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 1q20_1_A DATA FIRST_RESID 18 DATA SEQUENCE SDISEISQKL PGEYFRYKGV PFPVGLYSLE SISLAENTQD VRDDDIFIIT DATA SEQUENCE YPKSGTTWMI EIICLILKEG DPSWIRSVPI WERAPWCETI VGAFSLPDQY DATA SEQUENCE SPRLMSSHLP IQIFTKAFFS SKAKVIYMGR NPRDVVVSLY HYSKIAGQLK DATA SEQUENCE DPGTPDQFLR DFLKGEVQFG SWFDHIKGWL RMKGKDNFLF ITYEELQQDL DATA SEQUENCE QGSVERICGF LGRPLGKEAL GSVVAHSTFS AMKANTMSNY TLLPPSLLDH DATA SEQUENCE RRGAFLRKGV CGDWKNHFTV AQSEAFDRAY RKQMRGMPTF PWDE 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.608 174.600 0.014 0.000 1.055 18 S CA 0.000 58.211 58.200 0.019 0.000 1.107 18 S CB 0.000 63.210 63.200 0.017 0.000 0.593 19 D N 1.286 121.697 120.400 0.018 0.000 2.197 19 D HA 0.100 4.738 4.640 -0.003 0.000 0.212 19 D C 1.672 177.973 176.300 0.002 0.000 0.963 19 D CA 1.042 55.050 54.000 0.012 0.000 0.864 19 D CB 0.038 40.850 40.800 0.020 0.000 1.009 19 D HN 0.559 nan 8.370 nan 0.000 0.479 20 I N -0.051 120.521 120.570 0.003 0.000 2.546 20 I HA -0.181 3.988 4.170 -0.003 0.000 0.255 20 I C 2.076 178.177 176.117 -0.027 0.000 1.163 20 I CA 0.854 62.142 61.300 -0.021 0.000 1.457 20 I CB -0.037 37.947 38.000 -0.027 0.000 1.092 20 I HN -0.092 nan 8.210 nan 0.000 0.434 21 S N 0.958 116.652 115.700 -0.009 0.000 2.383 21 S HA -0.189 4.279 4.470 -0.003 0.000 0.227 21 S C 2.181 176.772 174.600 -0.015 0.000 1.026 21 S CA 1.733 59.927 58.200 -0.009 0.000 0.981 21 S CB -0.304 62.899 63.200 0.005 0.000 0.818 21 S HN 0.683 nan 8.310 nan 0.000 0.472 22 E N 1.300 121.493 120.200 -0.012 0.000 2.047 22 E HA -0.001 4.348 4.350 -0.003 0.000 0.191 22 E C 1.910 178.496 176.600 -0.022 0.000 0.987 22 E CA 1.361 57.752 56.400 -0.014 0.000 0.799 22 E CB -0.981 28.714 29.700 -0.008 0.000 0.752 22 E HN 0.763 nan 8.360 nan 0.000 0.449 23 I N 1.028 121.583 120.570 -0.026 0.000 2.163 23 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 23 I C 2.781 178.871 176.117 -0.044 0.000 1.085 23 I CA 1.668 62.947 61.300 -0.034 0.000 1.347 23 I CB -0.272 37.704 38.000 -0.040 0.000 1.044 23 I HN 0.218 nan 8.210 nan 0.000 0.408 24 S N 0.097 115.766 115.700 -0.052 0.000 2.383 24 S HA -0.258 4.211 4.470 -0.003 0.000 0.229 24 S C 1.860 176.427 174.600 -0.055 0.000 1.030 24 S CA 1.348 59.510 58.200 -0.063 0.000 1.002 24 S CB -0.307 62.852 63.200 -0.068 0.000 0.829 24 S HN 0.496 nan 8.310 nan 0.000 0.467 25 Q N 0.154 119.928 119.800 -0.043 0.000 2.435 25 Q HA 0.078 4.416 4.340 -0.003 0.000 0.207 25 Q C 1.442 177.420 176.000 -0.037 0.000 0.956 25 Q CA 0.666 56.446 55.803 -0.039 0.000 0.917 25 Q CB 0.031 28.752 28.738 -0.028 0.000 0.997 25 Q HN 0.432 nan 8.270 nan 0.000 0.497 26 K N 0.039 120.417 120.400 -0.036 0.000 2.374 26 K HA 0.172 4.490 4.320 -0.003 0.000 0.196 26 K C -0.116 176.463 176.600 -0.035 0.000 1.023 26 K CA -0.155 56.113 56.287 -0.032 0.000 1.103 26 K CB 0.494 32.978 32.500 -0.026 0.000 0.848 26 K HN 0.111 nan 8.250 nan 0.000 0.528 27 L N 2.940 124.137 121.223 -0.043 0.000 2.584 27 L HA 0.004 4.342 4.340 -0.003 0.000 0.272 27 L C -1.443 175.397 176.870 -0.050 0.000 1.195 27 L CA -0.991 53.822 54.840 -0.045 0.000 0.920 27 L CB 0.272 42.295 42.059 -0.060 0.000 1.173 27 L HN -0.023 nan 8.230 nan 0.000 0.489 28 P HA 0.030 nan 4.420 nan 0.000 0.227 28 P C 0.801 178.055 177.300 -0.077 0.000 1.161 28 P CA 0.609 63.680 63.100 -0.048 0.000 0.788 28 P CB 0.398 32.082 31.700 -0.028 0.000 0.822 29 G N 0.145 108.885 108.800 -0.101 0.000 2.289 29 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.280 29 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.280 29 G C -0.336 174.427 174.900 -0.229 0.000 1.089 29 G CA -0.122 44.880 45.100 -0.163 0.000 0.939 29 G HN 0.390 nan 8.290 nan 0.000 0.499 30 E N -1.670 118.397 120.200 -0.221 0.000 2.431 30 E HA 0.764 5.113 4.350 -0.003 0.000 0.268 30 E C -0.977 175.472 176.600 -0.252 0.000 0.953 30 E CA -1.101 55.154 56.400 -0.242 0.000 0.810 30 E CB 1.319 30.992 29.700 -0.045 0.000 1.369 30 E HN 0.176 nan 8.360 nan 0.000 0.440 31 Y N -0.252 120.112 120.300 0.106 0.000 2.598 31 Y HA 0.597 5.146 4.550 -0.002 0.000 0.340 31 Y C -0.454 175.579 175.900 0.221 0.000 1.038 31 Y CA -1.089 57.077 58.100 0.111 0.000 1.100 31 Y CB 1.339 39.798 38.460 -0.001 0.000 1.281 31 Y HN 0.518 nan 8.280 nan 0.000 0.488 32 F N -1.401 118.711 119.950 0.271 0.000 2.643 32 F HA 0.845 5.369 4.527 -0.004 0.000 0.314 32 F C -1.444 174.483 175.800 0.212 0.000 1.096 32 F CA -1.574 56.541 58.000 0.192 0.000 0.953 32 F CB 1.663 40.759 39.000 0.161 0.000 1.345 32 F HN 0.293 nan 8.300 nan 0.000 0.468 33 R N 1.414 122.020 120.500 0.177 0.000 2.637 33 R HA 0.406 4.745 4.340 -0.003 0.000 0.291 33 R C -2.189 174.247 176.300 0.227 0.000 0.963 33 R CA -1.011 55.134 56.100 0.075 0.000 0.901 33 R CB 2.370 32.713 30.300 0.072 0.000 1.160 33 R HN 0.873 nan 8.270 nan 0.000 0.457 34 Y N 2.237 122.588 120.300 0.086 0.000 2.332 34 Y HA 0.152 4.701 4.550 -0.003 0.000 0.326 34 Y C -0.407 175.573 175.900 0.134 0.000 0.978 34 Y CA -0.722 57.443 58.100 0.108 0.000 1.205 34 Y CB 0.938 39.365 38.460 -0.054 0.000 1.131 34 Y HN 0.664 nan 8.280 nan 0.000 0.462 35 K N 4.824 125.062 120.400 -0.270 0.000 3.148 35 K HA -0.245 4.074 4.320 -0.003 0.000 0.267 35 K C 0.961 177.555 176.600 -0.009 0.000 0.996 35 K CA 0.977 57.161 56.287 -0.172 0.000 0.737 35 K CB -1.533 30.844 32.500 -0.205 0.000 1.308 35 K HN 1.298 nan 8.250 nan 0.000 0.470 36 G N -1.576 107.227 108.800 0.004 0.000 2.212 36 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.266 36 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.266 36 G C 0.228 175.132 174.900 0.007 0.000 0.978 36 G CA 0.291 45.397 45.100 0.008 0.000 0.632 36 G HN 0.304 nan 8.290 nan 0.000 0.537 37 V N 1.966 121.915 119.914 0.059 0.000 2.472 37 V HA 0.528 4.647 4.120 -0.003 0.000 0.290 37 V C -1.957 174.024 176.094 -0.188 0.000 1.037 37 V CA -1.750 60.525 62.300 -0.040 0.000 0.908 37 V CB 1.907 33.757 31.823 0.046 0.000 0.985 37 V HN 0.075 nan 8.190 nan 0.000 0.454 38 P HA 0.392 nan 4.420 nan 0.000 0.282 38 P C -1.150 175.573 177.300 -0.961 0.000 1.262 38 P CA 0.024 62.777 63.100 -0.578 0.000 0.773 38 P CB 0.237 31.518 31.700 -0.698 0.000 0.879 39 F N 4.335 123.844 119.950 -0.735 0.000 2.551 39 F HA 0.442 4.967 4.527 -0.003 0.000 0.316 39 F C -2.180 173.490 175.800 -0.217 0.000 1.089 39 F CA -2.636 54.868 58.000 -0.826 0.000 0.915 39 F CB 1.802 40.120 39.000 -1.136 0.000 1.186 39 F HN 0.146 nan 8.300 nan 0.000 0.456 40 P HA 0.098 nan 4.420 nan 0.000 0.271 40 P C -0.593 177.029 177.300 0.536 0.000 1.220 40 P CA -0.055 63.266 63.100 0.368 0.000 0.768 40 P CB 0.597 32.511 31.700 0.357 0.000 0.848 41 V N 3.515 123.672 119.914 0.405 0.000 2.740 41 V HA 0.306 4.425 4.120 -0.003 0.000 0.303 41 V C 1.660 177.871 176.094 0.194 0.000 1.054 41 V CA 1.799 64.307 62.300 0.346 0.000 1.106 41 V CB -0.029 31.907 31.823 0.189 0.000 0.957 41 V HN 1.024 nan 8.190 nan 0.000 0.486 42 G N 3.212 112.084 108.800 0.121 0.000 2.729 42 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.216 42 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.216 42 G C 0.585 175.492 174.900 0.012 0.000 1.252 42 G CA 0.317 45.442 45.100 0.042 0.000 0.751 42 G HN 0.581 nan 8.290 nan 0.000 0.527 43 L N 0.186 121.418 121.223 0.014 0.000 2.592 43 L HA 0.449 4.787 4.340 -0.003 0.000 0.227 43 L C 0.432 177.050 176.870 -0.421 0.000 1.127 43 L CA 0.166 54.864 54.840 -0.236 0.000 0.884 43 L CB 0.020 41.858 42.059 -0.369 0.000 1.065 43 L HN 0.367 nan 8.230 nan 0.000 0.457 44 Y N -1.266 119.140 120.300 0.177 0.000 2.588 44 Y HA 0.529 5.077 4.550 -0.004 0.000 0.343 44 Y C 0.062 176.058 175.900 0.160 0.000 1.065 44 Y CA -1.045 57.186 58.100 0.219 0.000 1.038 44 Y CB 2.050 40.717 38.460 0.345 0.000 1.297 44 Y HN -0.130 nan 8.280 nan 0.000 0.467 45 S N 0.371 116.214 115.700 0.237 0.000 2.596 45 S HA 0.369 4.838 4.470 -0.003 0.000 0.270 45 S C -0.200 174.402 174.600 0.004 0.000 1.155 45 S CA -0.884 57.288 58.200 -0.047 0.000 0.827 45 S CB 1.455 64.604 63.200 -0.085 0.000 1.130 45 S HN 0.751 nan 8.310 nan 0.000 0.467 46 L N 1.314 122.509 121.223 -0.047 0.000 2.021 46 L HA -0.054 4.284 4.340 -0.003 0.000 0.215 46 L C 2.136 179.006 176.870 -0.001 0.000 1.074 46 L CA 2.414 57.310 54.840 0.093 0.000 0.760 46 L CB -1.238 40.908 42.059 0.145 0.000 0.889 46 L HN 0.862 nan 8.230 nan 0.000 0.433 47 E N 0.086 120.287 120.200 0.001 0.000 2.051 47 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 47 E C 2.436 179.037 176.600 0.001 0.000 0.991 47 E CA 1.727 58.133 56.400 0.011 0.000 0.799 47 E CB -0.684 29.024 29.700 0.014 0.000 0.748 47 E HN 0.777 nan 8.360 nan 0.000 0.449 48 S N 0.328 116.034 115.700 0.010 0.000 2.368 48 S HA -0.142 4.327 4.470 -0.003 0.000 0.225 48 S C 2.126 176.740 174.600 0.024 0.000 1.030 48 S CA 1.065 59.297 58.200 0.055 0.000 0.999 48 S CB -0.569 62.691 63.200 0.099 0.000 0.844 48 S HN 0.216 nan 8.310 nan 0.000 0.459 49 I N 1.839 122.329 120.570 -0.134 0.000 2.202 49 I HA -0.126 4.042 4.170 -0.003 0.000 0.242 49 I C 3.041 178.982 176.117 -0.292 0.000 1.091 49 I CA 1.343 62.446 61.300 -0.328 0.000 1.368 49 I CB -0.681 36.749 38.000 -0.949 0.000 1.058 49 I HN 0.448 nan 8.210 nan 0.000 0.410 50 S N 1.224 116.750 115.700 -0.289 0.000 2.383 50 S HA -0.208 4.260 4.470 -0.003 0.000 0.229 50 S C 2.054 176.655 174.600 0.002 0.000 1.030 50 S CA 1.472 59.652 58.200 -0.033 0.000 1.002 50 S CB -0.390 62.866 63.200 0.093 0.000 0.829 50 S HN 0.355 nan 8.310 nan 0.000 0.467 51 L N 1.941 123.164 121.223 0.001 0.000 1.994 51 L HA 0.115 4.453 4.340 -0.003 0.000 0.208 51 L C 2.538 179.379 176.870 -0.048 0.000 1.071 51 L CA 2.310 57.153 54.840 0.004 0.000 0.745 51 L CB -1.333 40.764 42.059 0.063 0.000 0.892 51 L HN 0.307 nan 8.230 nan 0.000 0.431 52 A N -0.933 121.924 122.820 0.062 0.000 1.933 52 A HA -0.253 4.066 4.320 -0.003 0.000 0.218 52 A C 2.331 179.868 177.584 -0.079 