.538 153 D HA 0.049 4.690 4.640 0.000 0.000 0.231 153 D C 1.143 177.332 176.300 -0.184 0.000 1.229 153 D CA -0.167 53.744 54.000 -0.149 0.000 0.828 153 D CB -0.015 40.761 40.800 -0.039 0.000 1.035 153 D HN 0.344 nan 8.370 nan 0.000 0.495 154 L N -0.394 120.687 121.223 -0.237 0.000 2.858 154 L HA 0.412 4.752 4.340 0.000 0.000 0.251 154 L C 1.302 178.102 176.870 -0.117 0.000 1.149 154 L CA 0.062 54.813 54.840 -0.147 0.000 0.955 154 L CB 0.428 42.415 42.059 -0.120 0.000 1.289 154 L HN 0.259 nan 8.230 nan 0.000 0.542 155 G N 1.080 109.749 108.800 -0.218 0.000 2.598 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 155 G C -0.456 174.256 174.900 -0.313 0.000 1.302 155 G CA -0.271 44.661 45.100 -0.281 0.000 0.903 155 G HN 0.087 nan 8.290 nan 0.000 0.575 156 F N 2.740 122.745 119.950 0.092 0.000 2.366 156 F HA 0.442 4.969 4.527 0.000 0.000 0.357 156 F C -1.387 174.381 175.800 -0.054 0.000 1.107 156 F CA -1.272 56.747 58.000 0.033 0.000 1.208 156 F CB 1.629 40.622 39.000 -0.011 0.000 1.464 156 F HN 0.302 nan 8.300 nan 0.000 0.501 157 P HA 0.244 nan 4.420 nan 0.000 0.276 157 P C -0.688 176.430 177.300 -0.304 0.000 1.244 157 P CA -0.218 62.754 63.100 -0.214 0.000 0.801 157 P CB 2.536 34.000 31.700 -0.393 0.000 1.006 158 V N 2.681 122.356 119.914 -0.399 0.000 2.487 158 V HA 0.343 4.463 4.120 0.000 0.000 0.298 158 V C -0.554 175.319 176.094 -0.367 0.000 1.028 158 V CA -0.408 61.739 62.300 -0.255 0.000 0.860 158 V CB 0.946 32.706 31.823 -0.106 0.000 0.991 158 V HN 0.444 nan 8.190 nan 0.000 0.427 159 Y N 1.187 121.479 120.300 -0.013 0.000 2.549 159 Y HA 0.543 5.094 4.550 0.000 0.000 0.339 159 Y C 0.069 175.950 175.900 -0.032 0.000 1.053 159 Y CA -1.185 56.906 58.100 -0.015 0.000 1.105 159 Y CB 1.288 39.741 38.460 -0.011 0.000 1.258 159 Y HN 0.505 nan 8.280 nan 0.000 0.478 160 D N 1.683 122.176 120.400 0.155 0.000 2.347 160 D HA 0.340 4.981 4.640 0.000 0.000 0.235 160 D C -1.042 175.284 176.300 0.044 0.000 1.149 160 D CA 0.049 54.088 54.000 0.064 0.000 0.850 160 D CB 1.268 42.096 40.800 0.048 0.000 1.061 160 D HN 0.143 nan 8.370 nan 0.000 0.487 161 V N 3.450 123.360 119.914 -0.007 0.000 2.325 161 V HA 0.122 4.242 4.120 0.000 0.000 0.280 161 V C -0.221 175.843 176.094 -0.050 0.000 1.016 161 V CA -0.888 61.389 62.300 -0.038 0.000 0.818 161 V CB 1.198 32.954 31.823 -0.111 0.000 1.019 161 V HN 0.528 nan 8.190 nan 0.000 0.434 162 D N 4.833 125.223 120.400 -0.017 0.000 2.697 162 D HA -0.266 4.374 4.640 0.000 0.000 0.238 162 D C 1.135 177.419 176.300 -0.027 0.000 1.152 162 D CA 1.202 55.194 54.000 -0.014 0.000 0.666 162 D CB -0.694 40.105 40.800 -0.001 0.000 1.037 162 D HN 1.463 nan 8.370 nan 0.000 0.423 163 A N -2.286 120.521 122.820 -0.020 0.000 2.899 163 A HA -0.059 4.261 4.320 0.000 0.000 0.257 163 A C 0.737 178.301 177.584 -0.033 0.000 1.335 163 A CA 1.780 53.805 52.037 -0.020 0.000 0.924 163 A CB -1.571 17.419 19.000 -0.017 0.000 1.105 163 A HN 1.588 nan 8.150 nan 0.000 0.765 164 A N -0.106 122.682 122.820 -0.053 0.000 2.343 164 A HA 0.659 4.979 4.320 0.000 0.000 0.316 164 A C -0.101 177.449 177.584 -0.057 0.000 1.104 164 A CA -0.670 51.325 52.037 -0.071 0.000 0.768 164 A CB 0.836 19.756 19.000 -0.133 0.000 1.213 164 A HN 0.307 nan 8.150 nan 0.000 0.456 165 K N 2.877 123.259 120.400 -0.030 0.000 2.310 165 K HA 0.408 4.728 4.320 0.000 0.000 0.290 165 K C -0.676 175.909 176.600 -0.025 0.000 1.077 165 K CA 0.464 56.743 56.287 -0.013 0.000 0.922 165 K CB 0.578 33.078 32.500 0.001 0.000 1.057 165 K HN 0.756 nan 8.250 nan 0.000 0.479 166 M N 1.316 120.901 119.600 -0.026 0.000 2.383 166 M HA 0.420 4.900 4.480 0.000 0.000 0.325 166 M C 0.449 176.755 176.300 0.010 0.000 1.092 166 M CA -0.790 54.483 55.300 -0.046 0.000 0.961 166 M CB 2.406 34.916 32.600 -0.150 0.000 1.672 166 M HN 0.585 nan 8.290 nan 0.000 0.438 167 G N 2.815 111.603 108.800 -0.019 0.000 2.453 167 G HA2 0.852 4.812 3.960 0.000 0.000 0.323 167 G HA3 0.852 4.812 3.960 0.000 0.000 0.323 167 G C -1.167 173.685 174.900 -0.081 0.000 1.198 167 G CA -0.720 44.359 45.100 -0.035 0.000 0.959 167 G HN 0.626 nan 8.290 nan 0.000 0.482 168 M N 0.758 120.272 119.600 -0.143 0.000 2.528 168 M HA 0.596 5.076 4.480 0.000 0.000 0.321 168 M C -1.010 175.012 176.300 -0.463 0.000 1.153 168 M CA -0.694 54.450 55.300 -0.260 0.000 0.951 168 M CB 2.333 34.857 32.600 -0.126 0.000 1.705 168 M HN 0.600 nan 8.290 nan 0.000 0.451 169 F N 0.746 120.513 119.950 -0.306 0.000 2.613 169 F HA 0.889 5.416 4.527 0.000 0.000 0.314 169 F C -1.683 174.164 175.800 0.078 0.000 1.075 169 F CA -1.302 56.562 58.000 -0.227 0.000 0.945 169 F CB 1.111 39.945 39.000 -0.277 0.000 1.310 169 F HN 0.423 nan 8.300 nan 0.000 0.467 170 I N 2.850 123.732 120.570 0.520 0.000 2.468 170 I HA 0.556 4.726 4.170 0.000 0.000 0.285 170 I C 0.634 177.072 176.117 0.534 0.000 1.039 170 I CA -0.559 60.986 61.300 0.408 0.000 1.074 170 I CB 1.355 39.551 38.000 0.327 0.000 1.228 170 I HN 1.190 nan 8.210 nan 0.000 0.436 171 A N 6.088 129.248 122.820 0.566 0.000 5.228 171 A HA -0.382 3.938 4.320 0.000 0.000 0.354 171 A C 1.964 179.791 177.584 0.405 0.000 1.628 171 A CA 2.287 54.624 52.037 0.500 0.000 0.701 171 A CB -1.437 17.787 19.000 0.374 0.000 1.503 171 A HN 0.893 nan 8.150 nan 0.000 0.412 172 N N -0.026 118.885 118.700 