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 2d52_1_B DATA FIRST_RESID 11 DATA SEQUENCE LPLMEDVQGI RKAQKADGTA TVMAIGTAHP PHIFPQDTYA DVYFRATNSE DATA SEQUENCE HKVELKKKFD HICKKTMIGK RYFNYDEEFL KKYPNITSYD EPSLNDRQDI DATA SEQUENCE CVPGVPALGT EAAVKAIEEW GRPKSEITHL VFCTSCGVDM PSADFQCAKL DATA SEQUENCE LGLHANVNKY CIYMQGXYAG GTVMRYAKDL AENNRGARVL VVCAELTIMG DATA SEQUENCE LRAPNETHLD NAIGISLFGD GAAALIIGSD PIIGVEKPMF EIVCTKQTVI DATA SEQUENCE PNTEDVIHLH LRETGMMFYL SKGSPMTISN NVEACLIDVF KSVGITPPED DATA SEQUENCE WNSLFWIPHP GGRAILDQVE AKLKLRPEKF RAARTVLWDY GNMVSASVGY DATA SEQUENCE ILDEMRRKSA AKGLETYGEG LEWGVLLGFG PGITVETILL HSLPL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.871 176.870 0.002 0.000 1.165 11 L CA 0.000 54.841 54.840 0.002 0.000 0.813 11 L CB 0.000 42.060 42.059 0.002 0.000 0.961 12 P HA 0.415 nan 4.420 nan 0.000 0.272 12 P C -0.579 176.722 177.300 0.003 0.000 1.230 12 P CA -0.507 62.594 63.100 0.003 0.000 0.788 12 P CB 1.000 32.702 31.700 0.003 0.000 0.949 13 L N 0.824 122.049 121.223 0.003 0.000 2.479 13 L HA 0.230 4.568 4.340 -0.002 0.000 0.248 13 L C 2.324 179.196 176.870 0.003 0.000 1.205 13 L CA -0.662 54.180 54.840 0.003 0.000 0.817 13 L CB 0.003 42.063 42.059 0.002 0.000 1.162 13 L HN 0.472 nan 8.230 nan 0.000 0.486 14 M N 0.026 119.627 119.600 0.003 0.000 2.202 14 M HA -0.183 4.296 4.480 -0.002 0.000 0.262 14 M C 1.455 177.757 176.300 0.003 0.000 1.063 14 M CA 1.833 57.135 55.300 0.003 0.000 1.097 14 M CB 0.044 32.646 32.600 0.003 0.000 1.382 14 M HN 0.617 nan 8.290 nan 0.000 0.413 15 E N 0.202 120.404 120.200 0.003 0.000 2.427 15 E HA -0.105 4.244 4.350 -0.002 0.000 0.196 15 E C 1.006 177.608 176.600 0.003 0.000 1.028 15 E CA 0.798 57.200 56.400 0.003 0.000 0.864 15 E CB -0.044 29.657 29.700 0.003 0.000 0.813 15 E HN 0.543 nan 8.360 nan 0.000 0.514 16 D N -0.406 119.997 120.400 0.004 0.000 2.354 16 D HA 0.001 4.639 4.640 -0.002 0.000 0.209 16 D C 1.627 177.930 176.300 0.005 0.000 1.015 16 D CA 0.211 54.214 54.000 0.004 0.000 0.867 16 D CB 0.409 41.211 40.800 0.004 0.000 0.933 16 D HN 0.051 nan 8.370 nan 0.000 0.520 17 V N 1.171 121.088 119.914 0.005 0.000 2.407 17 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 17 V C 2.528 178.625 176.094 0.006 0.000 1.055 17 V CA 1.545 63.848 62.300 0.005 0.000 1.049 17 V CB -0.362 31.464 31.823 0.005 0.000 0.662 17 V HN 0.106 nan 8.190 nan 0.000 0.455 18 Q N 0.916 120.719 119.800 0.005 0.000 2.172 18 Q HA -0.044 4.295 4.340 -0.002 0.000 0.200 18 Q C 2.153 178.157 176.000 0.006 0.000 0.964 18 Q CA 1.865 57.671 55.803 0.005 0.000 0.855 18 Q CB -0.794 27.947 28.738 0.004 0.000 0.918 18 Q HN 0.553 nan 8.270 nan 0.000 0.444 19 G N 0.233 109.037 108.800 0.005 0.000 2.408 19 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.217 19 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.217 19 G C 1.416 176.321 174.900 0.007 0.000 1.150 19 G CA 0.783 45.886 45.100 0.006 0.000 0.776 19 G HN 0.414 nan 8.290 nan 0.000 0.542 20 I N -0.053 120.521 120.570 0.007 0.000 2.252 20 I HA -0.097 4.071 4.170 -0.002 0.000 0.245 20 I C 2.813 178.937 176.117 0.011 0.000 1.102 20 I CA 0.984 62.290 61.300 0.009 0.000 1.385 20 I CB -0.091 37.915 38.000 0.009 0.000 1.064 20 I HN 0.070 nan 8.210 nan 0.000 0.414 21 R N 1.544 122.050 120.500 0.010 0.000 2.081 21 R HA -0.183 4.155 4.340 -0.002 0.000 0.235 21 R C 2.206 178.512 176.300 0.010 0.000 1.131 21 R CA 1.640 57.746 56.100 0.010 0.000 0.960 21 R CB -0.343 29.962 30.300 0.008 0.000 0.856 21 R HN 0.179 nan 8.270 nan 0.000 0.436 22 K N -0.678 119.727 120.400 0.008 0.000 2.057 22 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 22 K C 1.744 178.349 176.600 0.009 0.000 1.049 22 K CA 1.511 57.802 56.287 0.007 0.000 0.931 22 K CB -0.185 32.319 32.500 0.006 0.000 0.714 22 K HN 0.263 nan 8.250 nan 0.000 0.440 23 A N 0.626 123.452 122.820 0.010 0.000 2.016 23 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 23 A C 1.967 179.560 177.584 0.015 0.000 1.162 23 A CA 1.094 53.138 52.037 0.012 0.000 0.662 23 A CB -0.312 18.694 19.000 0.011 0.000 0.812 23 A HN 0.492 nan 8.150 nan 0.000 0.450 24 Q N 0.431 120.241 119.800 0.017 0.000 2.137 24 Q HA -0.070 4.269 4.340 -0.002 0.000 0.198 24 Q C 0.627 176.640 176.000 0.022 0.000 0.960 24 Q CA 0.819 56.636 55.803 0.023 0.000 0.847 24 Q CB -0.086 28.667 28.738 0.024 0.000 0.915 24 Q HN 0.751 nan 8.270 nan 0.000 0.448 25 K N -0.120 120.289 120.400 0.015 0.000 2.202 25 K HA 0.484 4.803 4.320 -0.002 0.000 0.264 25 K C -0.690 175.914 176.600 0.007 0.000 1.010 25 K CA -0.133 56.159 56.287 0.009 0.000 0.940 25 K CB 1.173 33.676 32.500 0.004 0.000 0.983 25 K HN 0.011 nan 8.250 nan 0.000 0.475 26 A N 1.984 124.804 122.820 0.001 0.000 2.287 26 A HA 0.136 4.455 4.320 -0.002 0.000 0.273 26 A C 0.103 177.687 177.584 0.000 0.000 1.091 26 A CA -0.605 51.432 52.037 0.001 0.000 0.817 26 A CB 0.363 19.359 19.000 -0.007 0.000 1.069 26 A HN 0.939 nan 8.150 nan 0.000 0.492 27 D N 0.591 120.993 120.400 0.003 0.000 2.214 27 D HA 0.094 4.733 4.640 -0.002 0.000 0.217 27 D C 1.290 177.591 176.300 0.001 0.000 0.973 27 D CA 1.604 55.606 54.000 0.003 0.000 0.880 27 D CB -0.386 40.417 40.800 0.006 0.000 1.031 27 D HN 0.626 nan 8.370 nan 0.000 0.468 28 G N 0.085 108.886 108.800 0.002 0.000 2.532 28 G HA2 0.365 4.323 3.960 -0.002 0.000 0.291 28 G HA3 0.365 4.323 3.960 -0.002 0.000 0.291 28 G C -0.294 174.604 174.900 -0.003 0.000 1.349 28 G CA -0.276 44.825 45.100 0.001 0.000 1.038 28 G HN -0.052 nan 8.290 nan 0.000 0.518 29 T N 0.662 115.217 114.554 0.001 0.000 2.907 29 T HA 0.474 4.823 4.350 -0.002 0.000 0.298 29 T C 0.738 175.433 174.700 -0.007 0.000 1.017 29 T CA 0.204 62.304 62.100 0.001 0.000 1.118 29 T CB 1.190 70.066 68.868 0.013 0.000 0.948 29 T HN 0.803 nan 8.240 nan 0.000 0.531 30 A N 3.448 126.257 122.820 -0.018 0.000 2.548 30 A HA 0.447 4.766 4.320 -0.002 0.000 0.247 30 A C 0.586 178.158 177.584 -0.020 0.000 1.067 30 A CA -0.066 51.951 52.037 -0.034 0.000 0.757 30 A CB -0.215 18.755 19.000 -0.051 0.000 0.996 30 A HN 0.772 nan 8.150 nan 0.000 0.504 31 T N 2.324 116.861 114.554 -0.030 0.000 2.861 31 T HA 0.431 4.780 4.350 -0.002 0.000 0.287 31 T C -0.278 174.396 174.700 -0.043 0.000 1.003 31 T CA -0.515 61.572 62.100 -0.021 0.000 0.977 31 T CB 1.482 70.335 68.868 -0.024 0.000 0.996 31 T HN 0.434 nan 8.240 nan 0.000 0.448 32 V N 5.105 125.011 119.914 -0.013 0.000 2.470 32 V HA 0.179 4.298 4.120 -0.002 0.000 0.276 32 V C 1.129 177.178 176.094 -0.075 0.000 1.040 32 V CA 0.122 62.404 62.300 -0.030 0.000 1.008 32 V CB 0.223 32.090 31.823 0.073 0.000 0.990 32 V HN 0.998 nan 8.190 nan 0.000 0.477 33 M N 3.136 122.669 119.600 -0.111 0.000 2.300 33 M HA 0.753 5.231 4.480 -0.002 0.000 0.313 33 M C 0.134 176.394 176.300 -0.066 0.000 0.988 33 M CA -0.043 55.203 55.300 -0.091 0.000 1.012 33 M CB 0.999 33.592 32.600 -0.013 0.000 1.586 33 M HN 0.516 nan 8.290 nan 0.000 0.562 34 A N 1.562 124.320 122.820 -0.104 0.000 2.582 34 A HA 0.799 5.118 4.320 -0.002 0.000 0.297 34 A C -1.660 175.860 177.584 -0.106 0.000 1.059 34 A CA -0.591 51.401 52.037 -0.074 0.000 0.705 34 A CB 1.271 20.257 19.000 -0.024 0.000 1.279 34 A HN 0.386 nan 8.150 nan 0.000 0.404 35 I N 1.303 121.817 120.570 -0.094 0.000 2.534 35 I HA 0.641 4.809 4.170 -0.002 0.000 0.288 35 I C 0.383 176.415 176.117 -0.142 0.000 1.077 35 I CA -0.517 60.707 61.300 -0.127 0.000 1.051 35 I CB 2.608 40.535 38.000 -0.123 0.000 1.234 35 I HN 0.858 nan 8.210 nan 0.000 0.425 36 G N 2.819 111.513 108.800 -0.177 0.000 2.542 36 G HA2 0.771 4.730 3.960 -0.002 0.000 0.311 36 G HA3 0.771 4.730 3.960 -0.002 0.000 0.311 36 G C -0.874 173.852 174.900 -0.291 0.000 1.298 36 G CA -0.517 44.466 45.100 -0.195 0.000 0.973 36 G HN 0.563 nan 8.290 nan 0.000 0.487 37 T N -1.917 112.419 114.554 -0.364 0.000 2.906 37 T HA 0.888 5.237 4.350 -0.002 0.000 0.295 37 T C -0.391 174.086 174.700 -0.372 0.000 1.075 37 T CA -0.410 61.370 62.100 -0.533 0.000 1.005 37 T CB 2.163 70.352 68.868 -1.131 0.000 1.136 37 T HN 1.890 nan 8.240 nan 0.000 0.498 38 A N 1.500 124.152 122.820 -0.280 0.000 2.604 38 A HA 0.888 5.206 4.320 -0.002 0.000 0.295 38 A C -1.323 176.194 177.584 -0.113 0.000 1.067 38 A CA -1.032 50.856 52.037 -0.249 0.000 0.683 38 A CB 1.120 20.008 19.000 -0.188 0.000 1.281 38 A HN 1.634 nan 8.150 nan 0.000 0.407 39 H N -1.362 117.638 119.070 -0.118 0.000 3.037 39 H HA 0.795 5.349 4.556 -0.003 0.000 0.355 39 H C -3.391 171.856 175.328 -0.135 0.000 1.263 39 H CA -2.056 53.903 56.048 -0.148 0.000 1.129 39 H CB 0.238 29.822 29.762 -0.297 0.000 1.861 39 H HN 0.407 nan 8.280 nan 0.000 0.546 40 P HA 0.106 nan 4.420 nan 0.000 0.272 40 P C -1.791 175.613 177.300 0.173 0.000 1.240 40 P CA -1.441 61.715 63.100 0.092 0.000 0.791 40 P CB 0.699 32.450 31.700 0.083 0.000 0.978 41 P HA -0.121 nan 4.420 nan 0.000 0.225 41 P C -0.121 177.187 177.300 0.013 0.000 1.156 41 P CA 1.277 64.369 63.100 -0.013 0.000 0.787 41 P CB 0.060 31.646 31.700 -0.190 0.000 0.802 42 H N 1.266 120.492 119.070 0.260 0.000 2.944 42 H HA 0.222 4.777 4.556 -0.002 0.000 0.278 42 H C 0.679 176.211 175.328 0.341 0.000 1.083 42 H CA -0.209 56.014 56.048 0.291 0.000 1.479 42 H CB 0.047 30.019 29.762 0.350 0.000 1.486 42 H HN 0.159 nan 8.280 nan 0.000 0.493 43 I N 4.114 124.847 120.570 0.271 0.000 2.371 43 I HA 0.099 4.267 4.170 -0.002 0.000 0.290 43 I C 0.034 176.233 176.117 0.137 0.000 1.028 43 I CA 0.101 61.407 61.300 0.010 0.000 1.345 43 I CB 0.274 38.222 38.000 -0.086 0.000 1.407 43 I HN 0.309 nan 8.210 nan 0.000 0.501 44 F N 7.229 127.101 119.950 -0.130 0.000 2.434 44 F HA 0.387 4.912 4.527 -0.002 0.000 0.367 44 F C -2.188 173.570 175.800 -0.069 0.000 1.093 44 F CA -2.237 55.790 58.000 0.046 0.000 1.085 44 F CB 1.305 40.494 39.000 0.315 0.000 1.322 44 F HN 0.227 nan 8.300 nan 0.000 0.452 45 P HA 0.030 nan 4.420 nan 0.000 0.271 45 P C 0.231 177.538 177.300 0.012 0.000 1.216 45 P CA -0.039 63.027 63.100 -0.057 0.000 0.776 45 P CB 1.016 32.687 31.700 -0.049 0.000 0.881 46 Q N 1.701 121.428 119.800 -0.123 0.000 2.230 46 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 46 Q C 1.084 177.089 176.000 0.009 0.000 0.963 46 Q CA 1.712 57.462 55.803 -0.089 0.000 0.866 46 Q CB -0.481 28.091 28.738 -0.278 0.000 0.931 46 Q HN 0.363 nan 8.270 nan 0.000 0.452 47 D N -0.882 119.513 120.400 -0.009 0.000 2.178 47 D HA -0.116 4.523 4.640 -0.002 0.000 0.201 47 D C 1.344 177.684 176.300 0.065 0.000 0.980 47 D CA 1.847 55.862 54.000 0.024 0.000 0.842 47 D CB -0.090 40.722 40.800 0.020 0.000 0.948 47 D HN 0.496 nan 8.370 nan 0.000 0.472 48 T N -2.955 111.653 114.554 0.091 0.000 3.069 48 T HA -0.004 4.345 4.350 -0.002 0.000 0.252 48 T C 1.716 176.526 174.700 0.183 0.000 1.053 48 T CA -0.392 61.770 62.100 0.103 0.000 0.964 48 T CB -0.302 68.599 68.868 0.054 0.000 1.005 48 T HN -0.024 nan 8.240 nan 0.000 0.532 49 Y N 2.573 122.957 120.300 0.139 0.000 2.207 49 Y HA 0.058 4.607 4.550 -0.003 0.000 0.287 49 Y C 2.630 178.785 175.900 0.425 0.000 1.156 49 Y CA 1.036 59.296 58.100 0.266 0.000 1.182 49 Y CB -0.712 37.881 38.460 0.222 0.000 0.979 49 Y HN 0.361 nan 8.280 nan 0.000 0.521 50 A N -0.177 122.888 122.820 0.408 0.000 1.902 50 A HA -0.197 4.121 4.320 -0.002 0.000 0.217 50 A C 1.954 179.696 177.584 0.264 0.000 1.181 50 A CA 2.043 54.371 52.037 0.484 0.000 0.623 50 A CB -0.759 18.431 19.000 0.316 0.000 0.818 50 A HN 0.470 nan 8.150 nan 0.000 0.443 51 D N -0.371 120.114 120.400 0.141 0.000 2.097 51 D HA -0.087 4.551 4.640 -0.002 0.000 0.197 51 D C 2.112 178.456 176.300 0.074 0.000 0.984 51 D CA 1.465 55.513 54.000 0.080 0.000 0.826 51 D CB -0.457 40.372 40.800 0.047 0.000 0.973 51 D HN 0.209 nan 8.370 nan 0.000 0.460 52 V N 0.382 120.326 119.914 0.050 0.000 2.307 52 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 52 V C 2.212 178.314 176.094 0.013 0.000 1.045 52 V CA 1.503 63.815 62.300 0.019 0.000 1.024 52 V CB -0.725 31.110 31.823 0.021 0.000 0.651 52 V HN 0.251 nan 8.190 nan 0.000 0.449 53 Y N -0.222 119.925 120.300 -0.254 0.000 2.145 53 Y HA -0.256 4.292 4.550 -0.003 0.000 0.286 53 Y C 2.255 178.016 175.900 -0.230 0.000 1.145 53 Y CA 1.847 59.744 58.100 -0.339 0.000 1.148 53 Y CB -0.213 37.895 38.460 -0.586 0.000 0.981 53 Y HN 0.206 nan 8.280 nan 0.000 0.507 54 F N 0.390 120.114 119.950 -0.377 0.000 2.365 54 F HA -0.059 4.468 4.527 0.000 0.000 0.300 54 F C 2.605 178.251 175.800 -0.258 0.000 1.090 54 F CA 1.507 59.260 58.000 -0.411 0.000 1.408 54 F CB -0.381 38.457 39.000 -0.271 0.000 1.060 54 F HN 0.002 nan 8.300 nan 0.000 0.534 55 R N 0.156 120.650 120.500 -0.011 0.000 2.080 55 R HA 0.019 4.358 4.340 -0.002 0.000 0.222 55 R C 2.315 178.582 176.300 -0.054 0.000 1.107 55 R CA 1.065 57.155 56.100 -0.016 0.000 0.980 55 R CB -0.372 29.934 30.300 0.009 0.000 0.879 55 R HN 0.155 nan 8.270 nan 0.000 0.439 56 A N 0.141 122.922 122.820 -0.066 0.000 2.015 56 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 56 A C 1.843 179.356 177.584 -0.118 0.000 1.163 56 A CA 1.709 53.714 52.037 -0.053 0.000 0.646 56 A CB -0.464 18.542 19.000 0.010 0.000 0.806 56 A HN 0.577 nan 8.150 nan 0.000 0.448 57 T N -3.838 110.570 114.554 -0.243 0.000 3.105 57 T HA 0.194 4.543 4.350 -0.002 0.000 0.253 57 T C 0.287 174.849 174.700 -0.231 0.000 1.047 57 T CA 0.271 62.192 62.100 -0.298 0.000 0.944 57 T CB -0.803 67.725 68.868 -0.566 0.000 1.016 57 T HN 0.502 nan 8.240 nan 0.000 0.544 58 N N 0.878 119.490 118.700 -0.147 0.000 2.716 58 N HA -0.152 4.586 4.740 -0.002 0.000 0.250 58 N C -0.058 175.436 175.510 -0.026 0.000 1.033 58 N CA 0.819 53.838 53.050 -0.052 0.000 0.727 58 N CB -1.445 37.032 38.487 -0.015 0.000 0.950 58 N HN 0.411 nan 8.380 nan 0.000 0.541 59 S N -0.766 114.836 115.700 -0.163 0.000 