0.000 1.175 52 A CA 1.756 53.856 52.037 0.105 0.000 0.628 52 A CB -0.747 18.475 19.000 0.370 0.000 0.814 52 A HN 0.673 nan 8.150 nan 0.000 0.444 53 E N -0.001 120.186 120.200 -0.022 0.000 2.047 53 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 53 E C 0.878 177.444 176.600 -0.056 0.000 0.987 53 E CA 1.289 57.685 56.400 -0.006 0.000 0.799 53 E CB -0.093 29.674 29.700 0.113 0.000 0.752 53 E HN 0.616 nan 8.360 nan 0.000 0.449 54 N N 0.501 119.169 118.700 -0.054 0.000 2.230 54 N HA -0.020 4.719 4.740 -0.003 0.000 0.202 54 N C 0.054 175.491 175.510 -0.122 0.000 1.119 54 N CA 0.149 53.165 53.050 -0.057 0.000 0.851 54 N CB 0.716 39.201 38.487 -0.004 0.000 0.990 54 N HN 0.051 nan 8.380 nan 0.000 0.497 55 T N 0.595 115.001 114.554 -0.247 0.000 2.900 55 T HA 0.032 4.380 4.350 -0.003 0.000 0.307 55 T C 1.069 175.633 174.700 -0.227 0.000 1.065 55 T CA 0.166 62.083 62.100 -0.306 0.000 1.105 55 T CB 0.940 69.415 68.868 -0.655 0.000 0.979 55 T HN -0.015 nan 8.240 nan 0.000 0.544 56 Q N 1.668 121.383 119.800 -0.142 0.000 2.319 56 Q HA 0.119 4.457 4.340 -0.003 0.000 0.209 56 Q C 0.086 176.066 176.000 -0.034 0.000 0.884 56 Q CA 0.094 55.856 55.803 -0.068 0.000 0.938 56 Q CB 0.156 28.876 28.738 -0.030 0.000 1.098 56 Q HN 0.690 nan 8.270 nan 0.000 0.517 57 D N 1.074 121.437 120.400 -0.062 0.000 2.608 57 D HA 0.140 4.778 4.640 -0.003 0.000 0.224 57 D C -1.039 175.366 176.300 0.175 0.000 1.123 57 D CA -0.014 54.018 54.000 0.052 0.000 1.030 57 D CB -0.075 40.780 40.800 0.092 0.000 1.093 57 D HN -0.247 nan 8.370 nan 0.000 0.497 58 V N 4.035 124.055 119.914 0.177 0.000 2.444 58 V HA 0.472 4.590 4.120 -0.003 0.000 0.294 58 V C 0.310 176.539 176.094 0.226 0.000 1.022 58 V CA -0.874 61.608 62.300 0.303 0.000 0.850 58 V CB 1.755 33.757 31.823 0.298 0.000 0.992 58 V HN 0.263 nan 8.190 nan 0.000 0.426 59 R N 2.346 122.980 120.500 0.224 0.000 2.668 59 R HA 0.434 4.773 4.340 -0.003 0.000 0.279 59 R C 0.192 176.581 176.300 0.148 0.000 0.976 59 R CA -0.902 55.285 56.100 0.145 0.000 0.978 59 R CB 1.359 31.718 30.300 0.098 0.000 1.133 59 R HN 0.576 nan 8.270 nan 0.000 0.484 60 D N 1.430 121.893 120.400 0.105 0.000 2.158 60 D HA -0.177 4.461 4.640 -0.003 0.000 0.197 60 D C 0.898 177.247 176.300 0.082 0.000 0.995 60 D CA 1.679 55.735 54.000 0.094 0.000 0.846 60 D CB 0.044 40.879 40.800 0.059 0.000 0.941 60 D HN 0.612 nan 8.370 nan 0.000 0.456 61 D N -0.106 120.326 120.400 0.053 0.000 2.363 61 D HA -0.024 4.615 4.640 -0.003 0.000 0.214 61 D C -0.044 176.259 176.300 0.004 0.000 1.093 61 D CA -0.302 53.711 54.000 0.021 0.000 0.837 61 D CB -0.144 40.654 40.800 -0.003 0.000 0.948 61 D HN -0.130 nan 8.370 nan 0.000 0.507 62 D N 0.833 121.248 120.400 0.024 0.000 2.423 62 D HA 0.229 4.867 4.640 -0.003 0.000 0.238 62 D C 0.335 176.577 176.300 -0.095 0.000 1.142 62 D CA 0.215 54.163 54.000 -0.088 0.000 0.884 62 D CB 1.285 42.030 40.800 -0.093 0.000 1.199 62 D HN 0.212 nan 8.370 nan 0.000 0.438 63 I N 1.817 122.237 120.570 -0.249 0.000 2.466 63 I HA 0.307 4.475 4.170 -0.003 0.000 0.289 63 I C -0.767 175.171 176.117 -0.300 0.000 1.026 63 I CA -0.756 60.468 61.300 -0.125 0.000 1.078 63 I CB 1.234 39.198 38.000 -0.060 0.000 1.249 63 I HN 0.063 nan 8.210 nan 0.000 0.429 64 F N 5.990 125.956 119.950 0.026 0.000 2.495 64 F HA 0.572 5.097 4.527 -0.003 0.000 0.327 64 F C 0.012 175.719 175.800 -0.156 0.000 1.103 64 F CA -0.571 57.394 58.000 -0.057 0.000 0.949 64 F CB 1.788 40.763 39.000 -0.042 0.000 1.142 64 F HN 0.162 nan 8.300 nan 0.000 0.457 65 I N 4.948 125.492 120.570 -0.042 0.000 2.355 65 I HA 0.392 4.561 4.170 -0.003 0.000 0.288 65 I C -1.012 174.957 176.117 -0.248 0.000 0.999 65 I CA -0.535 60.666 61.300 -0.166 0.000 1.163 65 I CB 1.213 39.095 38.000 -0.196 0.000 1.316 65 I HN 0.334 nan 8.210 nan 0.000 0.454 66 I N 5.845 126.198 120.570 -0.363 0.000 2.509 66 I HA 0.581 4.749 4.170 -0.003 0.000 0.293 66 I C 0.162 175.952 176.117 -0.545 0.000 1.020 66 I CA -0.077 60.935 61.300 -0.480 0.000 1.088 66 I CB 2.189 39.653 38.000 -0.894 0.000 1.267 66 I HN 0.634 nan 8.210 nan 0.000 0.430 67 T N 1.583 115.965 114.554 -0.287 0.000 2.802 67 T HA 0.469 4.817 4.350 -0.003 0.000 0.311 67 T C -1.255 173.404 174.700 -0.068 0.000 1.405 67 T CA -0.785 61.146 62.100 -0.281 0.000 1.016 67 T CB 0.892 69.713 68.868 -0.079 0.000 1.352 67 T HN 0.297 nan 8.240 nan 0.000 0.498 68 Y N 2.221 122.306 120.300 -0.359 0.000 2.304 68 Y HA 0.514 5.062 4.550 -0.003 0.000 0.328 68 Y C -2.528 173.145 175.900 -0.379 0.000 1.123 68 Y CA -2.031 55.703 58.100 -0.609 0.000 1.218 68 Y CB 0.964 39.180 38.460 -0.406 0.000 1.207 68 Y HN 0.487 nan 8.280 nan 0.000 0.495 69 P HA -0.118 nan 4.420 nan 0.000 0.263 69 P C -0.826 176.269 177.300 -0.341 0.000 1.168 69 P CA 0.956 63.514 63.100 -0.904 0.000 0.759 69 P CB 0.314 31.472 31.700 -0.903 0.000 0.782 70 K N -0.055 120.198 120.400 -0.245 0.000 3.291 70 K HA -0.121 4.197 4.320 -0.003 0.000 0.290 70 K C 0.394 176.933 176.600 -0.101 0.000 1.235 70 K CA 0.819 56.997 56.287 -0.182 0.000 0.848 70 K CB -2.994 29.388 32.500 -0.197 0.000 1.295 70 K HN 0.417 nan 8.250 nan 0.000 0.497 71 S N -0.551 115.142 115.700 -0.012 0.000 2.556 71 S HA 0.340 4.809 4.470 -0.003 0.000 0.216 71 S C 1.171 175.848 174.600 0.129 0.000 0.970 71 S CA 0.343 58.550 58.200 0.013 0.000 0.912 71 S CB 0.956 64.199 63.200 0.072 0.000 0.790 71 S HN 0.798 nan 8.310 nan 0.000 0.504 72 G N 1.450 110.377 108.800 0.211 0.000 2.181 72 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.152 72 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.152 72 G C 0.568 175.706 174.900 0.396 0.000 1.026 72 G CA 0.206 45.584 45.100 0.463 0.000 0.699 72 G HN 0.376 nan 8.290 nan 0.000 0.497 73 T N 0.572 115.315 114.554 0.316 0.000 2.684 73 T HA -0.164 4.184 4.350 -0.003 0.000 0.267 73 T C 2.580 177.446 174.700 0.277 0.000 1.036 73 T CA 2.339 64.599 62.100 0.267 0.000 1.148 73 T CB -0.472 68.632 68.868 0.394 0.000 0.863 73 T HN 0.464 nan 8.240 nan 0.000 0.436 74 T N 0.815 115.596 114.554 0.378 0.000 2.699 74 T HA -0.168 4.180 4.350 -0.003 0.000 0.268 74 T C 1.462 176.342 174.700 0.299 0.000 1.036 74 T CA 1.314 63.604 62.100 0.315 0.000 1.147 74 T CB -0.406 68.685 68.868 0.371 0.000 0.862 74 T HN 0.429 nan 8.240 nan 0.000 0.446 75 W N 1.660 123.054 121.300 0.156 0.000 2.332 75 W HA -0.098 4.561 4.660 -0.002 0.000 0.321 75 W C 2.311 178.853 176.519 0.037 0.000 1.219 75 W CA 1.073 58.481 57.345 0.105 0.000 1.277 75 W CB -1.198 28.346 29.460 0.140 0.000 1.161 75 W HN 0.189 nan 8.180 nan 0.000 0.476 76 M N 0.438 120.164 119.600 0.211 0.000 2.106 76 M HA -0.212 4.267 4.480 -0.003 0.000 0.259 76 M C 2.025 178.327 176.300 0.004 0.000 1.068 76 M CA 1.866 57.167 55.300 0.003 0.000 1.100 76 M CB -1.138 31.432 32.600 -0.049 0.000 1.351 76 M HN 0.036 nan 8.290 nan 0.000 0.404 77 I N -0.595 119.984 120.570 0.016 0.000 2.163 77 I HA -0.285 3.883 4.170 -0.003 0.000 0.243 77 I C 2.320 178.403 176.117 -0.058 0.000 1.085 77 I CA 1.712 62.978 61.300 -0.058 0.000 1.347 77 I CB -0.589 37.361 38.000 -0.085 0.000 1.044 77 I HN 0.336 nan 8.210 nan 0.000 0.408 78 E N 1.406 121.607 120.200 0.001 0.000 2.072 78 E HA -0.175 4.174 4.350 -0.003 0.000 0.191 78 E C 2.118 178.734 176.600 0.026 0.000 0.985 78 E CA 1.219 57.611 56.400 -0.013 0.000 0.801 78 E CB -0.122 29.607 29.700 0.048 0.000 0.750 78 E HN 0.411 nan 8.360 nan 0.000 0.452 79 I N 0.279 120.890 120.570 0.068 0.000 2.163 79 I HA -0.275 3.894 4.170 -0.003 0.000 0.243 79 I C 2.144 178.273 176.117 0.019 0.000 1.085 79 I CA 1.112 62.438 61.300 0.043 0.000 1.347 79 I CB -0.235 37.752 38.000 -0.022 0.000 1.044 79 I HN 0.203 nan 8.210 nan 0.000 0.408 80 I N -0.266 120.306 120.570 0.003 0.000 2.439 80 I HA -0.262 3.906 4.170 -0.003 0.000 0.251 80 I C 2.584 178.735 176.117 0.057 0.000 1.139 80 I CA 0.783 62.093 61.300 0.017 0.000 1.438 80 I CB -0.366 37.633 38.000 -0.000 0.000 1.085 80 I HN 0.355 nan 8.210 nan 0.000 0.427 81 C N 0.786 120.106 119.300 0.033 0.000 2.425 81 C HA -0.129 4.329 4.460 -0.003 0.000 0.277 81 C C 2.731 177.823 174.990 0.170 0.000 1.280 81 C CA 0.680 59.766 59.018 0.112 0.000 1.744 81 C CB -0.960 26.653 27.740 -0.212 0.000 1.989 81 C HN 0.452 nan 8.230 nan 0.000 0.491 82 L N 0.136 121.402 121.223 0.071 0.000 2.044 82 L HA -0.099 4.240 4.340 -0.003 0.000 0.205 82 L C 2.449 179.359 176.870 0.066 0.000 1.075 82 L CA 1.428 56.306 54.840 0.064 0.000 0.747 82 L CB -0.514 41.577 42.059 0.052 0.000 0.903 82 L HN 0.315 nan 8.230 nan 0.000 0.435 83 I N -0.122 120.482 120.570 0.056 0.000 2.163 83 I HA -0.342 3.826 4.170 -0.003 0.000 0.243 83 I C 2.457 178.596 176.117 0.036 0.000 1.085 83 I CA 1.477 62.801 61.300 0.040 0.000 1.347 83 I CB -0.269 37.750 38.000 0.032 0.000 1.044 83 I HN 0.235 nan 8.210 nan 0.000 0.408 84 L N 0.313 121.569 121.223 0.056 0.000 2.079 84 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 84 L C 1.843 178.707 176.870 -0.010 0.000 1.081 84 L CA 1.191 56.046 54.840 0.026 0.000 0.752 84 L CB -0.461 41.634 42.059 0.060 0.000 0.896 84 L HN 0.189 nan 8.230 nan 0.000 0.433 85 K N 0.354 120.772 120.400 0.030 0.000 2.446 85 K HA 0.102 4.420 4.320 -0.003 0.000 0.203 85 K C -0.066 176.533 176.600 -0.000 0.000 1.027 85 K CA -0.000 56.284 56.287 -0.005 0.000 1.166 85 K CB 0.120 32.648 32.500 0.047 0.000 0.869 85 K HN 0.249 nan 8.250 nan 0.000 0.504 86 E N 0.030 120.234 120.200 0.007 0.000 2.360 86 E HA -0.275 4.074 4.350 -0.003 0.000 0.238 86 E C 0.575 177.186 176.600 0.017 0.000 1.186 86 E CA 0.358 56.763 56.400 0.008 0.000 0.719 86 E CB -1.606 28.091 29.700 -0.005 0.000 1.236 86 E HN 0.608 nan 8.360 nan 0.000 0.386 87 G N 0.224 109.042 108.800 0.029 0.000 2.213 87 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.236 87 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.236 87 G C -0.037 174.874 174.900 0.019 0.000 0.991 87 G CA 0.071 45.196 45.100 0.040 0.000 