0.352 0.000 2.182 172 N HA -0.254 4.486 4.740 0.000 0.000 0.192 172 N C 1.208 176.968 175.510 0.417 0.000 1.007 172 N CA 2.219 55.471 53.050 0.336 0.000 0.873 172 N CB -0.552 38.164 38.487 0.382 0.000 0.998 172 N HN 0.631 nan 8.380 nan 0.000 0.436 173 D N 0.744 121.431 120.400 0.479 0.000 2.158 173 D HA -0.215 4.425 4.640 0.000 0.000 0.197 173 D C 1.975 178.423 176.300 0.246 0.000 0.995 173 D CA 0.912 55.206 54.000 0.490 0.000 0.846 173 D CB -0.327 40.812 40.800 0.565 0.000 0.941 173 D HN 0.645 nan 8.370 nan 0.000 0.456 174 R N 0.968 121.488 120.500 0.033 0.000 2.249 174 R HA -0.051 4.290 4.340 0.000 0.000 0.230 174 R C 1.522 177.884 176.300 0.103 0.000 1.121 174 R CA 0.878 56.894 56.100 -0.140 0.000 0.997 174 R CB -0.293 29.711 30.300 -0.493 0.000 0.867 174 R HN 0.152 nan 8.270 nan 0.000 0.465 175 R N -0.400 120.076 120.500 -0.041 0.000 2.297 175 R HA 0.081 4.421 4.340 0.000 0.000 0.197 175 R C -0.461 175.536 176.300 -0.505 0.000 0.943 175 R CA 0.233 56.145 56.100 -0.312 0.000 1.038 175 R CB 0.181 30.212 30.300 -0.447 0.000 0.957 175 R HN 0.161 nan 8.270 nan 0.000 0.484 176 W N 2.374 123.593 121.300 -0.135 0.000 2.291 176 W HA 0.292 4.952 4.660 0.000 0.000 0.312 176 W C -1.570 174.910 176.519 -0.065 0.000 1.061 176 W CA -2.485 54.742 57.345 -0.197 0.000 1.296 176 W CB 1.066 30.224 29.460 -0.504 0.000 1.223 176 W HN -0.148 nan 8.180 nan 0.000 0.421 177 P HA -0.236 nan 4.420 nan 0.000 0.219 177 P C 0.738 178.058 177.300 0.033 0.000 1.146 177 P CA 1.754 64.847 63.100 -0.013 0.000 0.808 177 P CB 0.554 32.178 31.700 -0.127 0.000 0.779 178 E N 0.488 120.721 120.200 0.054 0.000 2.077 178 E HA -0.119 4.231 4.350 0.000 0.000 0.193 178 E C 2.363 178.838 176.600 -0.208 0.000 0.989 178 E CA 1.597 57.984 56.400 -0.020 0.000 0.800 178 E CB -1.033 28.709 29.700 0.069 0.000 0.746 178 E HN 0.218 nan 8.360 nan 0.000 0.452 179 A N 0.211 122.860 122.820 -0.286 0.000 1.877 179 A HA -0.186 4.135 4.320 0.000 0.000 0.216 179 A C 1.880 179.183 177.584 -0.469 0.000 1.186 179 A CA 1.482 53.022 52.037 -0.829 0.000 0.620 179 A CB -1.126 17.609 19.000 -0.443 0.000 0.822 179 A HN 0.375 nan 8.150 nan 0.000 0.443 180 W N -0.598 120.535 121.300 -0.278 0.000 2.355 180 W HA -0.123 4.537 4.660 0.000 0.000 0.309 180 W C 2.507 178.934 176.519 -0.154 0.000 1.206 180 W CA 1.738 58.974 57.345 -0.182 0.000 1.284 180 W CB -0.318 29.040 29.460 -0.170 0.000 1.145 180 W HN 0.286 nan 8.180 nan 0.000 0.502 181 R N 0.601 121.139 120.500 0.064 0.000 2.081 181 R HA -0.129 4.211 4.340 0.000 0.000 0.235 181 R C 1.859 178.148 176.300 -0.019 0.000 1.131 181 R CA 1.794 57.884 56.100 -0.016 0.000 0.960 181 R CB -1.139 29.091 30.300 -0.118 0.000 0.856 181 R HN 0.096 nan 8.270 nan 0.000 0.436 182 V N 0.612 120.481 119.914 -0.075 0.000 2.343 182 V HA -0.274 3.846 4.120 0.000 0.000 0.247 182 V C 2.305 178.411 176.094 0.020 0.000 1.051 182 V CA 2.232 64.518 62.300 -0.022 0.000 1.036 182 V CB -0.417 31.398 31.823 -0.013 0.000 0.654 182 V HN 0.363 nan 8.190 nan 0.000 0.451 183 M N -0.060 119.531 119.600 -0.015 0.000 2.254 183 M HA -0.019 4.461 4.480 0.000 0.000 0.265 183 M C 2.234 178.572 176.300 0.063 0.000 1.066 183 M CA 1.714 57.020 55.300 0.011 0.000 1.123 183 M CB -0.719 31.854 32.600 -0.046 0.000 1.388 183 M HN 0.485 nan 8.290 nan 0.000 0.425 184 G N 0.563 109.433 108.800 0.117 0.000 2.402 184 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 184 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 184 G C 1.471 176.534 174.900 0.272 0.000 1.162 184 G CA 0.400 45.622 45.100 0.204 0.000 0.777 184 G HN 0.336 nan 8.290 nan 0.000 0.539 185 L N -0.299 121.078 121.223 0.256 0.000 2.275 185 L HA 0.055 4.395 4.340 0.000 0.000 0.215 185 L C 2.725 179.679 176.870 0.140 0.000 1.119 185 L CA 0.562 55.549 54.840 0.245 0.000 0.790 185 L CB -0.075 42.057 42.059 0.121 0.000 0.919 185 L HN 0.135 nan 8.230 nan 0.000 0.443 186 R N -0.168 120.386 120.500 0.090 0.000 2.334 186 R HA 0.141 4.481 4.340 0.000 0.000 0.220 186 R C 1.118 177.436 176.300 0.030 0.000 0.917 186 R CA 0.554 56.680 56.100 0.044 0.000 1.073 186 R CB 0.265 30.573 30.300 0.013 0.000 1.056 186 R HN 0.372 nan 8.270 nan 0.000 0.506 187 G N 0.844 109.671 108.800 0.046 0.000 2.137 187 G HA2 -0.313 3.647 3.960 0.000 0.000 0.237 187 G HA3 -0.313 3.647 3.960 0.000 0.000 0.237 187 G C 0.234 175.145 174.900 0.020 0.000 1.002 187 G CA -0.002 45.110 45.100 0.019 0.000 0.702 187 G HN 0.491 nan 8.290 nan 0.000 0.515 188 A N -0.398 122.441 122.820 0.032 0.000 2.540 188 A HA 0.542 4.862 4.320 0.000 0.000 0.239 188 A C 1.081 178.703 177.584 0.063 0.000 1.061 188 A CA 1.347 53.406 52.037 0.036 0.000 0.758 188 A CB 0.200 19.221 19.000 0.035 0.000 0.991 188 A HN 0.590 nan 8.150 nan 0.000 0.502 189 E N 1.314 121.558 120.200 0.072 0.000 2.340 189 E HA 0.233 4.584 4.350 0.000 0.000 0.198 189 E C -0.385 176.340 176.600 0.209 0.000 0.961 189 E CA 0.468 56.949 56.400 0.136 0.000 0.905 189 E CB 0.374 30.138 29.700 0.107 0.000 0.884 189 E HN 0.734 nan 8.360 nan 0.000 0.491 190 I N 1.686 122.327 120.570 0.117 0.000 2.533 190 I HA 0.362 4.532 4.170 0.000 0.000 0.290 190 I C -0.917 175.240 176.117 0.067 0.000 1.056 190 I CA -0.653 60.722 61.300 0.124 0.000 1.057 190 I CB 2.295 40.292 38.000 -0.006 0.000 1.240 190 I HN -0.116 