2.651 59 S HA 0.111 4.579 4.470 -0.002 0.000 0.246 59 S C 0.923 175.453 174.600 -0.117 0.000 1.039 59 S CA -0.560 57.459 58.200 -0.302 0.000 1.013 59 S CB 0.449 63.308 63.200 -0.569 0.000 0.861 59 S HN 0.343 nan 8.310 nan 0.000 0.485 60 E N 1.468 121.685 120.200 0.028 0.000 2.409 60 E HA -0.151 4.197 4.350 -0.002 0.000 0.198 60 E C 1.667 178.300 176.600 0.054 0.000 1.024 60 E CA 0.813 57.259 56.400 0.076 0.000 0.861 60 E CB -0.074 29.672 29.700 0.076 0.000 0.788 60 E HN 0.720 nan 8.360 nan 0.000 0.521 61 H N 0.052 119.148 119.070 0.043 0.000 2.535 61 H HA 0.128 4.682 4.556 -0.003 0.000 0.273 61 H C 0.355 175.704 175.328 0.034 0.000 0.983 61 H CA 0.325 56.387 56.048 0.024 0.000 1.238 61 H CB -0.066 29.701 29.762 0.008 0.000 1.412 61 H HN -0.081 nan 8.280 nan 0.000 0.562 62 K N 2.281 122.539 120.400 -0.238 0.000 2.307 62 K HA 0.198 4.516 4.320 -0.002 0.000 0.240 62 K C 0.786 177.366 176.600 -0.034 0.000 1.214 62 K CA -0.287 55.945 56.287 -0.092 0.000 1.149 62 K CB 1.191 33.642 32.500 -0.082 0.000 1.668 62 K HN -0.006 nan 8.250 nan 0.000 0.314 63 V N 0.759 120.650 119.914 -0.039 0.000 2.343 63 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 63 V C 1.934 177.986 176.094 -0.071 0.000 1.051 63 V CA 1.699 63.958 62.300 -0.068 0.000 1.036 63 V CB -0.259 31.545 31.823 -0.032 0.000 0.654 63 V HN 0.523 nan 8.190 nan 0.000 0.451 64 E N -0.131 120.052 120.200 -0.028 0.000 2.150 64 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 64 E C 1.852 178.453 176.600 0.002 0.000 0.985 64 E CA 0.744 57.136 56.400 -0.013 0.000 0.814 64 E CB -0.275 29.428 29.700 0.004 0.000 0.752 64 E HN 0.439 nan 8.360 nan 0.000 0.466 65 L N 0.427 121.664 121.223 0.023 0.000 2.240 65 L HA 0.020 4.358 4.340 -0.002 0.000 0.211 65 L C 1.926 178.829 176.870 0.056 0.000 1.106 65 L CA 1.521 56.423 54.840 0.104 0.000 0.793 65 L CB -0.135 42.035 42.059 0.184 0.000 0.927 65 L HN -0.057 nan 8.230 nan 0.000 0.446 66 K N -0.544 119.697 120.400 -0.264 0.000 2.155 66 K HA -0.206 4.112 4.320 -0.002 0.000 0.203 66 K C 2.213 178.681 176.600 -0.220 0.000 1.052 66 K CA 1.144 57.013 56.287 -0.697 0.000 0.948 66 K CB 0.037 31.978 32.500 -0.932 0.000 0.728 66 K HN 0.209 nan 8.250 nan 0.000 0.448 67 K N 0.851 121.186 120.400 -0.108 0.000 2.097 67 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 67 K C 1.776 178.399 176.600 0.038 0.000 1.050 67 K CA 1.343 57.610 56.287 -0.032 0.000 0.938 67 K CB 0.158 32.638 32.500 -0.034 0.000 0.718 67 K HN 0.033 nan 8.250 nan 0.000 0.442 68 K N -0.419 120.023 120.400 0.069 0.000 2.062 68 K HA -0.125 4.193 4.320 -0.002 0.000 0.205 68 K C 1.986 178.710 176.600 0.207 0.000 1.051 68 K CA 1.261 57.623 56.287 0.125 0.000 0.941 68 K CB -0.170 32.406 32.500 0.128 0.000 0.719 68 K HN 0.137 nan 8.250 nan 0.000 0.440 69 F N 2.241 122.249 119.950 0.097 0.000 2.146 69 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 69 F C 1.973 177.847 175.800 0.123 0.000 1.096 69 F CA 1.414 59.510 58.000 0.161 0.000 1.275 69 F CB 0.001 39.190 39.000 0.315 0.000 1.008 69 F HN 0.003 nan 8.300 nan 0.000 0.480 70 D N -0.830 119.620 120.400 0.082 0.000 2.144 70 D HA -0.242 4.396 4.640 -0.002 0.000 0.199 70 D C 2.250 178.532 176.300 -0.030 0.000 0.984 70 D CA 1.321 55.322 54.000 0.002 0.000 0.834 70 D CB -0.482 40.340 40.800 0.036 0.000 0.955 70 D HN 0.456 nan 8.370 nan 0.000 0.465 71 H N -0.016 119.015 119.070 -0.064 0.000 2.357 71 H HA -0.046 4.508 4.556 -0.002 0.000 0.301 71 H C 2.268 177.543 175.328 -0.088 0.000 1.082 71 H CA 1.092 57.108 56.048 -0.054 0.000 1.342 71 H CB -0.043 29.705 29.762 -0.023 0.000 1.389 71 H HN 0.189 nan 8.280 nan 0.000 0.511 72 I N 0.097 120.591 120.570 -0.126 0.000 2.226 72 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 72 I C 2.907 178.842 176.117 -0.304 0.000 1.100 72 I CA 0.839 62.016 61.300 -0.206 0.000 1.374 72 I CB -0.301 37.611 38.000 -0.148 0.000 1.057 72 I HN 0.305 nan 8.210 nan 0.000 0.413 73 C N 0.731 119.800 119.300 -0.386 0.000 2.425 73 C HA -0.141 4.318 4.460 -0.002 0.000 0.277 73 C C 2.697 177.556 174.990 -0.218 0.000 1.280 73 C CA 0.864 59.677 59.018 -0.342 0.000 1.744 73 C CB -0.947 26.597 27.740 -0.327 0.000 1.989 73 C HN 0.416 nan 8.230 nan 0.000 0.491 74 K N 0.381 120.667 120.400 -0.191 0.000 2.217 74 K HA -0.057 4.261 4.320 -0.002 0.000 0.202 74 K C 1.987 178.501 176.600 -0.143 0.000 1.051 74 K CA 0.771 56.977 56.287 -0.135 0.000 0.952 74 K CB -0.016 32.410 32.500 -0.123 0.000 0.736 74 K HN 0.393 nan 8.250 nan 0.000 0.453 75 K N 0.274 120.541 120.400 -0.220 0.000 2.361 75 K HA -0.016 4.303 4.320 -0.002 0.000 0.196 75 K C 1.976 178.505 176.600 -0.118 0.000 1.039 75 K CA 1.104 57.282 56.287 -0.182 0.000 1.001 75 K CB 0.132 32.484 32.500 -0.246 0.000 0.795 75 K HN 0.288 nan 8.250 nan 0.000 0.495 76 T N -0.931 113.539 114.554 -0.139 0.000 2.881 76 T HA -0.105 4.244 4.350 -0.002 0.000 0.270 76 T C 1.117 175.778 174.700 -0.066 0.000 1.068 76 T CA 0.447 62.468 62.100 -0.131 0.000 1.131 76 T CB -0.156 68.590 68.868 -0.203 0.000 0.871 76 T HN 0.063 nan 8.240 nan 0.000 0.479 77 M N 0.032 119.638 119.600 0.010 0.000 2.537 77 M HA -0.100 4.379 4.480 -0.002 0.000 0.205 77 M C -0.595 175.809 176.300 0.173 0.000 0.450 77 M CA 0.366 55.782 55.300 0.194 0.000 0.553 77 M CB -2.296 30.399 32.600 0.159 0.000 2.046 77 M HN 0.511 nan 8.290 nan 0.000 0.797 78 I N -0.989 119.486 120.570 -0.159 0.000 2.404 78 I HA 0.443 4.612 4.170 -0.002 0.000 0.293 78 I C 1.426 176.975 176.117 -0.945 0.000 0.992 78 I CA 0.022 61.057 61.300 -0.442 0.000 1.149 78 I CB 1.896 39.673 38.000 -0.372 0.000 1.315 78 I HN 0.296 nan 8.210 nan 0.000 0.446 79 G N 5.607 113.423 108.800 -1.639 0.000 2.608 79 G HA2 0.128 4.087 3.960 -0.002 0.000 0.210 79 G HA3 0.128 4.087 3.960 -0.002 0.000 0.210 79 G C 0.249 174.619 174.900 -0.883 0.000 1.139 79 G CA 0.201 44.188 45.100 -1.856 0.000 0.812 79 G HN 0.621 nan 8.290 nan 0.000 0.529 80 K N -1.125 118.821 120.400 -0.757 0.000 2.575 80 K HA 0.723 5.042 4.320 -0.002 0.000 0.279 80 K C -1.498 174.758 176.600 -0.574 0.000 0.969 80 K CA -1.024 54.931 56.287 -0.554 0.000 0.868 80 K CB 1.754 33.931 32.500 -0.539 0.000 1.457 80 K HN 0.007 nan 8.250 nan 0.000 0.426 81 R N 0.628 120.787 120.500 -0.569 0.000 2.774 81 R HA 0.428 4.766 4.340 -0.002 0.000 0.272 81 R C -1.521 174.267 176.300 -0.854 0.000 1.000 81 R CA -0.927 54.782 56.100 -0.652 0.000 0.906 81 R CB 1.752 31.681 30.300 -0.620 0.000 1.227 81 R HN 0.557 nan 8.270 nan 0.000 0.468 82 Y N 0.768 120.650 120.300 -0.696 0.000 2.393 82 Y HA 0.534 5.082 4.550 -0.003 0.000 0.341 82 Y C -0.553 174.812 175.900 -0.893 0.000 0.988 82 Y CA -0.521 57.264 58.100 -0.525 0.000 1.078 82 Y CB 1.315 39.567 38.460 -0.348 0.000 1.203 82 Y HN 0.336 nan 8.280 nan 0.000 0.453 83 F N 0.915 120.799 119.950 -0.111 0.000 2.603 83 F HA 0.287 4.813 4.527 -0.002 0.000 0.317 83 F C 0.724 176.426 175.800 -0.163 0.000 1.066 83 F CA -1.437 56.322 58.000 -0.402 0.000 0.941 83 F CB 1.402 39.639 39.000 -1.272 0.000 1.291 83 F HN 0.522 nan 8.300 nan 0.000 0.472 84 N N 0.710 119.431 118.700 0.035 0.000 2.449 84 N HA -0.041 4.698 4.740 -0.002 0.000 0.191 84 N C -0.809 174.683 175.510 -0.031 0.000 1.161 84 N CA 0.312 53.408 53.050 0.077 0.000 0.863 84 N CB -0.465 38.041 38.487 0.033 0.000 0.980 84 N HN 0.655 nan 8.380 nan 0.000 0.458 85 Y N -1.352 118.925 120.300 -0.038 0.000 2.576 85 Y HA 0.684 5.234 4.550 0.000 0.000 0.346 85 Y C -0.858 174.986 175.900 -0.093 0.000 1.018 85 Y CA -1.508 56.422 58.100 -0.284 0.000 1.050 85 Y CB 1.071 39.423 38.460 -0.179 0.000 1.280 85 Y HN -0.097 nan 8.280 nan 0.000 0.474 86 D N -0.569 119.877 120.400 0.077 0.000 2.727 86 D HA 0.235 4.874 4.640 -0.002 0.000 0.264 86 D C 0.134 176.629 176.300 0.324 0.000 1.101 86 D CA -0.783 53.293 54.000 0.126 0.000 1.122 86 D CB 0.852 41.495 40.800 -0.261 0.000 1.390 86 D HN 0.728 nan 8.370 nan 0.000 0.606 87 E N -0.525 119.790 120.200 0.191 0.000 2.150 87 E HA -0.174 4.174 4.350 -0.002 0.000 0.193 87 E C 1.435 178.120 176.600 0.141 0.000 0.985 87 E CA 0.865 57.363 56.400 0.163 0.000 0.814 87 E CB 0.158 29.901 29.700 0.071 0.000 0.752 87 E HN 0.574 nan 8.360 nan 0.000 0.466 88 E N 0.133 120.412 120.200 0.131 0.000 2.106 88 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 88 E C 1.750 178.445 176.600 0.159 0.000 0.984 88 E CA 0.586 57.055 56.400 0.115 0.000 0.806 88 E CB -0.043 29.719 29.700 0.105 0.000 0.750 88 E HN 0.188 nan 8.360 nan 0.000 0.458 89 F N 1.042 121.042 119.950 0.083 0.000 2.146 89 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 89 F C 1.909 177.804 175.800 0.158 0.000 1.096 89 F CA 1.132 59.213 58.000 0.135 0.000 1.275 89 F CB 0.023 39.136 39.000 0.189 0.000 1.008 89 F HN -0.007 nan 8.300 nan 0.000 0.480 90 L N 0.004 121.423 121.223 0.327 0.000 2.265 90 L HA -0.208 4.130 4.340 -0.002 0.000 0.215 90 L C 2.140 179.050 176.870 0.066 0.000 1.117 90 L CA 1.181 56.128 54.840 0.178 0.000 0.782 90 L CB -0.613 41.504 42.059 0.096 0.000 0.914 90 L HN 0.101 nan 8.230 nan 0.000 0.441 91 K N 0.214 120.627 120.400 0.021 0.000 2.283 91 K HA -0.122 4.197 4.320 -0.002 0.000 0.202 91 K C 1.825 178.350 176.600 -0.125 0.000 1.048 91 K CA 0.848 57.112 56.287 -0.038 0.000 0.948 91 K CB 0.053 32.536 32.500 -0.028 0.000 0.742 91 K HN 0.320 nan 8.250 nan 0.000 0.458 92 K N -0.153 120.104 120.400 -0.238 0.000 2.366 92 K HA -0.039 4.280 4.320 -0.002 0.000 0.198 92 K C -0.173 176.022 176.600 -0.675 0.000 1.044 92 K CA 0.691 56.679 56.287 -0.499 0.000 0.973 92 K CB 0.281 32.329 32.500 -0.754 0.000 0.767 92 K HN 0.108 nan 8.250 nan 0.000 0.475 93 Y N 0.822 121.030 120.300 -0.154 0.000 2.748 93 Y HA 0.185 4.731 4.550 -0.006 0.000 0.359 93 Y C -1.895 173.949 175.900 -0.092 0.000 1.030 93 Y CA -2.434 55.593 58.100 -0.121 0.000 1.169 93 Y CB 0.979 39.363 38.460 -0.127 0.000 1.127 93 Y HN -0.027 nan 8.280 nan 0.000 0.644 94 P HA -0.135 nan 4.420 nan 0.000 0.226 94 P C 0.704 178.007 177.300 0.004 0.000 1.153 94 P CA 1.255 64.352 63.100 -0.004 0.000 0.777 94 P CB 0.470 32.154 31.700 -0.027 0.000 0.794 95 N N 0.778 119.493 118.700 0.025 0.000 2.300 95 N HA -0.085 4.654 4.740 -0.002 0.000 0.179 95 N C 1.831 177.337 175.510 -0.006 0.000 1.016 95 N CA 0.845 53.902 53.050 0.012 0.000 0.876 95 N CB -1.269 37.232 38.487 0.024 0.000 0.979 95 N HN 0.229 nan 8.380 nan 0.000 0.432 96 I N 1.327 121.899 120.570 0.004 0.000 2.439 96 I HA -0.141 4.028 4.170 -0.002 0.000 0.251 96 I C 1.767 177.847 176.117 -0.062 0.000 1.139 96 I CA 1.496 62.766 61.300 -0.051 0.000 1.438 96 I CB -0.405 37.537 38.000 -0.097 0.000 1.085 96 I HN 0.290 nan 8.210 nan 0.000 0.427 97 T N -2.092 112.434 114.554 -0.047 0.000 3.148 97 T HA 0.085 4.434 4.350 -0.002 0.000 0.253 97 T C 0.923 175.581 174.700 -0.069 0.000 1.134 97 T CA 0.087 62.145 62.100 -0.069 0.000 1.051 97 T CB -0.440 68.387 68.868 -0.069 0.000 0.959 97 T HN 0.328 nan 8.240 nan 0.000 0.525 98 S N -0.470 115.207 115.700 -0.038 0.000 2.666 98 S HA 0.469 4.938 4.470 -0.002 0.000 0.279 98 S C 0.683 175.299 174.600 0.027 0.000 1.149 98 S CA -0.892 57.303 58.200 -0.009 0.000 1.020 98 S CB 0.601 63.802 63.200 0.002 0.000 1.127 98 S HN 0.282 nan 8.310 nan 0.000 0.537 99 Y N 0.949 121.220 120.300 -0.049 0.000 2.239 99 Y HA 0.115 4.665 4.550 0.000 0.000 0.293 99 Y C 1.065 176.965 175.900 0.001 0.000 1.126 99 Y CA 1.529 59.611 58.100 -0.030 0.000 1.128 99 Y CB 0.113 38.560 38.460 -0.022 0.000 1.066 99 Y HN 0.790 nan 8.280 nan 0.000 0.516 100 D N -0.661 119.652 120.400 -0.145 0.000 2.650 100 D HA 0.127 4.766 4.640 -0.002 0.000 0.265 100 D C -0.628 175.630 176.300 -0.070 0.000 1.339 100 D CA -0.219 53.663 54.000 -0.196 0.000 0.816 100 D CB -0.598 40.110 40.800 -0.153 0.000 1.091 100 D HN 0.307 nan 8.370 nan 0.000 0.483 101 E N 1.063 121.236 120.200 -0.044 0.000 2.373 101 E HA 0.286 4.635 4.350 -0.002 0.000 0.263 101 E C -2.319 174.263 176.600 -0.031 0.000 1.073 101 E CA -1.904 54.483 56.400 -0.022 0.000 0.894 101 E CB 0.691 30.385 29.700 -0.010 0.000 1.008 101 E HN 0.020 nan 8.360 nan 0.000 0.420 102 P HA -0.072 nan 4.420 nan 0.000 0.262 102 P C -0.238 177.053 177.300 -0.015 0.000 1.199 102 P CA 0.649 63.739 63.100 -0.017 0.000 0.763 102 P CB 0.472 32.167 31.700 -0.009 0.000 0.790 103 S N 1.628 117.313 115.700 -0.025 0.000 2.820 103 S HA 0.038 4.507 4.470 -0.002 0.000 0.265 103 S C 1.202 175.781 174.600 -0.035 0.000 1.043 103 S CA -0.304 57.880 58.200 -0.026 0.000 1.245 103 S CB -0.711 62.463 63.200 -0.043 0.000 1.187 103 S HN 0.225 nan 8.310 nan 0.000 0.673 104 L N 3.241 124.446 121.223 -0.031 0.000 2.042 104 L HA -0.006 4.333 4.340 -0.002 0.000 0.210 104 L C 1.848 178.700 176.870 -0.030 0.000 1.076 104 L CA 2.109 56.930 54.840 -0.033 0.000 0.749 104 L CB -0.980 41.064 42.059 -0.026 0.000 0.893 104 L HN 0.228 nan 8.230 nan 0.000 0.432 105 N N 0.124 118.815 118.700 -0.016 0.000 2.069 105 N HA -0.201 4.538 4.740 -0.002 0.000 0.191 105 N C 1.551 177.060 175.510 -0.002 0.000 1.031 105 N CA 1.741 54.788 53.050 -0.005 0.000 0.852 105 N CB -0.546 37.946 38.487 0.007 0.000 1.018 105 N HN 0.445 nan 8.380 nan 0.000 0.423 106 D N 0.279 120.677 120.400 -0.003 0.000 2.144 106 D HA -0.039 4.599 4.640 -0.002 0.000 0.200 106 D C 1.998 178.219 176.300 -0.133 0.000 0.978 106 D CA 0.675 54.660 54.000 -0.025 0.000 0.833 106 D CB -0.066 40.746 40.800 0.019 0.000 0.961 106 D HN 0.293 nan 8.370 nan 0.000 0.470 107 R N 0.331 120.761 120.500 -0.117 0.000 2.092 107 R HA -0.037 4.302 4.340 -0.002 0.000 0.231 107 R C 2.304 178.567 176.300 -0.061 0.000 1.119 107 R CA 0.770 56.803 56.100 -0.111 0.000 0.970 107 R CB -0.030 30.218 30.300 -0.088 0.000 0.864 107 R HN 0.198 nan 8.270 nan 0.000 0.440 108 Q N 0.616 120.390 119.800 -0.042 0.000 2.079 108 Q HA -0.140 4.199 