0.629 87 G HN 0.432 nan 8.290 nan 0.000 0.517 88 D N 1.684 122.084 120.400 -0.000 0.000 2.339 88 D HA 0.400 5.039 4.640 -0.003 0.000 0.256 88 D C -0.861 175.399 176.300 -0.066 0.000 1.214 88 D CA -1.396 52.589 54.000 -0.025 0.000 0.877 88 D CB 1.412 42.203 40.800 -0.015 0.000 1.111 88 D HN 0.169 nan 8.370 nan 0.000 0.478 89 P HA -0.038 nan 4.420 nan 0.000 0.237 89 P C 1.352 178.562 177.300 -0.150 0.000 1.178 89 P CA 0.179 63.089 63.100 -0.317 0.000 0.766 89 P CB 0.330 31.615 31.700 -0.691 0.000 0.876 90 S N -1.136 114.528 115.700 -0.060 0.000 2.365 90 S HA -0.209 4.259 4.470 -0.003 0.000 0.225 90 S C 1.608 176.244 174.600 0.060 0.000 1.039 90 S CA 1.301 59.496 58.200 -0.009 0.000 1.033 90 S CB -0.865 62.336 63.200 0.003 0.000 0.887 90 S HN 0.200 nan 8.310 nan 0.000 0.447 91 W N 2.974 124.198 121.300 -0.128 0.000 2.381 91 W HA 0.011 4.670 4.660 -0.002 0.000 0.301 91 W C 1.951 178.379 176.519 -0.152 0.000 1.205 91 W CA 1.328 58.596 57.345 -0.130 0.000 1.285 91 W CB -0.784 28.605 29.460 -0.119 0.000 1.133 91 W HN 0.495 nan 8.180 nan 0.000 0.521 92 I N -1.192 119.276 120.570 -0.170 0.000 2.830 92 I HA -0.021 4.147 4.170 -0.003 0.000 0.263 92 I C 2.107 178.070 176.117 -0.258 0.000 1.230 92 I CA 1.174 62.273 61.300 -0.335 0.000 1.480 92 I CB -0.588 37.249 38.000 -0.272 0.000 1.095 92 I HN -0.115 nan 8.210 nan 0.000 0.455 93 R N 1.351 121.747 120.500 -0.174 0.000 2.127 93 R HA 0.027 4.365 4.340 -0.003 0.000 0.217 93 R C 2.324 178.545 176.300 -0.131 0.000 1.074 93 R CA 1.404 57.420 56.100 -0.140 0.000 0.991 93 R CB -0.017 30.223 30.300 -0.100 0.000 0.895 93 R HN 0.600 nan 8.270 nan 0.000 0.450 94 S N -1.133 114.499 115.700 -0.113 0.000 2.505 94 S HA 0.164 4.633 4.470 -0.003 0.000 0.216 94 S C 0.540 175.059 174.600 -0.135 0.000 1.018 94 S CA -0.490 57.654 58.200 -0.093 0.000 0.911 94 S CB 0.688 63.870 63.200 -0.030 0.000 0.818 94 S HN -0.117 nan 8.310 nan 0.000 0.497 95 V N 4.620 124.402 119.914 -0.221 0.000 2.495 95 V HA 0.499 4.617 4.120 -0.003 0.000 0.298 95 V C -2.535 173.253 176.094 -0.511 0.000 1.031 95 V CA -2.386 59.728 62.300 -0.310 0.000 0.871 95 V CB 1.741 33.403 31.823 -0.268 0.000 0.988 95 V HN 0.183 nan 8.190 nan 0.000 0.432 96 P HA 0.142 nan 4.420 nan 0.000 0.268 96 P C 1.102 177.805 177.300 -0.995 0.000 1.205 96 P CA 0.123 62.620 63.100 -1.005 0.000 0.771 96 P CB 1.354 32.087 31.700 -1.612 0.000 0.858 97 I N 2.954 123.039 120.570 -0.809 0.000 2.194 97 I HA -0.243 3.926 4.170 -0.003 0.000 0.246 97 I C 1.768 177.699 176.117 -0.310 0.000 1.093 97 I CA 1.562 62.544 61.300 -0.529 0.000 1.355 97 I CB -0.290 37.459 38.000 -0.418 0.000 1.046 97 I HN 0.474 nan 8.210 nan 0.000 0.413 98 W N 0.558 121.824 121.300 -0.056 0.000 2.825 98 W HA 0.008 4.667 4.660 -0.002 0.000 0.243 98 W C 1.735 178.259 176.519 0.008 0.000 1.293 98 W CA 0.483 57.884 57.345 0.093 0.000 1.403 98 W CB -0.777 28.846 29.460 0.271 0.000 1.134 98 W HN 0.085 nan 8.180 nan 0.000 0.666 99 E N 0.312 120.289 120.200 -0.371 0.000 2.307 99 E HA 0.041 4.389 4.350 -0.003 0.000 0.195 99 E C 2.171 178.668 176.600 -0.172 0.000 0.975 99 E CA 0.133 56.406 56.400 -0.212 0.000 0.878 99 E CB 0.120 29.629 29.700 -0.317 0.000 0.845 99 E HN 0.280 nan 8.360 nan 0.000 0.488 100 R N 0.134 120.429 120.500 -0.342 0.000 2.153 100 R HA 0.114 4.452 4.340 -0.003 0.000 0.218 100 R C 0.553 176.725 176.300 -0.213 0.000 1.072 100 R CA 0.868 56.730 56.100 -0.397 0.000 0.990 100 R CB 0.437 30.103 30.300 -1.056 0.000 0.889 100 R HN -0.102 nan 8.270 nan 0.000 0.452 101 A N 1.439 124.116 122.820 -0.237 0.000 3.300 101 A HA 0.353 4.671 4.320 -0.003 0.000 0.300 101 A C -2.626 174.750 177.584 -0.346 0.000 1.099 101 A CA -1.423 50.458 52.037 -0.261 0.000 0.846 101 A CB 0.502 19.318 19.000 -0.308 0.000 1.255 101 A HN -0.102 nan 8.150 nan 0.000 0.519 102 P HA 0.061 nan 4.420 nan 0.000 0.267 102 P C -0.587 176.556 177.300 -0.262 0.000 1.201 102 P CA 0.415 63.442 63.100 -0.123 0.000 0.775 102 P CB 0.322 32.007 31.700 -0.026 0.000 0.854 103 W N 1.702 123.037 121.300 0.058 0.000 2.315 103 W HA 0.196 4.855 4.660 -0.002 0.000 0.316 103 W C 1.146 177.717 176.519 0.087 0.000 1.211 103 W CA -0.322 57.072 57.345 0.081 0.000 1.201 103 W CB -0.048 29.487 29.460 0.126 0.000 1.184 103 W HN 0.417 nan 8.180 nan 0.000 0.544 104 C N 1.512 121.006 119.300 0.324 0.000 2.453 104 C HA -0.176 4.283 4.460 -0.003 0.000 0.277 104 C C 2.503 177.749 174.990 0.426 0.000 1.262 104 C CA 1.294 60.487 59.018 0.292 0.000 1.718 104 C CB -0.809 27.203 27.740 0.454 0.000 2.031 104 C HN 0.740 nan 8.230 nan 0.000 0.480 105 E N 1.830 122.335 120.200 0.509 0.000 2.442 105 E HA -0.053 4.296 4.350 -0.003 0.000 0.195 105 E C 0.719 177.593 176.600 0.456 0.000 1.030 105 E CA 0.739 57.428 56.400 0.481 0.000 0.869 105 E CB -0.864 29.190 29.700 0.590 0.000 0.857 105 E HN 0.682 nan 8.360 nan 0.000 0.505 106 T N -0.320 114.462 114.554 0.380 0.000 2.856 106 T HA 0.144 4.492 4.350 -0.003 0.000 0.306 106 T C 1.707 176.460 174.700 0.088 0.000 1.062 106 T CA -0.681 61.473 62.100 0.090 0.000 1.083 106 T CB 0.888 69.740 68.868 -0.026 0.000 0.984 106 T HN -0.142 nan 8.240 nan 0.000 0.542 107 I N 0.800 121.369 120.570 -0.002 0.000 2.185 107 I HA -0.103 4.066 4.170 -0.003 0.000 0.246 107 I C 1.289 177.440 176.117 0.056 0.000 1.088 107 I CA 1.347 62.663 61.300 0.027 0.000 1.347 107 I CB -1.125 36.868 38.000 -0.012 0.000 1.041 107 I HN 0.476 nan 8.210 nan 0.000 0.415 108 V N 2.000 121.948 119.914 0.055 0.000 2.192 108 V HA 0.451 4.570 4.120 -0.003 0.000 0.264 108 V C 0.771 176.941 176.094 0.126 0.000 1.155 108 V CA -0.438 61.913 62.300 0.085 0.000 1.005 108 V CB 0.158 32.026 31.823 0.075 0.000 1.201 108 V HN 0.316 nan 8.190 nan 0.000 0.468 109 G N 1.882 110.768 108.800 0.145 0.000 2.557 109 G HA2 0.493 4.451 3.960 -0.003 0.000 0.292 109 G HA3 0.493 4.451 3.960 -0.003 0.000 0.292 109 G C 1.033 175.983 174.900 0.084 0.000 1.237 109 G CA 0.114 45.309 45.100 0.159 0.000 0.978 109 G HN 0.654 nan 8.290 nan 0.000 0.498 110 A N -1.095 121.698 122.820 -0.045 0.000 2.119 110 A HA 0.211 4.529 4.320 -0.003 0.000 0.217 110 A C 1.683 179.174 177.584 -0.154 0.000 1.153 110 A CA 0.691 52.629 52.037 -0.164 0.000 0.692 110 A CB -0.324 18.473 19.000 -0.338 0.000 0.799 110 A HN 0.522 nan 8.150 nan 0.000 0.458 111 F N 0.182 120.199 119.950 0.112 0.000 2.789 111 F HA 0.031 4.556 4.527 -0.003 0.000 0.300 111 F C 1.579 177.424 175.800 0.076 0.000 1.132 111 F CA 0.581 58.637 58.000 0.093 0.000 1.404 111 F CB 0.471 39.531 39.000 0.100 0.000 1.114 111 F HN 0.271 nan 8.300 nan 0.000 0.584 112 S N 0.384 116.213 115.700 0.216 0.000 2.592 112 S HA 0.545 5.013 4.470 -0.003 0.000 0.243 112 S C -0.540 174.125 174.600 0.109 0.000 1.160 112 S CA -0.410 57.881 58.200 0.151 0.000 1.145 112 S CB -0.513 62.768 63.200 0.135 0.000 0.909 112 S HN 0.111 nan 8.310 nan 0.000 0.487 113 L N 0.445 121.728 121.223 0.100 0.000 2.466 113 L HA 0.593 4.931 4.340 -0.003 0.000 0.258 113 L C -2.777 174.132 176.870 0.065 0.000 0.973 113 L CA -2.148 52.736 54.840 0.074 0.000 0.826 113 L CB 1.850 43.947 42.059 0.063 0.000 1.372 113 L HN 0.050 nan 8.230 nan 0.000 0.409 114 P HA 0.089 nan 4.420 nan 0.000 0.269 114 P C -1.192 176.128 177.300 0.033 0.000 1.209 114 P CA -0.401 62.724 63.100 0.043 0.000 0.776 114 P CB 0.371 32.091 31.700 0.034 0.000 0.876 115 D N 2.438 122.856 120.400 0.029 0.000 2.402 115 D HA 0.059 4.697 4.640 -0.003 0.000 0.268 115 D C 1.145 177.445 176.300 0.001 0.000 1.294 115 D CA 0.700 54.709 54.000 0.015 0.000 0.945 115 D CB 0.429 41.238 40.800 0.014 0.000 1.112 115 D HN 0.506 nan 8.370 nan 0.000 0.517 116 Q N 0.954 120.752 119.800 -0.003 0.000 2.217 116 Q HA 0.296 4.635 4.340 -0.003 0.000 0.217 116 Q C 0.221 176.196 176.000 -0.041 0.000 0.844 116 Q CA 0.236 56.031 55.803 -0.012 0.000 0.957 116 Q CB 0.062 28.806 28.738 0.009 0.000 1.127 116 Q HN 0.643 nan 8.270 nan 0.000 0.503 117 Y N -2.273 117.998 120.300 -0.049 0.000 2.457 117 Y HA 0.754 5.303 4.550 -0.003 0.000 0.343 117 Y C 1.303 177.151 175.900 -0.087 0.000 0.994 117 Y CA -0.641 57.401 58.100 -0.095 0.000 1.031 117 Y CB 0.962 39.374 38.460 -0.080 0.000 1.246 117 Y HN 0.431 nan 8.280 nan 0.000 0.449 118 S N 2.116 117.749 115.700 -0.111 0.000 2.472 118 S HA 0.153 4.621 4.470 -0.003 0.000 0.213 118 S C -1.202 173.354 174.600 -0.074 0.000 1.064 118 S CA 1.713 59.862 58.200 -0.085 0.000 1.144 118 S CB -1.320 61.822 63.200 -0.097 0.000 1.085 118 S HN 0.608 nan 8.310 nan 0.000 0.405 119 P HA 0.324 nan 4.420 nan 0.000 0.276 119 P C -0.937 176.317 177.300 -0.077 0.000 1.264 119 P CA -0.156 62.903 63.100 -0.069 0.000 0.769 119 P CB 0.737 32.397 31.700 -0.067 0.000 0.840 120 R N 2.641 123.090 120.500 -0.086 0.000 2.389 120 R HA 0.357 4.695 4.340 -0.003 0.000 0.295 120 R C -0.281 175.919 176.300 -0.167 0.000 1.075 120 R CA -0.610 55.422 56.100 -0.114 0.000 1.005 120 R CB 0.308 30.529 30.300 -0.132 0.000 0.987 120 R HN 0.375 nan 8.270 nan 0.000 0.452 121 L N 4.491 125.632 121.223 -0.137 0.000 2.325 121 L HA 0.470 4.808 4.340 -0.003 0.000 0.281 121 L C -1.021 175.705 176.870 -0.239 0.000 1.004 121 L CA -0.042 54.699 54.840 -0.166 0.000 0.823 121 L CB 1.478 43.506 42.059 -0.051 0.000 1.236 121 L HN 0.603 nan 8.230 nan 0.000 0.415 122 M N 2.628 122.029 119.600 -0.333 0.000 2.658 122 M HA 0.643 5.121 4.480 -0.003 0.000 0.295 122 M C -0.536 175.595 176.300 -0.282 0.000 1.248 122 M CA -0.498 54.608 55.300 -0.322 0.000 0.843 122 M CB 2.557 34.942 32.600 -0.359 0.000 1.749 122 M HN 0.498 nan 8.290 nan 0.000 0.464 123 S N 0.105 115.559 115.700 -0.409 0.000 2.568 123 S HA 0.831 5.299 4.470 -0.003 0.000 0.293 123 S C -1.199 173.262 174.600 -0.233 0.000 1.089 123 S CA -0.805 57.038 58.200 -0.594 0.000 0.945 123 S CB 2.108 64.375 63.200 -1.555 0.000 1.077 123 S HN 0.660 nan 8.310 nan 0.000 0.485 124 S N -0.277 115.372 115.700 -0.084 0.000 2.537 124 S HA 0.454 4.922 4.470 -0.003 0.000 0.271 124 S C -1.304 173.336 174.600 0.066 0.000 1.148 124 S CA -0.550 57.786 58.200 0.225 0.000 0.868 124 S CB 0.812 64.233 63.200 0.368 0.000 1.115 124 S HN 0.788 nan 8.310 nan 0.000 0.461 125 H N 2.555 121.717 119.070 0.152 0.000 2.672 125 H HA 0.392 4.946 4.556 -0.003 0.000 0.277 125 H C -0.014 175.312 175.328 -0.003 0.000 1.074 125 H CA -0.049 55.810 56.048 -0.315 0.000 1.173 125 H CB 0.167 29.086 29.762 -1.406 0.000 1.558 125 H HN 0.358 nan 8.280 nan 0.000 0.539 126 L N 4.177 125.693 121.223 0.487 0.000 2.453 126 L HA 0.102 4.440 4.340 -0.003 0.000 0.272 126 L C -1.810 175.476 176.870 0.693 0.000 1.182 126 L CA -1.459 53.807 54.840 0.710 0.000 0.858 126 L CB 0.441 42.959 42.059 0.765 0.000 1.120 126 L HN -0.043 nan 8.230 nan 0.000 0.474 127 P HA 0.034 nan 4.420 nan 0.000 0.274 127 P C 0.968 178.432 177.300 0.274 0.000 1.231 127 P CA -0.317 62.932 63.100 0.248 0.000 0.790 127 P CB 1.335 33.160 31.700 0.209 0.000 0.951 128 I N 1.131 121.554 120.570 -0.246 0.000 2.300 128 I HA -0.299 3.869 4.170 -0.003 0.000 0.252 128 I C 2.133 178.227 176.117 -0.039 0.000 1.119 128 I CA 1.566 62.542 61.300 -0.541 0.000 1.384 128 I CB -0.142 37.179 38.000 -1.132 0.000 1.062 128 I HN 0.407 nan 8.210 nan 0.000 0.426 129 Q N 0.423 120.227 119.800 0.007 0.000 2.472 129 Q HA -0.087 4.251 4.340 -0.003 0.000 0.208 129 Q C 1.549 177.665 176.000 0.194 0.000 0.958 129 Q CA 1.347 57.194 55.803 0.073 0.000 0.932 129 Q CB 0.038 28.792 28.738 0.027 0.000 1.007 129 Q HN 0.627 nan 8.270 nan 0.000 0.508 130 I N -0.851 119.896 120.570 0.295 0.000 4.312 130 I HA 0.166 4.335 4.170 -0.003 0.000 0.324 130 I C 0.455 176.807 176.117 0.391 0.000 1.298 130 I CA -0.497 61.023 61.300 0.367 0.000 1.231 130 I CB 0.328 38.608 38.000 0.466 0.000 1.152 130 I HN -0.041 nan 8.210 nan 0.000 0.421 131 F N 3.125 123.256 119.950 0.302 0.000 2.589 131 F HA -0.005 4.520 4.527 -0.003 0.000 0.352 131 F C 1.078 176.977 175.800 0.165 0.000 1.168 131 F CA 0.108 58.277 58.000 0.282 0.000 1.353 131 F CB 0.382 39.623 39.000 0.403 0.000 1.116 131 F HN -0.117 nan 8.300 nan 0.000 0.608 132 T N 6.894 120.836 114.554 -1.020 0.000 2.500 132 T HA -0.129 4.220 4.350 -0.003 0.000 0.241 132 T C 1.333 175.785 174.700 -0.413 0.000 1.075 132 T CA 0.559 62.218 62.100 -0.736 0.000 1.323 132 T CB -0.367 67.936 68.868 -0.942 0.000 1.061 132 T HN 0.607 nan 8.240 nan 0.000 0.498 133 K N 2.645 122.981 120.400 -0.106 0.000 2.152 133 K HA -0.131 4.187 4.320 -0.003 0.000 0.206 133 K C 2.466 179.087 176.600 0.035 0.000 1.048 133 K CA 1.312 57.657 56.287 0.097 0.000 0.933 133 K CB -0.160 32.441 32.500 0.168 0.000 0.721 133 K HN 0.655 nan 8.250 nan 0.000 0.447 134 A N 0.704 123.498 122.820 -0.043 0.000 2.225 134 A HA -0.136 4.182 4.320 -0.003 0.000 0.215 134 A C 1.774 179.340 177.584 -0.030 0.000 1.164 134 A CA 0.695 52.722 52.037 -0.017 0.000 0.710 134 A CB -0.686 18.297 19.000 -0.027 0.000 0.780 134 A HN 0.420 nan 8.150 nan 0.000 0.473 135 F N -0.124 119.663 119.950 -0.273 0.000 2.186 135 F HA -0.075 4.451 4.527 -0.002 0.000 0.299 135 F C 1.594 177.276 175.800 -0.196 0.000 1.090 135 F CA 1.121 58.975 58.000 -0.244 0.000 1.307 135 F CB -0.481 38.331 39.000 -0.313 0.000 1.019 135 F HN 0.236 nan 8.300 nan 0.000 0.489 136 F N 0.621 120.431 119.950 -0.234 0.000 2.250 136 F HA -0.180 4.346 4.527 -0.003 0.000 0.301 136 F C 2.373 178.001 175.800 -0.288 0.000 1.077 136 F CA 1.137 58.935 58.000 -0.337 0.000 1.348 136 F CB -0.758 38.184 39.000 -0.096 0.000 1.040 136 F HN 0.151 nan 8.300 nan 0.000 0.509 137 S N -1.425 114.234 115.700 -0.067 0.000 2.575 137 S HA 0.216 4.684 4.470 -0.003 0.000 0.237 137 S C 0.432 174.996 174.600 -0.060 0.000 0.975 137 S CA -0.192 57.983 58.200 -0.041 0.000 0.960 137 S CB -0.547 62.659 63.200 0.010 0.000 0.822 137 S HN 0.186 nan 8.310 nan 0.000 0.472 138 S N 1.109 116.730 115.700 -0.132 0.000 2.767 138 S HA 0.540 5.009 4.470 -0.003 0.000 0.300 138 S C 0.275 174.866 174.600 -0.014 0.000 1.123 138 S CA -0.908 57.274 58.200 -0.029 0.000 0.992 138 S CB 1.265 64.506 63.200 0.069 0.000 1.138 138 S HN 0.222 nan 8.310 nan 0.000 0.550 139 K N 0.021 120.468 120.400 0.079 0.000 2.358 139 K HA 0.349 4.667 4.320 -0.003 0.000 0.200 139 K C 0.649 177.367 176.600 0.196 0.000 1.030 139 K CA 0.006 56.355 56.287 0.103 0.000 1.097 139 K CB 0.448 32.993 32.500 0.075 0.000 0.862 139 K HN 0.716 nan 8.250 nan 0.000 0.534 140 A N 2.220 125.222 122.820 0.303 0.000 2.547 140 A HA -0.006 4.312 4.320 -0.003 0.000 0.233 140 A C -0.132 177.784 177.584 0.554 0.000 1.067 140 A CA 0.524 52.832 52.037 0.452 0.000 0.763 140 A CB 0.153 19.584 19.000 0.719 0.000 1.007 140 A HN 0.155 nan 8.150 nan 0.000 0.506 141 K N 0.526 121.192 120.400 0.444 0.000 2.138 141 K HA 0.588 4.906 4.320 -0.003 0.000 0.263 141 K C -1.261 175.656 176.600 0.529 0.000 0.965 141 K CA -0.523 56.032 56.287 0.446 0.000 0.868 141 K CB 1.922 34.520 32.500 0.164 0.000 1.083 141 K HN 0.376 nan 8.250 nan 0.000 0.443 142 V N 4.125 124.368 119.914 0.550 0.000 2.588 142 V HA 0.372 4.490 4.120 -0.003 0.000 0.304 142 V C -0.930 175.195 176.094 0.052 0.000 1.042 142 V CA -0.898 61.562 62.300 0.266 0.000 0.877 142 V CB 1.680 33.595 31.823 0.154 0.000 0.996 142 V HN 0.564 nan 8.190 nan 0.000 0.425 143 I N 5.237 125.755 120.570 -0.088 0.000 2.355 143 I HA 0.379 4.548 4.170 -0.003 0.000 0.288 143 I C -0.760 175.175 176.117 -0.303 0.000 0.999 143 I CA -0.343 60.787 61.300 -0.283 0.000 1.163 143 I CB 1.232 39.123 38.000 -0.181 0.000 1.316 143 I HN 0.582 nan 8.210 nan 0.000 0.454 144 Y N 7.411 127.420 120.300 -0.485 0.000 2.330 144 Y HA 0.675 5.223 4.550 -0.003 0.000 0.336 144 Y C -0.365 175.433 175.900 -0.171 0.000 1.036 144 Y CA -0.712 57.219 58.100 -0.282 0.000 1.125 144 Y CB 1.346 39.781 38.460 -0.042 0.000 1.194 144 Y HN 0.569 nan 8.280 nan 0.000 0.469 145 M N 5.853 125.120 119.600 -0.556 0.000 2.321 145 M HA 0.678 5.156 4.480 -0.003 0.000 0.315 145 M C -0.906 175.270 176.300 -0.206 0.000 1.052 145 M CA -0.447 54.665 55.300 -0.313 0.000 0.936 145 M CB 1.413 33.885 32.600 -0.215 0.000 1.639 145 M HN 0.846 nan 8.290 nan 0.000 0.433 146 G N 3.398 112.248 108.800 0.084 0.000 2.537 146 G HA2 0.763 4.721 3.960 -0.003 0.000 0.308 146 G HA3 0.763 4.721 3.960 -0.003 0.000 0.308 146 G C -1.889 173.218 174.900 0.346 0.000 1.237 146 G CA -0.753 44.573 45.100 0.378 0.000 0.968 146 G HN 0.807 nan 8.290 nan 0.000 0.481 147 R N 0.054 120.628 120.500 0.125 0.000 2.774 147 R HA 0.269 4.607 4.340 -0.003 0.000 0.272 147 R C -0.811 174.966 176.300 -0.872 0.000 1.000 147 R CA -0.892 55.138 56.100 -0.117 0.000 0.906 147 R CB 1.526 31.746 30.300 -0.134 0.000 1.227 147 R HN 0.556 nan 8.270 nan 0.000 0.468 148 N N 3.780 121.987 118.700 -0.822 0.000 2.374 148 N HA -0.036 4.702 4.740 -0.003 0.000 0.269 148 N C -1.629 173.207 175.510 -1.123 0.000 1.310 148 N CA -0.915 51.403 53.050 -1.220 0.000 0.877 148 N CB 1.051 39.231 38.487 -0.511 0.000 1.096 148 N HN 0.406 nan 8.380 nan 0.000 0.484 149 P HA -0.151 nan 4.420 nan 0.000 0.221 149 P C 0.751 177.472 177.300 -0.965 0.000 1.145 149 P CA 1.244 63.517 63.100 -1.379 0.000 0.795 149 P CB 0.359 30.886 31.700 -1.955 0.000 0.775 150 R N -0.149 119.681 120.500 -1.116 0.000 2.075 150 R HA -0.068 4.270 4.340 -0.003 0.000 0.232 150 R C 2.005 177.915 176.300 -0.650 0.000 1.126 150 R CA 1.366 56.738 56.100 -1.214 0.000 0.963 150 R CB -0.614 28.434 30.300 -2.086 0.000 0.858 150 R HN 0.156 nan 8.270 nan 0.000 0.435 151 D N 0.100 120.165 120.400 -0.558 0.000 2.224 151 D HA -0.070 4.569 4.640 -0.003 0.000 0.205 151 D C 1.852 177.960 176.300 -0.320 0.000 0.965 151 D CA 0.742 54.566 54.000 -0.293 0.000 0.852 151 D CB 0.111 40.765 40.800 -0.242 0.000 0.947 151 D HN -0.004 nan 8.370 nan 0.000 0.494 152 V N 0.496 120.158 119.914 -0.420 0.000 2.427 152 V HA -0.178 3.940 4.120 -0.003 0.000 0.248 152 V C 2.597 178.523 176.094 -0.279 0.000 1.051 152 V CA 0.865 62.982 62.300 -0.304 0.000 1.048 152 V CB -0.222 31.446 31.823 -0.258 0.000 0.666 152 V HN 0.054 nan 8.190 nan 0.000 0.456 153 V N -0.245 119.368 119.914 -0.501 0.000 2.295 153 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 153 V C 2.410 178.456 176.094 -0.081 0.000 1.049 153 V CA 1.987 63.992 62.300 -0.491 0.000 1.024 153 V CB -0.496 30.974 31.823 -0.589 0.000 0.648 153 V HN 0.402 nan 8.190 nan 0.000 0.447 154 V N -0.304 119.554 119.914 -0.093 0.000 2.261 154 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 154 V C 2.688 178.752 176.094 -0.049 0.000 1.047 154 V CA 2.387 64.629 62.300 -0.096 0.000 1.015 154 V CB -0.803 30.919 31.823 -0.168 0.000 0.642 154 V HN 0.620 nan 8.190 nan 0.000 0.446 155 S N -0.127 115.524 115.700 -0.081 0.000 2.370 155 S HA -0.206 4.262 4.470 -0.003 0.000 0.226 155 S C 1.933 176.510 174.600 -0.037 0.000 1.033 155 S CA 2.022 60.179 58.200 -0.073 0.000 1.011 155 S CB -0.370 62.732 63.200 -0.163 0.000 0.852 155 S HN 0.424 nan 8.310 nan 0.000 0.457 156 L N 0.458 121.676 121.223 -0.009 0.000 2.156 156 L HA 0.105 4.443 4.340 -0.003 0.000 0.208 156 L C 1.924 178.752 176.870 -0.071 0.000 1.095 156 L CA 1.775 56.661 54.840 0.078 0.000 0.770 156 L CB -1.014 41.202 42.059 0.261 0.000 0.914 156 L HN 0.546 nan 8.230 nan 0.000 0.439 157 Y N -0.796 119.284 120.300 -0.366 0.000 2.114 157 Y HA -0.274 4.274 4.550 -0.004 0.000 0.284 157 Y C 2.676 178.255 175.900 -0.535 0.000 1.143 157 Y CA 2.140 59.757 58.100 -0.805 0.000 1.135 157 Y CB -0.197 37.833 38.460 -0.717 0.000 0.980 157 Y HN 0.313 nan 8.280 nan 0.000 0.499 158 H N -1.619 117.307 119.070 -0.241 0.000 2.326 158 H HA -0.194 4.359 4.556 -0.004 0.000 0.301 158 H C 2.049 177.241 175.328 -0.227 0.000 1.081 158 H CA 1.878 57.781 56.048 -0.242 0.000 1.334 158 H CB -1.085 28.626 29.762 -0.085 0.000 1.385 158 H HN 0.500 nan 8.280 nan 0.000 0.504 159 Y N 2.226 122.424 120.300 -0.170 0.000 2.193 159 Y HA -0.254 4.296 4.550 -0.001 0.000 0.285 