nan 8.210 nan 0.000 0.423 191 I N 6.131 126.768 120.570 0.112 0.000 2.410 191 I HA 0.457 4.627 4.170 0.000 0.000 0.286 191 I C -0.416 175.771 176.117 0.117 0.000 1.009 191 I CA -0.484 60.829 61.300 0.023 0.000 1.111 191 I CB 1.539 39.456 38.000 -0.138 0.000 1.262 191 I HN 0.687 nan 8.210 nan 0.000 0.443 192 C N 3.174 122.475 119.300 0.001 0.000 3.080 192 C HA 1.076 5.536 4.460 0.000 0.000 0.307 192 C C 0.071 174.621 174.990 -0.733 0.000 1.311 192 C CA -0.487 58.479 59.018 -0.087 0.000 1.533 192 C CB 1.090 28.839 27.740 0.015 0.000 1.970 192 C HN 1.009 nan 8.230 nan 0.000 0.467 193 G N -0.448 107.811 108.800 -0.901 0.000 2.342 193 G HA2 0.745 4.705 3.960 0.000 0.000 0.297 193 G HA3 0.745 4.705 3.960 0.000 0.000 0.297 193 G C -0.812 173.892 174.900 -0.327 0.000 1.313 193 G CA 0.154 44.640 45.100 -1.022 0.000 0.830 193 G HN 1.787 nan 8.290 nan 0.000 0.506 194 G N -1.792 106.962 108.800 -0.076 0.000 2.816 194 G HA2 0.971 4.932 3.960 0.000 0.000 0.288 194 G HA3 0.971 4.932 3.960 0.000 0.000 0.288 194 G C -1.329 173.762 174.900 0.319 0.000 1.334 194 G CA -0.328 44.852 45.100 0.133 0.000 0.978 194 G HN 1.802 nan 8.290 nan 0.000 0.493 195 Y N -2.279 118.097 120.300 0.126 0.000 2.641 195 Y HA 0.625 5.176 4.550 0.000 0.000 0.333 195 Y C -1.301 174.575 175.900 -0.040 0.000 1.174 195 Y CA -1.564 56.587 58.100 0.084 0.000 1.057 195 Y CB 1.291 39.823 38.460 0.120 0.000 1.322 195 Y HN 0.357 nan 8.280 nan 0.000 0.457 196 N N 1.871 120.560 118.700 -0.018 0.000 2.623 196 N HA 0.306 5.046 4.740 0.000 0.000 0.256 196 N C -1.526 173.858 175.510 -0.211 0.000 1.045 196 N CA -0.447 52.416 53.050 -0.312 0.000 0.863 196 N CB 2.029 39.990 38.487 -0.878 0.000 1.182 196 N HN 0.721 nan 8.380 nan 0.000 0.523 197 T N 2.447 117.001 114.554 0.001 0.000 2.912 197 T HA 0.342 4.693 4.350 0.000 0.000 0.326 197 T C -2.547 172.149 174.700 -0.006 0.000 1.080 197 T CA -1.277 60.837 62.100 0.024 0.000 1.000 197 T CB 1.763 70.666 68.868 0.058 0.000 1.008 197 T HN 0.112 nan 8.240 nan 0.000 0.473 198 P HA 0.087 nan 4.420 nan 0.000 0.266 198 P C 1.177 178.535 177.300 0.095 0.000 1.195 198 P CA -0.147 62.957 63.100 0.007 0.000 0.768 198 P CB 0.454 32.192 31.700 0.063 0.000 0.838 199 T N -1.715 112.901 114.554 0.104 0.000 3.148 199 T HA -0.037 4.313 4.350 0.000 0.000 0.253 199 T C 0.499 175.332 174.700 0.222 0.000 1.134 199 T CA 0.699 62.876 62.100 0.128 0.000 1.051 199 T CB -0.683 68.238 68.868 0.090 0.000 0.959 199 T HN 0.417 nan 8.240 nan 0.000 0.525 200 H N 1.563 120.753 119.070 0.200 0.000 2.459 200 H HA 0.545 5.101 4.556 0.000 0.000 0.332 200 H C -0.824 174.640 175.328 0.227 0.000 1.094 200 H CA -1.316 54.868 56.048 0.226 0.000 1.224 200 H CB 0.903 30.847 29.762 0.304 0.000 1.449 200 H HN -0.001 nan 8.280 nan 0.000 0.484 201 N N 6.310 124.780 118.700 -0.383 0.000 2.816 201 N HA 0.191 4.932 4.740 0.000 0.000 0.236 201 N C -2.157 173.007 175.510 -0.577 0.000 1.076 201 N CA -2.187 50.670 53.050 -0.322 0.000 0.902 201 N CB 1.184 39.615 38.487 -0.094 0.000 1.149 201 N HN 0.474 nan 8.380 nan 0.000 0.506 202 P HA -0.103 nan 4.420 nan 0.000 0.216 202 P C -1.417 175.829 177.300 -0.089 0.000 1.157 202 P CA 1.494 64.318 63.100 -0.461 0.000 0.880 202 P CB -0.369 30.996 31.700 -0.559 0.000 0.791 203 P HA -0.050 nan 4.420 nan 0.000 0.217 203 P C 0.000 177.260 177.300 -0.067 0.000 1.150 203 P CA 1.343 64.464 63.100 0.035 0.000 0.832 203 P CB 0.064 31.767 31.700 0.005 0.000 0.787 204 V N 0.546 120.378 119.914 -0.136 0.000 2.462 204 V HA 0.153 4.273 4.120 0.000 0.000 0.257 204 V C -1.703 174.286 176.094 -0.174 0.000 0.944 204 V CA -1.063 61.102 62.300 -0.224 0.000 0.903 204 V CB 1.336 32.895 31.823 -0.441 0.000 1.128 204 V HN 0.062 nan 8.190 nan 0.000 0.486 205 P HA -0.197 nan 4.420 nan 0.000 0.222 205 P C 1.274 178.641 177.300 0.111 0.000 1.147 205 P CA 1.059 64.180 63.100 0.035 0.000 0.790 205 P CB 0.363 32.146 31.700 0.137 0.000 0.780 206 Q N -0.555 119.285 119.800 0.067 0.000 2.515 206 Q HA -0.133 4.207 4.340 0.000 0.000 0.212 206 Q C 0.905 177.122 176.000 0.361 0.000 0.970 206 Q CA 1.112 57.027 55.803 0.187 0.000 0.941 206 Q CB -1.189 27.629 28.738 0.133 0.000 0.998 206 Q HN 0.550 nan 8.270 nan 0.000 0.518 207 H N -0.304 118.818 119.070 0.088 0.000 2.652 207 H HA 0.096 4.652 4.556 0.000 0.000 0.274 207 H C 0.534 175.836 175.328 -0.044 0.000 1.021 207 H CA -0.370 55.671 56.048 -0.012 0.000 1.187 207 H CB 0.779 30.579 29.762 0.062 0.000 1.505 207 H HN 0.191 nan 8.280 nan 0.000 0.530 208 D N 0.894 121.418 120.400 0.207 0.000 2.133 208 D HA -0.203 4.437 4.640 0.000 0.000 0.192 208 D C 2.094 178.476 176.300 0.137 0.000 1.001 208 D CA 1.402 55.516 54.000 0.191 0.000 0.844 208 D CB -0.357 40.601 40.800 0.264 0.000 0.944 208 D HN 0.674 nan 8.370 nan 0.000 0.447 209 H N -0.205 118.906 119.070 0.067 0.000 2.563 209 H HA 0.040 4.596 4.556 0.000 0.000 0.272 209 H C 1.506 176.827 175.328 -0.011 0.000 1.005 209 H CA 0.422 56.486 56.048 0.027 0.000 1.171 209 H CB -0.538 29.230 29.762 0.009 0.000 1.351 209 H HN 0.228 nan 8.280 nan 0.000 0.602 210 L N 0.575 121.554 121.223 -0.407 0.000 2.728 210 L HA 0.112 4.453 4.340 0.000 0.000 0.238 210 L C 1.720 178.455 176.870 -0.225 0.000 1.143 210 L CA 0.020 54.612 54.840 -0.414 0.000 0.937 210 L CB 0.212 41.819 42.059 -0.754 0.000 1.225 210 L HN 0.083 nan 8.230 nan 0.000 0.507 211 T N -0.556 113.965 114.554 -0.055 0.000 2.665 211 T HA -0.248 4.102 4.350 0.000 0.000 0.268 211 T C 2.116 176.865 174.700 0.081 0.000 1.035 211 T CA 2.171 64.294 62.100 0.038 0.000 1.151 211 T CB -0.067 68.838 68.868 0.062 0.000 0.862 211 T HN 0.353 nan 8.240 nan 0.000 0.438 212 S N 0.516 116.286 115.700 0.117 0.000 2.355 212 S HA -0.109 4.361 4.470 0.000 0.000 0.222 212 S C 1.807 176.527 174.600 0.199 0.000 1.031 212 S CA 1.108 59.451 58.200 0.238 0.000 0.993 212 S CB -0.642 62.759 63.200 0.335 0.000 0.859 212 S HN 0.432 nan 8.310 nan 0.000 0.453 213 F N 2.106 122.039 119.950 -0.028 0.000 2.065 213 F HA -0.163 4.364 4.527 0.000 0.000 0.298 213 F C 2.081 177.850 175.800 -0.051 0.000 1.112 213 F CA 2.453 60.396 58.000 -0.095 0.000 1.212 213 F CB -1.051 37.819 39.000 -0.217 0.000 0.975 213 F HN 0.431 nan 8.300 nan 0.000 0.476 214 H N -2.676 116.236 119.070 -0.264 0.000 2.389 214 H HA -0.173 4.383 4.556 0.000 0.000 0.299 214 H C 2.120 177.270 175.328 -0.296 0.000 1.081 214 H CA 1.171 56.987 56.048 -0.388 0.000 1.345 214 H CB -0.261 29.390 29.762 -0.185 0.000 1.393 214 H HN 0.474 nan 8.280 nan 0.000 0.520 215 H N 0.882 119.878 119.070 -0.123 0.000 2.299 215 H HA -0.070 4.486 4.556 0.000 0.000 0.302 215 H C 2.099 177.311 175.328 -0.195 0.000 1.078 215 H CA 1.482 57.420 56.048 -0.183 0.000 1.323 215 H CB -0.392 29.255 29.762 -0.190 0.000 1.381 215 H HN 0.201 nan 8.280 nan 0.000 0.498 216 L N -0.374 120.587 121.223 -0.437 0.000 2.093 216 L HA -0.094 4.247 4.340 0.000 0.000 0.208 216 L C 2.485 179.117 176.870 -0.397 0.000 1.085 216 L CA 0.839 55.404 54.840 -0.459 0.000 0.755 216 L CB -0.419 41.495 42.059 -0.243 0.000 0.904 216 L HN 0.310 nan 8.230 nan 0.000 0.435 217 L N -0.482 120.468 121.223 -0.455 0.000 2.046 217 L HA -0.192 4.149 4.340 0.000 0.000 0.208 217 L C 2.578 179.196 176.870 -0.421 0.000 1.077 217 L CA 1.817 56.365 54.840 -0.487 0.000 0.747 217 L CB -0.494 41.119 42.059 -0.744 0.000 0.896 217 L HN 0.074 nan 8.230 nan 0.000 0.432 218 S N -0.811 114.645 115.700 -0.406 0.000 2.368 218 S HA -0.146 4.324 4.470 0.000 0.000 0.225 218 S C 1.896 176.230 174.600 -0.444 0.000 1.030 218 S CA 1.649 59.613 58.200 -0.394 0.000 0.999 218 S CB -0.262 62.765 63.200 -0.288 0.000 0.844 218 S HN 0.386 nan 8.310 nan 0.000 0.459 219 M N 1.400 120.788 119.600 -0.352 0.000 2.132 219 M HA -0.038 4.442 4.480 0.000 0.000 0.263 219 M C 2.205 178.304 176.300 -0.336 0.000 1.065 219 M CA 1.387 56.544 55.300 -0.239 0.000 1.122 219 M CB -1.479 31.021 32.600 -0.167 0.000 1.365 219 M HN 0.355 nan 8.290 nan 0.000 0.411 220 Q N -0.169 119.447 119.800 -0.308 0.000 2.084 220 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 220 Q C 2.234 178.066 176.000 -0.281 0.000 0.978 220 Q CA 1.738 57.392 55.803 -0.249 0.000 0.844 220 Q CB -0.260 28.349 28.738 -0.215 0.000 0.898 220 Q HN 0.569 nan 8.270 nan 0.000 0.426 221 A N 0.802 123.403 122.820 -0.364 0.000 1.898 221 A HA -0.080 4.240 4.320 0.000 0.000 0.216 221 A C 2.279 179.529 177.584 -0.556 0.000 1.181 221 A CA 1.540 53.375 52.037 -0.337 0.000 0.620 221 A CB -1.144 17.644 19.000 -0.353 0.000 0.819 221 A HN 0.475 nan 8.150 nan 0.000 0.442 222 G N -0.829 107.323 108.800 -1.080 0.000 2.418 222 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 222 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 222 G C 1.867 176.155 174.900 -1.019 0.000 1.158 222 G CA 1.335 45.323 45.100 -1.853 0.000 0.771 222 G HN 0.466 nan 8.290 nan 0.000 0.545 223 S N -0.442 114.856 115.700 -0.671 0.000 2.348 223 S HA -0.120 4.351 4.470 0.000 0.000 0.221 223 S C 1.982 176.544 174.600 -0.064 0.000 1.033 223 S CA 1.279 59.404 58.200 -0.125 0.000 1.010 223 S CB -0.442 62.735 63.200 -0.039 0.000 0.891 223 S HN 0.501 nan 8.310 nan 0.000 0.442 224 Y N 2.447 122.629 120.300 -0.197 0.000 2.097 224 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 224 Y C 2.209 178.118 175.900 0.014 0.000 1.152 224 Y CA 1.856 59.919 58.100 -0.061 0.000 1.136 224 Y CB -0.840 37.587 38.460 -0.056 0.000 0.975 224 Y HN 0.313 nan 8.280 nan 0.000 0.498 225 Q N -0.371 119.145 119.800 -0.474 0.000 2.437 225 Q HA -0.096 4.244 4.340 0.000 0.000 0.210 225 Q C 0.942 176.546 176.000 -0.661 0.000 0.972 225 Q CA 0.994 56.212 55.803 -0.976 0.000 0.903 225 Q CB -0.054 28.242 28.738 -0.737 0.000 0.967 225 Q HN 0.581 nan 8.270 nan 0.000 0.486 226 N N -0.651 117.902 118.700 -0.245 0.000 2.171 226 N HA 0.069 4.809 4.740 0.000 0.000 0.212 226 N C 0.299 175.798 175.510 -0.018 0.000 1.184 226 N CA 0.641 53.685 53.050 -0.009 0.000 0.888 226 N CB 1.528 40.095 38.487 0.135 0.000 1.038 226 N HN 0.248 nan 8.380 nan 0.000 0.517 227 G N 1.493 110.286 108.800 -0.013 0.000 2.356 227 G HA2 -0.209 3.751 3.960 0.000 0.000 0.296 227 G HA3 -0.209 3.751 3.960 0.000 0.000 0.296 227 G C -0.056 174.836 174.900 -0.013 0.000 1.022 227 G CA 0.629 45.728 45.100 -0.001 0.000 0.961 227 G HN 0.531 nan 8.290 nan 0.000 0.510 228 A N -0.836 122.002 122.820 0.030 0.000 2.365 228 A HA 0.765 5.085 4.320 0.000 0.000 0.318 228 A C -0.133 177.516 177.584 0.109 0.000 1.091 228 A CA -0.881 51.222 52.037 0.111 0.000 0.763 228 A CB 1.080 20.210 19.000 0.217 0.000 1.248 228 A HN 0.564 nan 8.150 nan 0.000 0.442 229 W N 