4.340 -0.002 0.000 0.200 108 Q C 1.441 177.439 176.000 -0.003 0.000 0.974 108 Q CA 1.248 57.036 55.803 -0.025 0.000 0.840 108 Q CB -0.120 28.602 28.738 -0.026 0.000 0.898 108 Q HN 0.329 nan 8.270 nan 0.000 0.430 109 D N 0.294 120.696 120.400 0.004 0.000 2.263 109 D HA -0.084 4.555 4.640 -0.002 0.000 0.208 109 D C 1.837 178.171 176.300 0.055 0.000 0.971 109 D CA 0.784 54.806 54.000 0.036 0.000 0.867 109 D CB 0.024 40.858 40.800 0.057 0.000 0.929 109 D HN 0.291 nan 8.370 nan 0.000 0.492 110 I N -0.407 120.183 120.570 0.033 0.000 2.556 110 I HA -0.140 4.029 4.170 -0.002 0.000 0.251 110 I C 2.191 178.346 176.117 0.063 0.000 1.105 110 I CA 0.336 61.679 61.300 0.072 0.000 1.436 110 I CB 0.075 38.104 38.000 0.047 0.000 1.139 110 I HN 0.004 nan 8.210 nan 0.000 0.438 111 C N 0.164 119.486 119.300 0.036 0.000 2.457 111 C HA -0.051 4.407 4.460 -0.002 0.000 0.278 111 C C 2.874 177.895 174.990 0.052 0.000 1.309 111 C CA 0.149 59.193 59.018 0.043 0.000 1.735 111 C CB -0.506 27.247 27.740 0.022 0.000 1.992 111 C HN 0.313 nan 8.230 nan 0.000 0.493 112 V N 2.519 122.455 119.914 0.037 0.000 2.287 112 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 112 V C 0.192 176.313 176.094 0.045 0.000 1.053 112 V CA 2.627 64.951 62.300 0.039 0.000 1.027 112 V CB -1.646 30.191 31.823 0.024 0.000 0.646 112 V HN 0.499 nan 8.190 nan 0.000 0.447 113 P HA 0.085 nan 4.420 nan 0.000 0.232 113 P C 1.675 179.009 177.300 0.057 0.000 1.170 113 P CA 1.426 64.556 63.100 0.051 0.000 0.824 113 P CB 0.104 31.840 31.700 0.059 0.000 0.896 114 G N 0.842 109.685 108.800 0.071 0.000 2.408 114 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.217 114 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.217 114 G C 1.632 176.586 174.900 0.091 0.000 1.150 114 G CA 0.551 45.698 45.100 0.078 0.000 0.776 114 G HN 0.112 nan 8.290 nan 0.000 0.542 115 V N 2.400 122.381 119.914 0.111 0.000 2.295 115 V HA -0.088 4.031 4.120 -0.002 0.000 0.246 115 V C 0.371 176.619 176.094 0.257 0.000 1.049 115 V CA 2.215 64.623 62.300 0.181 0.000 1.024 115 V CB -0.929 31.027 31.823 0.221 0.000 0.648 115 V HN 0.334 nan 8.190 nan 0.000 0.447 116 P HA -0.079 nan 4.420 nan 0.000 0.223 116 P C 1.484 178.844 177.300 0.099 0.000 1.151 116 P CA 1.782 64.913 63.100 0.053 0.000 0.787 116 P CB 0.063 31.635 31.700 -0.213 0.000 0.788 117 A N 0.283 123.148 122.820 0.073 0.000 1.873 117 A HA -0.135 4.183 4.320 -0.002 0.000 0.215 117 A C 2.194 179.813 177.584 0.058 0.000 1.186 117 A CA 1.301 53.370 52.037 0.054 0.000 0.616 117 A CB -1.562 17.466 19.000 0.047 0.000 0.823 117 A HN 0.173 nan 8.150 nan 0.000 0.442 118 L N 0.063 121.330 121.223 0.074 0.000 2.093 118 L HA 0.053 4.391 4.340 -0.002 0.000 0.208 118 L C 2.364 179.261 176.870 0.046 0.000 1.085 118 L CA 2.151 57.019 54.840 0.047 0.000 0.755 118 L CB -0.954 41.135 42.059 0.049 0.000 0.904 118 L HN 0.295 nan 8.230 nan 0.000 0.435 119 G N -1.897 106.977 108.800 0.123 0.000 2.422 119 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 119 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 119 G C 1.445 176.397 174.900 0.086 0.000 1.146 119 G CA 1.141 46.309 45.100 0.113 0.000 0.769 119 G HN 0.414 nan 8.290 nan 0.000 0.547 120 T N 0.831 115.448 114.554 0.104 0.000 2.788 120 T HA -0.056 4.293 4.350 -0.002 0.000 0.268 120 T C 2.166 176.868 174.700 0.003 0.000 1.044 120 T CA 1.433 63.563 62.100 0.050 0.000 1.139 120 T CB -0.137 68.752 68.868 0.035 0.000 0.867 120 T HN 0.480 nan 8.240 nan 0.000 0.454 121 E N 0.997 121.189 120.200 -0.012 0.000 2.077 121 E HA -0.075 4.273 4.350 -0.002 0.000 0.193 121 E C 2.533 179.089 176.600 -0.075 0.000 0.989 121 E CA 1.038 57.410 56.400 -0.047 0.000 0.800 121 E CB -0.178 29.484 29.700 -0.062 0.000 0.746 121 E HN 0.486 nan 8.360 nan 0.000 0.452 122 A N 1.369 124.138 122.820 -0.084 0.000 1.929 122 A HA -0.012 4.306 4.320 -0.002 0.000 0.216 122 A C 2.371 179.894 177.584 -0.102 0.000 1.176 122 A CA 1.399 53.362 52.037 -0.124 0.000 0.628 122 A CB -0.478 18.434 19.000 -0.147 0.000 0.816 122 A HN 0.278 nan 8.150 nan 0.000 0.444 123 A N -0.460 122.321 122.820 -0.066 0.000 1.933 123 A HA -0.004 4.315 4.320 -0.002 0.000 0.218 123 A C 2.203 179.770 177.584 -0.029 0.000 1.175 123 A CA 1.733 53.741 52.037 -0.047 0.000 0.628 123 A CB -0.904 18.089 19.000 -0.012 0.000 0.814 123 A HN 0.360 nan 8.150 nan 0.000 0.444 124 V N 0.208 120.107 119.914 -0.026 0.000 2.332 124 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 124 V C 2.457 178.540 176.094 -0.018 0.000 1.055 124 V CA 2.434 64.725 62.300 -0.015 0.000 1.038 124 V CB -0.637 31.173 31.823 -0.022 0.000 0.651 124 V HN 0.570 nan 8.190 nan 0.000 0.450 125 K N 0.058 120.430 120.400 -0.046 0.000 2.097 125 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 125 K C 2.284 178.862 176.600 -0.036 0.000 1.050 125 K CA 1.344 57.599 56.287 -0.053 0.000 0.938 125 K CB -0.352 32.091 32.500 -0.094 0.000 0.718 125 K HN 0.479 nan 8.250 nan 0.000 0.442 126 A N 1.462 124.254 122.820 -0.047 0.000 1.898 126 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 126 A C 2.112 179.727 177.584 0.051 0.000 1.181 126 A CA 1.175 53.189 52.037 -0.039 0.000 0.620 126 A CB -0.513 18.430 19.000 -0.095 0.000 0.819 126 A HN 0.151 nan 8.150 nan 0.000 0.442 127 I N -0.426 120.195 120.570 0.085 0.000 2.315 127 I HA -0.231 3.937 4.170 -0.002 0.000 0.248 127 I C 2.422 178.668 176.117 0.216 0.000 1.117 127 I CA 1.400 62.847 61.300 0.246 0.000 1.404 127 I CB -0.391 37.730 38.000 0.201 0.000 1.071 127 I HN 0.401 nan 8.210 nan 0.000 0.419 128 E N 0.486 120.744 120.200 0.096 0.000 2.106 128 E HA -0.257 4.092 4.350 -0.002 0.000 0.192 128 E C 2.108 178.739 176.600 0.052 0.000 0.984 128 E CA 1.053 57.483 56.400 0.049 0.000 0.806 128 E CB -0.061 29.646 29.700 0.013 0.000 0.750 128 E HN 0.456 nan 8.360 nan 0.000 0.458 129 E N 0.132 120.373 120.200 0.068 0.000 2.072 129 E HA -0.195 4.153 4.350 -0.002 0.000 0.191 129 E C 1.819 178.493 176.600 0.124 0.000 0.985 129 E CA 0.839 57.276 56.400 0.063 0.000 0.801 129 E CB -0.116 29.606 29.700 0.037 0.000 0.750 129 E HN 0.290 nan 8.360 nan 0.000 0.452 130 W N 0.863 122.134 121.300 -0.048 0.000 2.338 130 W HA -0.136 4.523 4.660 -0.002 0.000 0.304 130 W C 1.537 178.035 176.519 -0.034 0.000 1.212 130 W CA 2.744 60.063 57.345 -0.044 0.000 1.264 130 W CB -0.532 28.904 29.460 -0.041 0.000 1.142 130 W HN 0.336 nan 8.180 nan 0.000 0.512 131 G N 0.200 108.957 108.800 -0.072 0.000 2.205 131 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.261 131 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.261 131 G C 0.726 175.375 174.900 -0.418 0.000 0.980 131 G CA 0.297 45.267 45.100 -0.218 0.000 0.632 131 G HN 0.411 nan 8.290 nan 0.000 0.533 132 R N 0.715 120.690 120.500 -0.876 0.000 2.532 132 R HA 0.500 4.839 4.340 -0.002 0.000 0.272 132 R C -2.377 173.552 176.300 -0.618 0.000 1.032 132 R CA -1.782 53.752 56.100 -0.943 0.000 1.089 132 R CB 0.537 29.883 30.300 -1.589 0.000 1.098 132 R HN 0.071 nan 8.270 nan 0.000 0.526 133 P HA -0.034 nan 4.420 nan 0.000 0.269 133 P C -0.091 177.201 177.300 -0.012 0.000 1.209 133 P CA 0.023 63.039 63.100 -0.140 0.000 0.776 133 P CB 0.562 32.207 31.700 -0.093 0.000 0.876 134 K N 0.576 121.008 120.400 0.054 0.000 2.360 134 K HA -0.118 4.200 4.320 -0.002 0.000 0.201 134 K C 1.393 178.054 176.600 0.102 0.000 1.046 134 K CA 1.685 58.051 56.287 0.131 0.000 0.945 134 K CB -0.552 31.980 32.500 0.053 0.000 0.750 134 K HN 0.385 nan 8.250 nan 0.000 0.464 135 S N 0.955 116.680 115.700 0.042 0.000 2.474 135 S HA -0.061 4.407 4.470 -0.002 0.000 0.235 135 S C 1.271 176.006 174.600 0.225 0.000 0.997 135 S CA 0.572 58.816 58.200 0.074 0.000 0.949 135 S CB -0.047 63.194 63.200 0.067 0.000 0.766 135 S HN 0.303 nan 8.310 nan 0.000 0.517 136 E N 0.862 121.191 120.200 0.216 0.000 2.489 136 E HA 0.307 4.656 4.350 -0.002 0.000 0.193 136 E C 0.129 176.942 176.600 0.354 0.000 1.057 136 E CA -0.086 56.479 56.400 0.275 0.000 0.866 136 E CB -0.126 29.715 29.700 0.235 0.000 0.916 136 E HN 0.644 nan 8.360 nan 0.000 0.500 137 I N 2.060 122.814 120.570 0.305 0.000 2.396 137 I HA -0.022 4.147 4.170 -0.002 0.000 0.289 137 I C 1.509 177.724 176.117 0.163 0.000 1.056 137 I CA 0.156 61.569 61.300 0.188 0.000 1.365 137 I CB 1.109 39.181 38.000 0.120 0.000 1.407 137 I HN -0.061 nan 8.210 nan 0.000 0.509 138 T N 0.800 115.455 114.554 0.169 0.000 2.990 138 T HA 0.189 4.537 4.350 -0.002 0.000 0.249 138 T C 0.374 175.058 174.700 -0.026 0.000 1.039 138 T CA 0.182 62.355 62.100 0.120 0.000 1.036 138 T CB 0.035 69.032 68.868 0.216 0.000 0.994 138 T HN 0.503 nan 8.240 nan 0.000 0.489 139 H N 0.070 119.193 119.070 0.088 0.000 2.717 139 H HA 0.752 5.307 4.556 -0.002 0.000 0.366 139 H C -1.572 173.825 175.328 0.116 0.000 1.132 139 H CA -1.026 55.111 56.048 0.148 0.000 1.180 139 H CB 2.020 31.860 29.762 0.130 0.000 1.678 139 H HN 0.162 nan 8.280 nan 0.000 0.537 140 L N 2.830 124.228 121.223 0.293 0.000 2.406 140 L HA 0.591 4.930 4.340 -0.002 0.000 0.272 140 L C -1.574 175.474 176.870 0.296 0.000 0.980 140 L CA -0.618 54.346 54.840 0.207 0.000 0.831 140 L CB 1.577 43.717 42.059 0.136 0.000 1.253 140 L HN 0.491 nan 8.230 nan 0.000 0.406 141 V N 6.086 126.107 119.914 0.178 0.000 2.313 141 V HA 0.402 4.521 4.120 -0.002 0.000 0.278 141 V C -0.569 175.550 176.094 0.041 0.000 1.017 141 V CA -0.329 62.049 62.300 0.130 0.000 0.823 141 V CB 0.975 32.787 31.823 -0.019 0.000 1.010 141 V HN 0.653 nan 8.190 nan 0.000 0.443 142 F N 4.920 124.834 119.950 -0.061 0.000 2.443 142 F HA 0.708 5.234 4.527 -0.002 0.000 0.335 142 F C -0.051 175.652 175.800 -0.160 0.000 1.104 142 F CA -0.363 57.575 58.000 -0.103 0.000 1.013 142 F CB 1.337 40.281 39.000 -0.093 0.000 1.136 142 F HN 0.563 nan 8.300 nan 0.000 0.470 143 C N 5.333 124.338 119.300 -0.492 0.000 2.431 143 C HA 0.841 5.300 4.460 -0.002 0.000 0.321 143 C C -0.818 174.035 174.990 -0.229 0.000 1.202 143 C CA 0.007 58.854 59.018 -0.285 0.000 1.398 143 C CB 0.633 28.180 27.740 -0.322 0.000 2.047 143 C HN 0.988 nan 8.230 nan 0.000 0.465 144 T N 2.840 117.409 114.554 0.026 0.000 2.957 144 T HA 0.424 4.773 4.350 -0.002 0.000 0.336 144 T C 0.060 174.839 174.700 0.132 0.000 1.462 144 T CA -0.201 61.960 62.100 0.101 0.000 1.073 144 T CB 1.524 70.566 68.868 0.289 0.000 1.319 144 T HN 0.610 nan 8.240 nan 0.000 0.485 145 S N 1.287 116.999 115.700 0.019 0.000 2.578 145 S HA 0.254 4.723 4.470 -0.002 0.000 0.231 145 S C 0.035 174.613 174.600 -0.038 0.000 0.994 145 S CA -0.246 57.940 58.200 -0.025 0.000 0.956 145 S CB 0.010 63.144 63.200 -0.110 0.000 0.870 145 S HN 0.755 nan 8.310 nan 0.000 0.494 146 C N 2.927 122.230 119.300 0.004 0.000 2.317 146 C HA 0.771 5.230 4.460 -0.002 0.000 0.306 146 C C 0.859 175.855 174.990 0.010 0.000 1.087 146 C CA -0.930 58.083 59.018 -0.008 0.000 1.529 146 C CB -0.770 26.971 27.740 0.001 0.000 1.880 146 C HN 0.624 nan 8.230 nan 0.000 0.417 147 G N 2.149 110.913 108.800 -0.060 0.000 2.788 147 G HA2 0.274 4.232 3.960 -0.002 0.000 0.686 147 G HA3 0.274 4.232 3.960 -0.002 0.000 0.686 147 G C -1.052 173.692 174.900 -0.260 0.000 1.147 147 G CA -0.253 44.791 45.100 -0.093 0.000 0.755 147 G HN 1.727 nan 8.290 nan 0.000 0.634 148 V N -1.405 118.311 119.914 -0.330 0.000 2.841 148 V HA 0.982 5.101 4.120 -0.002 0.000 0.310 148 V C -0.500 175.474 176.094 -0.200 0.000 1.090 148 V CA -0.450 61.494 62.300 -0.594 0.000 0.930 148 V CB 2.184 33.599 31.823 -0.680 0.000 1.014 148 V HN 1.295 nan 8.190 nan 0.000 0.425 149 D N 2.565 122.940 120.400 -0.041 0.000 2.653 149 D HA 0.685 5.323 4.640 -0.002 0.000 0.258 149 D C -1.304 175.031 176.300 0.057 0.000 1.252 149 D CA -0.462 53.548 54.000 0.017 0.000 0.777 149 D CB 2.305 43.121 40.800 0.026 0.000 1.339 149 D HN 0.753 nan 8.370 nan 0.000 0.422 150 M N 2.378 121.974 119.600 -0.007 0.000 2.093 150 M HA 0.397 4.876 4.480 -0.002 0.000 0.297 150 M C -2.261 173.962 176.300 -0.129 0.000 0.938 150 M CA -1.455 53.816 55.300 -0.049 0.000 0.920 150 M CB 2.000 34.578 32.600 -0.037 0.000 1.517 150 M HN 0.168 nan 8.290 nan 0.000 0.427 151 P HA 0.218 nan 4.420 nan 0.000 0.271 151 P C -0.402 176.825 177.300 -0.121 0.000 1.216 151 P CA -0.240 62.660 63.100 -0.333 0.000 0.776 151 P CB 0.695 31.823 31.700 -0.955 0.000 0.881 152 S N 1.421 117.110 115.700 -0.018 0.000 2.598 152 S HA 0.199 4.668 4.470 -0.002 0.000 0.256 152 S C 1.580 176.186 174.600 0.010 0.000 1.350 152 S CA -0.124 58.117 58.200 0.069 0.000 0.984 152 S CB -0.045 63.157 63.200 0.004 0.000 0.930 152 S HN 0.607 nan 8.310 nan 0.000 0.577 153 A N 1.054 123.825 122.820 -0.082 0.000 2.024 153 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 153 A C 1.919 179.059 177.584 -0.741 0.000 1.164 153 A CA 1.646 53.434 52.037 -0.415 0.000 0.643 153 A CB -1.129 17.593 19.000 -0.463 0.000 0.806 153 A HN 0.958 nan 8.150 nan 0.000 0.451 154 D N -0.787 119.353 120.400 -0.433 0.000 2.117 154 D HA -0.205 4.433 4.640 -0.002 0.000 0.198 154 D C 1.786 178.019 176.300 -0.112 0.000 0.982 154 D CA 1.322 55.190 54.000 -0.221 0.000 0.828 154 D CB -0.802 39.974 40.800 -0.040 0.000 0.967 154 D HN 0.482 nan 8.370 nan 0.000 0.464 155 F N 1.682 121.522 119.950 -0.184 0.000 2.102 155 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 155 F C 2.397 178.122 175.800 -0.125 0.000 1.105 155 F CA 1.470 59.398 58.000 -0.120 0.000 1.239 155 F CB -0.140 38.805 39.000 -0.092 0.000 0.991 155 F HN -0.214 nan 8.300 nan 0.000 0.474 156 Q N -0.199 119.584 119.800 -0.028 0.000 2.124 156 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 156 Q C 2.630 178.503 176.000 -0.212 0.000 0.977 156 Q CA 1.608 57.337 55.803 -0.122 0.000 0.850 156 Q CB -1.549 27.167 28.738 -0.036 0.000 0.901 156 Q HN 0.621 nan 8.270 nan 0.000 0.429 157 C N 0.680 