159 Y C 2.555 178.316 175.900 -0.232 0.000 1.166 159 Y CA 1.469 59.435 58.100 -0.223 0.000 1.181 159 Y CB -0.317 37.970 38.460 -0.288 0.000 0.976 159 Y HN 0.008 nan 8.280 nan 0.000 0.520 160 S N 0.122 115.617 115.700 -0.342 0.000 2.399 160 S HA -0.194 4.275 4.470 -0.003 0.000 0.231 160 S C 1.813 176.162 174.600 -0.417 0.000 1.022 160 S CA 1.566 59.520 58.200 -0.410 0.000 0.983 160 S CB -0.246 62.741 63.200 -0.355 0.000 0.803 160 S HN 0.488 nan 8.310 nan 0.000 0.480 161 K N 1.068 121.219 120.400 -0.415 0.000 2.148 161 K HA 0.012 4.330 4.320 -0.003 0.000 0.204 161 K C 1.912 178.349 176.600 -0.272 0.000 1.050 161 K CA 1.284 57.373 56.287 -0.330 0.000 0.942 161 K CB -0.232 32.083 32.500 -0.310 0.000 0.724 161 K HN 0.591 nan 8.250 nan 0.000 0.446 162 I N -3.365 117.025 120.570 -0.301 0.000 4.057 162 I HA 0.252 4.420 4.170 -0.003 0.000 0.334 162 I C 0.313 176.213 176.117 -0.361 0.000 1.308 162 I CA -0.458 60.680 61.300 -0.269 0.000 1.125 162 I CB 0.456 38.344 38.000 -0.186 0.000 1.034 162 I HN -0.225 nan 8.210 nan 0.000 0.401 163 A N 1.782 124.275 122.820 -0.546 0.000 2.302 163 A HA 0.580 4.899 4.320 -0.003 0.000 0.295 163 A C 1.428 178.799 177.584 -0.355 0.000 1.235 163 A CA 0.178 51.853 52.037 -0.605 0.000 0.876 163 A CB 0.534 18.852 19.000 -1.136 0.000 1.133 163 A HN 0.456 nan 8.150 nan 0.000 0.533 164 G N 1.578 110.226 108.800 -0.254 0.000 2.442 164 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.219 164 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.219 164 G C 1.396 176.206 174.900 -0.150 0.000 1.141 164 G CA 1.071 46.062 45.100 -0.180 0.000 0.763 164 G HN 0.852 nan 8.290 nan 0.000 0.554 165 Q N 0.125 119.848 119.800 -0.128 0.000 2.297 165 Q HA 0.092 4.430 4.340 -0.003 0.000 0.204 165 Q C 0.967 176.902 176.000 -0.107 0.000 0.962 165 Q CA 0.353 56.116 55.803 -0.066 0.000 0.879 165 Q CB -0.354 28.400 28.738 0.028 0.000 0.947 165 Q HN 0.391 nan 8.270 nan 0.000 0.462 166 L N 2.048 123.176 121.223 -0.158 0.000 2.334 166 L HA 0.370 4.708 4.340 -0.003 0.000 0.277 166 L C 0.332 177.068 176.870 -0.223 0.000 1.075 166 L CA -0.659 54.071 54.840 -0.184 0.000 0.804 166 L CB 1.339 43.317 42.059 -0.134 0.000 1.174 166 L HN 0.000 nan 8.230 nan 0.000 0.438 167 K N 1.329 121.569 120.400 -0.266 0.000 2.219 167 K HA 0.048 4.366 4.320 -0.003 0.000 0.258 167 K C -0.360 176.163 176.600 -0.128 0.000 1.008 167 K CA -0.497 55.674 56.287 -0.192 0.000 0.928 167 K CB 0.776 33.161 32.500 -0.191 0.000 0.983 167 K HN 0.503 nan 8.250 nan 0.000 0.484 168 D N 1.959 122.289 120.400 -0.116 0.000 2.443 168 D HA 0.006 4.644 4.640 -0.003 0.000 0.239 168 D C -1.669 174.584 176.300 -0.079 0.000 1.136 168 D CA -1.174 52.746 54.000 -0.134 0.000 0.879 168 D CB 1.044 41.779 40.800 -0.108 0.000 1.195 168 D HN 0.275 nan 8.370 nan 0.000 0.443 169 P HA 0.101 nan 4.420 nan 0.000 0.217 169 P C 0.493 177.889 177.300 0.159 0.000 1.150 169 P CA 1.050 64.097 63.100 -0.088 0.000 0.832 169 P CB -0.008 31.294 31.700 -0.664 0.000 0.787 170 G N -1.129 107.716 108.800 0.074 0.000 2.484 170 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.225 170 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.225 170 G C -0.196 174.820 174.900 0.195 0.000 1.250 170 G CA -0.157 45.017 45.100 0.123 0.000 0.926 170 G HN 0.471 nan 8.290 nan 0.000 0.581 171 T N -0.270 114.380 114.554 0.160 0.000 2.899 171 T HA 0.570 4.918 4.350 -0.003 0.000 0.295 171 T C -1.075 173.681 174.700 0.093 0.000 1.033 171 T CA -0.395 61.778 62.100 0.120 0.000 1.084 171 T CB 1.714 70.614 68.868 0.054 0.000 0.979 171 T HN 0.334 nan 8.240 nan 0.000 0.532 172 P HA -0.123 nan 4.420 nan 0.000 0.216 172 P C 1.068 178.270 177.300 -0.164 0.000 1.153 172 P CA 1.253 64.118 63.100 -0.392 0.000 0.858 172 P CB 0.010 31.450 31.700 -0.433 0.000 0.789 173 D N -1.676 118.668 120.400 -0.093 0.000 2.144 173 D HA -0.194 4.444 4.640 -0.003 0.000 0.200 173 D C 2.062 178.364 176.300 0.003 0.000 0.978 173 D CA 0.875 54.840 54.000 -0.060 0.000 0.833 173 D CB -0.207 40.569 40.800 -0.041 0.000 0.961 173 D HN -0.070 nan 8.370 nan 0.000 0.470 174 Q N -0.625 119.209 119.800 0.056 0.000 2.123 174 Q HA -0.063 4.275 4.340 -0.003 0.000 0.199 174 Q C 1.708 177.787 176.000 0.131 0.000 0.966 174 Q CA 1.103 56.957 55.803 0.085 0.000 0.845 174 Q CB -0.629 28.169 28.738 0.100 0.000 0.907 174 Q HN 0.473 nan 8.270 nan 0.000 0.439 175 F N -0.279 119.700 119.950 0.049 0.000 2.186 175 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 175 F C 1.641 177.492 175.800 0.085 0.000 1.090 175 F CA 0.951 59.011 58.000 0.100 0.000 1.307 175 F CB -0.076 39.035 39.000 0.185 0.000 1.019 175 F HN 0.279 nan 8.300 nan 0.000 0.489 176 L N 0.967 122.179 121.223 -0.018 0.000 2.093 176 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 176 L C 2.317 179.187 176.870 0.000 0.000 1.085 176 L CA 1.665 56.457 54.840 -0.080 0.000 0.755 176 L CB -0.725 41.246 42.059 -0.147 0.000 0.904 176 L HN 0.034 nan 8.230 nan 0.000 0.435 177 R N -0.527 119.970 120.500 -0.004 0.000 2.075 177 R HA -0.110 4.228 4.340 -0.003 0.000 0.232 177 R C 1.860 178.155 176.300 -0.007 0.000 1.126 177 R CA 1.371 57.480 56.100 0.014 0.000 0.963 177 R CB -0.471 29.837 30.300 0.014 0.000 0.858 177 R HN 0.400 nan 8.270 nan 0.000 0.435 178 D N 0.358 120.726 120.400 -0.053 0.000 2.117 178 D HA -0.172 4.466 4.640 -0.003 0.000 0.197 178 D C 1.548 177.780 176.300 -0.113 0.000 0.987 178 D CA 0.998 54.948 54.000 -0.084 0.000 0.829 178 D CB -0.275 40.468 40.800 -0.096 0.000 0.961 178 D HN 0.069 nan 8.370 nan 0.000 0.460 179 F N 1.338 121.083 119.950 -0.341 0.000 2.069 179 F HA -0.132 4.393 4.527 -0.003 0.000 0.298 179 F C 2.154 177.914 175.800 -0.067 0.000 1.113 179 F CA 1.185 59.030 58.000 -0.259 0.000 1.214 179 F CB -0.293 38.517 39.000 -0.316 0.000 0.978 179 F HN -0.121 nan 8.300 nan 0.000 0.474 180 L N 0.283 121.588 121.223 0.137 0.000 2.191 180 L HA -0.194 4.144 4.340 -0.003 0.000 0.212 180 L C 2.474 179.363 176.870 0.032 0.000 1.103 180 L CA 1.647 56.565 54.840 0.130 0.000 0.769 180 L CB -1.059 41.083 42.059 0.138 0.000 0.908 180 L HN 0.234 nan 8.230 nan 0.000 0.438 181 K N -0.144 120.241 120.400 -0.026 0.000 2.374 181 K HA 0.346 4.664 4.320 -0.003 0.000 0.196 181 K C 1.361 177.917 176.600 -0.073 0.000 1.023 181 K CA 0.560 56.823 56.287 -0.040 0.000 1.103 181 K CB -0.246 32.233 32.500 -0.035 0.000 0.848 181 K HN 0.433 nan 8.250 nan 0.000 0.528 182 G N 1.074 109.794 108.800 -0.133 0.000 2.160 182 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.251 182 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.251 182 G C 0.132 174.939 174.900 -0.155 0.000 1.008 182 G CA 0.263 45.270 45.100 -0.156 0.000 0.724 182 G HN 0.452 nan 8.290 nan 0.000 0.514 183 E N 0.081 120.193 120.200 -0.147 0.000 2.422 183 E HA 0.387 4.735 4.350 -0.003 0.000 0.267 183 E C 0.896 177.377 176.600 -0.199 0.000 1.466 183 E CA 0.637 56.946 56.400 -0.152 0.000 1.767 183 E CB -0.045 29.606 29.700 -0.082 0.000 1.471 183 E HN 1.088 nan 8.360 nan 0.000 0.446 184 V N -2.540 117.218 119.914 -0.260 0.000 3.182 184 V HA 0.391 4.509 4.120 -0.003 0.000 0.308 184 V C -0.155 175.677 176.094 -0.436 0.000 1.240 184 V CA -1.670 60.475 62.300 -0.258 0.000 1.063 184 V CB 1.548 33.371 31.823 -0.000 0.000 1.076 184 V HN 0.200 nan 8.190 nan 0.000 0.446 185 Q N 0.294 119.864 119.800 -0.383 0.000 2.304 185 Q HA 0.281 4.619 4.340 -0.003 0.000 0.301 185 Q C -0.460 175.310 176.000 -0.383 0.000 1.063 185 Q CA 0.371 55.886 55.803 -0.480 0.000 0.947 185 Q CB -0.198 28.456 28.738 -0.140 0.000 1.201 185 Q HN 1.042 nan 8.270 nan 0.000 0.389 186 F N 0.977 120.547 119.950 -0.634 0.000 2.840 186 F HA -0.263 4.262 4.527 -0.003 0.000 0.310 186 F C 1.099 176.803 175.800 -0.160 0.000 0.688 186 F CA 1.478 59.182 58.000 -0.494 0.000 1.286 186 F CB -1.968 36.782 39.000 -0.417 0.000 1.612 186 F HN 1.323 nan 8.300 nan 0.000 0.335 187 G N -0.052 108.683 108.800 -0.108 0.000 2.601 187 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.252 187 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.252 187 G C 0.048 175.002 174.900 0.090 0.000 1.294 187 G CA -0.090 45.001 45.100 -0.015 0.000 0.912 187 G HN 1.323 nan 8.290 nan 0.000 0.574 188 S N -0.498 115.213 115.700 0.019 0.000 2.533 188 S HA 0.222 4.690 4.470 -0.003 0.000 0.282 188 S C 1.035 175.525 174.600 -0.185 0.000 1.304 188 S CA 1.003 59.153 58.200 -0.083 0.000 1.063 188 S CB 0.316 63.522 63.200 0.010 0.000 0.881 188 S HN 1.192 nan 8.310 nan 0.000 0.493 189 W N 6.001 126.775 121.300 -0.877 0.000 2.381 189 W HA -0.067 4.592 4.660 -0.002 0.000 0.301 189 W C 1.131 177.283 176.519 -0.612 0.000 1.205 189 W CA 1.148 57.733 57.345 -1.266 0.000 1.285 189 W CB -0.475 28.119 29.460 -1.443 0.000 1.133 189 W HN 0.876 nan 8.180 nan 0.000 0.521 190 F N 1.238 121.137 119.950 -0.085 0.000 2.069 190 F HA -0.268 4.258 4.527 -0.003 0.000 0.298 190 F C 2.328 177.984 175.800 -0.239 0.000 1.113 190 F CA 1.876 59.778 58.000 -0.164 0.000 1.214 190 F CB -1.073 37.891 39.000 -0.059 0.000 0.978 190 F HN -0.202 nan 8.300 nan 0.000 0.474 191 D N -1.258 119.171 120.400 0.048 0.000 2.117 191 D HA -0.193 4.445 4.640 -0.003 0.000 0.197 191 D C 2.154 178.438 176.300 -0.025 0.000 0.987 191 D CA 1.244 55.244 54.000 0.000 0.000 0.829 191 D CB -0.750 40.064 40.800 0.023 0.000 0.961 191 D HN 0.304 nan 8.370 nan 0.000 0.460 192 H N 0.683 119.699 119.070 -0.090 0.000 2.251 192 H HA -0.098 4.456 4.556 -0.002 0.000 0.294 192 H C 2.331 177.658 175.328 -0.001 0.000 1.078 192 H CA 1.279 57.355 56.048 0.046 0.000 1.246 192 H CB -0.485 29.345 29.762 0.114 0.000 1.358 192 H HN 0.155 nan 8.280 nan 0.000 0.488 193 I N 0.619 121.107 120.570 -0.137 0.000 2.394 193 I HA -0.216 3.952 4.170 -0.003 0.000 0.251 193 I C 2.285 178.270 176.117 -0.219 0.000 1.136 193 I CA 1.069 62.238 61.300 -0.218 0.000 1.425 193 I CB -0.126 37.528 38.000 -0.577 0.000 1.079 193 I HN 0.202 nan 