1.453 122.821 121.300 0.112 0.000 2.184 229 W HA 0.471 5.132 4.660 0.000 0.000 0.338 229 W C 0.882 177.499 176.519 0.163 0.000 1.257 229 W CA 1.078 58.490 57.345 0.111 0.000 1.243 229 W CB 1.203 30.704 29.460 0.067 0.000 1.122 229 W HN 0.878 nan 8.180 nan 0.000 0.585 230 S N 1.071 117.030 115.700 0.432 0.000 2.618 230 S HA 0.941 5.411 4.470 0.000 0.000 0.277 230 S C -1.079 173.737 174.600 0.360 0.000 1.138 230 S CA -0.988 57.454 58.200 0.405 0.000 0.844 230 S CB 2.005 65.537 63.200 0.553 0.000 1.127 230 S HN 1.014 nan 8.310 nan 0.000 0.474 231 A N 0.234 123.274 122.820 0.366 0.000 2.517 231 A HA 0.914 5.234 4.320 0.000 0.000 0.297 231 A C -0.766 177.068 177.584 0.415 0.000 1.050 231 A CA -0.391 51.840 52.037 0.324 0.000 0.694 231 A CB 1.238 20.377 19.000 0.232 0.000 1.277 231 A HN 2.049 nan 8.150 nan 0.000 0.400 232 A N 1.095 124.188 122.820 0.455 0.000 2.353 232 A HA 0.808 5.128 4.320 0.000 0.000 0.299 232 A C -0.153 177.749 177.584 0.530 0.000 1.089 232 A CA 0.167 52.587 52.037 0.638 0.000 0.736 232 A CB 0.991 20.494 19.000 0.838 0.000 1.195 232 A HN 2.349 nan 8.150 nan 0.000 0.447 233 A N 2.239 125.244 122.820 0.309 0.000 2.256 233 A HA 0.721 5.041 4.320 0.000 0.000 0.317 233 A C 0.529 177.910 177.584 -0.339 0.000 1.318 233 A CA 0.165 52.245 52.037 0.073 0.000 0.894 233 A CB 0.298 19.340 19.000 0.070 0.000 1.165 233 A HN 1.571 nan 8.150 nan 0.000 0.525 234 G N 0.945 109.362 108.800 -0.638 0.000 2.437 234 G HA2 0.519 4.480 3.960 0.000 0.000 0.319 234 G HA3 0.519 4.480 3.960 0.000 0.000 0.319 234 G C -0.370 174.253 174.900 -0.461 0.000 1.158 234 G CA -0.691 43.673 45.100 -1.228 0.000 0.899 234 G HN 0.761 nan 8.290 nan 0.000 0.502 235 K N 0.297 120.469 120.400 -0.380 0.000 2.316 235 K HA 0.647 4.967 4.320 0.000 0.000 0.267 235 K C 0.009 176.518 176.600 -0.151 0.000 1.025 235 K CA -0.420 55.763 56.287 -0.175 0.000 0.896 235 K CB 0.927 33.358 32.500 -0.114 0.000 1.124 235 K HN 0.599 nan 8.250 nan 0.000 0.451 236 A N 3.053 125.818 122.820 -0.092 0.000 2.347 236 A HA 0.956 5.276 4.320 0.000 0.000 0.301 236 A C 0.125 177.687 177.584 -0.037 0.000 1.163 236 A CA -0.286 51.716 52.037 -0.058 0.000 0.860 236 A CB 0.782 19.764 19.000 -0.031 0.000 1.367 236 A HN 1.069 nan 8.150 nan 0.000 0.461 237 G N -1.813 106.970 108.800 -0.028 0.000 2.710 237 G HA2 0.286 4.246 3.960 0.000 0.000 0.668 237 G HA3 0.286 4.246 3.960 0.000 0.000 0.668 237 G C -0.296 174.591 174.900 -0.021 0.000 1.320 237 G CA -0.007 45.083 45.100 -0.017 0.000 0.860 237 G HN 1.840 nan 8.290 nan 0.000 0.538 238 M N 1.373 120.969 119.600 -0.007 0.000 2.383 238 M HA 0.489 4.969 4.480 0.000 0.000 0.337 238 M C 0.252 176.555 176.300 0.006 0.000 1.422 238 M CA 0.047 55.344 55.300 -0.005 0.000 1.333 238 M CB -0.045 32.562 32.600 0.011 0.000 1.488 238 M HN 0.508 nan 8.290 nan 0.000 0.454 239 E N 3.987 124.180 120.200 -0.012 0.000 2.113 239 E HA 0.161 4.511 4.350 0.000 0.000 0.273 239 E C -0.546 176.077 176.600 0.039 0.000 0.924 239 E CA -0.171 56.241 56.400 0.020 0.000 0.764 239 E CB 0.559 30.261 29.700 0.003 0.000 1.104 239 E HN 0.578 nan 8.360 nan 0.000 0.406 240 E N 4.164 124.434 120.200 0.116 0.000 2.269 240 E HA -0.297 4.053 4.350 0.000 0.000 0.223 240 E C -0.439 176.245 176.600 0.140 0.000 1.244 240 E CA 0.854 57.374 56.400 0.199 0.000 0.713 240 E CB -1.493 28.443 29.700 0.393 0.000 1.178 240 E HN 0.865 nan 8.360 nan 0.000 0.370 241 N N -2.966 115.785 118.700 0.086 0.000 2.878 241 N HA -0.228 4.512 4.740 0.000 0.000 0.247 241 N C -0.096 175.422 175.510 0.013 0.000 1.021 241 N CA 1.347 54.437 53.050 0.068 0.000 0.873 241 N CB -1.704 36.853 38.487 0.116 0.000 1.128 241 N HN 0.524 nan 8.380 nan 0.000 0.571 242 C N 1.608 120.861 119.300 -0.078 0.000 2.322 242 C HA 0.637 5.097 4.460 0.000 0.000 0.324 242 C C 0.547 175.437 174.990 -0.167 0.000 1.249 242 C CA -1.006 57.870 59.018 -0.237 0.000 1.453 242 C CB 0.255 27.654 27.740 -0.569 0.000 2.145 242 C HN 0.304 nan 8.230 nan 0.000 0.466 243 M N 6.874 126.416 119.600 -0.096 0.000 2.188 243 M HA 0.484 4.964 4.480 0.000 0.000 0.354 243 M C -1.035 175.223 176.300 -0.071 0.000 1.342 243 M CA 0.224 55.493 55.300 -0.051 0.000 1.117 243 M CB 0.121 32.721 32.600 0.001 0.000 1.670 243 M HN 0.630 nan 8.290 nan 0.000 0.466 244 L N 5.425 126.606 121.223 -0.070 0.000 2.325 244 L HA 0.498 4.839 4.340 0.000 0.000 0.278 244 L C -0.537 176.316 176.870 -0.028 0.000 1.023 244 L CA -1.325 53.472 54.840 -0.072 0.000 0.811 244 L CB 1.551 43.544 42.059 -0.110 0.000 1.249 244 L HN 0.642 nan 8.230 nan 0.000 0.431 245 L N 1.597 122.823 121.223 0.005 0.000 2.453 245 L HA 0.356 4.696 4.340 0.000 0.000 0.272 245 L C 0.665 177.577 176.870 0.070 0.000 1.182 245 L CA 0.712 55.570 54.840 0.030 0.000 0.858 245 L CB 1.048 43.129 42.059 0.036 0.000 1.120 245 L HN 0.671 nan 8.230 nan 0.000 0.474 246 G N 1.490 110.308 108.800 0.030 0.000 3.329 246 G HA2 0.138 4.099 3.960 0.000 0.000 0.180 246 G HA3 0.138 4.099 3.960 0.000 0.000 0.180 246 G C -0.122 174.926 174.900 0.246 0.000 1.640 246 G CA 0.013 45.161 45.100 0.080 0.000 1.018 246 G HN 0.915 nan 8.290 nan 0.000 0.581 247 H N -0.630 118.548 119.070 0.180 0.000 2.692 247 H HA -0.141 4.416 4.556 0.000 0.000 0.316 247 H C 0.067 175.626 175.328 0.386 0.000 1.176 247 H CA -0.158 56.036 56.048 