119.828 119.300 -0.254 0.000 2.453 157 C HA 0.012 4.471 4.460 -0.002 0.000 0.277 157 C C 2.885 177.810 174.990 -0.108 0.000 1.262 157 C CA 1.000 59.933 59.018 -0.143 0.000 1.718 157 C CB -1.032 26.667 27.740 -0.068 0.000 2.031 157 C HN 0.574 nan 8.230 nan 0.000 0.480 158 A N 0.042 122.773 122.820 -0.148 0.000 1.933 158 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 158 A C 2.310 179.773 177.584 -0.202 0.000 1.175 158 A CA 2.027 53.978 52.037 -0.143 0.000 0.628 158 A CB -0.722 18.190 19.000 -0.146 0.000 0.814 158 A HN 0.768 nan 8.150 nan 0.000 0.444 159 K N -0.339 119.866 120.400 -0.325 0.000 2.025 159 K HA -0.031 4.288 4.320 -0.002 0.000 0.207 159 K C 1.863 178.356 176.600 -0.178 0.000 1.049 159 K CA 1.281 57.374 56.287 -0.325 0.000 0.933 159 K CB -0.284 31.923 32.500 -0.489 0.000 0.714 159 K HN 0.477 nan 8.250 nan 0.000 0.438 160 L N 0.848 121.987 121.223 -0.140 0.000 2.141 160 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 160 L C 2.223 179.057 176.870 -0.061 0.000 1.094 160 L CA 0.851 55.644 54.840 -0.079 0.000 0.763 160 L CB -0.187 41.840 42.059 -0.054 0.000 0.908 160 L HN 0.211 nan 8.230 nan 0.000 0.437 161 L N -0.584 120.601 121.223 -0.062 0.000 2.418 161 L HA 0.097 4.436 4.340 -0.002 0.000 0.218 161 L C 1.317 178.152 176.870 -0.057 0.000 1.125 161 L CA 0.542 55.356 54.840 -0.043 0.000 0.835 161 L CB -0.414 41.630 42.059 -0.025 0.000 0.953 161 L HN 0.457 nan 8.230 nan 0.000 0.454 162 G N 0.930 109.681 108.800 -0.083 0.000 2.225 162 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.264 162 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.264 162 G C 0.155 174.990 174.900 -0.107 0.000 1.060 162 G CA -0.134 44.910 45.100 -0.093 0.000 0.833 162 G HN 0.191 nan 8.290 nan 0.000 0.498 163 L N -0.122 121.044 121.223 -0.095 0.000 2.476 163 L HA 0.366 4.705 4.340 -0.002 0.000 0.255 163 L C 1.485 178.307 176.870 -0.078 0.000 1.218 163 L CA -1.149 53.641 54.840 -0.084 0.000 0.819 163 L CB 0.249 42.291 42.059 -0.028 0.000 1.119 163 L HN 0.191 nan 8.230 nan 0.000 0.485 164 H N 0.267 119.328 119.070 -0.014 0.000 2.871 164 H HA -0.014 4.541 4.556 -0.002 0.000 0.355 164 H C 0.698 176.008 175.328 -0.029 0.000 1.092 164 H CA 0.469 56.507 56.048 -0.016 0.000 1.420 164 H CB 1.281 31.041 29.762 -0.004 0.000 1.400 164 H HN 0.726 nan 8.280 nan 0.000 0.604 165 A N 3.459 126.365 122.820 0.145 0.000 1.972 165 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 165 A C 1.531 179.135 177.584 0.033 0.000 1.169 165 A CA 1.554 53.625 52.037 0.058 0.000 0.635 165 A CB -0.312 18.719 19.000 0.051 0.000 0.810 165 A HN 0.788 nan 8.150 nan 0.000 0.446 166 N N -0.213 118.502 118.700 0.025 0.000 2.327 166 N HA 0.143 4.882 4.740 -0.002 0.000 0.231 166 N C -0.486 175.004 175.510 -0.033 0.000 1.130 166 N CA -0.191 52.850 53.050 -0.016 0.000 0.845 166 N CB -0.453 38.008 38.487 -0.043 0.000 1.073 166 N HN 0.075 nan 8.380 nan 0.000 0.496 167 V N 1.529 121.438 119.914 -0.007 0.000 2.521 167 V HA 0.024 4.142 4.120 -0.002 0.000 0.286 167 V C 0.107 176.153 176.094 -0.080 0.000 1.034 167 V CA -0.434 61.846 62.300 -0.033 0.000 1.045 167 V CB 0.183 32.017 31.823 0.018 0.000 0.974 167 V HN 0.297 nan 8.190 nan 0.000 0.480 168 N N 5.271 123.868 118.700 -0.172 0.000 2.405 168 N HA 0.214 4.952 4.740 -0.002 0.000 0.260 168 N C -0.245 175.223 175.510 -0.069 0.000 1.152 168 N CA 0.110 53.060 53.050 -0.167 0.000 0.948 168 N CB 0.493 38.855 38.487 -0.208 0.000 1.111 168 N HN 0.602 nan 8.380 nan 0.000 0.485 169 K N 2.109 122.378 120.400 -0.219 0.000 2.156 169 K HA 0.425 4.743 4.320 -0.002 0.000 0.254 169 K C -0.979 175.331 176.600 -0.483 0.000 0.950 169 K CA -0.599 55.599 56.287 -0.149 0.000 0.849 169 K CB 1.395 33.866 32.500 -0.048 0.000 1.100 169 K HN 0.363 nan 8.250 nan 0.000 0.434 170 Y N 0.288 120.642 120.300 0.090 0.000 2.329 170 Y HA 0.244 4.793 4.550 -0.002 0.000 0.328 170 Y C -0.569 175.346 175.900 0.025 0.000 0.992 170 Y CA -0.963 57.206 58.100 0.116 0.000 1.151 170 Y CB 1.616 40.220 38.460 0.240 0.000 1.150 170 Y HN 0.534 nan 8.280 nan 0.000 0.450 171 C N 6.417 125.734 119.300 0.027 0.000 2.251 171 C HA 0.601 5.060 4.460 -0.002 0.000 0.323 171 C C 0.081 174.973 174.990 -0.163 0.000 1.241 171 C CA -0.743 58.184 59.018 -0.152 0.000 1.601 171 C CB -1.437 26.075 27.740 -0.379 0.000 2.251 171 C HN 0.782 nan 8.230 nan 0.000 0.488 172 I N 7.256 127.724 120.570 -0.170 0.000 2.276 172 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 172 I C -0.397 175.703 176.117 -0.029 0.000 1.109 172 I CA -0.007 61.211 61.300 -0.136 0.000 1.229 172 I CB -0.017 37.800 38.000 -0.305 0.000 1.452 172 I HN 0.621 nan 8.210 nan 0.000 0.497 173 Y N 5.615 125.930 120.300 0.025 0.000 2.323 173 Y HA 0.323 4.874 4.550 0.001 0.000 0.331 173 Y C 1.000 176.897 175.900 -0.006 0.000 1.092 173 Y CA -1.200 56.912 58.100 0.019 0.000 1.150 173 Y CB 1.466 39.950 38.460 0.039 0.000 1.200 173 Y HN 0.441 nan 8.280 nan 0.000 0.472 174 M N 2.831 122.524 119.600 0.156 0.000 2.212 174 M HA -0.296 4.183 4.480 -0.002 0.000 0.193 174 M C -0.095 176.190 176.300 -0.025 0.000 0.493 174 M CA 0.464 55.785 55.300 0.034 0.000 0.427 174 M CB -0.516 32.107 32.600 0.038 0.000 1.120 174 M HN 0.697 nan 8.290 nan 0.000 0.929 175 Q N -0.533 119.175 119.800 -0.153 0.000 2.198 175 Q HA 0.361 4.700 4.340 -0.002 0.000 0.209 175 Q C 1.205 176.714 176.000 -0.819 0.000 0.848 175 Q CA 0.892 56.436 55.803 -0.432 0.000 0.974 175 Q CB 0.914 29.421 28.738 -0.385 0.000 1.115 175 Q HN 0.835 nan 8.270 nan 0.000 0.494 179 A N 1.898 124.472 122.820 -0.409 0.000 2.024 179 A HA 0.049 4.367 4.320 -0.002 0.000 0.220 179 A C 2.243 179.703 177.584 -0.205 0.000 1.164 179 A CA 2.043 53.892 52.037 -0.312 0.000 0.643 179 A CB -1.301 17.478 19.000 -0.369 0.000 0.806 179 A HN 0.778 nan 8.150 nan 0.000 0.451 180 G N -1.040 107.640 108.800 -0.199 0.000 2.471 180 G HA2 0.131 4.090 3.960 -0.002 0.000 0.219 180 G HA3 0.131 4.090 3.960 -0.002 0.000 0.219 180 G C 1.307 176.134 174.900 -0.121 0.000 1.125 180 G CA 1.129 46.134 45.100 -0.157 0.000 0.775 180 G HN 0.656 nan 8.290 nan 0.000 0.548 181 G N 0.134 108.879 108.800 -0.092 0.000 2.459 181 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.213 181 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.213 181 G C 1.765 176.659 174.900 -0.011 0.000 1.155 181 G CA 1.352 46.419 45.100 -0.054 0.000 0.811 181 G HN 0.315 nan 8.290 nan 0.000 0.534 182 T N 1.768 116.335 114.554 0.022 0.000 2.759 182 T HA -0.184 4.165 4.350 -0.002 0.000 0.269 182 T C 2.694 177.388 174.700 -0.011 0.000 1.042 182 T CA 1.861 64.002 62.100 0.068 0.000 1.140 182 T CB -0.502 68.410 68.868 0.073 0.000 0.864 182 T HN 0.320 nan 8.240 nan 0.000 0.455 183 V N -0.247 119.583 119.914 -0.141 0.000 2.490 183 V HA -0.115 4.004 4.120 -0.002 0.000 0.250 183 V C 2.255 178.302 176.094 -0.079 0.000 1.061 183 V CA 1.250 63.437 62.300 -0.189 0.000 1.064 183 V CB -0.926 30.765 31.823 -0.220 0.000 0.670 183 V HN 0.284 nan 8.190 nan 0.000 0.461 184 M N 0.445 120.011 119.600 -0.057 0.000 2.200 184 M HA 0.005 4.484 4.480 -0.002 0.000 0.265 184 M C 2.395 178.692 176.300 -0.005 0.000 1.066 184 M CA 1.975 57.247 55.300 -0.046 0.000 1.127 184 M CB -1.288 31.278 32.600 -0.056 0.000 1.379 184 M HN 0.456 nan 8.290 nan 0.000 0.420 185 R N -0.476 120.051 120.500 0.044 0.000 2.075 185 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 185 R C 2.104 178.452 176.300 0.081 0.000 1.126 185 R CA 1.533 57.673 56.100 0.066 0.000 0.963 185 R CB -0.191 30.171 30.300 0.104 0.000 0.858 185 R HN 0.167 nan 8.270 nan 0.000 0.435 186 Y N 0.173 120.411 120.300 -0.104 0.000 2.133 186 Y HA -0.077 4.471 4.550 -0.002 0.000 0.287 186 Y C 2.423 178.184 175.900 -0.232 0.000 1.134 186 Y CA 1.420 59.419 58.100 -0.169 0.000 1.133 186 Y CB -0.738 37.613 38.460 -0.181 0.000 0.987 186 Y HN 0.218 nan 8.280 nan 0.000 0.502 187 A N 0.007 122.817 122.820 -0.018 0.000 1.978 187 A HA -0.273 4.046 4.320 -0.002 0.000 0.220 187 A C 2.285 179.792 177.584 -0.128 0.000 1.170 187 A CA 2.015 53.982 52.037 -0.116 0.000 0.636 187 A CB -0.742 18.194 19.000 -0.107 0.000 0.810 187 A HN 0.467 nan 8.150 nan 0.000 0.448 188 K N -0.488 119.860 120.400 -0.085 0.000 2.009 188 K HA -0.223 4.096 4.320 -0.002 0.000 0.210 188 K C 1.319 177.860 176.600 -0.099 0.000 1.049 188 K CA 1.876 58.117 56.287 -0.077 0.000 0.929 188 K CB -0.258 32.214 32.500 -0.047 0.000 0.714 188 K HN 0.367 nan 8.250 nan 0.000 0.440 189 D N 0.747 121.079 120.400 -0.115 0.000 2.144 189 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 189 D C 2.030 178.233 176.300 -0.162 0.000 0.978 189 D CA 0.907 54.833 54.000 -0.124 0.000 0.833 189 D CB -0.057 40.665 40.800 -0.130 0.000 0.961 189 D HN 0.266 nan 8.370 nan 0.000 0.470 190 L N 0.496 121.573 121.223 -0.244 0.000 2.056 190 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 190 L C 2.539 179.177 176.870 -0.388 0.000 1.078 190 L CA 1.145 55.760 54.840 -0.375 0.000 0.749 190 L CB -0.486 41.242 42.059 -0.552 0.000 0.901 190 L HN -0.039 nan 8.230 nan 0.000 0.433 191 A N 0.100 122.751 122.820 -0.281 0.000 1.897 191 A HA -0.170 4.149 4.320 -0.002 0.000 0.215 191 A C 2.165 179.677 177.584 -0.120 0.000 1.181 191 A CA 1.383 53.302 52.037 -0.197 0.000 0.620 191 A CB -0.374 18.538 19.000 -0.147 0.000 0.821 191 A HN 0.416 nan 8.150 nan 0.000 0.443 192 E N -0.687 119.454 120.200 -0.100 0.000 2.208 192 E HA -0.134 4.214 4.350 -0.002 0.000 0.193 192 E C 1.353 177.924 176.600 -0.048 0.000 0.988 192 E CA 0.972 57.336 56.400 -0.060 0.000 0.828 192 E CB -0.097 29.573 29.700 -0.049 0.000 0.763 192 E HN 0.594 nan 8.360 nan 0.000 0.478 193 N N 0.442 119.105 118.700 -0.061 0.000 2.336 193 N HA -0.001 4.738 4.740 -0.002 0.000 0.189 193 N C -0.876 174.626 175.510 -0.013 0.000 1.113 193 N CA 0.162 53.191 53.050 -0.033 0.000 0.858 193 N CB 0.474 38.943 38.487 -0.032 0.000 0.970 193 N HN -0.032 nan 8.380 nan 0.000 0.471 194 N N 0.742 119.427 118.700 -0.024 0.000 2.540 194 N HA 0.096 4.835 4.740 -0.002 0.000 0.275 194 N C -1.218 174.305 175.510 0.021 0.000 1.053 194 N CA -0.449 52.612 53.050 0.019 0.000 0.876 194 N CB 1.843 40.368 38.487 0.063 0.000 1.284 194 N HN 0.133 nan 8.380 nan 0.000 0.518 195 R N 0.762 121.280 120.500 0.030 0.000 2.502 195 R HA 0.122 4.460 4.340 -0.002 0.000 0.292 195 R C 1.094 177.423 176.300 0.048 0.000 0.998 195 R CA 1.515 57.634 56.100 0.031 0.000 1.056 195 R CB -0.081 30.235 30.300 0.027 0.000 0.939 195 R HN 0.862 nan 8.270 nan 0.000 0.411 196 G N 2.217 111.046 108.800 0.049 0.000 2.179 196 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.260 196 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.260 196 G C 0.150 175.106 174.900 0.094 0.000 0.977 196 G CA 0.126 45.268 45.100 0.070 0.000 0.641 196 G HN 0.933 nan 8.290 nan 0.000 0.533 197 A N 0.392 123.260 122.820 0.080 0.000 2.477 197 A HA 0.623 4.942 4.320 -0.002 0.000 0.246 197 A C 0.651 178.269 177.584 0.056 0.000 1.078 197 A CA 0.385 52.483 52.037 0.101 0.000 0.770 197 A CB 0.273 19.288 19.000 0.026 0.000 1.011 197 A HN 0.351 nan 8.150 nan 0.000 0.494 198 R N 2.242 122.798 120.500 0.093 0.000 2.435 198 R HA 0.399 4.737 4.340 -0.002 0.000 0.308 198 R C -1.394 174.874 176.300 -0.053 0.000 0.975 198 R CA -0.542 55.546 56.100 -0.021 0.000 0.867 198 R CB 1.389 31.708 30.300 0.033 0.000 1.171 198 R HN 0.461 nan 8.270 nan 0.000 0.470 199 V N 4.715 124.549 119.914 -0.132 0.000 2.383 199 V HA 0.268 4.387 4.120 -0.002 0.000 0.275 199 V C 0.115 176.108 176.094 -0.167 0.000 1.036 199 V CA -0.878 61.364 62.300 -0.096 0.000 0.889 199 V CB 1.380 33.121 31.823 -0.138 0.000 0.985 199 V HN 0.451 nan 8.190 nan 0.000 0.459 200 L N 7.265 128.425 121.223 -0.105 0.000 2.264 200 L HA 0.579 4.918 4.340 -0.002 0.000 0.289 200 L C -0.291 176.528 176.870 -0.085 0.000 1.044 200 L CA 0.307 55.067 54.840 -0.134 0.000 0.807 200 L CB 1.392 43.397 42.059 -0.090 0.000 1.192 200 L HN 0.433 nan 8.230 nan 0.000 0.425 201 V N 6.139 125.974 119.914 -0.132 0.000 2.435 201 V HA 0.581 4.699 4.120 -0.002 0.000 0.290 201 V C -0.443 175.543 176.094 -0.179 0.000 1.030 201 V CA -0.526 61.688 62.300 -0.143 0.000 0.881 201 V CB 1.804 33.530 31.823 -0.161 0.000 0.983 201 V HN 0.554 nan 8.190 nan 0.000 0.445 202 V N 4.074 123.844 119.914 -0.241 0.000 2.525 202 V HA 0.402 4.521 4.120 -0.002 0.000 0.299 202 V C -0.534 175.195 176.094 -0.608 0.000 1.034 202 V CA -0.479 61.600 62.300 -0.368 0.000 0.863 202 V CB 1.863 33.494 31.823 -0.319 0.000 0.999 202 V HN 0.939 nan 8.190 nan 0.000 0.423 203 C N 4.581 123.605 119.300 -0.460 0.000 2.319 203 C HA 0.927 5.385 4.460 -0.002 0.000 0.323 203 C C 0.470 175.251 174.990 -0.350 0.000 1.277 203 C CA -0.508 58.257 59.018 -0.421 0.000 1.517 203 C CB 0.330 27.916 27.740 -0.257 0.000 2.206 203 C HN 1.026 nan 8.230 nan 0.000 0.486 204 A N 3.755 126.358 122.820 -0.361 0.000 2.455 204 A HA 0.886 5.205 4.320 -0.002 0.000 0.300 204 A C -1.153 176.400 177.584 -0.052 0.000 1.040 204 A CA -0.403 51.543 52.037 -0.152 0.000 0.697 204 A CB 1.165 20.128 19.000 -0.063 0.000 1.265 204 A HN 0.749 nan 8.150 nan 0.000 0.407 205 E N 1.871 122.057 120.200 -0.025 0.000 2.308 205 E HA 0.453 4.802 4.350 -0.002 0.000 0.275 205 E C -1.656 174.949 176.600 0.008 0.000 0.890 205 E CA -0.437 55.953 56.400 -0.017 0.000 0.754 205 E CB 2.256 31.917 29.700 -0.065 0.000 1.207 205 E HN 0.548 nan 8.360 nan 0.000 0.426 206 L N 2.329 123.571 121.223 0.030 0.000 2.401 206 L HA 0.201 4.539 4.340 -0.002 0.000 0.263 206 L C 1.379 178.292 176.870 0.072 0.000 1.004 206 L CA -0.419 54.463 54.840 0.069 0.000 0.881 206 L CB 1.317 43.425 42.059 0.083 0.000 1.219 206 L HN 0.667 nan 8.230 nan 0.000 0.441 207 T N -1.343 113.278 114.554 0.112 0.000 3.077 207 T HA -0.150 4.198 4.350 -0.002 0.000 0.269 207 T C 1.509 176.282 174.700 0.123 0.000 1.146 207 T CA 0.672 62.836 62.100 0.106 0.000 1.091 207 T CB -0.115 68.872 68.868 0.198 0.000 0.892 207 T HN 0.557 nan 8.240 nan 0.000 0.533 208 I N -0.145 120.526 120.570 0.168 0.000 2.850 208 I HA -0.075 4.094 4.170 -0.002 0.000 0.266 208 I C 2.121 178.217 176.117 -0.036 0.000 1.257 208 I CA 0.891 62.220 61.300 0.050 0.000 1.465 208 I CB -0.181 37.836 38.000 0.029 0.000 1.091 208 I HN 0.266 nan 8.210 nan 0.000 0.467 209 M N 0.317 119.904 119.600 -0.021 0.000 2.374 209 M HA -0.001 4.478 4.480 -0.002 0.000 0.264 209 M C 1.594 177.863 176.300 -0.052 0.000 1.067 209 M CA 1.624 56.896 55.300 -0.046 0.000 1.103 209 M CB -0.561 32.012 32.600 -0.045 0.000 1.402 209 M HN 0.127 nan 8.290 nan 0.000 0.444 210 G N -1.029 107.742 108.800 -0.049 0.000 3.228 210 G HA2 0.265 4.224 3.960 -0.002 0.000 0.245 210 G HA3 0.265 4.224 3.960 -0.002 0.000 0.245 210 G C -0.252 174.633 174.900 -0.025 0.000 1.051 210 G CA -0.377 44.699 45.100 -0.041 0.000 0.809 210 G HN 0.342 nan 8.290 nan 0.000 0.531 211 L N 2.519 123.720 121.223 -0.037 0.000 2.410 211 L HA 0.590 4.929 4.340 -0.002 0.000 0.273 211 L C 0.508 177.359 176.870 -0.032 0.000 1.152 211 L CA -0.252 54.566 54.840 -0.037 0.000 0.855 211 L CB 0.237 42.230 42.059 -0.111 0.000 1.129 211 L HN 0.449 nan 8.230 nan 0.000 0.463 212 R N 4.031 124.550 120.500 0.032 0.000 2.741 212 R HA 0.823 5.162 4.340 -0.002 0.000 0.274 212 R C -1.338 175.007 176.300 0.075 0.000 1.029 212 R CA -0.647 55.468 56.100 0.026 0.000 0.880 212 R CB 0.500 30.793 30.300 -0.012 0.000 1.264 212 R HN 0.637 nan 8.270 nan 0.000 0.465 213 A N 1.701 124.527 122.820 0.011 0.000 2.445 213 A HA 0.445 4.764 4.320 -0.002 0.000 0.242 213 A C -2.016 175.500 177.584 -0.114 0.000 1.075 213 A CA -1.259 50.679 52.037 -0.165 0.000 0.777 213 A CB -0.266 18.655 19.000 -0.131 0.000 1.013 213 A HN 0.585 nan 8.150 nan 0.000 0.493 214 P HA 0.165 nan 4.420 nan 0.000 0.274 214 P C -0.952 176.186 177.300 -0.269 0.000 1.231 214 P CA -0.399 62.522 63.100 -0.298 0.000 0.790 214 P CB 0.873 32.236 31.700 -0.563 0.000 0.951 215 N N 1.148 119.724 118.700 -0.207 0.000 2.235 215 N HA 0.110 4.848 4.740 -0.002 0.000 0.293 215 N C 0.465 175.922 175.510 -0.088 0.000 1.083 215 N CA -0.358 52.532 53.050 -0.266 0.000 0.801 215 N CB 1.810 39.954 38.487 -0.572 0.000 1.559 215 N HN 0.141 nan 8.380 nan 0.000 0.472 216 E N -0.191 119.971 120.200 -0.064 0.000 2.152 216 E HA -0.070 4.278 4.350 -0.002 0.000 0.192 216 E C 1.418 178.038 176.600 0.032 0.000 0.983 216 E CA 1.515 57.918 56.400 0.006 0.000 0.818 216 E CB 0.084 29.787 29.700 0.004 0.000 0.758 216 E HN 0.774 nan 8.360 nan 0.000 0.467 217 T N -2.240 112.323 114.554 0.015 0.000 3.088 217 T HA -0.035 4.314 4.350 -0.002 0.000 0.259 217 T C 0.708 175.489 174.700 0.135 0.000 1.122 217 T CA 0.537 62.669 62.100 0.054 0.000 1.095 217 T CB 0.037 68.920 68.868 0.026 0.000 0.930 217 T HN 0.015 nan 8.240 nan 0.000 0.508 218 H N 0.319 119.391 119.070 0.003 0.000 2.439 218 H HA 0.475 5.029 4.556 -0.003 0.000 0.230 218 H C 0.607 175.973 175.328 0.064 0.000 1.420 218 H CA -1.748 54.332 56.048 0.053 0.000 1.305 218 H CB 0.209 30.019 29.762 0.080 0.000 1.667 218 H HN 0.152 nan 8.280 nan 0.000 0.515 219 L N 1.256 122.590 121.223 0.185 0.000 2.201 219 L HA -0.059 4.279 4.340 -0.002 0.000 0.212 219 L C 1.777 178.729 176.870 0.137 0.000 1.105 219 L CA 1.969 56.893 54.840 0.140 0.000 0.775 219 L CB -0.088 42.054 42.059 0.139 0.000 0.913 219 L HN 0.509 nan 8.230 nan 0.000 0.440 220 D N -1.781 118.713 120.400 0.156 0.000 2.310 220 D HA -0.218 4.421 4.640 -0.002 0.000 0.212 220 D C 1.675 178.058 176.300 0.139 0.000 0.965 220 D CA 0.974 55.060 54.000 0.144 0.000 0.879 220 D CB -0.587 40.293 40.800 0.134 0.000 0.921 220 D HN 0.461 nan 8.370 nan 0.000 0.510 221 N N 0.557 119.190 118.700 -0.111 0.000 2.250 221 N HA -0.009 4.729 4.740 -0.002 0.000 0.181 221 N C 1.854 177.403 175.510 0.065 0.000 1.017 221 N CA 1.452 54.431 53.050 -0.118 0.000 0.866 221 N CB -0.055 38.051 38.487 -0.635 0.000 0.985 221 N HN 0.169 nan 8.380 nan 0.000 0.429 222 A N 0.679 123.558 122.820 0.099 0.000 1.969 222 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 222 A C 1.979 179.762 177.584 0.332 0.000 1.169 222 A CA 0.807 52.994 52.037 0.249 0.000 0.635 222 A CB -0.560 18.648 19.000 0.347 0.000 0.810 222 A HN 0.307 nan 8.150 nan 0.000 0.445 223 I N -0.057 120.642 120.570 0.216 0.000 2.226 223 I HA -0.198 3.970 4.170 -0.002 0.000 0.245 223 I C 2.663 178.757 176.117 -0.037 0.000 1.100 223 I CA 1.644 63.012 61.300 0.112 0.000 1.374 223 I CB -1.803 36.281 38.000 0.141 0.000 1.057 223 I HN 0.372 nan 8.210 nan 0.000 0.413 224 G N 1.512 110.297 108.800 -0.026 0.000 2.402 224 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.216 224 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.216 224 G C 1.560 176.206 174.900 -0.424 0.000 1.162 224 G CA 0.221 45.008 45.100 -0.521 0.000 0.777 224 G HN 0.209 nan 8.290 nan 0.000 0.539 225 I N 2.399 122.892 120.570 -0.128 0.000 2.614 225 I HA -0.103 4.065 4.170 -0.002 0.000 0.258 225 I C 2.869 178.945 176.117 -0.068 0.000 1.189 225 I CA 1.570 62.814 61.300 -0.094 0.000 1.462 225 I CB -1.029 36.810 38.000 -0.268 0.000 1.092 225 I HN 0.345 nan 8.210 nan 0.000 0.442 226 S N 0.026 115.697 115.700 -0.048 0.000 2.527 226 S HA 0.085 4.554 4.470 -0.002 0.000 0.222 226 S C 1.783 176.165 174.600 -0.364 0.000 0.985 226 S CA 0.257 58.336 58.200 -0.202 0.000 0.921 226 S CB -0.210 62.800 63.200 -0.316 0.000 0.772 226 S HN 0.426 nan 8.310 nan 0.000 0.529 227 L N -0.929 120.027 121.223 -0.446 0.000 2.349 227 L HA 0.428 4.767 4.340 -0.002 0.000 0.200 227 L C 0.236 176.838 176.870 -0.448 0.000 1.064 227 L CA -0.031 54.486 54.840 -0.538 0.000 0.821 227 L CB -0.304 41.291 42.059 -0.775 0.000 1.027 227 L HN 0.204 nan 8.230 nan 0.000 0.476 228 F N 0.961 120.805 119.950 -0.177 0.000 2.543 228 F HA 0.370 4.896 4.527 -0.002 0.000 0.375 228 F C 0.954 176.698 175.800 -0.094 0.000 1.075 228 F CA -0.417 57.501 58.000 -0.138 0.000 1.225 228 F CB 0.412 39.325 39.000 -0.145 0.000 1.099 228 F HN -0.094 nan 8.300 nan 0.000 0.561 229 G N 2.188 110.989 108.800 0.002 0.000 2.574 229 G HA2 0.436 4.394 3.960 -0.002 0.000 0.299 229 G HA3 0.436 4.394 3.960 -0.002 0.000 0.299 229 G C -1.713 173.022 174.900 -0.275 0.000 1.298 229 G CA -0.835 44.045 45.100 -0.367 0.000 0.952 229 G HN 0.393 nan 8.290 nan 0.000 0.477 230 D N -0.595 119.546 120.400 -0.431 0.000 2.313 230 D HA 0.636 5.275 4.640 -0.002 0.000 0.247 230 D C 0.621 176.843 176.300 -0.131 0.000 1.094 230 D CA 0.677 54.567 54.000 -0.184 0.000 0.925 230 D CB 1.719 42.443 40.800 -0.126 0.000 1.188 230 D HN 0.802 nan 8.370 nan 0.000 0.430 231 G N -1.260 107.505 108.800 -0.058 0.000 2.338 231 G HA2 0.608 4.566 3.960 -0.002 0.000 0.295 231 G HA3 0.608 4.566 3.960 -0.002 0.000 0.295 231 G C -1.992 172.925 174.900 0.029 0.000 1.461 231 G CA -0.275 44.822 45.100 -0.006 0.000 0.817 231 G HN 0.591 nan 8.290 nan 0.000 0.556 232 A N -0.963 121.913 122.820 0.094 0.000 2.486 232 A HA 1.078 5.397 4.320 -0.002 0.000 0.300 232 A C -0.291 177.271 177.584 -0.038 0.000 1.048 232 A CA 0.162 52.198 52.037 -0.001 0.000 0.696 232 A CB 1.676 20.645 19.000 -0.052 0.000 1.278 232 A HN 2.517 nan 8.150 nan 0.000 0.405 233 A N 0.471 123.220 122.820 -0.119 0.000 2.422 233 A HA 0.943 5.262 4.320 -0.002 0.000 0.302 233 A C -0.373 177.086 177.584 -0.207 0.000 1.041 233 A CA 0.073 51.986 52.037 -0.208 0.000 0.708 233 A CB 1.432 20.340 19.000 -0.153 0.000 1.257 233 A HN 2.515 nan 8.150 nan 0.000 0.414 234 A N 1.424 124.117 122.820 -0.211 0.000 2.414 234 A HA 0.841 5.160 4.320 -0.002 0.000 0.306 234 A C -1.462 176.014 177.584 -0.180 0.000 1.054 234 A CA -0.390 51.535 52.037 -0.186 0.000 0.724 234 A CB 0.990 19.896 19.000 -0.155 0.000 1.267 234 A HN 0.952 nan 8.150 nan 0.000 0.418 235 L N 1.939 123.054 121.223 -0.179 0.000 2.371 235 L HA 0.599 4.938 4.340 -0.002 0.000 0.262 235 L C -0.701 176.032 176.870 -0.229 0.000 1.006 235 L CA -0.317 54.412 54.840 -0.184 0.000 0.818 235 L CB 1.917 43.876 42.059 -0.166 0.000 1.354 235 L HN 0.528 nan 8.230 nan 0.000 0.415 236 I N 3.202 123.600 120.570 -0.286 0.000 2.362 236 I HA 0.475 4.644 4.170 -0.002 0.000 0.289 236 I C -0.434 175.477 176.117 -0.344 0.000 0.994 236 I CA -0.213 60.815 61.300 -0.453 0.000 1.158 236 I CB 1.425 38.922 38.000 -0.838 0.000 1.315 236 I HN 0.471 nan 8.210 nan 0.000 0.451 237 I N 4.933 125.327 120.570 -0.293 0.000 2.498 237 I HA 0.746 4.915 4.170 -0.002 0.000 0.290 237 I C 0.191 176.202 176.117 -0.176 0.000 1.032 237 I CA -0.298 60.885 61.300 -0.194 0.000 1.073 237 I CB 2.413 40.323 38.000 -0.149 0.000 1.251 237 I HN 0.664 nan 8.210 nan 0.000 0.426 238 G N 2.938 111.668 108.800 -0.117 0.000 2.673 238 G HA2 0.516 4.475 3.960 -0.002 0.000 0.292 238 G HA3 0.516 4.475 3.960 -0.002 0.000 0.292 238 G C -1.598 173.280 174.900 -0.037 0.000 1.450 238 G CA -0.391 44.665 45.100 -0.073 0.000 0.837 238 G HN 0.444 nan 8.290 nan 0.000 0.505 239 S N 0.209 115.893 115.700 -0.026 0.000 2.672 239 S HA 0.544 5.013 4.470 -0.002 0.000 0.276 239 S C -0.524 174.082 174.600 0.009 0.000 1.207 239 S CA -0.314 57.879 58.200 -0.012 0.000 1.002 239 S CB 0.963 64.152 63.200 -0.018 0.000 0.998 239 S HN 0.711 nan 8.310 nan 0.000 0.542 240 D N 0.762 121.168 120.400 0.011 0.000 2.927 240 D HA -0.093 4.546 4.640 -0.002 0.000 0.236 240 D C -2.609 173.709 176.300 0.030 0.000 1.163 240 D CA 0.110 54.121 54.000 0.019 0.000 0.801 240 D CB -1.544 39.268 40.800 0.019 0.000 0.975 240 D HN 0.234 nan 8.370 nan 0.000 0.413 241 P HA 0.097 nan 4.420 nan 0.000 0.265 241 P C 0.637 177.959 177.300 0.037 0.000 1.193 241 P CA -0.201 62.924 63.100 0.042 0.000 0.765 241 P CB 0.544 32.259 31.700 0.025 0.000 0.823 242 I N 3.865 124.463 120.570 0.047 0.000 2.379 242 I HA 0.077 4.245 4.170 -0.002 0.000 0.290 242 I C 0.934 177.060 176.117 0.014 0.000 1.063 242 I CA -0.673 60.643 61.300 0.026 0.000 1.351 242 I CB 0.183 38.194 38.000 0.019 0.000 1.410 242 I HN 0.311 nan 8.210 nan 0.000 0.505 243 I N 7.024 127.599 120.570 0.008 0.000 2.668 243 I HA 0.176 4.344 4.170 -0.002 0.000 0.285 243 I C 1.266 177.381 176.117 -0.004 0.000 1.168 243 I CA 1.093 62.395 61.300 0.003 0.000 1.424 243 I CB 0.166 38.168 38.000 0.003 0.000 1.377 243 I HN 0.875 nan 8.210 nan 0.000 0.560 244 G N 3.940 112.737 108.800 -0.005 0.000 2.199 244 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.254 244 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.254 244 G C 0.576 175.463 174.900 -0.022 0.000 0.982 244 G CA 0.429 45.522 45.100 -0.012 0.000 0.632 244 G HN 0.661 nan 8.290 nan 0.000 0.529 245 V N -0.154 119.746 119.914 -0.024 0.000 2.854 245 V HA 0.301 4.420 4.120 -0.002 0.000 0.236 245 V C 1.223 177.293 176.094 -0.039 0.000 1.157 245 V CA 1.406 63.676 62.300 -0.050 0.000 1.187 245 V CB 0.260 32.041 31.823 -0.070 0.000 0.949 245 V HN 0.415 nan 8.190 nan 0.000 0.488 246 E N 0.744 120.946 120.200 0.003 0.000 2.283 246 E HA 0.363 4.712 4.350 -0.002 0.000 0.267 246 E C -0.382 176.242 176.600 0.040 0.000 1.045 246 E CA -0.476 55.960 56.400 0.061 0.000 0.884 246 E CB 1.441 31.222 29.700 0.135 0.000 1.106 246 E HN 0.116 nan 8.360 nan 0.000 0.408 247 K N 3.064 123.490 120.400 0.042 0.000 2.499 247 K HA 0.243 4.562 4.320 -0.002 0.000 0.215 247 K C -2.445 174.097 176.600 -0.097 0.000 1.041 247 K CA -2.104 54.174 56.287 -0.015 0.000 1.031 247 K CB 0.669 33.159 32.500 -0.016 0.000 1.479 247 K HN 0.237 nan 8.250 nan 0.000 0.518 248 P HA 0.027 nan 4.420 nan 0.000 0.271 248 P C -0.167 176.949 177.300 -0.308 0.000 1.226 248 P CA 0.010 63.028 63.100 -0.137 0.000 0.765 248 P CB 1.239 32.901 31.700 -0.062 0.000 0.835 249 M N 2.041 121.377 119.600 -0.441 0.000 2.971 249 M HA 0.224 4.703 4.480 -0.002 0.000 0.238 249 M C -0.044 175.749 176.300 -0.846 0.000 1.582 249 M CA 0.920 55.694 55.300 -0.878 0.000 1.223 249 M CB 0.434 32.359 32.600 -1.124 0.000 1.238 249 M HN 0.103 nan 8.290 nan 0.000 0.568 250 F N 1.120 120.956 119.950 -0.190 0.000 2.539 250 F HA 0.362 4.888 4.527 -0.002 0.000 0.318 250 F C -0.394 175.364 175.800 -0.069 0.000 1.135 250 F CA -0.999 56.938 58.000 -0.104 0.000 0.915 250 F CB 1.314 40.278 39.000 -0.061 0.000 1.176 250 F HN -0.085 nan 8.300 nan 0.000 0.440 251 E N 4.064 124.332 120.200 0.115 0.000 2.200 251 E HA 0.385 4.734 4.350 -0.002 0.000 0.283 251 E C -0.574 176.079 176.600 0.089 0.000 1.015 251 E CA -0.453 55.993 56.400 0.078 0.000 0.819 251 E CB 1.668 31.412 29.700 0.074 0.000 1.081 251 E HN 0.498 nan 8.360 nan 0.000 0.397 252 I N 4.255 124.858 120.570 0.055 0.000 2.243 252 I HA -0.011 4.158 4.170 -0.002 0.000 0.297 252 I C 1.053 177.194 176.117 0.040 0.000 1.161 252 I CA -0.159 61.165 61.300 0.039 0.000 1.298 252 I CB 0.315 38.318 38.000 0.005 0.000 1.475 252 I HN 0.451 nan 8.210 nan 0.000 0.561 253 V N 3.909 123.868 119.914 0.075 0.000 2.407 253 V HA -0.122 3.997 4.120 -0.002 0.000 0.245 253 V C 0.752 176.871 176.094 0.043 0.000 1.041 253 V CA 0.955 63.311 62.300 0.094 0.000 1.040 253 V CB 0.197 32.167 31.823 0.245 0.000 0.671 253 V HN 0.836 nan 8.190 nan 0.000 0.455 254 C N 0.576 119.885 119.300 0.014 0.000 2.782 254 C HA 0.644 5.102 4.460 -0.002 0.000 0.328 254 C C -0.261 174.715 174.990 -0.023 0.000 1.145 254 C CA -0.133 58.875 59.018 -0.018 0.000 1.358 254 C CB 0.977 28.686 27.740 -0.052 0.000 1.841 254 C HN 0.569 nan 8.230 nan 0.000 0.477 255 T N 2.317 116.860 114.554 -0.017 0.000 2.890 255 T HA 0.616 4.965 4.350 -0.002 0.000 0.295 255 T C -1.253 173.444 174.700 -0.004 0.000 0.993 255 T CA -0.645 61.448 62.100 -0.011 0.000 0.979 255 T CB 0.930 69.795 68.868 -0.006 0.000 0.967 255 T HN 0.764 nan 8.240 nan 