8.210 nan 0.000 0.425 194 K N 0.402 120.687 120.400 -0.192 0.000 2.057 194 K HA -0.114 4.204 4.320 -0.003 0.000 0.207 194 K C 2.021 178.525 176.600 -0.160 0.000 1.049 194 K CA 1.397 57.606 56.287 -0.130 0.000 0.931 194 K CB -0.471 31.977 32.500 -0.087 0.000 0.714 194 K HN 0.495 nan 8.250 nan 0.000 0.440 195 G N 0.447 109.139 108.800 -0.181 0.000 2.433 195 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.216 195 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.216 195 G C 1.083 175.762 174.900 -0.367 0.000 1.186 195 G CA 0.565 45.505 45.100 -0.265 0.000 0.779 195 G HN 0.346 nan 8.290 nan 0.000 0.543 196 W N 0.730 121.837 121.300 -0.322 0.000 2.374 196 W HA 0.143 4.801 4.660 -0.003 0.000 0.288 196 W C 2.396 178.663 176.519 -0.420 0.000 1.218 196 W CA 0.184 57.292 57.345 -0.395 0.000 1.245 196 W CB -0.110 28.912 29.460 -0.730 0.000 1.126 196 W HN 0.067 nan 8.180 nan 0.000 0.545 197 L N 0.146 121.250 121.223 -0.199 0.000 2.549 197 L HA -0.081 4.257 4.340 -0.003 0.000 0.229 197 L C 1.943 178.672 176.870 -0.235 0.000 1.158 197 L CA 0.770 55.490 54.840 -0.200 0.000 0.842 197 L CB -0.624 41.309 42.059 -0.210 0.000 0.952 197 L HN -0.023 nan 8.230 nan 0.000 0.452 198 R N -0.425 119.918 120.500 -0.261 0.000 2.328 198 R HA -0.034 4.304 4.340 -0.003 0.000 0.207 198 R C 1.657 177.788 176.300 -0.282 0.000 1.056 198 R CA 0.635 56.589 56.100 -0.242 0.000 1.016 198 R CB 0.007 30.163 30.300 -0.241 0.000 0.872 198 R HN 0.306 nan 8.270 nan 0.000 0.471 199 M N 0.218 119.534 119.600 -0.473 0.000 2.502 199 M HA 0.057 4.535 4.480 -0.003 0.000 0.243 199 M C 0.413 176.390 176.300 -0.539 0.000 1.130 199 M CA 0.253 55.188 55.300 -0.609 0.000 1.055 199 M CB -0.181 31.774 32.600 -1.073 0.000 1.457 199 M HN -0.126 nan 8.290 nan 0.000 0.488 200 K N 0.799 121.001 120.400 -0.329 0.000 2.511 200 K HA 0.158 4.477 4.320 -0.003 0.000 0.280 200 K C 1.120 177.755 176.600 0.059 0.000 1.008 200 K CA 1.199 57.517 56.287 0.051 0.000 1.050 200 K CB 0.253 32.786 32.500 0.054 0.000 0.889 200 K HN 0.462 nan 8.250 nan 0.000 0.484 201 G N 3.279 112.177 108.800 0.163 0.000 2.436 201 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.204 201 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.204 201 G C -0.567 174.428 174.900 0.158 0.000 1.026 201 G CA -0.462 44.712 45.100 0.122 0.000 0.658 201 G HN 0.553 nan 8.290 nan 0.000 0.499 202 K N 1.528 122.040 120.400 0.186 0.000 2.382 202 K HA 0.321 4.639 4.320 -0.003 0.000 0.275 202 K C 0.729 177.521 176.600 0.320 0.000 1.009 202 K CA 0.507 56.928 56.287 0.224 0.000 0.970 202 K CB 0.883 33.530 32.500 0.244 0.000 0.934 202 K HN 0.470 nan 8.250 nan 0.000 0.479 203 D N 0.411 120.973 120.400 0.270 0.000 2.347 203 D HA -0.142 4.496 4.640 -0.003 0.000 0.215 203 D C 0.643 177.194 176.300 0.419 0.000 0.976 203 D CA 0.504 54.687 54.000 0.304 0.000 0.884 203 D CB -0.109 40.805 40.800 0.190 0.000 0.915 203 D HN 0.494 nan 8.370 nan 0.000 0.526 204 N N 0.126 119.090 118.700 0.440 0.000 2.376 204 N HA 0.083 4.821 4.740 -0.003 0.000 0.249 204 N C -0.979 175.032 175.510 0.835 0.000 1.140 204 N CA -0.598 52.754 53.050 0.503 0.000 0.870 204 N CB -0.321 38.380 38.487 0.357 0.000 1.124 204 N HN 0.222 nan 8.380 nan 0.000 0.505 205 F N 0.534 120.872 119.950 0.647 0.000 2.574 205 F HA 0.585 5.110 4.527 -0.003 0.000 0.313 205 F C -1.981 173.831 175.800 0.020 0.000 1.130 205 F CA -1.257 56.988 58.000 0.408 0.000 0.936 205 F CB 1.585 40.812 39.000 0.379 0.000 1.219 205 F HN -0.072 nan 8.300 nan 0.000 0.445 206 L N 7.408 127.997 121.223 -1.057 0.000 2.409 206 L HA 0.588 4.926 4.340 -0.003 0.000 0.272 206 L C -2.173 174.212 176.870 -0.809 0.000 0.980 206 L CA -0.586 53.644 54.840 -1.017 0.000 0.826 206 L CB 1.527 42.631 42.059 -1.592 0.000 1.268 206 L HN 0.563 nan 8.230 nan 0.000 0.407 207 F N 6.683 126.342 119.950 -0.485 0.000 2.411 207 F HA 0.742 5.267 4.527 -0.003 0.000 0.352 207 F C -0.921 174.843 175.800 -0.059 0.000 1.123 207 F CA -0.580 57.325 58.000 -0.160 0.000 1.044 207 F CB 0.941 40.031 39.000 0.150 0.000 1.135 207 F HN 0.517 nan 8.300 nan 0.000 0.461 208 I N 4.597 124.726 120.570 -0.734 0.000 2.994 208 I HA 0.549 4.718 4.170 -0.003 0.000 0.306 208 I C -1.042 174.727 176.117 -0.581 0.000 1.195 208 I CA -0.474 60.475 61.300 -0.584 0.000 1.001 208 I CB 2.611 40.401 38.000 -0.349 0.000 1.244 208 I HN 0.723 nan 8.210 nan 0.000 0.437 209 T N 1.247 115.612 114.554 -0.315 0.000 2.912 209 T HA 0.278 4.626 4.350 -0.003 0.000 0.288 209 T C 0.580 175.308 174.700 0.047 0.000 1.030 209 T CA -0.392 61.686 62.100 -0.037 0.000 1.020 209 T CB 1.253 70.235 68.868 0.191 0.000 1.056 209 T HN 0.645 nan 8.240 nan 0.000 0.480 210 Y N 1.596 121.938 120.300 0.069 0.000 2.193 210 Y HA -0.164 4.384 4.550 -0.003 0.000 0.285 210 Y C 2.144 178.126 175.900 0.138 0.000 1.166 210 Y CA 2.088 60.254 58.100 0.109 0.000 1.181 210 Y CB -0.228 38.347 38.460 0.192 0.000 0.976 210 Y HN 0.801 nan 8.280 nan 0.000 0.520 211 E N 0.326 120.719 120.200 0.322 0.000 2.110 211 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 211 E C 2.033 178.675 176.600 0.069 0.000 0.988 211 E CA 1.741 58.284 56.400 0.237 0.000 0.804 211 E CB -0.175 29.724 29.700 0.333 0.000 0.745 211 E HN 0.632 nan 8.360 nan 0.000 0.458 212 E N -0.287 119.919 120.200 0.009 0.000 2.072 212 E HA -0.130 4.219 4.350 -0.003 0.000 0.191 212 E C 1.709 178.222 176.600 -0.145 0.000 0.985 212 E CA 0.547 56.912 56.400 -0.058 0.000 0.801 212 E CB -0.018 29.634 29.700 -0.081 0.000 0.750 212 E HN 0.096 nan 8.360 nan 0.000 0.452 213 L N 1.078 122.121 121.223 -0.300 0.000 2.131 213 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 213 L C 2.291 179.013 176.870 -0.245 0.000 1.092 213 L CA 1.478 56.011 54.840 -0.511 0.000 0.759 213 L CB -0.345 40.968 42.059 -1.244 0.000 0.903 213 L HN 0.093 nan 8.230 nan 0.000 0.435 214 Q N -0.951 118.790 119.800 -0.098 0.000 2.172 214 Q HA -0.197 4.142 4.340 -0.003 0.000 0.200 214 Q C 2.159 178.193 176.000 0.057 0.000 0.964 214 Q CA 1.128 56.985 55.803 0.091 0.000 0.855 214 Q CB -0.021 28.751 28.738 0.057 0.000 0.918 214 Q HN 0.624 nan 8.270 nan 0.000 0.444 215 Q N 0.304 120.116 119.800 0.021 0.000 2.137 215 Q HA -0.112 4.227 4.340 -0.003 0.000 0.198 215 Q C -0.295 175.713 176.000 0.013 0.000 0.960 215 Q CA 1.055 56.873 55.803 0.025 0.000 0.847 215 Q CB 0.496 29.249 28.738 0.025 0.000 0.915 215 Q HN 0.032 nan 8.270 nan 0.000 0.448 216 D N -0.376 120.018 120.400 -0.011 0.000 2.411 216 D HA 0.040 4.678 4.640 -0.003 0.000 0.239 216 D C -0.091 176.185 176.300 -0.040 0.000 1.307 216 D CA -0.221 53.772 54.000 -0.012 0.000 0.930 216 D CB 0.777 41.569 40.800 -0.013 0.000 1.395 216 D HN 0.162 nan 8.370 nan 0.000 0.536 217 L N 3.118 124.332 121.223 -0.015 0.000 2.056 217 L HA -0.010 4.328 4.340 -0.003 0.000 0.207 217 L C 2.097 178.945 176.870 -0.037 0.000 1.078 217 L CA 2.037 56.854 54.840 -0.038 0.000 0.749 217 L CB -0.572 41.531 42.059 0.073 0.000 0.901 217 L HN 0.623 nan 8.230 nan 0.000 0.433 218 Q N -0.866 118.930 119.800 -0.006 0.000 2.050 218 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 218 Q C 2.062 178.050 176.000 -0.019 0.000 0.980 218 Q CA 1.770 57.571 55.803 -0.004 0.000 0.840 218 Q CB -0.510 28.233 28.738 0.007 0.000 0.898 218 Q HN 0.606 nan 8.270 nan 0.000 0.424 219 G N -0.077 108.710 108.800 -0.022 0.000 2.440 219 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 219 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 219 G C 1.508 176.382 174.900 -0.045 0.000 1.154 219 G CA 1.029 46.114 45.100 -0.025 0.000 0.767 219 G HN 0.388 nan 8.290 nan 0.000 0.552 220 S N -0.061 115.591 115.700 -0.079 0.000 2.368 220 S HA -0.100 4.369 4.470 -0.003 0.000 0.225 220 S C 2.497 177.036 174.600 -0.101 0.000 1.030 220 S CA 1.118 59.247 58.200 -0.118 0.000 0.999 220 S CB -0.234 62.843 63.200 -0.204 0.000 0.844 220 S HN 0.192 nan 8.310 nan 0.000 0.459 221 V N 2.111 121.975 119.914 -0.084 0.000 2.407 221 V HA -0.195 3.923 4.120 -0.003 0.000 0.248 221 V C 2.290 178.371 176.094 -0.020 0.000 1.055 221 V CA 1.677 63.946 62.300 -0.053 0.000 1.049 221 V CB -0.708 31.098 31.823 -0.028 0.000 0.662 221 V HN 0.518 nan 8.190 nan 0.000 0.455 222 E N -0.098 120.094 120.200 -0.013 0.000 2.106 222 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 222 E C 2.459 179.068 176.600 0.015 0.000 0.984 222 E CA 1.024 57.426 56.400 0.004 0.000 0.806 222 E CB -0.193 29.509 29.700 0.004 0.000 0.750 222 E HN 0.557 nan 8.360 nan 0.000 0.458 223 R N 0.488 120.990 120.500 0.003 0.000 2.075 223 R HA -0.064 4.274 4.340 -0.003 0.000 0.232 223 R C 2.367 178.700 176.300 0.055 0.000 1.126 223 R CA 1.052 57.163 56.100 0.019 0.000 0.963 223 R CB -0.244 30.045 30.300 -0.019 0.000 0.858 223 R HN 0.208 nan 8.270 nan 0.000 0.435 224 I N -0.091 120.495 120.570 0.025 0.000 2.546 224 I HA -0.264 3.904 4.170 -0.003 0.000 0.255 224 I C 2.148 178.334 176.117 0.114 0.000 1.163 224 I CA 0.641 61.985 61.300 0.074 0.000 1.457 224 I CB -0.226 37.775 38.000 0.002 0.000 1.092 224 I HN 0.249 nan 8.210 nan 0.000 0.434 225 C N 0.842 120.181 119.300 0.064 0.000 2.466 225 C HA -0.020 4.438 4.460 -0.003 0.000 0.278 225 C C 3.015 178.039 174.990 0.056 0.000 1.288 225 C CA 0.994 60.041 59.018 0.048 0.000 1.722 225 C CB -1.519 26.238 27.740 0.028 0.000 2.017 225 C HN 0.636 nan 8.230 nan 0.000 0.488 226 G N -0.093 108.751 108.800 0.073 0.000 2.433 226 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.216 226 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.216 226 G C 1.423 176.385 174.900 0.104 0.000 1.186 226 G CA 0.900 46.046 45.100 0.076 0.000 0.779 226 G HN 0.446 nan 8.290 nan 0.000 0.543 227 F N 1.271 121.228 119.950 0.012 0.000 2.120 227 F HA -0.012 4.513 4.527 -0.003 0.000 0.300 227 F C 2.263 178.080 175.800 0.029 0.000 1.095 227 F CA 1.262 59.276 58.000 0.023 0.000 1.249 227 F CB -0.139 38.867 39.000 0.010 0.000 0.995 227 F HN 0.049 