0.243 0.000 1.142 247 H CB -1.301 28.614 29.762 0.254 0.000 1.475 247 H HN 0.234 nan 8.280 nan 0.000 0.423 248 S N 0.275 116.238 115.700 0.439 0.000 2.579 248 S HA 0.337 4.807 4.470 0.000 0.000 0.275 248 S C 0.663 175.471 174.600 0.346 0.000 1.345 248 S CA 0.101 58.563 58.200 0.437 0.000 1.031 248 S CB 1.247 64.596 63.200 0.248 0.000 0.892 248 S HN 0.579 nan 8.310 nan 0.000 0.529 249 C N 1.262 120.765 119.300 0.338 0.000 3.318 249 C HA 0.785 5.245 4.460 0.000 0.000 0.322 249 C C -1.102 174.019 174.990 0.219 0.000 1.398 249 C CA -1.102 58.051 59.018 0.225 0.000 1.339 249 C CB -0.112 27.723 27.740 0.159 0.000 1.668 249 C HN 0.758 nan 8.230 nan 0.000 0.462 250 I N 1.575 122.254 120.570 0.181 0.000 2.498 250 I HA 0.661 4.831 4.170 0.000 0.000 0.290 250 I C -0.768 175.471 176.117 0.204 0.000 1.032 250 I CA -0.601 60.826 61.300 0.212 0.000 1.073 250 I CB 2.044 40.160 38.000 0.194 0.000 1.251 250 I HN 0.603 nan 8.210 nan 0.000 0.426 251 V N 4.580 124.637 119.914 0.239 0.000 2.656 251 V HA 0.673 4.794 4.120 0.000 0.000 0.307 251 V C 0.310 176.490 176.094 0.143 0.000 1.051 251 V CA -0.662 61.730 62.300 0.153 0.000 0.893 251 V CB 1.796 33.672 31.823 0.089 0.000 0.999 251 V HN 0.849 nan 8.190 nan 0.000 0.426 252 A N 5.108 127.873 122.820 -0.090 0.000 2.272 252 A HA 0.645 4.966 4.320 0.000 0.000 0.275 252 A C -1.755 175.496 177.584 -0.556 0.000 1.096 252 A CA -1.368 50.280 52.037 -0.649 0.000 0.822 252 A CB 0.101 18.747 19.000 -0.589 0.000 1.088 252 A HN 0.697 nan 8.150 nan 0.000 0.495 253 P HA -0.081 nan 4.420 nan 0.000 0.228 253 P C 1.123 178.339 177.300 -0.141 0.000 1.151 253 P CA 1.834 64.691 63.100 -0.405 0.000 0.770 253 P CB 0.009 31.433 31.700 -0.459 0.000 0.786 254 T N -6.095 108.358 114.554 -0.168 0.000 3.081 254 T HA 0.320 4.671 4.350 0.000 0.000 0.250 254 T C 1.599 176.269 174.700 -0.051 0.000 1.100 254 T CA 0.499 62.581 62.100 -0.030 0.000 1.038 254 T CB -0.541 68.259 68.868 -0.113 0.000 0.962 254 T HN 0.194 nan 8.240 nan 0.000 0.516 255 G N 1.250 110.003 108.800 -0.078 0.000 2.175 255 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 255 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 255 G C -0.248 174.576 174.900 -0.126 0.000 0.982 255 G CA -0.153 44.888 45.100 -0.099 0.000 0.641 255 G HN 0.627 nan 8.290 nan 0.000 0.527 256 E N 0.192 120.317 120.200 -0.124 0.000 2.316 256 E HA 0.439 4.790 4.350 0.000 0.000 0.275 256 E C 0.591 177.160 176.600 -0.053 0.000 1.029 256 E CA -0.399 55.944 56.400 -0.095 0.000 0.871 256 E CB 1.006 30.653 29.700 -0.089 0.000 1.022 256 E HN 0.406 nan 8.360 nan 0.000 0.418 257 I N 4.086 124.632 120.570 -0.041 0.000 2.436 257 I HA -0.066 4.104 4.170 0.000 0.000 0.289 257 I C 1.301 177.434 176.117 0.027 0.000 1.083 257 I CA -0.067 61.230 61.300 -0.006 0.000 1.372 257 I CB 0.629 38.609 38.000 -0.032 0.000 1.408 257 I HN 0.482 nan 8.210 nan 0.000 0.516 258 V N 3.270 123.231 119.914 0.079 0.000 3.471 258 V HA 0.513 4.633 4.120 0.000 0.000 0.258 258 V C 0.686 176.836 176.094 0.095 0.000 1.192 258 V CA 0.357 62.718 62.300 0.102 0.000 1.116 258 V CB -0.097 31.837 31.823 0.185 0.000 0.792 258 V HN 0.702 nan 8.190 nan 0.000 0.459 259 A N 0.454 123.330 122.820 0.094 0.000 2.517 259 A HA 0.845 5.165 4.320 0.000 0.000 0.297 259 A C -1.661 175.974 177.584 0.086 0.000 1.050 259 A CA -0.455 51.634 52.037 0.087 0.000 0.694 259 A CB 2.251 21.310 19.000 0.098 0.000 1.277 259 A HN 0.600 nan 8.150 nan 0.000 0.400 260 L N 1.612 122.882 121.223 0.078 0.000 2.482 260 L HA 0.730 5.070 4.340 0.000 0.000 0.263 260 L C 0.263 177.203 176.870 0.117 0.000 0.957 260 L CA 0.198 55.091 54.840 0.087 0.000 0.836 260 L CB 2.366 44.435 42.059 0.017 0.000 1.324 260 L HN 0.993 nan 8.230 nan 0.000 0.406 261 T N -0.485 114.168 114.554 0.165 0.000 2.904 261 T HA 0.450 4.800 4.350 0.000 0.000 0.290 261 T C 0.771 175.590 174.700 0.198 0.000 1.018 261 T CA 0.232 62.428 62.100 0.160 0.000 1.075 261 T CB 1.082 70.044 68.868 0.157 0.000 0.986 261 T HN 0.810 nan 8.240 nan 0.000 0.523 262 T N -2.502 112.139 114.554 0.144 0.000 3.004 262 T HA 0.262 4.613 4.350 0.000 0.000 0.266 262 T C 0.949 175.704 174.700 0.091 0.000 0.986 262 T CA 0.199 62.383 62.100 0.140 0.000 0.902 262 T CB -0.215 68.718 68.868 0.109 0.000 1.118 262 T HN 0.946 nan 8.240 nan 0.000 0.522 263 T N -0.032 114.568 114.554 0.076 0.000 2.922 263 T HA 0.693 5.043 4.350 0.000 0.000 0.281 263 T C 0.286 175.009 174.700 0.038 0.000 1.005 263 T CA -1.054 61.075 62.100 0.048 0.000 0.982 263 T CB 1.213 70.106 68.868 0.042 0.000 1.158 263 T HN 0.135 nan 8.240 nan 0.000 0.566 264 L N 0.491 121.727 121.223 0.022 0.000 3.141 264 L HA 0.451 4.791 4.340 0.000 0.000 0.267 264 L C 0.237 177.113 176.870 0.010 0.000 1.281 264 L CA -0.336 54.510 54.840 0.010 0.000 1.037 264 L CB -0.155 41.903 42.059 -0.001 0.000 1.407 264 L HN 0.719 nan 8.230 nan 0.000 0.566 265 E N -1.026 119.185 120.200 0.018 0.000 2.412 265 E HA 0.299 4.649 4.350 0.000 0.000 0.255 265 E C -1.018 175.594 176.600 0.019 0.000 0.933 265 E CA -1.139 55.270 56.400 0.016 0.000 0.823 265 E CB 1.136 30.847 29.700 0.018 0.000 1.352 265 E HN -0.064 nan 8.360 nan 0.000 0.406 266 D N 1.844 122.254 120.400 0.016 0.000 2.487 266 D HA 0.054 4.694 4.640 0.000 0.000 0.243 266 D C -0.599 175.722 176.300 0.035 