0.000 0.441 256 K N 2.530 122.930 120.400 0.000 0.000 2.427 256 K HA 0.434 4.753 4.320 -0.002 0.000 0.252 256 K C -0.898 175.707 176.600 0.008 0.000 0.931 256 K CA -0.789 55.501 56.287 0.006 0.000 0.793 256 K CB 3.117 35.623 32.500 0.010 0.000 1.211 256 K HN 0.654 nan 8.250 nan 0.000 0.426 257 Q N 1.684 121.486 119.800 0.003 0.000 2.293 257 Q HA 0.335 4.673 4.340 -0.002 0.000 0.261 257 Q C -1.205 174.782 176.000 -0.022 0.000 0.960 257 Q CA -0.315 55.478 55.803 -0.016 0.000 0.882 257 Q CB 1.642 30.371 28.738 -0.015 0.000 1.275 257 Q HN 0.537 nan 8.270 nan 0.000 0.445 258 T N 2.382 116.915 114.554 -0.034 0.000 2.861 258 T HA 0.423 4.772 4.350 -0.002 0.000 0.287 258 T C -1.043 173.630 174.700 -0.044 0.000 1.003 258 T CA -0.487 61.601 62.100 -0.020 0.000 0.977 258 T CB 1.575 70.451 68.868 0.013 0.000 0.996 258 T HN 0.372 nan 8.240 nan 0.000 0.448 259 V N 4.124 124.018 119.914 -0.033 0.000 2.398 259 V HA 0.444 4.563 4.120 -0.002 0.000 0.286 259 V C -0.037 176.052 176.094 -0.009 0.000 1.026 259 V CA -0.804 61.474 62.300 -0.035 0.000 0.868 259 V CB 1.280 33.085 31.823 -0.031 0.000 0.982 259 V HN 0.781 nan 8.190 nan 0.000 0.443 260 I N 8.673 129.241 120.570 -0.002 0.000 2.337 260 I HA 0.265 4.433 4.170 -0.002 0.000 0.291 260 I C -1.784 174.337 176.117 0.006 0.000 1.046 260 I CA -1.619 59.686 61.300 0.008 0.000 1.324 260 I CB 1.358 39.366 38.000 0.014 0.000 1.409 260 I HN 0.439 nan 8.210 nan 0.000 0.494 261 P HA -0.008 nan 4.420 nan 0.000 0.269 261 P C -0.431 176.872 177.300 0.004 0.000 1.215 261 P CA 0.040 63.142 63.100 0.004 0.000 0.780 261 P CB 0.418 32.121 31.700 0.005 0.000 0.898 262 N N -0.602 118.099 118.700 0.001 0.000 2.725 262 N HA -0.139 4.599 4.740 -0.002 0.000 0.249 262 N C 0.197 175.708 175.510 0.001 0.000 1.103 262 N CA 1.570 54.619 53.050 -0.001 0.000 0.707 262 N CB -2.180 36.307 38.487 -0.000 0.000 1.043 262 N HN 0.694 nan 8.380 nan 0.000 0.553 263 T N -4.176 110.381 114.554 0.005 0.000 3.339 263 T HA 0.225 4.573 4.350 -0.002 0.000 0.292 263 T C 0.939 175.649 174.700 0.018 0.000 1.012 263 T CA -0.330 61.778 62.100 0.014 0.000 0.937 263 T CB 1.001 69.882 68.868 0.021 0.000 1.164 263 T HN 0.217 nan 8.240 nan 0.000 0.509 264 E N 2.059 122.257 120.200 -0.004 0.000 2.150 264 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 264 E C 1.300 177.865 176.600 -0.058 0.000 0.985 264 E CA 1.664 58.054 56.400 -0.018 0.000 0.814 264 E CB 0.024 29.699 29.700 -0.042 0.000 0.752 264 E HN 0.705 nan 8.360 nan 0.000 0.466 265 D N -0.484 119.872 120.400 -0.073 0.000 2.349 265 D HA -0.076 4.563 4.640 -0.002 0.000 0.224 265 D C 1.657 178.035 176.300 0.130 0.000 1.029 265 D CA 0.162 54.108 54.000 -0.090 0.000 0.879 265 D CB 0.110 40.858 40.800 -0.087 0.000 0.906 265 D HN 0.106 nan 8.370 nan 0.000 0.528 266 V N 0.296 120.278 119.914 0.114 0.000 2.283 266 V HA 0.007 4.125 4.120 -0.002 0.000 0.243 266 V C 1.269 177.449 176.094 0.143 0.000 1.039 266 V CA 0.887 63.257 62.300 0.117 0.000 1.016 266 V CB -0.147 31.723 31.823 0.077 0.000 0.650 266 V HN 0.199 nan 8.190 nan 0.000 0.449 267 I N 0.633 121.306 120.570 0.171 0.000 2.468 267 I HA 0.453 4.621 4.170 -0.002 0.000 0.285 267 I C -0.929 175.313 176.117 0.207 0.000 1.039 267 I CA -0.471 60.908 61.300 0.131 0.000 1.074 267 I CB 1.434 39.541 38.000 0.180 0.000 1.228 267 I HN 0.507 nan 8.210 nan 0.000 0.436 268 H N 4.974 124.028 119.070 -0.028 0.000 2.954 268 H HA 0.807 5.362 4.556 -0.003 0.000 0.361 268 H C -1.928 173.331 175.328 -0.115 0.000 1.122 268 H CA -1.031 54.985 56.048 -0.053 0.000 1.217 268 H CB 1.561 31.277 29.762 -0.078 0.000 1.776 268 H HN 0.293 nan 8.280 nan 0.000 0.533 269 L N 3.400 124.573 121.223 -0.084 0.000 2.386 269 L HA 0.437 4.775 4.340 -0.002 0.000 0.271 269 L C -0.729 176.061 176.870 -0.133 0.000 0.993 269 L CA -0.655 54.132 54.840 -0.089 0.000 0.819 269 L CB 1.908 44.020 42.059 0.088 0.000 1.294 269 L HN 0.745 nan 8.230 nan 0.000 0.414 270 H N 2.709 121.910 119.070 0.219 0.000 2.538 270 H HA 0.473 5.028 4.556 -0.002 0.000 0.353 270 H C -1.078 174.313 175.328 0.105 0.000 1.109 270 H CA -0.851 55.293 56.048 0.160 0.000 1.192 270 H CB 2.661 32.533 29.762 0.183 0.000 1.555 270 H HN 0.351 nan 8.280 nan 0.000 0.518 271 L N 4.510 125.842 121.223 0.182 0.000 2.268 271 L HA 0.294 4.633 4.340 -0.002 0.000 0.289 271 L C -0.126 176.789 176.870 0.075 0.000 1.064 271 L CA -0.188 54.705 54.840 0.087 0.000 0.824 271 L CB -0.232 41.847 42.059 0.033 0.000 1.202 271 L HN 0.449 nan 8.230 nan 0.000 0.433 272 R N 2.933 123.471 120.500 0.063 0.000 3.055 272 R HA 0.352 4.691 4.340 -0.002 0.000 0.231 272 R C 0.636 176.942 176.300 0.010 0.000 1.443 272 R CA -0.729 55.396 56.100 0.041 0.000 1.063 272 R CB 0.266 30.600 30.300 0.058 0.000 1.514 272 R HN 0.506 nan 8.270 nan 0.000 0.510 273 E N 0.560 120.761 120.200 0.001 0.000 2.338 273 E HA -0.092 4.256 4.350 -0.002 0.000 0.197 273 E C 0.614 177.201 176.600 -0.022 0.000 1.007 273 E CA 1.510 57.904 56.400 -0.010 0.000 0.849 273 E CB 0.092 29.787 29.700 -0.008 0.000 0.774 273 E HN 0.628 nan 8.360 nan 0.000 0.506 274 T N -2.650 111.886 114.554 -0.029 0.000 3.145 274 T HA 0.455 4.804 4.350 -0.002 0.000 0.255 274 T C 0.845 175.512 174.700 -0.055 0.000 1.039 274 T CA -0.087 61.979 62.100 -0.057 0.000 0.928 274 T CB 0.644 69.453 68.868 -0.098 0.000 1.029 274 T HN 0.240 nan 8.240 nan 0.000 0.554 275 G N 1.872 110.653 108.800 -0.032 0.000 2.545 275 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.216 275 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.216 275 G C -0.522 174.376 174.900 -0.004 0.000 1.314 275 G CA -0.383 44.700 45.100 -0.029 0.000 0.906 275 G HN 0.621 nan 8.290 nan 0.000 0.563 276 M N 1.118 120.714 119.600 -0.007 0.000 2.143 276 M HA 0.629 5.108 4.480 -0.002 0.000 0.348 276 M C 0.338 176.664 176.300 0.043 0.000 1.375 276 M CA -0.123 55.191 55.300 0.023 0.000 1.124 276 M CB 0.494 33.092 32.600 -0.004 0.000 1.669 276 M HN 0.468 nan 8.290 nan 0.000 0.469 277 M N 5.984 125.638 119.600 0.089 0.000 2.080 277 M HA 0.284 4.763 4.480 -0.002 0.000 0.350 277 M C -1.029 175.291 176.300 0.033 0.000 1.173 277 M CA -0.258 55.082 55.300 0.068 0.000 1.052 277 M CB 0.030 32.740 32.600 0.183 0.000 1.577 277 M HN 0.619 nan 8.290 nan 0.000 0.455 278 F N 4.724 124.546 119.950 -0.212 0.000 2.408 278 F HA 0.535 5.060 4.527 -0.004 0.000 0.344 278 F C -1.566 174.011 175.800 -0.371 0.000 1.112 278 F CA -0.537 57.354 58.000 -0.181 0.000 1.096 278 F CB 0.697 39.678 39.000 -0.032 0.000 1.129 278 F HN 0.434 nan 8.300 nan 0.000 0.486 279 Y N 6.542 126.352 120.300 -0.816 0.000 2.391 279 Y HA 0.637 5.185 4.550 -0.004 0.000 0.341 279 Y C -1.258 174.105 175.900 -0.896 0.000 0.965 279 Y CA -1.080 56.583 58.100 -0.728 0.000 1.067 279 Y CB 1.970 39.876 38.460 -0.924 0.000 1.199 279 Y HN 0.616 nan 8.280 nan 0.000 0.450 280 L N 2.396 123.375 121.223 -0.405 0.000 2.470 280 L HA 0.627 4.965 4.340 -0.002 0.000 0.268 280 L C -0.577 176.289 176.870 -0.007 0.000 0.964 280 L CA -0.267 54.436 54.840 -0.229 0.000 0.839 280 L CB 2.175 44.112 42.059 -0.204 0.000 1.276 280 L HN 0.557 nan 8.230 nan 0.000 0.403 281 S N 2.669 118.393 115.700 0.039 0.000 2.586 281 S HA 0.314 4.782 4.470 -0.002 0.000 0.274 281 S C 1.035 175.670 174.600 0.059 0.000 1.281 281 S CA -0.197 58.042 58.200 0.064 0.000 1.035 281 S CB 0.805 64.046 63.200 0.069 0.000 0.962 281 S HN 0.777 nan 8.310 nan 0.000 0.512 282 K N 2.656 123.091 120.400 0.058 0.000 2.515 282 K HA 0.048 4.366 4.320 -0.002 0.000 0.196 282 K C 1.164 177.787 176.600 0.038 0.000 1.038 282 K CA 1.020 57.338 56.287 0.051 0.000 0.967 282 K CB -0.335 32.196 32.500 0.052 0.000 0.780 282 K HN 0.559 nan 8.250 nan 0.000 0.483 283 G N 1.719 110.540 108.800 0.036 0.000 3.284 283 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.236 283 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.236 283 G C 1.227 176.137 174.900 0.018 0.000 1.158 283 G CA 0.120 45.234 45.100 0.023 0.000 0.774 283 G HN 0.390 nan 8.290 nan 0.000 0.545 284 S N 1.477 117.194 115.700 0.028 0.000 2.382 284 S HA -0.040 4.428 4.470 -0.002 0.000 0.228 284 S C 0.027 174.617 174.600 -0.017 0.000 1.027 284 S CA 1.018 59.233 58.200 0.025 0.000 0.991 284 S CB -0.840 62.397 63.200 0.062 0.000 0.823 284 S HN 0.252 nan 8.310 nan 0.000 0.469 285 P HA 0.119 nan 4.420 nan 0.000 0.221 285 P C 1.280 178.535 177.300 -0.074 0.000 1.150 285 P CA 0.892 63.954 63.100 -0.063 0.000 0.800 285 P CB -0.103 31.574 31.700 -0.039 0.000 0.787 286 M N -1.654 117.920 119.600 -0.043 0.000 2.156 286 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 286 M C 1.954 178.227 176.300 -0.044 0.000 1.067 286 M CA 1.844 57.121 55.300 -0.039 0.000 1.131 286 M CB -1.827 30.762 32.600 -0.018 0.000 1.368 286 M HN -0.181 nan 8.290 nan 0.000 0.416 287 T N 0.655 115.187 114.554 -0.036 0.000 2.746 287 T HA -0.045 4.303 4.350 -0.002 0.000 0.267 287 T C 1.891 176.556 174.700 -0.058 0.000 1.039 287 T CA 1.335 63.417 62.100 -0.029 0.000 1.142 287 T CB -0.377 68.487 68.868 -0.007 0.000 0.866 287 T HN 0.266 nan 8.240 nan 0.000 0.444 288 I N 1.701 122.203 120.570 -0.113 0.000 2.163 288 I HA -0.179 3.990 4.170 -0.002 0.000 0.240 288 I C 2.840 178.830 176.117 -0.212 0.000 1.081 288 I CA 1.428 62.593 61.300 -0.224 0.000 1.353 288 I CB -0.398 37.330 38.000 -0.454 0.000 1.054 288 I HN 0.309 nan 8.210 nan 0.000 0.407 289 S N 0.726 116.317 115.700 -0.181 0.000 2.402 289 S HA -0.131 4.338 4.470 -0.002 0.000 0.229 289 S C 1.730 176.279 174.600 -0.084 0.000 1.021 289 S CA 1.128 59.247 58.200 -0.135 0.000 0.974 289 S CB -0.513 62.621 63.200 -0.110 0.000 0.800 289 S HN 0.396 nan 8.310 nan 0.000 0.484 290 N N 2.188 120.851 118.700 -0.061 0.000 2.457 290 N HA 0.112 4.850 4.740 -0.002 0.000 0.180 290 N C 0.792 176.291 175.510 -0.019 0.000 1.050 290 N CA 0.588 53.619 53.050 -0.033 0.000 0.906 290 N CB -0.331 38.143 38.487 -0.022 0.000 0.968 290 N HN 0.560 nan 8.380 nan 0.000 0.445 291 N N -0.303 118.384 118.700 -0.023 0.000 2.197 291 N HA 0.020 4.759 4.740 -0.002 0.000 0.201 291 N C 1.469 176.988 175.510 0.016 0.000 1.148 291 N CA 0.015 53.066 53.050 0.002 0.000 0.883 291 N CB 0.956 39.448 38.487 0.009 0.000 1.012 291 N HN -0.051 nan 8.380 nan 0.000 0.507 292 V N 1.776 121.688 119.914 -0.003 0.000 2.427 292 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 292 V C 2.257 178.344 176.094 -0.012 0.000 1.051 292 V CA 1.875 64.193 62.300 0.029 0.000 1.048 292 V CB -0.113 31.723 31.823 0.022 0.000 0.666 292 V HN 0.242 nan 8.190 nan 0.000 0.456 293 E N -0.374 119.792 120.200 -0.057 0.000 2.110 293 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 293 E C 2.150 178.782 176.600 0.054 0.000 0.988 293 E CA 1.244 57.605 56.400 -0.066 0.000 0.804 293 E CB -0.277 29.421 29.700 -0.004 0.000 0.745 293 E HN 0.689 nan 8.360 nan 0.000 0.458 294 A N 0.074 122.931 122.820 0.062 0.000 1.969 294 A HA -0.164 4.154 4.320 -0.002 0.000 0.218 294 A C 2.354 179.996 177.584 0.095 0.000 1.169 294 A CA 1.198 53.285 52.037 0.083 0.000 0.635 294 A CB -0.651 18.385 19.000 0.060 0.000 0.810 294 A HN 0.483 nan 8.150 nan 0.000 0.445 295 C N -0.840 118.511 119.300 0.086 0.000 2.457 295 C HA 0.047 4.506 4.460 -0.002 0.000 0.278 295 C C 2.594 177.664 174.990 0.134 0.000 1.309 295 C CA 0.788 59.865 59.018 0.098 0.000 1.735 295 C CB -1.387 26.414 27.740 0.101 0.000 1.992 295 C HN 0.621 nan 8.230 nan 0.000 0.493 296 L N 0.318 121.627 121.223 0.143 0.000 2.072 296 L HA -0.076 4.263 4.340 -0.002 0.000 0.205 296 L C 2.365 179.500 176.870 0.442 0.000 1.079 296 L CA 1.448 56.437 54.840 0.248 0.000 0.752 296 L CB -0.507 41.549 42.059 -0.006 0.000 0.906 296 L HN 0.300 nan 8.230 nan 0.000 0.436 297 I N 0.058 120.835 120.570 0.344 0.000 2.286 297 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 297 I C 2.189 178.457 176.117 0.252 0.000 1.115 297 I CA 1.341 62.831 61.300 0.317 0.000 1.392 297 I CB -0.280 37.856 38.000 0.226 0.000 1.065 297 I HN 0.293 nan 8.210 nan 0.000 0.418 298 D N 0.476 120.990 120.400 0.189 0.000 2.117 298 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 298 D C 2.178 178.549 176.300 0.118 0.000 0.982 298 D CA 0.967 55.044 54.000 0.128 0.000 0.828 298 D CB 0.036 40.891 40.800 0.092 0.000 0.967 298 D HN 0.072 nan 8.370 nan 0.000 0.464 299 V N -0.634 119.360 119.914 0.133 0.000 2.515 299 V HA -0.115 4.004 4.120 -0.002 0.000 0.250 299 V C 1.827 177.902 176.094 -0.032 0.000 1.058 299 V CA 1.291 63.612 62.300 0.036 0.000 1.064 299 V CB -0.480 31.340 31.823 -0.004 0.000 0.675 299 V HN 0.176 nan 8.190 nan 0.000 0.461 300 F N 0.343 120.311 119.950 0.030 0.000 2.187 300 F HA -0.007 4.519 4.527 -0.002 0.000 0.295 300 F C 2.392 178.169 175.800 -0.038 0.000 1.091 300 F CA 1.955 59.941 58.000 -0.023 0.000 1.308 300 F CB -0.265 38.738 39.000 0.005 0.000 1.030 300 F HN 0.016 nan 8.300 nan 0.000 0.487 301 K N -0.057 120.453 120.400 0.183 0.000 2.148 301 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 301 K C 2.093 178.720 176.600 0.045 0.000 1.050 301 K CA 1.432 57.776 56.287 0.093 0.000 0.942 301 K CB -0.171 32.381 32.500 0.086 0.000 0.724 301 K HN 0.102 nan 8.250 nan 0.000 0.446 302 S N 0.402 116.123 115.700 0.034 0.000 2.442 302 S HA -0.098 4.371 4.470 -0.002 0.000 0.236 302 S C 1.477 176.071 174.600 -0.010 0.000 1.007 302 S CA 1.330 59.535 58.200 0.009 0.000 0.965 302 S CB 0.093 63.295 63.200 0.004 0.000 0.773 302 S HN 0.404 nan 8.310 nan 0.000 0.504 303 V N -2.424 117.472 119.914 -0.029 0.000 3.319 303 V HA 0.646 4.764 4.120 -0.002 0.000 0.317 303 V C 1.133 177.201 176.094 -0.043 0.000 1.411 303 V CA 0.125 62.398 62.300 -0.045 0.000 1.112 303 V CB -0.572 31.203 31.823 -0.080 0.000 1.031 303 V HN 0.388 nan 8.190 nan 0.000 0.448 304 G N 1.331 110.120 108.800 -0.019 0.000 2.155 304 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.257 304 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.257 304 G C -0.009 174.877 174.900 -0.023 0.000 0.983 304 G CA 0.621 45.713 45.100 -0.014 0.000 0.676 304 G HN 0.648 nan 8.290 nan 0.000 0.528 305 I N 1.555 122.111 120.570 -0.023 0.000 2.365 305 I HA 0.255 4.423 4.170 -0.002 0.000 0.291 305 I C 0.816 176.962 176.117 0.049 0.000 1.004 305 I CA -0.537 60.747 61.300 -0.026 0.000 1.311 305 I CB 1.333 39.257 38.000 -0.126 0.000 1.401 305 I HN -0.027 nan 8.210 nan 0.000 0.491 306 T N 7.560 122.088 114.554 -0.043 0.000 2.799 306 T HA 0.154 4.502 4.350 -0.002 0.000 0.296 306 T C -2.193 172.361 174.700 -0.243 0.000 0.947 306 T CA -0.750 61.289 62.100 -0.101 0.000 1.141 306 T CB 0.131 68.935 68.868 -0.107 0.000 0.891 306 T HN 0.327 nan 8.240 nan 0.000 0.533 307 P HA 0.155 nan 4.420 nan 0.000 0.266 307 P C -2.156 174.711 177.300 -0.720 0.000 1.195 307 P CA -1.111 61.511 63.100 -0.798 0.000 0.768 307 P CB -0.193 31.200 31.700 -0.512 0.000 0.838 308 P HA 0.063 nan 4.420 nan 0.000 0.271 308 P C 0.236 177.113 177.300 -0.705 0.000 1.218 308 P CA 0.115 62.852 63.100 -0.604 0.000 0.780 308 P CB 1.098 32.522 31.700 -0.459 0.000 0.901 309 E N 0.067 120.005 120.200 -0.436 0.000 2.208 309 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 309 E C 0.256 176.628 176.600 -0.379 0.000 0.988 309 E CA 0.876 57.055 56.400 -0.368 0.000 0.828 309 E CB 0.129 29.703 29.700 -0.210 0.000 0.763 309 E HN 0.465 nan 8.360 nan 0.000 0.478 310 D N -1.288 118.912 120.400 -0.333 0.000 2.481 310 D HA 0.070 4.708 4.640 -0.002 0.000 0.246 310 D C -0.463 175.759 176.300 -0.129 0.000 1.109 310 D CA -0.651 53.238 54.000 -0.185 0.000 0.845 310 D CB 0.538 41.303 40.800 -0.058 0.000 1.160 310 D HN -0.014 nan 8.370 nan 0.000 0.534 311 W N 2.394 123.760 121.300 0.111 0.000 2.611 311 W HA 0.028 4.688 4.660 -0.002 0.000 0.251 311 W C 1.735 178.497 176.519 0.406 0.000 1.265 311 W CA -0.321 57.192 57.345 0.279 0.000 1.295 311 W CB 0.117 29.735 29.460 0.264 0.000 1.129 311 W HN 0.372 nan 8.180 nan 0.000 0.630 312 N N 0.037 118.979 118.700 0.403 0.000 2.512 312 N HA -0.107 4.631 4.740 -0.002 0.000 0.183 312 N C 1.694 177.394 175.510 0.317 0.000 1.073 312 N CA 1.463 54.723 53.050 0.351 0.000 0.911 312 N CB -0.242 38.359 38.487 0.191 0.000 0.964 312 N HN 0.178 nan 8.380 nan 0.000 0.447 313 S N -0.164 115.691 115.700 0.258 0.000 2.522 313 S HA 0.103 4.572 4.470 -0.002 0.000 0.227 313 S C 0.914 175.652 174.600 0.229 0.000 0.986 313 S CA 0.030 58.348 58.200 0.197 0.000 0.929 313 S CB 0.001 63.268 63.200 0.112 0.000 0.769 313 S HN 0.099 nan 8.310 nan 0.000 0.529 314 L N 1.364 122.740 121.223 0.255 0.000 2.334 314 L HA 0.633 4.972 4.340 -0.002 0.000 0.270 314 L C -0.109 176.720 176.870 -0.069 0.000 1.018 314 L CA -1.545 53.305 54.840 0.017 0.000 0.811 314 L CB 1.062 42.972 42.059 -0.247 0.000 1.271 314 L HN 0.305 nan 8.230 nan 0.000 0.443 315 F N -1.285 118.567 119.950 -0.163 0.000 2.377 315 F HA 0.664 5.189 4.527 -0.002 0.000 0.328 315 F C -1.104 174.482 175.800 -0.356 0.000 1.094 315 F CA -1.053 56.906 58.000 -0.068 0.000 1.093 315 F CB 0.588 39.635 39.000 0.079 0.000 1.214 315 F HN 0.207 nan 8.300 nan 0.000 0.518 316 W N 2.854 124.413 121.300 0.431 0.000 2.883 316 W HA 0.656 5.314 4.660 -0.003 0.000 0.335 316 W C -1.517 175.113 176.519 0.185 0.000 1.083 316 W CA -0.649 56.871 57.345 0.291 0.000 1.233 316 W CB 1.932 31.658 29.460 0.443 0.000 1.412 316 W HN 0.284 nan 8.180 nan 0.000 0.490 317 I N 5.178 125.911 120.570 0.272 0.000 2.833 317 I HA 0.199 4.368 4.170 -0.002 0.000 0.286 317 I C -2.219 173.900 176.117 0.003 0.000 1.287 317 I CA -1.823 59.533 61.300 0.093 0.000 1.046 317 I CB 0.420 38.431 38.000 0.019 0.000 1.612 317 I HN -0.067 nan 8.210 nan 0.000 0.585 318 P HA 0.144 nan 4.420 nan 0.000 0.288 318 P C -0.517 176.707 177.300 -0.126 0.000 1.267 318 P CA -0.344 62.661 63.100 -0.158 0.000 0.815 318 P CB 0.863 32.334 31.700 -0.381 0.000 0.989 319 H N 5.458 124.399 119.070 -0.215 0.000 2.975 319 H HA 0.116 4.670 4.556 -0.002 0.000 0.303 319 H C -1.655 173.731 175.328 0.096 0.000 1.023 319 H CA -1.449 54.551 56.048 -0.081 0.000 1.473 319 H CB 0.082 29.764 29.762 -0.134 0.000 1.498 319 H HN 0.204 nan 8.280 nan 0.000 0.549 320 P HA 0.100 nan 4.420 nan 0.000 0.225 320 P C 0.855 177.897 177.300 -0.430 0.000 1.813 320 P CA 0.066 62.955 63.100 -0.351 0.000 1.013 320 P CB 0.105 31.670 31.700 -0.225 0.000 1.961 321 G N 1.204 109.837 108.800 -0.280 0.000 2.432 321 G HA2 0.103 4.062 3.960 -0.002 0.000 0.219 321 G HA3 0.103 4.062 3.960 -0.002 0.000 0.219 321 G C 0.697 175.579 174.900 -0.031 0.000 1.135 321 G CA 0.596 45.699 45.100 0.006 0.000 0.767 321 G HN 0.653 nan 8.290 nan 0.000 0.550 322 G N -2.287 106.481 108.800 -0.054 0.000 2.489 322 G HA2 0.385 4.344 3.960 -0.002 0.000 0.291 322 G HA3 0.385 4.344 3.960 -0.002 0.000 0.291 322 G C 0.256 175.129 174.900 -0.045 0.000 1.487 322 G CA -0.066 44.993 45.100 -0.068 0.000 0.795 322 G HN 0.034 nan 8.290 nan 0.000 0.513 323 R N 0.167 120.640 120.500 -0.044 0.000 2.105 323 R HA -0.084 4.255 4.340 -0.002 0.000 0.239 323 R C 2.573 178.872 176.300 -0.002 0.000 1.135 323 R CA 2.261 58.353 56.100 -0.014 0.000 0.967 323 R CB -0.357 29.933 30.300 -0.016 0.000 0.861 323 R HN 0.614 nan 8.270 nan 0.000 0.442 324 A N 0.759 123.570 122.820 -0.015 0.000 2.015 324 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 324 A C 2.120 179.693 177.584 -0.018 0.000 1.163 324 A CA 0.919 52.948 52.037 -0.013 0.000 0.646 324 A CB -0.301 18.691 19.000 -0.015 0.000 0.806 324 A HN 0.322 nan 8.150 nan 0.000 0.448 325 I N -0.419 120.136 120.570 -0.025 0.000 2.202 325 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 325 I C 2.321 178.430 176.117 -0.013 0.000 1.091 325 I CA 1.009 62.271 61.300 -0.064 0.000 1.368 325 I CB -0.305 37.650 38.000 -0.075 0.000 1.058 325 I HN 0.286 nan 8.210 nan 0.000 0.410 326 L N 0.232 121.486 121.223 0.050 0.000 2.046 326 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 326 L C 2.182 179.186 176.870 0.225 0.000 1.077 326 L CA 1.269 56.219 54.840 0.184 0.000 0.747 326 L CB -0.753 41.399 42.059 0.155 0.000 0.896 326 L HN 0.253 nan 8.230 nan 0.000 0.432 327 D N -0.110 120.344 120.400 0.091 0.000 2.097 327 D HA -0.199 4.439 4.640 -0.002 0.000 0.195 327 D C 2.318 178.611 176.300 -0.011 0.000 0.989 327 D CA 1.235 55.253 54.000 0.029 0.000 0.827 327 D CB -0.165 40.639 40.800 0.006 0.000 0.966 327 D HN 0.364 nan 8.370 nan 0.000 0.456 328 Q N -0.052 119.738 119.800 -0.017 0.000 2.172 328 Q HA -0.037 4.302 4.340 -0.002 0.000 0.200 328 Q C 2.272 178.233 176.000 -0.065 0.000 0.964 328 Q CA 0.501 56.277 55.803 -0.046 0.000 0.855 328 Q CB 0.269 28.976 28.738 -0.052 0.000 0.918 328 Q HN 0.149 nan 8.270 nan 0.000 0.444 329 V N 0.966 120.860 119.914 -0.033 0.000 2.453 329 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 329 V C 2.140 178.151 176.094 -0.137 0.000 1.048 329 V CA 1.827 64.103 62.300 -0.040 0.000 1.049 329 V CB -0.407 31.469 31.823 0.088 0.000 0.672 329 V HN 0.392 nan 8.190 nan 0.000 0.457 330 E N 0.485 120.579 120.200 -0.176 0.000 2.051 330 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 330 E C 2.229 178.647 176.600 -0.304 0.000 0.991 330 E CA 1.489 57.590 56.400 -0.498 0.000 0.799 330 E CB -0.207 29.200 29.700 -0.489 0.000 0.748 330 E HN 0.553 nan 8.360 nan 0.000 0.449 331 A N 1.004 123.719 122.820 -0.175 0.000 1.898 331 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 331 A C 2.113 179.638 177.584 -0.097 0.000 1.181 331 A CA 1.825 53.792 52.037 -0.116 0.000 0.620 331 A CB -0.412 18.542 19.000 -0.077 0.000 0.819 331 A HN 0.118 nan 8.150 nan 0.000 0.442 332 K N 0.013 120.351 120.400 -0.104 0.000 2.097 332 K HA 0.051 4.370 4.320 -0.002 0.000 0.205 332 K C 1.407 177.963 176.600 -0.074 0.000 1.050 332 K CA 1.252 57.492 56.287 -0.079 0.000 0.938 332 K CB -0.425 32.022 32.500 -0.089 0.000 0.718 332 K HN 0.460 nan 8.250 nan 0.000 0.442 333 L N 0.594 121.721 121.223 -0.161 0.000 2.591 333 L HA 0.142 4.481 4.340 -0.002 0.000 0.228 333 L C -0.026 176.860 176.870 0.027 0.000 1.133 333 L CA 0.057 54.812 54.840 -0.142 0.000 0.880 333 L CB -0.269 41.495 42.059 -0.492 0.000 1.033 333 L HN 0.167 nan 8.230 nan 0.000 0.450 334 K N 0.739 121.116 120.400 -0.038 0.000 3.077 334 K HA -0.182 4.137 4.320 -0.002 0.000 0.264 334 K C -0.303 176.267 176.600 -0.051 0.000 1.008 334 K CA 0.390 56.662 56.287 -0.025 0.000 0.740 334 K CB -1.775 30.746 32.500 0.035 0.000 1.273 334 K HN 0.315 nan 8.250 nan 0.000 0.477 335 L N 0.911 122.032 121.223 -0.169 0.000 2.395 335 L HA 0.264 4.603 4.340 -0.002 0.000 0.269 335 L C 1.120 177.882 176.870 -0.180 0.000 1.133 335 L CA -0.608 54.105 54.840 -0.212 0.000 0.812 335 L CB 0.677 42.430 42.059 -0.510 0.000 1.125 335 L HN 0.122 nan 8.230 nan 0.000 0.452 336 R N 2.938 123.379 120.500 -0.099 0.000 2.582 336 R HA 0.127 4.465 4.340 -0.002 0.000 0.271 336 R C -1.340 174.907 176.300 -0.089 0.000 1.078 336 R CA -1.422 54.640 56.100 -0.062 0.000 1.127 336 R CB 0.435 30.732 30.300 -0.004 0.000 1.038 336 R HN 0.439 nan 8.270 nan 0.000 0.500 337 P HA -0.252 nan 4.420 nan 0.000 0.217 337 P C 0.708 178.012 177.300 0.007 0.000 1.148 337 P CA 1.498 64.571 63.100 -0.045 0.000 0.828 337 P CB 0.140 31.824 31.700 -0.027 0.000 0.783 338 E N 0.337 120.556 120.200 0.032 0.000 2.418 338 E HA -0.132 4.217 4.350 -0.002 0.000 0.197 338 E C 1.425 178.111 176.600 0.144 0.000 1.026 338 E CA 0.721 57.169 56.400 0.080 0.000 0.862 338 E CB -0.424 29.320 29.700 0.073 0.000 0.799 338 E HN 0.144 nan 8.360 nan 0.000 0.518 339 K N 0.596 121.074 120.400 0.130 0.000 2.097 339 K HA -0.020 4.299 4.320 -0.002 0.000 0.206 339 K C 1.538 178.429 176.600 0.484 0.000 1.049 339 K CA 0.848 57.291 56.287 0.259 0.000 0.933 339 K CB -0.358 32.218 32.500 0.126 0.000 0.717 339 K HN 0.328 nan 8.250 nan 0.000 0.442 340 F N 0.619 120.637 119.950 0.113 0.000 2.639 340 F HA 0.170 4.696 4.527 -0.002 0.000 0.300 340 F C 2.082 177.943 175.800 0.101 0.000 1.109 340 F CA -0.624 57.442 58.000 0.110 0.000 1.335 340 F CB 0.263 39.290 39.000 0.045 0.000 1.014 340 F HN -0.001 nan 8.300 nan 0.000 0.537 341 R N 1.258 121.923 120.500 0.275 0.000 2.096 341 R HA -0.231 4.108 4.340 -0.002 0.000 0.240 341 R C 2.318 178.713 176.300 0.157 0.000 1.139 341 R CA 1.789 57.993 56.100 0.174 0.000 0.952 341 R CB -0.327 30.057 30.300 0.139 0.000 0.854 341 R HN 0.322 nan 8.270 nan 0.000 0.436 342 A N 0.521 123.445 122.820 0.173 0.000 1.902 342 A HA -0.111 4.207 4.320 -0.002 0.000 0.217 342 A C 2.343 180.004 177.584 0.128 0.000 1.181 342 A CA 1.806 53.932 52.037 0.149 0.000 0.623 342 A CB -0.684 18.407 19.000 0.152 0.000 0.818 342 A HN 0.567 nan 8.150 nan 0.000 0.443 343 A N -0.406 122.475 122.820 0.101 0.000 1.930 343 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 343 A C 2.241 179.858 177.584 0.055 0.000 1.175 343 A CA 1.333 53.387 52.037 0.029 0.000 0.627 343 A CB -0.393 18.536 19.000 -0.119 0.000 0.815 343 A HN 0.537 nan 8.150 nan 0.000 0.443 344 R N -0.502 120.057 120.500 0.099 0.000 2.115 344 R HA -0.068 4.270 4.340 -0.002 0.000 0.226 344 R C 2.373 178.751 176.300 0.130 0.000 1.100 344 R CA 1.654 57.818 56.100 0.107 0.000 0.980 344 R CB -0.556 29.811 30.300 0.112 0.000 0.875 344 R HN 0.760 nan 8.270 nan 0.000 0.445 345 T N -1.526 113.104 114.554 0.127 0.000 2.857 345 T HA -0.029 4.319 4.350 -0.002 0.000 0.266 345 T C 2.053 176.857 174.700 0.174 0.000 1.048 345 T CA 0.864 63.051 62.100 0.146 0.000 1.139 345 T CB -0.372 68.572 68.868 0.125 0.000 0.874 345 T HN -0.063 nan 8.240 nan 0.000 0.455 346 V N 1.367 121.388 119.914 0.179 0.000 2.379 346 V HA 0.001 4.120 4.120 -0.002 0.000 0.245 346 V C 2.546 178.712 176.094 0.120 0.000 1.044 346 V CA 1.334 63.775 62.300 0.235 0.000 1.036 346 V CB -0.716 31.240 31.823 0.222 0.000 0.664 346 V HN 0.386 nan 8.190 nan 0.000 0.453 347 L N -0.346 120.917 121.223 0.067 0.000 2.083 347 L HA -0.169 4.169 4.340 -0.002 0.000 0.209 347 L C 2.130 178.993 176.870 -0.012 0.000 1.083 347 L CA 2.065 56.905 54.840 0.000 0.000 0.752 347 L CB -0.696 41.364 42.059 0.001 0.000 0.899 347 L HN 0.535 nan 8.230 nan 0.000 0.433 348 W N 0.423 121.661 121.300 -0.103 0.000 2.378 348 W HA -0.188 4.471 4.660 -0.001 0.000 0.313 348 W C 1.758 178.151 176.519 -0.210 0.000 1.197 348 W CA 1.695 58.959 57.345 -0.134 0.000 1.304 348 W CB -0.123 29.276 29.460 -0.100 0.000 1.148 348 W HN 0.259 nan 8.180 nan 0.000 0.494 349 D N -1.282 119.000 120.400 -0.196 0.000 2.224 349 D HA -0.108 4.531 4.640 -0.002 0.000 0.205 349 D C 1.142 176.953 176.300 -0.815 0.000 0.965 349 D CA 1.511 55.173 54.000 -0.564 0.000 0.852 349 D CB -0.492 39.857 40.800 -0.752 0.000 0.947 349 D HN 0.330 nan 8.370 nan 0.000 0.494 350 Y N -0.935 119.261 120.300 -0.174 0.000 2.448 350 Y HA 0.365 4.913 4.550 -0.002 0.000 0.257 350 Y C 1.515 177.229 175.900 -0.310 0.000 1.089 350 Y CA -0.060 57.893 58.100 -0.246 0.000 1.245 350 Y CB 1.027 39.249 38.460 -0.395 0.000 1.282 350 Y HN -0.010 nan 8.280 nan 0.000 0.529 351 G N 1.784 110.481 108.800 -0.172 0.000 2.642 351 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.231 351 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.231 351 G C -0.729 174.085 174.900 -0.143 0.000 1.338 351 G CA -0.307 44.671 45.100 -0.203 0.000 0.883 351 G HN 0.265 nan 8.290 nan 0.000 0.570 352 N N 0.701 119.326 118.700 -0.124 0.000 2.469 352 N HA 0.449 5.188 4.740 -0.002 0.000 0.239 352 N C 1.013 176.572 175.510 0.082 0.000 1.053 352 N CA -0.288 52.752 53.050 -0.018 0.000 0.937 352 N CB 0.216 38.697 38.487 -0.009 0.000 1.163 352 N HN 0.477 nan 8.380 nan 0.000 0.509 353 M N 3.382 122.991 119.600 0.014 0.000 2.631 353 