0.000 1.154 266 D CA 1.020 55.033 54.000 0.022 0.000 0.876 266 D CB 0.442 41.249 40.800 0.012 0.000 1.161 266 D HN 0.278 nan 8.370 nan 0.000 0.478 267 E N 1.214 121.444 120.200 0.050 0.000 2.335 267 E HA 0.360 4.711 4.350 0.000 0.000 0.280 267 E C -1.709 174.931 176.600 0.066 0.000 0.918 267 E CA -0.714 55.720 56.400 0.056 0.000 0.765 267 E CB 1.629 31.364 29.700 0.059 0.000 1.218 267 E HN 0.073 nan 8.360 nan 0.000 0.425 268 V N 5.623 125.572 119.914 0.058 0.000 2.435 268 V HA 0.514 4.634 4.120 0.000 0.000 0.290 268 V C 0.175 176.300 176.094 0.051 0.000 1.030 268 V CA -0.510 61.822 62.300 0.053 0.000 0.881 268 V CB 1.090 32.938 31.823 0.042 0.000 0.983 268 V HN 0.544 nan 8.190 nan 0.000 0.445 269 I N 2.242 122.845 120.570 0.054 0.000 2.785 269 I HA 0.987 5.157 4.170 0.000 0.000 0.302 269 I C -0.204 175.942 176.117 0.048 0.000 1.069 269 I CA -0.438 60.898 61.300 0.058 0.000 1.045 269 I CB 2.671 40.719 38.000 0.080 0.000 1.236 269 I HN 0.657 nan 8.210 nan 0.000 0.429 270 T N 1.270 115.851 114.554 0.045 0.000 2.883 270 T HA 0.924 5.275 4.350 0.000 0.000 0.296 270 T C -0.800 173.924 174.700 0.040 0.000 1.117 270 T CA -0.676 61.445 62.100 0.034 0.000 1.006 270 T CB 1.914 70.793 68.868 0.018 0.000 1.191 270 T HN 1.415 nan 8.240 nan 0.000 0.508 271 A N 0.545 123.379 122.820 0.023 0.000 2.566 271 A HA 0.866 5.186 4.320 0.000 0.000 0.297 271 A C -0.304 177.250 177.584 -0.049 0.000 1.059 271 A CA -0.601 51.450 52.037 0.024 0.000 0.691 271 A CB 1.055 20.105 19.000 0.083 0.000 1.282 271 A HN 1.724 nan 8.150 nan 0.000 0.401 272 A N 0.984 123.776 122.820 -0.046 0.000 2.409 272 A HA 0.583 4.903 4.320 0.000 0.000 0.262 272 A C -0.252 177.160 177.584 -0.287 0.000 1.113 272 A CA -0.103 51.868 52.037 -0.110 0.000 0.790 272 A CB 0.063 19.039 19.000 -0.040 0.000 1.046 272 A HN 1.435 nan 8.150 nan 0.000 0.496 273 V N 3.512 123.150 119.914 -0.460 0.000 2.448 273 V HA 0.312 4.432 4.120 0.000 0.000 0.295 273 V C -0.710 175.043 176.094 -0.568 0.000 1.025 273 V CA -0.572 61.133 62.300 -0.992 0.000 0.859 273 V CB 1.760 32.931 31.823 -1.086 0.000 0.988 273 V HN 0.939 nan 8.190 nan 0.000 0.431 274 D N 4.180 124.377 120.400 -0.338 0.000 2.441 274 D HA 0.353 4.993 4.640 0.000 0.000 0.231 274 D C 0.916 177.331 176.300 0.191 0.000 1.073 274 D CA -0.344 53.667 54.000 0.018 0.000 0.850 274 D CB 1.627 42.532 40.800 0.175 0.000 1.062 274 D HN 0.393 nan 8.370 nan 0.000 0.524 275 L N 2.334 123.592 121.223 0.059 0.000 2.191 275 L HA -0.110 4.230 4.340 0.000 0.000 0.212 275 L C 1.358 178.351 176.870 0.205 0.000 1.103 275 L CA 0.788 55.720 54.840 0.153 0.000 0.769 275 L CB -0.033 42.049 42.059 0.038 0.000 0.908 275 L HN 0.362 nan 8.230 nan 0.000 0.438 276 D N -0.161 120.331 120.400 0.153 0.000 2.348 276 D HA -0.124 4.516 4.640 0.000 0.000 0.216 276 D C 2.162 178.547 176.300 0.140 0.000 0.970 276 D CA 0.528 54.600 54.000 0.120 0.000 0.889 276 D CB 0.066 40.916 40.800 0.082 0.000 0.912 276 D HN 0.137 nan 8.370 nan 0.000 0.524 277 R N 0.248 120.881 120.500 0.222 0.000 2.193 277 R HA -0.065 4.275 4.340 0.000 0.000 0.229 277 R C 2.007 178.344 176.300 0.062 0.000 1.110 277 R CA 0.670 56.864 56.100 0.156 0.000 0.988 277 R CB -0.469 29.969 30.300 0.230 0.000 0.871 277 R HN 0.122 nan 8.270 nan 0.000 0.458 278 C N -0.189 119.171 119.300 0.099 0.000 2.411 278 C HA -0.067 4.393 4.460 0.000 0.000 0.279 278 C C 2.257 177.259 174.990 0.021 0.000 1.288 278 C CA 0.720 59.756 59.018 0.030 0.000 1.764 278 C CB -0.919 26.865 27.740 0.072 0.000 1.974 278 C HN 0.508 nan 8.230 nan 0.000 0.498 279 R N 1.002 121.529 120.500 0.046 0.000 2.159 279 R HA -0.133 4.208 4.340 0.000 0.000 0.237 279 R C 1.983 178.357 176.300 0.124 0.000 1.131 279 R CA 1.180 57.313 56.100 0.055 0.000 0.982 279 R CB -0.362 29.977 30.300 0.064 0.000 0.868 279 R HN 0.684 nan 8.270 nan 0.000 0.453 280 E N 0.158 120.412 120.200 0.090 0.000 2.209 280 E HA -0.179 4.171 4.350 0.000 0.000 0.196 280 E C 1.491 178.150 176.600 0.099 0.000 0.993 280 E CA 0.792 57.234 56.400 0.071 0.000 0.819 280 E CB 0.121 29.810 29.700 -0.018 0.000 0.745 280 E HN 0.215 nan 8.360 nan 0.000 0.477 281 L N -0.365 120.901 121.223 0.072 0.000 2.347 281 L HA 0.083 4.423 4.340 0.000 0.000 0.196 281 L C 2.011 178.917 176.870 0.060 0.000 1.072 281 L CA 0.691 55.564 54.840 0.055 0.000 0.817 281 L CB -0.755 41.364 42.059 0.101 0.000 1.029 281 L HN -0.014 nan 8.230 nan 0.000 0.478 282 R N 0.733 121.229 120.500 -0.007 0.000 2.316 282 R HA -0.039 4.301 4.340 0.000 0.000 0.202 282 R C 1.060 177.280 176.300 -0.132 0.000 1.029 282 R CA 0.452 56.472 56.100 -0.132 0.000 1.018 282 R CB -0.036 30.135 30.300 -0.215 0.000 0.888 282 R HN 0.504 nan 8.270 nan 0.000 0.471 283 E N -1.594 118.544 120.200 -0.103 0.000 2.562 283 E HA 0.087 4.437 4.350 0.000 0.000 0.214 283 E C 0.054 176.308 176.600 -0.576 0.000 0.979 283 E CA 0.020 56.242 56.400 -0.297 0.000 1.002 283 E CB 0.529 30.046 29.700 -0.306 0.000 1.048 283 E HN 0.389 nan 8.360 nan 0.000 0.488 284 H N -0.728 118.335 119.070 -0.012 0.000 5.260 284 H HA 0.239 4.795 4.556 0.000 0.000 0.088 284 H C 1.373 176.743 175.328 0.070 0.000 1.309 284 H CA -0.392 55.665 56.048 0.015 0.000 0.380 284 H CB 0.068 29.812 29.762 -0.029 0.000 1.656 284 H HN -0.122 nan 8.280 nan 0.000 0.116 285 I N 0.272 120.870 120.570 0.046 0.000 2.361 285 I HA -0.174 3.996 4.170 0.000 0.000 0.251 285 I C 0.039 176.059 176.117 -0.162 0.000 1.133 285 I CA 1.548 62.721 61.300 -0.212 0.000 1.413 285 I CB 0.181 37.851 38.000 -0.551 0.000 1.073 285 I HN 0.206 nan 8.210 nan 0.000 0.424 286 F N 0.468 120.496 119.950 0.131 0.000 2.942 286 F HA 0.248 4.775 4.527 0.000 0.000 0.324 286 F C 0.436 176.293 175.800 0.095 0.000 1.265 286 F CA -0.790 57.303 58.000 0.154 0.000 1.255 286 F CB -0.075 38.934 39.000 0.016 0.000 1.048 286 F HN -0.023 nan 8.300 nan 0.000 0.512 287 N N 1.890 120.754 118.700 0.272 0.000 2.466 287 N HA 0.036 4.776 4.740 0.000 0.000 0.263 287 N C 1.149 176.739 175.510 0.133 0.000 1.178 287 N CA 0.271 53.320 53.050 -0.000 0.000 0.983 287 N CB -0.053 38.303 38.487 -0.219 0.000 1.331 287 N HN 0.381 nan 8.380 nan 0.000 0.500 288 F N 2.444 122.416 119.950 0.037 0.000 2.045 288 F HA -0.380 4.147 4.527 0.000 0.000 0.297 288 F C 2.289 178.091 175.800 0.002 0.000 1.114 288 F CA 1.352 59.380 58.000 0.047 0.000 1.207 288 F CB -0.040 38.981 39.000 0.036 0.000 0.964 288 F HN 0.517 nan 8.300 nan 0.000 0.486 289 K N -0.065 120.440 120.400 0.175 0.000 2.103 289 K HA -0.228 4.092 4.320 0.000 0.000 0.207 289 K C 1.652 178.246 176.600 -0.011 0.000 1.048 289 K CA 1.470 57.794 56.287 0.061 0.000 0.930 289 K CB -0.432 32.081 32.500 0.021 0.000 0.716 289 K HN 0.288 nan 8.250 nan 0.000 0.444 290 Q N 0.193 119.920 119.800 -0.122 0.000 2.269 290 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 290 Q C 1.379 177.283 176.000 -0.159 0.000 0.946 290 Q CA 1.456 57.119 55.803 -0.233 0.000 0.877 290 Q CB 0.117 28.576 28.738 -0.465 0.000 0.963 290 Q HN 0.750 nan 8.270 nan 0.000 0.472 291 H N -1.132 118.007 119.070 0.115 0.000 2.695 291 H HA 0.244 4.800 4.556 0.000 0.000 0.267 291 H C 0.230 175.632 175.328 0.124 0.000 0.973 291 H CA -0.469 55.651 56.048 0.119 0.000 1.223 291 H CB 0.776 30.629 29.762 0.152 0.000 1.442 291 H HN -0.093 nan 8.280 nan 0.000 0.478 292 R N 1.989 122.632 120.500 0.239 0.000 2.643 292 R HA 0.080 4.420 4.340 0.000 0.000 0.270 292 R C -0.302 176.037 176.300 0.066 0.000 1.061 292 R CA 0.198 56.416 56.100 0.198 0.000 1.107 292 R CB 0.490 30.880 30.300 0.150 0.000 0.999 292 R HN 0.232 nan 8.270 nan 0.000 0.460 293 Q N 2.700 122.462 119.800 -0.063 0.000 2.965 293 Q HA 0.180 4.520 4.340 0.000 0.000 0.288 293 Q C -2.106 173.404 176.000 -0.817 0.000 0.974 293 Q CA -1.755 53.902 55.803 -0.243 0.000 0.849 293 Q CB 1.542 30.284 28.738 0.007 0.000 1.280 293 Q HN 0.415 nan 8.270 nan 0.000 0.441 294 P HA -0.235 nan 4.420 nan 0.000 0.220 294 P C 1.400 178.375 177.300 -0.542 0.000 1.144 294 P CA 1.280 63.937 63.100 -0.739 0.000 0.800 294 P CB 0.323 31.884 31.700 -0.232 0.000 0.772 295 Q N -1.323 118.188 119.800 -0.481 0.000 2.439 295 Q HA -0.193 4.147 4.340 0.000 0.000 0.211 295 Q C 0.770 176.474 176.000 -0.494 0.000 0.978 295 Q CA 1.553 57.094 55.803 -0.437 0.000 0.897 295 Q CB -0.983 27.471 28.738 -0.474 0.000 0.956 295 Q HN 0.464 nan 8.270 nan 0.000 0.483 296 H N -1.101 117.786 119.070 -0.304 0.000 2.652 296 H HA 0.129 4.685 4.556 0.000 0.000 0.274 296 H C 0.149 175.525 175.328 0.079 0.000 1.021 296 H CA -0.045 55.931 56.048 -0.120 0.000 1.187 296 H CB 0.502 30.215 29.762 -0.081 0.000 1.505 296 H HN 0.251 nan 8.280 nan 0.000 0.530 297 Y N -0.335 119.999 120.300 0.057 0.000 2.458 297 Y HA 0.281 4.831 4.550 0.000 0.000 0.256 297 Y C 2.306 178.214 175.900 0.013 0.000 1.159 297 Y CA -0.409 57.706 58.100 0.025 0.000 1.261 297 Y CB -0.399 38.057 38.460 -0.007 0.000 1.119 297 Y HN 0.120 nan 8.280 nan 0.000 0.524 298 G N 0.955 109.832 108.800 0.128 0.000 2.505 298 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 298 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 298 G C 1.719 176.665 174.900 0.077 0.000 1.145 298 G CA 1.221 46.366 45.100 0.076 0.000 0.761 298 G HN 0.394 nan 8.290 nan 0.000 0.571 299 L N 0.836 122.109 121.223 0.083 0.000 2.127 299 L HA 0.014 4.354 4.340 0.000 0.000 0.211 299 L C 2.622 179.531 176.870 0.065 0.000 1.089 299 L CA 1.223 56.104 54.840 0.067 0.000 0.757 299 L CB -0.305 41.794 42.059 0.066 0.000 0.899 299 L HN 0.329 nan 8.230 nan 0.000 0.434 300 I N -0.705 119.909 120.570 0.074 0.000 2.454 300 I HA -0.234 3.936 4.170 0.000 0.000 0.254 300 I C 2.089 178.244 176.117 0.063 0.000 1.156 300 I CA 1.143 62.480 61.300 0.061 0.000 1.433 300 I CB -0.459 37.565 38.000 0.041 0.000 1.082 300 I HN 0.355 nan 8.210 nan 0.000 0.432 301 A N -0.220 122.638 122.820 0.064 0.000 2.348 301 A HA 0.143 4.463 4.320 0.000 0.000 0.224 301 A C 0.626 178.238 177.584 0.047 0.000 1.227 301 A CA -0.239 51.832 52.037 0.057 0.000 0.885 301 A CB -0.219 18.815 19.000 0.056 0.000 0.933 301 A HN 0.272 nan 8.150 nan 0.000 0.506 302 E N 0.490 120.718 120.200 0.046 0.000 2.360 302 E HA 0.336 4.686 4.350 0.000 0.000 0.269 302 E C -0.434 176.187 176.600 0.035 0.000 1.022 302 E CA -0.202 56.220 56.400 0.037 0.000 0.887 302 E CB 0.849 30.571 29.700 0.037 0.000 0.990 302 E HN 0.422 nan 8.360 nan 0.000 0.426 303 L N 0.000 121.240 121.223 0.028 0.000 2.949 303 L HA 0.000 4.340 4.340 0.000 0.000 0.249 303 L CA 0.000 54.855 54.840 0.025 0.000 0.813 303 L CB 0.000 42.071 42.059 0.020 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502