M HA 0.060 4.538 4.480 -0.002 0.000 0.241 353 M C 0.598 176.911 176.300 0.021 0.000 1.255 353 M CA -0.331 54.951 55.300 -0.029 0.000 0.983 353 M CB 0.006 32.508 32.600 -0.164 0.000 1.580 353 M HN 0.276 nan 8.290 nan 0.000 0.464 354 V N -1.505 118.486 119.914 0.127 0.000 0.689 354 V HA -0.474 3.644 4.120 -0.002 0.000 0.092 354 V C 1.599 177.676 176.094 -0.029 0.000 0.794 354 V CA 1.988 64.313 62.300 0.042 0.000 3.101 354 V CB -2.046 29.695 31.823 -0.137 0.000 0.198 354 V HN 0.699 nan 8.190 nan 0.000 0.106 355 S N 1.295 116.915 115.700 -0.133 0.000 2.442 355 S HA 0.036 4.505 4.470 -0.002 0.000 0.236 355 S C 1.617 176.160 174.600 -0.095 0.000 1.007 355 S CA 2.216 60.318 58.200 -0.163 0.000 0.965 355 S CB -0.449 62.629 63.200 -0.204 0.000 0.773 355 S HN 1.880 nan 8.310 nan 0.000 0.504 356 A N 1.201 123.993 122.820 -0.046 0.000 2.119 356 A HA 0.217 4.536 4.320 -0.002 0.000 0.216 356 A C 2.317 179.971 177.584 0.116 0.000 1.152 356 A CA 0.993 53.041 52.037 0.019 0.000 0.708 356 A CB -0.805 18.220 19.000 0.041 0.000 0.805 356 A HN 0.508 nan 8.150 nan 0.000 0.460 357 S N 0.008 115.759 115.700 0.085 0.000 2.359 357 S HA -0.181 4.288 4.470 -0.002 0.000 0.224 357 S C 2.072 176.739 174.600 0.111 0.000 1.035 357 S CA 1.793 60.045 58.200 0.086 0.000 1.018 357 S CB -0.692 62.566 63.200 0.097 0.000 0.876 357 S HN 0.861 nan 8.310 nan 0.000 0.448 358 V N 0.604 120.574 119.914 0.094 0.000 2.490 358 V HA 0.005 4.124 4.120 -0.002 0.000 0.250 358 V C 2.232 178.320 176.094 -0.010 0.000 1.061 358 V CA 1.875 64.191 62.300 0.027 0.000 1.064 358 V CB -1.654 30.158 31.823 -0.019 0.000 0.670 358 V HN 0.427 nan 8.190 nan 0.000 0.461 359 G N -1.362 107.432 108.800 -0.010 0.000 2.408 359 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 359 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 359 G C 1.419 176.280 174.900 -0.064 0.000 1.150 359 G CA 0.973 46.029 45.100 -0.072 0.000 0.776 359 G HN 0.565 nan 8.290 nan 0.000 0.542 360 Y N 0.577 120.807 120.300 -0.116 0.000 2.242 360 Y HA 0.000 4.549 4.550 -0.002 0.000 0.291 360 Y C 2.717 178.589 175.900 -0.046 0.000 1.137 360 Y CA 1.020 59.049 58.100 -0.118 0.000 1.181 360 Y CB -0.014 38.345 38.460 -0.168 0.000 0.989 360 Y HN 0.131 nan 8.280 nan 0.000 0.527 361 I N -1.237 119.414 120.570 0.135 0.000 2.252 361 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 361 I C 2.150 178.284 176.117 0.030 0.000 1.102 361 I CA 0.825 62.178 61.300 0.088 0.000 1.385 361 I CB -0.343 37.690 38.000 0.055 0.000 1.064 361 I HN 0.178 nan 8.210 nan 0.000 0.414 362 L N 0.922 122.117 121.223 -0.048 0.000 2.083 362 L HA -0.236 4.103 4.340 -0.002 0.000 0.209 362 L C 1.979 178.814 176.870 -0.058 0.000 1.083 362 L CA 1.944 56.693 54.840 -0.151 0.000 0.752 362 L CB -0.629 41.261 42.059 -0.282 0.000 0.899 362 L HN 0.197 nan 8.230 nan 0.000 0.433 363 D N -0.897 119.476 120.400 -0.044 0.000 2.097 363 D HA -0.238 4.401 4.640 -0.002 0.000 0.197 363 D C 2.093 178.414 176.300 0.035 0.000 0.984 363 D CA 1.183 55.166 54.000 -0.028 0.000 0.826 363 D CB 0.093 40.819 40.800 -0.123 0.000 0.973 363 D HN 0.403 nan 8.370 nan 0.000 0.460 364 E N -0.053 120.186 120.200 0.065 0.000 2.110 364 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 364 E C 2.191 178.852 176.600 0.103 0.000 0.988 364 E CA 1.072 57.535 56.400 0.106 0.000 0.804 364 E CB -0.470 29.320 29.700 0.152 0.000 0.745 364 E HN 0.414 nan 8.360 nan 0.000 0.458 365 M N 0.265 119.925 119.600 0.100 0.000 2.067 365 M HA -0.196 4.283 4.480 -0.002 0.000 0.260 365 M C 2.165 178.547 176.300 0.136 0.000 1.069 365 M CA 2.317 57.684 55.300 0.112 0.000 1.117 365 M CB -0.152 32.506 32.600 0.097 0.000 1.334 365 M HN 0.128 nan 8.290 nan 0.000 0.407 366 R N -0.224 120.395 120.500 0.198 0.000 2.115 366 R HA -0.045 4.293 4.340 -0.002 0.000 0.230 366 R C 1.898 178.302 176.300 0.173 0.000 1.111 366 R CA 1.497 57.751 56.100 0.257 0.000 0.976 366 R CB -0.843 29.657 30.300 0.334 0.000 0.870 366 R HN 0.373 nan 8.270 nan 0.000 0.445 367 R N 0.499 121.069 120.500 0.117 0.000 2.073 367 R HA 0.085 4.424 4.340 -0.002 0.000 0.229 367 R C 1.906 178.244 176.300 0.062 0.000 1.120 367 R CA 1.189 57.338 56.100 0.082 0.000 0.967 367 R CB -0.097 30.243 30.300 0.067 0.000 0.862 367 R HN 0.103 nan 8.270 nan 0.000 0.436 368 K N 0.179 120.618 120.400 0.066 0.000 2.155 368 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 368 K C 2.065 178.680 176.600 0.025 0.000 1.052 368 K CA 1.043 57.359 56.287 0.049 0.000 0.948 368 K CB 0.014 32.552 32.500 0.063 0.000 0.728 368 K HN 0.040 nan 8.250 nan 0.000 0.448 369 S N 1.055 116.767 115.700 0.019 0.000 2.383 369 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 369 S C 2.069 176.619 174.600 -0.083 0.000 1.026 369 S CA 1.125 59.303 58.200 -0.037 0.000 0.981 369 S CB -0.060 63.102 63.200 -0.064 0.000 0.818 369 S HN 0.406 nan 8.310 nan 0.000 0.472 370 A N 1.390 124.175 122.820 -0.059 0.000 1.929 370 A HA 0.278 4.597 4.320 -0.002 0.000 0.216 370 A C 2.293 179.851 177.584 -0.044 0.000 1.176 370 A CA 1.400 53.390 52.037 -0.077 0.000 0.628 370 A CB -0.860 18.136 19.000 -0.008 0.000 0.816 370 A HN 0.490 nan 8.150 nan 0.000 0.444 371 A N -0.263 122.549 122.820 -0.014 0.000 1.968 371 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 371 A C 2.005 179.582 177.584 -0.012 0.000 1.169 371 A CA 1.549 53.583 52.037 -0.005 0.000 0.638 371 A CB -0.272 18.735 19.000 0.012 0.000 0.812 371 A HN 0.492 nan 8.150 nan 0.000 0.446 372 K N -1.401 118.988 120.400 -0.017 0.000 2.426 372 K HA 0.208 4.527 4.320 -0.002 0.000 0.193 372 K C 0.881 177.460 176.600 -0.034 0.000 1.028 372 K CA 0.441 56.717 56.287 -0.018 0.000 1.047 372 K CB 0.030 32.525 32.500 -0.009 0.000 0.821 372 K HN 0.609 nan 8.250 nan 0.000 0.513 373 G N 2.194 110.961 108.800 -0.055 0.000 2.225 373 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.264 373 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.264 373 G C 0.016 174.865 174.900 -0.086 0.000 1.060 373 G CA -0.088 44.968 45.100 -0.073 0.000 0.833 373 G HN 0.126 nan 8.290 nan 0.000 0.498 374 L N -0.883 120.279 121.223 -0.101 0.000 2.476 374 L HA 0.286 4.625 4.340 -0.002 0.000 0.255 374 L C 1.923 178.703 176.870 -0.149 0.000 1.218 374 L CA -0.252 54.527 54.840 -0.102 0.000 0.819 374 L CB 0.255 42.263 42.059 -0.086 0.000 1.119 374 L HN 0.267 nan 8.230 nan 0.000 0.485 375 E N -0.475 119.652 120.200 -0.122 0.000 2.204 375 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 375 E C 0.263 176.740 176.600 -0.205 0.000 0.989 375 E CA 1.294 57.614 56.400 -0.134 0.000 0.824 375 E CB 0.131 29.785 29.700 -0.076 0.000 0.756 375 E HN 0.792 nan 8.360 nan 0.000 0.477 376 T N -4.050 110.358 114.554 -0.243 0.000 2.838 376 T HA 0.237 4.586 4.350 -0.002 0.000 0.292 376 T C 0.205 174.653 174.700 -0.420 0.000 1.113 376 T CA -0.807 61.092 62.100 -0.335 0.000 1.008 376 T CB 0.454 69.169 68.868 -0.255 0.000 1.259 376 T HN -0.064 nan 8.240 nan 0.000 0.520 377 Y N 0.397 120.439 120.300 -0.429 0.000 2.509 377 Y HA 0.264 4.813 4.550 -0.002 0.000 0.293 377 Y C 2.258 177.908 175.900 -0.417 0.000 1.133 377 Y CA 0.737 58.556 58.100 -0.469 0.000 1.283 377 Y CB 0.047 38.025 38.460 -0.804 0.000 1.001 377 Y HN 0.857 nan 8.280 nan 0.000 0.555 378 G N 0.251 108.762 108.800 -0.481 0.000 3.939 378 G HA2 0.255 4.214 3.960 -0.002 0.000 0.268 378 G HA3 0.255 4.214 3.960 -0.002 0.000 0.268 378 G C -0.120 174.529 174.900 -0.417 0.000 1.172 378 G CA -0.270 44.274 45.100 -0.928 0.000 1.614 378 G HN 0.452 nan 8.290 nan 0.000 0.639 379 E N -0.877 119.228 120.200 -0.158 0.000 2.722 379 E HA -0.279 4.070 4.350 -0.002 0.000 0.265 379 E C 1.565 178.168 176.600 0.004 0.000 1.081 379 E CA 0.633 57.026 56.400 -0.012 0.000 0.781 379 E CB -1.302 28.459 29.700 0.101 0.000 1.372 379 E HN 1.279 nan 8.360 nan 0.000 0.423 380 G N -0.826 107.938 108.800 -0.061 0.000 2.179 380 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.260 380 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.260 380 G C 0.248 175.161 174.900 0.022 0.000 0.977 380 G CA 0.547 45.625 45.100 -0.037 0.000 0.641 380 G HN 0.256 nan 8.290 nan 0.000 0.533 381 L N 0.083 121.359 121.223 0.089 0.000 2.344 381 L HA 0.539 4.878 4.340 -0.002 0.000 0.272 381 L C 1.502 178.507 176.870 0.225 0.000 1.035 381 L CA -1.189 53.775 54.840 0.208 0.000 0.807 381 L CB 1.023 43.288 42.059 0.342 0.000 1.237 381 L HN -0.082 nan 8.230 nan 0.000 0.442 382 E N 1.220 121.548 120.200 0.214 0.000 2.028 382 E HA -0.059 4.290 4.350 -0.002 0.000 0.190 382 E C -0.513 176.081 176.600 -0.010 0.000 0.984 382 E CA 1.334 57.776 56.400 0.070 0.000 0.800 382 E CB 0.110 29.925 29.700 0.192 0.000 0.758 382 E HN 0.448 nan 8.360 nan 0.000 0.448 383 W N -0.227 121.212 121.300 0.231 0.000 2.627 383 W HA 0.585 5.244 4.660 -0.002 0.000 0.339 383 W C 0.372 176.533 176.519 -0.596 0.000 1.058 383 W CA -0.456 56.895 57.345 0.009 0.000 1.223 383 W CB 1.835 31.359 29.460 0.106 0.000 1.389 383 W HN -0.040 nan 8.180 nan 0.000 0.541 384 G N -0.067 108.225 108.800 -0.847 0.000 2.608 384 G HA2 0.657 4.616 3.960 -0.002 0.000 0.291 384 G HA3 0.657 4.616 3.960 -0.002 0.000 0.291 384 G C -2.281 172.139 174.900 -0.800 0.000 1.425 384 G CA -0.834 43.340 45.100 -1.544 0.000 0.787 384 G HN 0.336 nan 8.290 nan 0.000 0.484 385 V N 0.237 119.723 119.914 -0.713 0.000 2.709 385 V HA 0.615 4.733 4.120 -0.002 0.000 0.308 385 V C -0.497 175.527 176.094 -0.116 0.000 1.062 385 V CA -0.722 61.391 62.300 -0.311 0.000 0.901 385 V CB 1.710 33.422 31.823 -0.186 0.000 1.003 385 V HN 0.803 nan 8.190 nan 0.000 0.425 386 L N 5.408 126.586 121.223 -0.075 0.000 2.282 386 L HA 0.702 5.041 4.340 -0.002 0.000 0.288 386 L C -1.247 175.577 176.870 -0.077 0.000 1.033 386 L CA -0.297 54.508 54.840 -0.060 0.000 0.807 386 L CB 1.062 43.067 42.059 -0.090 0.000 1.209 386 L HN 0.595 nan 8.230 nan 0.000 0.423 387 L N 5.148 126.289 121.223 -0.137 0.000 2.356 387 L HA 0.682 5.020 4.340 -0.002 0.000 0.277 387 L C 0.198 176.707 176.870 -0.602 0.000 0.996 387 L CA -0.503 54.136 54.840 -0.334 0.000 0.822 387 L CB 1.887 43.739 42.059 -0.344 0.000 1.256 387 L HN 0.695 nan 8.230 nan 0.000 0.413 388 G N 2.178 110.672 108.800 -0.509 0.000 2.415 388 G HA2 0.733 4.692 3.960 -0.002 0.000 0.327 388 G HA3 0.733 4.692 3.960 -0.002 0.000 0.327 388 G C -1.360 173.322 174.900 -0.363 0.000 1.182 388 G CA -0.216 44.646 45.100 -0.397 0.000 0.924 388 G HN 0.250 nan 8.290 nan 0.000 0.470 389 F N 0.875 120.912 119.950 0.146 0.000 2.547 389 F HA 0.825 5.350 4.527 -0.003 0.000 0.316 389 F C 0.617 176.552 175.800 0.226 0.000 1.121 389 F CA -0.759 57.347 58.000 0.177 0.000 0.911 389 F CB 2.451 41.564 39.000 0.189 0.000 1.179 389 F HN 0.843 nan 8.300 nan 0.000 0.443 390 G N 1.448 110.532 108.800 0.473 0.000 2.570 390 G HA2 0.543 4.502 3.960 -0.002 0.000 0.310 390 G HA3 0.543 4.502 3.960 -0.002 0.000 0.310 390 G C -3.366 171.780 174.900 0.410 0.000 1.266 390 G CA -1.355 44.036 45.100 0.486 0.000 0.825 390 G HN 0.216 nan 8.290 nan 0.000 0.483 391 P HA 0.303 nan 4.420 nan 0.000 0.260 391 P C 0.736 178.169 177.300 0.222 0.000 1.172 391 P CA 1.968 65.255 63.100 0.312 0.000 0.760 391 P CB 0.975 32.865 31.700 0.317 0.000 0.773 392 G N 3.426 112.306 108.800 0.133 0.000 4.278 392 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.160 392 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.160 392 G C -0.431 174.492 174.900 0.039 0.000 2.002 392 G CA -0.444 44.690 45.100 0.056 0.000 1.013 392 G HN 0.403 nan 8.290 nan 0.000 0.315 393 I N 3.155 123.749 120.570 0.039 0.000 2.496 393 I HA 0.412 4.581 4.170 -0.002 0.000 0.285 393 I C 0.116 176.231 176.117 -0.003 0.000 1.080 393 I CA 0.500 61.831 61.300 0.051 0.000 1.404 393 I CB 0.586 38.624 38.000 0.063 0.000 1.403 393 I HN 0.130 nan 8.210 nan 0.000 0.539 394 T N 6.152 120.671 114.554 -0.058 0.000 2.797 394 T HA 0.571 4.919 4.350 -0.002 0.000 0.279 394 T C -0.112 174.525 174.700 -0.104 0.000 0.991 394 T CA -0.478 61.480 62.100 -0.236 0.000 0.979 394 T CB 2.044 70.448 68.868 -0.774 0.000 0.943 394 T HN 0.254 nan 8.240 nan 0.000 0.444 395 V N 3.392 123.279 119.914 -0.045 0.000 2.487 395 V HA 0.416 4.535 4.120 -0.002 0.000 0.298 395 V C -0.267 175.825 176.094 -0.003 0.000 1.028 395 V CA -0.872 61.478 62.300 0.084 0.000 0.860 395 V CB 1.867 33.797 31.823 0.177 0.000 0.991 395 V HN 0.783 nan 8.190 nan 0.000 0.427 396 E N 2.657 122.852 120.200 -0.008 0.000 2.113 396 E HA 0.411 4.760 4.350 -0.002 0.000 0.273 396 E C -0.711 175.872 176.600 -0.027 0.000 0.924 396 E CA -0.314 56.081 56.400 -0.008 0.000 0.764 396 E CB 1.991 31.708 29.700 0.028 0.000 1.104 396 E HN 0.628 nan 8.360 nan 0.000 0.406 397 T N 4.040 118.593 114.554 -0.002 0.000 2.788 397 T HA 0.410 4.758 4.350 -0.002 0.000 0.296 397 T C 0.186 174.878 174.700 -0.014 0.000 1.009 397 T CA -0.587 61.516 62.100 0.004 0.000 0.949 397 T CB 0.431 69.324 68.868 0.043 0.000 0.946 397 T HN 0.209 nan 8.240 nan 0.000 0.453 398 I N 4.447 124.998 120.570 -0.033 0.000 2.354 398 I HA 0.320 4.488 4.170 -0.002 0.000 0.286 398 I C -0.257 175.824 176.117 -0.059 0.000 1.007 398 I CA -1.148 60.128 61.300 -0.041 0.000 1.167 398 I CB 1.052 39.024 38.000 -0.048 0.000 1.320 398 I HN 0.465 nan 8.210 nan 0.000 0.458 399 L N 8.252 129.437 121.223 -0.064 0.000 2.281 399 L HA 0.450 4.789 4.340 -0.002 0.000 0.285 399 L C -0.679 176.205 176.870 0.023 0.000 1.074 399 L CA 0.260 55.050 54.840 -0.082 0.000 0.817 399 L CB 0.399 42.354 42.059 -0.174 0.000 1.168 399 L HN 0.399 nan 8.230 nan 0.000 0.434 400 L N 5.239 126.476 121.223 0.024 0.000 2.346 400 L HA 0.490 4.829 4.340 -0.002 0.000 0.274 400 L C -0.557 176.372 176.870 0.099 0.000 1.007 400 L CA -0.743 54.164 54.840 0.112 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