nan 8.300 nan 0.000 0.480 228 L N -0.378 120.795 121.223 -0.085 0.000 2.492 228 L HA 0.194 4.533 4.340 -0.003 0.000 0.223 228 L C 1.550 178.345 176.870 -0.124 0.000 1.132 228 L CA 0.602 55.340 54.840 -0.170 0.000 0.850 228 L CB -0.974 41.070 42.059 -0.024 0.000 0.966 228 L HN 0.380 nan 8.230 nan 0.000 0.454 229 G N 1.526 110.282 108.800 -0.074 0.000 2.225 229 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.264 229 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.264 229 G C 0.137 175.020 174.900 -0.029 0.000 1.060 229 G CA -0.164 44.907 45.100 -0.048 0.000 0.833 229 G HN 0.438 nan 8.290 nan 0.000 0.498 230 R N 0.290 120.782 120.500 -0.014 0.000 2.585 230 R HA 0.315 4.653 4.340 -0.003 0.000 0.278 230 R C -2.693 173.609 176.300 0.002 0.000 1.663 230 R CA -1.598 54.496 56.100 -0.008 0.000 1.592 230 R CB 1.573 31.868 30.300 -0.009 0.000 1.200 230 R HN 0.185 nan 8.270 nan 0.000 0.611 231 P HA 0.081 nan 4.420 nan 0.000 0.269 231 P C -0.674 176.629 177.300 0.006 0.000 1.215 231 P CA 0.056 63.159 63.100 0.007 0.000 0.780 231 P CB 0.807 32.510 31.700 0.005 0.000 0.898 232 L N 0.884 122.112 121.223 0.009 0.000 2.422 232 L HA 0.573 4.911 4.340 -0.003 0.000 0.264 232 L C 0.830 177.706 176.870 0.010 0.000 0.984 232 L CA -1.026 53.820 54.840 0.010 0.000 0.819 232 L CB 2.186 44.254 42.059 0.014 0.000 1.330 232 L HN 0.423 nan 8.230 nan 0.000 0.410 233 G N -0.107 108.699 108.800 0.009 0.000 2.634 233 G HA2 0.368 4.326 3.960 -0.003 0.000 0.255 233 G HA3 0.368 4.326 3.960 -0.003 0.000 0.255 233 G C 0.844 175.752 174.900 0.012 0.000 1.205 233 G CA 0.334 45.439 45.100 0.009 0.000 0.884 233 G HN 0.755 nan 8.290 nan 0.000 0.549 234 K N -0.288 120.119 120.400 0.011 0.000 2.160 234 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 234 K C 2.022 178.631 176.600 0.015 0.000 1.047 234 K CA 2.199 58.493 56.287 0.012 0.000 0.930 234 K CB -0.565 31.941 32.500 0.010 0.000 0.720 234 K HN 0.634 nan 8.250 nan 0.000 0.450 235 E N -0.164 120.046 120.200 0.015 0.000 2.006 235 E HA -0.029 4.320 4.350 -0.003 0.000 0.192 235 E C 2.551 179.167 176.600 0.027 0.000 0.993 235 E CA 1.278 57.690 56.400 0.019 0.000 0.808 235 E CB -0.677 29.033 29.700 0.016 0.000 0.764 235 E HN 0.559 nan 8.360 nan 0.000 0.449 236 A N 1.861 124.697 122.820 0.025 0.000 1.940 236 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 236 A C 2.321 179.929 177.584 0.039 0.000 1.176 236 A CA 1.150 53.206 52.037 0.032 0.000 0.631 236 A CB -0.784 18.230 19.000 0.022 0.000 0.814 236 A HN 0.232 nan 8.150 nan 0.000 0.446 237 L N -0.660 120.581 121.223 0.030 0.000 1.970 237 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 237 L C 2.649 179.541 176.870 0.036 0.000 1.071 237 L CA 1.754 56.612 54.840 0.030 0.000 0.751 237 L CB -0.874 41.197 42.059 0.021 0.000 0.889 237 L HN 0.452 nan 8.230 nan 0.000 0.432 238 G N -1.534 107.285 108.800 0.031 0.000 2.475 238 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.220 238 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.220 238 G C 1.726 176.650 174.900 0.040 0.000 1.125 238 G CA 1.070 46.187 45.100 0.029 0.000 0.755 238 G HN 0.467 nan 8.290 nan 0.000 0.565 239 S N -0.532 115.207 115.700 0.064 0.000 2.355 239 S HA -0.083 4.385 4.470 -0.003 0.000 0.222 239 S C 2.540 177.242 174.600 0.169 0.000 1.031 239 S CA 1.354 59.629 58.200 0.123 0.000 0.993 239 S CB -0.322 62.962 63.200 0.139 0.000 0.859 239 S HN 0.130 nan 8.310 nan 0.000 0.453 240 V N 1.758 121.743 119.914 0.119 0.000 2.324 240 V HA -0.165 3.953 4.120 -0.003 0.000 0.250 240 V C 2.479 178.644 176.094 0.119 0.000 1.060 240 V CA 1.974 64.342 62.300 0.114 0.000 1.042 240 V CB -0.790 31.074 31.823 0.069 0.000 0.650 240 V HN 0.424 nan 8.190 nan 0.000 0.450 241 V N 0.121 120.086 119.914 0.085 0.000 2.261 241 V HA -0.261 3.858 4.120 -0.003 0.000 0.246 241 V C 2.709 178.846 176.094 0.071 0.000 1.047 241 V CA 2.069 64.418 62.300 0.081 0.000 1.015 241 V CB -1.206 30.649 31.823 0.053 0.000 0.642 241 V HN 0.567 nan 8.190 nan 0.000 0.446 242 A N -0.866 121.962 122.820 0.013 0.000 1.883 242 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 242 A C 2.085 179.586 177.584 -0.138 0.000 1.186 242 A CA 1.987 53.969 52.037 -0.091 0.000 0.624 242 A CB -0.823 18.063 19.000 -0.190 0.000 0.822 242 A HN 0.688 nan 8.150 nan 0.000 0.444 243 H N -0.605 118.482 119.070 0.028 0.000 2.547 243 H HA 0.096 4.650 4.556 -0.003 0.000 0.272 243 H C 1.719 177.065 175.328 0.030 0.000 0.989 243 H CA 1.141 57.197 56.048 0.013 0.000 1.214 243 H CB 0.134 29.897 29.762 0.002 0.000 1.389 243 H HN 0.461 nan 8.280 nan 0.000 0.577 244 S N 0.062 115.870 115.700 0.180 0.000 2.524 244 S HA 0.004 4.472 4.470 -0.003 0.000 0.216 244 S C 0.900 175.632 174.600 0.220 0.000 0.987 244 S CA -0.009 58.341 58.200 0.250 0.000 0.909 244 S CB 0.276 63.682 63.200 0.343 0.000 0.781 244 S HN 0.271 nan 8.310 nan 0.000 0.521 245 T N 2.278 116.903 114.554 0.118 0.000 2.932 245 T HA 0.078 4.427 4.350 -0.003 0.000 0.312 245 T C 0.806 175.471 174.700 -0.057 0.000 1.071 245 T CA -0.169 61.965 62.100 0.056 0.000 1.128 245 T CB 0.235 69.128 68.868 0.042 0.000 0.984 245 T HN 0.205 nan 8.240 nan 0.000 0.549 246 F N 2.702 122.498 119.950 -0.257 0.000 2.065 246 F HA -0.232 4.293 4.527 -0.004 0.000 0.298 246 F C 2.655 178.374 175.800 -0.134 0.000 1.112 246 F CA 2.301 60.140 58.000 -0.267 0.000 1.212 246 F CB -0.770 38.068 39.000 -0.269 0.000 0.975 246 F HN 0.674 nan 8.300 nan 0.000 0.476 247 S N 0.591 116.252 115.700 -0.065 0.000 2.370 247 S HA -0.221 4.247 4.470 -0.003 0.000 0.226 247 S C 2.270 176.768 174.600 -0.170 0.000 1.033 247 S CA 1.123 59.248 58.200 -0.125 0.000 1.011 247 S CB -1.434 61.764 63.200 -0.003 0.000 0.852 247 S HN 0.499 nan 8.310 nan 0.000 0.457 248 A N 1.879 124.626 122.820 -0.123 0.000 1.902 248 A HA 0.128 4.446 4.320 -0.003 0.000 0.217 248 A C 2.397 179.910 177.584 -0.117 0.000 1.181 248 A CA 1.627 53.606 52.037 -0.096 0.000 0.623 248 A CB -0.726 18.233 19.000 -0.068 0.000 0.818 248 A HN 0.582 nan 8.150 nan 0.000 0.443 249 M N -1.188 118.309 119.600 -0.173 0.000 2.254 249 M HA -0.089 4.389 4.480 -0.003 0.000 0.265 249 M C 2.179 178.322 176.300 -0.260 0.000 1.066 249 M CA 1.783 56.967 55.300 -0.193 0.000 1.123 249 M CB -0.192 32.291 32.600 -0.195 0.000 1.388 249 M HN 0.418 nan 8.290 nan 0.000 0.425 250 K N 0.951 121.109 120.400 -0.404 0.000 2.211 250 K HA -0.050 4.268 4.320 -0.003 0.000 0.203 250 K C 1.546 178.022 176.600 -0.206 0.000 1.050 250 K CA 1.430 57.486 56.287 -0.385 0.000 0.945 250 K CB -0.013 32.128 32.500 -0.598 0.000 0.732 250 K HN 0.255 nan 8.250 nan 0.000 0.451 251 A N 0.182 122.899 122.820 -0.171 0.000 2.251 251 A HA 0.081 4.399 4.320 -0.003 0.000 0.209 251 A C 0.301 177.829 177.584 -0.094 0.000 1.187 251 A CA -0.065 51.907 52.037 -0.108 0.000 0.823 251 A CB -0.328 18.621 19.000 -0.085 0.000 0.846 251 A HN 0.334 nan 8.150 nan 0.000 0.486 252 N N 0.156 118.789 118.700 -0.113 0.000 2.469 252 N HA 0.211 4.949 4.740 -0.003 0.000 0.239 252 N C 0.892 176.322 175.510 -0.134 0.000 1.053 252 N CA 0.274 53.257 53.050 -0.113 0.000 0.937 252 N CB 0.505 38.919 38.487 -0.121 0.000 1.163 252 N HN 0.078 nan 8.380 nan 0.000 0.509 253 T N 2.829 117.315 114.554 -0.113 0.000 2.802 253 T HA -0.169 4.179 4.350 -0.003 0.000 0.269 253 T C 1.651 176.263 174.700 -0.147 0.000 1.062 253 T CA 1.192 63.226 62.100 -0.109 0.000 1.133 253 T CB -0.075 68.743 68.868 -0.085 0.000 0.852 253 T HN 0.523 nan 8.240 nan 0.000 0.485 254 M N 0.670 120.151 119.600 -0.199 0.000 2.447 254 M HA 0.149 4.628 4.480 -0.003 0.000 0.264 254 M C 2.039 178.103 176.300 -0.394 0.000 1.095 254 M CA 0.905 56.026 55.300 -0.298 0.000 1.125 254 M CB -0.541 31.869 32.600 -0.316 0.000 1.389 254 M HN 0.126 nan 8.290 nan 0.000 0.459 255 S N 0.898 116.392 115.700 -0.343 0.000 2.505 255 S HA 0.018 4.486 4.470 -0.003 0.000 0.216 255 S C 1.165 175.482 174.600 -0.471 0.000 1.018 255 S CA 0.195 58.145 58.200 -0.417 0.000 0.911 255 S CB -0.109 62.919 63.200 -0.287 0.000 0.818 255 S HN 0.555 nan 8.310 nan 0.000 0.497 256 N N 0.529 119.053 118.700 -0.294 0.000 2.322 256 N HA 0.007 4.745 4.740 -0.003 0.000 0.194 256 N C -0.290 175.248 175.510 0.047 0.000 1.126 256 N CA -0.111 52.860 53.050 -0.131 0.000 0.845 256 N CB -0.688 37.761 38.487 -0.063 0.000 0.976 256 N HN 0.249 nan 8.380 nan 0.000 0.475 257 Y N -1.295 119.036 120.300 0.052 0.000 4.881 257 Y HA -0.302 4.247 4.550 -0.003 0.000 0.241 257 Y C 1.492 177.507 175.900 0.192 0.000 0.985 257 Y CA 0.987 59.183 58.100 0.159 0.000 1.976 257 Y CB -2.822 35.679 38.460 0.067 0.000 1.528 257 Y HN 0.449 nan 8.280 nan 0.000 0.581 258 T N -2.897 111.733 114.554 0.126 0.000 3.163 258 T HA 0.047 4.396 4.350 -0.003 0.000 0.260 258 T C 1.440 175.993 174.700 -0.246 0.000 1.156 258 T CA 1.069 63.033 62.100 -0.227 0.000 1.072 258 T CB -0.197 68.544 68.868 -0.213 0.000 0.937 258 T HN 0.526 nan 8.240 nan 0.000 0.528 259 L N -0.127 121.138 121.223 0.071 0.000 2.529 259 L HA 0.382 4.720 4.340 -0.003 0.000 0.223 259 L C 0.863 177.856 176.870 0.205 0.000 1.113 259 L CA -0.121 54.801 54.840 0.136 0.000 0.861 259 L CB -0.227 41.973 42.059 0.235 0.000 1.012 259 L HN 0.255 nan 8.230 nan 0.000 0.461 260 L N 0.672 122.049 121.223 0.258 0.000 2.452 260 L HA 0.165 4.503 4.340 -0.003 0.000 0.267 260 L C -1.981 175.029 176.870 0.234 0.000 1.188 260 L CA -1.867 53.066 54.840 0.156 0.000 0.821 260 L CB -0.207 41.903 42.059 0.085 0.000 1.102 260 L HN -0.240 nan 8.230 nan 0.000 0.470 261 P HA 0.028 nan 4.420 nan 0.000 0.266 261 P C -2.057 175.258 177.300 0.024 0.000 1.195 261 P CA -0.800 62.335 63.100 0.059 0.000 0.768 261 P CB 0.223 31.922 31.700 -0.003 0.000 0.838 262 P HA -0.218 nan 4.420 nan 0.000 0.217 262 P C 1.407 178.633 177.300 -0.123 0.000 1.148 262 P CA 1.739 64.801 63.100 -0.063 0.000 0.828 262 P CB -0.223 31.486 31.700 0.014 0.000 0.783 263 S N -1.400 114.252 115.700 -0.081 0.000 2.423 263 S HA -0.108 4.360 4.470 -0.003 0.000 0.231 263 S C 1.799 176.327 174.600 -0.120 0.000 1.014 263 S CA 0.771 58.916 58.200 -0.091 0.000 0.965 263 S CB -1.297 61.864 63.200 -0.064 0.000 0.785 263 S HN 0.019 nan 8.310 nan 0.000 0.495 264 L N 0.081 121.230 121.223 -0.124 0.000 2.127 264 L HA 0.520 4.858 4.340 -0.003 0.000 0.203 264 L C 0.175 176.937 176.870 -0.180 0.000 1.080 264 L CA 1.162 55.919 54.840 -0.139 0.000 0.768 264 L CB -0.184 41.800 42.059 -0.126 0.000 0.924 264 L HN 0.473 nan 8.230 nan 0.000 0.444 265 L N 0.082 121.167 121.223 -0.231 0.000 2.491 265 L HA 0.380 4.718 4.340 -0.003 0.000 0.267 265 L C -1.212 175.340 176.870 -0.530 0.000 0.971 265 L CA -0.441 54.215 54.840 -0.306 0.000 0.857 265 L CB 1.140 43.091 42.059 -0.179 0.000 1.226 265 L HN -0.063 nan 8.230 nan 0.000 0.408 266 D N 2.830 123.022 120.400 -0.347 0.000 2.498 266 D HA 0.073 4.712 4.640 -0.003 0.000 0.229 266 D C 1.178 177.347 176.300 -0.218 0.000 1.188 266 D CA 0.281 54.116 54.000 -0.275 0.000 1.028 266 D CB 0.342 41.043 40.800 -0.165 0.000 1.087 266 D HN 0.466 nan 8.370 nan 0.000 0.510 267 H N 1.919 121.001 119.070 0.020 0.000 2.422 267 H HA -0.132 4.423 4.556 -0.003 0.000 0.298 267 H C 1.847 177.189 175.328 0.024 0.000 1.098 267 H CA 0.895 56.966 56.048 0.038 0.000 1.315 267 H CB 0.168 29.957 29.762 0.044 0.000 1.382 267 H HN 0.292 nan 8.280 nan 0.000 0.523 268 R N 1.024 121.585 120.500 0.101 0.000 2.120 268 R HA -0.087 4.251 4.340 -0.003 0.000 0.234 268 R C 1.998 178.315 176.300 0.029 0.000 1.123 268 R CA 1.198 57.332 56.100 0.057 0.000 0.975 268 R CB 0.081 30.398 30.300 0.029 0.000 0.866 268 R HN 0.001 nan 8.270 nan 0.000 0.446 269 R N -1.527 118.976 120.500 0.005 0.000 2.237 269 R HA 0.395 4.733 4.340 -0.003 0.000 0.195 269 R C -0.050 176.252 176.300 0.003 0.000 0.956 269 R CA 0.791 56.886 56.100 -0.008 0.000 1.029 269 R CB 1.275 31.551 30.300 -0.040 0.000 0.972 269 R HN 0.331 nan 8.270 nan 0.000 0.493 270 G N -2.033 106.779 108.800 0.021 0.000 2.441 270 G HA2 0.593 4.551 3.960 -0.003 0.000 0.294 270 G HA3 0.593 4.551 3.960 -0.003 0.000 0.294 270 G C -1.819 173.142 174.900 0.101 0.000 1.393 270 G CA -0.200 44.925 45.100 0.042 0.000 0.796 270 G HN 0.159 nan 8.290 nan 0.000 0.494 271 A N -0.876 122.018 122.820 0.123 0.000 2.380 271 A HA 0.748 5.066 4.320 -0.003 0.000 0.315 271 A C 0.353 178.090 177.584 0.256 0.000 1.101 271 A CA -0.541 51.621 52.037 0.208 0.000 0.771 271 A CB 1.456 20.563 19.000 0.180 0.000 1.287 271 A HN 1.244 nan 8.150 nan 0.000 0.436 272 F N 1.412 121.485 119.950 0.205 0.000 2.102 272 F HA 0.065 4.590 4.527 -0.003 0.000 0.298 272 F C 0.739 176.649 175.800 0.183 0.000 1.105 272 F CA 1.395 59.522 58.000 0.211 0.000 1.239 272 F CB 0.130 39.300 39.000 0.283 0.000 0.991 272 F HN 0.394 nan 8.300 nan 0.000 0.474 273 L N 1.973 123.481 121.223 0.475 0.000 2.387 273 L HA 0.173 4.511 4.340 -0.003 0.000 0.267 273 L C 1.371 178.472 176.870 0.384 0.000 1.197 273 L CA -0.094 54.990 54.840 0.405 0.000 1.070 273 L CB 0.262 42.405 42.059 0.140 0.000 1.349 273 L HN 0.194 nan 8.230 nan 0.000 0.422 274 R N 1.905 122.561 120.500 0.261 0.000 2.070 274 R HA -0.081 4.257 4.340 -0.003 0.000 0.227 274 R C 1.540 177.920 176.300 0.133 0.000 1.147 274 R CA 1.640 57.821 56.100 0.136 0.000 0.924 274 R CB 0.312 30.608 30.300 -0.006 0.000 0.827 274 R HN 0.468 nan 8.270 nan 0.000 0.431 275 K N -2.854 117.529 120.400 -0.029 0.000 2.424 275 K HA 0.176 4.494 4.320 -0.003 0.000 0.200 275 K C 0.351 176.469 176.600 -0.803 0.000 1.279 275 K CA 0.617 56.757 56.287 -0.244 0.000 0.918 275 K CB 1.255 33.648 32.500 -0.180 0.000 1.287 275 K HN 0.467 nan 8.250 nan 0.000 0.502 276 G N 2.644 111.061 108.800 -0.638 0.000 2.225 276 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.264 276 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.264 276 G C -0.031 174.628 174.900 -0.402 0.000 1.060 276 G CA 0.510 45.151 45.100 -0.765 0.000 0.833 276 G HN 0.250 nan 8.290 nan 0.000 0.498 277 V N -4.282 115.541 119.914 -0.151 0.000 3.164 277 V HA 0.881 5.000 4.120 -0.003 0.000 0.313 277 V C 0.601 176.796 176.094 0.168 0.000 1.188 277 V CA -1.109 61.186 62.300 -0.008 0.000 1.058 277 V CB 1.762 33.544 31.823 -0.069 0.000 1.110 277 V HN 0.584 nan 8.190 nan 0.000 0.453 278 C N 0.724 120.133 119.300 0.182 0.000 2.376 278 C HA 0.866 5.325 4.460 -0.003 0.000 0.335 278 C C 1.279 176.350 174.990 0.136 0.000 1.229 278 C CA 0.910 60.061 59.018 0.222 0.000 1.867 278 C CB 0.009 27.905 27.740 0.260 0.000 2.319 278 C HN 1.934 nan 8.230 nan 0.000 0.515 279 G N 2.738 111.649 108.800 0.186 0.000 2.175 279 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.244 279 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.244 279 G C 0.525 175.377 174.900 -0.079 0.000 0.982 279 G CA 0.606 45.769 45.100 0.105 0.000 0.641 279 G HN 0.750 nan 8.290 nan 0.000 0.527 280 D N 0.267 120.673 120.400 0.010 0.000 2.351 280 D HA -0.066 4.572 4.640 -0.003 0.000 0.216 280 D C 2.252 178.591 176.300 0.065 0.000 0.968 280 D CA 1.529 55.531 54.000 0.002 0.000 0.899 280 D CB -0.306 40.483 40.800 -0.018 0.000 0.907 280 D HN 0.738 nan 8.370 nan 0.000 0.514 281 W N 0.934 122.174 121.300 -0.100 0.000 2.363 281 W HA -0.094 4.564 4.660 -0.004 0.000 0.296 281 W C 1.207 177.692 176.519 -0.056 0.000 1.212 281 W CA 0.423 57.689 57.345 -0.132 0.000 1.260 281 W CB -0.857 28.288 29.460 -0.526 0.000 1.131 281 W HN -0.042 nan 8.180 nan 0.000 0.530 282 K N 0.714 120.501 120.400 -1.022 0.000 2.360 282 K HA -0.122 4.196 4.320 -0.003 0.000 0.201 282 K C 1.294 177.688 176.600 -0.344 0.000 1.046 282 K CA 1.196 56.914 56.287 -0.949 0.000 0.945 282 K CB -0.237 31.649 32.500 -1.022 0.000 0.750 282 K HN 0.154 nan 8.250 nan 0.000 0.464 283 N N -0.153 118.467 118.700 -0.135 0.000 2.280 283 N HA -0.003 4.735 4.740 -0.003 0.000 0.192 283 N C 0.665 176.087 175.510 -0.146 0.000 1.109 283 N CA 0.640 53.640 53.050 -0.084 0.000 0.855 283 N CB 0.441 38.917 38.487 -0.020 0.000 0.974 283 N HN 0.330 nan 8.380 nan 0.000 0.482 284 H N -1.314 117.781 119.070 0.041 0.000 2.657 284 H HA 0.284 4.838 4.556 -0.004 0.000 0.262 284 H C -0.264 175.141 175.328 0.127 0.000 0.965 284 H CA -0.247 55.855 56.048 0.091 0.000 1.184 284 H CB 0.118 29.947 29.762 0.111 0.000 1.443 284 H HN -0.050 nan 8.280 nan 0.000 0.462 285 F N 2.664 122.645 119.950 0.051 0.000 2.456 285 F HA 0.217 4.743 4.527 -0.002 0.000 0.358 285 F C 1.257 177.060 175.800 0.004 0.000 1.095 285 F CA -0.730 57.304 58.000 0.057 0.000 1.216 285 F CB 0.596 39.713 39.000 0.196 0.000 1.125 285 F HN 0.007 nan 8.300 nan 0.000 0.549 286 T N -0.413 114.226 114.554 0.142 0.000 2.816 286 T HA 0.265 4.613 4.350 -0.003 0.000 0.282 286 T C 1.214 175.998 174.700 0.140 0.000 0.993 286 T CA -0.859 61.289 62.100 0.081 0.000 0.994 286 T CB 1.003 69.888 68.868 0.029 0.000 1.025 286 T HN 0.294 nan 8.240 nan 0.000 0.529 287 V N 1.356 121.326 119.914 0.093 0.000 2.407 287 V HA -0.110 4.009 4.120 -0.003 0.000 0.248 287 V C 3.071 179.244 176.094 0.132 0.000 1.055 287 V CA 2.216 64.582 62.300 0.110 0.000 1.049 287 V CB -1.648 30.215 31.823 0.066 0.000 0.662 287 V HN 1.070 nan 8.190 nan 0.000 0.455 288 A N -0.640 122.240 122.820 0.099 0.000 1.902 288 A HA -0.281 4.038 4.320 -0.003 0.000 0.217 288 A C 2.177 179.838 177.584 0.129 0.000 1.181 288 A CA 1.888 53.981 52.037 0.094 0.000 0.623 288 A CB -0.447 18.588 19.000 0.058 0.000 0.818 288 A HN 0.630 nan 8.150 nan 0.000 0.443 289 Q N -0.782 119.098 119.800 0.134 0.000 2.119 289 Q HA -0.117 4.221 4.340 -0.003 0.000 0.201 289 Q C 2.397 178.622 176.000 0.375 0.000 0.972 289 Q CA 1.489 57.381 55.803 0.149 0.000 0.847 289 Q CB -0.244 28.476 28.738 -0.030 0.000 0.903 289 Q HN 0.667 nan 8.270 nan 0.000 0.433 290 S N 0.730 116.707 115.700 0.463 0.000 2.368 290 S HA -0.176 4.292 4.470 -0.003 0.000 0.224 290 S C 1.684 176.494 174.600 0.349 0.000 1.029 290 S CA 1.149 59.651 58.200 0.503 0.000 0.988 290 S CB -0.001 63.454 63.200 0.424 0.000 0.838 290 S HN 0.340 nan 8.310 nan 0.000 0.462 291 E N 0.803 121.153 120.200 0.250 0.000 2.106 291 E HA -0.022 4.326 4.350 -0.003 0.000 0.192 291 E C 2.392 179.103 176.600 0.185 0.000 0.984 291 E CA 0.937 57.449 56.400 0.186 0.000 0.806 291 E CB -0.293 29.486 29.700 0.131 0.000 0.750 291 E HN 0.640 nan 8.360 nan 0.000 0.458 292 A N 1.040 123.977 122.820 0.195 0.000 1.969 292 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 292 A C 1.923 179.626 177.584 0.199 0.000 1.169 292 A CA 0.787 52.919 52.037 0.158 0.000 0.635 292 A CB -0.595 18.484 19.000 0.133 0.000 0.810 292 A HN 0.288 nan 8.150 nan 0.000 0.445 293 F N 1.236 121.291 119.950 0.175 0.000 2.146 293 F HA -0.147 4.378 4.527 -0.003 0.000 0.298 293 F C 1.719 177.632 175.800 0.188 0.000 1.096 293 F CA 1.941 60.071 58.000 0.217 0.000 1.275 293 F CB -0.067 39.117 39.000 0.307 0.000 1.008 293 F HN 0.228 nan 8.300 nan 0.000 0.480 294 D N 0.034 120.634 120.400 0.333 0.000 2.178 294 D HA -0.143 4.496 4.640 -0.003 0.000 0.201 294 D C 2.374 178.753 176.300 0.131 0.000 0.980 294 D CA 0.982 55.112 54.000 0.216 0.000 0.842 294 D CB -0.322 40.579 40.800 0.168 0.000 0.948 294 D HN 0.364 nan 8.370 nan 0.000 0.472 295 R N 0.591 121.144 120.500 0.089 0.000 2.075 295 R HA -0.020 4.319 4.340 -0.003 0.000 0.232 295 R C 2.319 178.603 176.300 -0.026 0.000 1.126 295 R CA 1.168 57.292 56.100 0.039 0.000 0.963 295 R CB -0.226 30.094 30.300 0.032 0.000 0.858 295 R HN 0.089 nan 8.270 nan 0.000 0.435 296 A N 0.356 123.127 122.820 -0.082 0.000 1.877 296 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 296 A C 1.985 179.363 177.584 -0.342 0.000 1.186 296 A CA 1.207 53.112 52.037 -0.220 0.000 0.620 296 A CB -0.758 18.103 19.000 -0.231 0.000 0.822 296 A HN 0.419 nan 8.150 nan 0.000 0.443 297 Y N 0.149 120.240 120.300 -0.347 0.000 2.114 297 Y HA -0.207 4.341 4.550 -0.003 0.000 0.284 297 Y C 2.584 178.429 175.900 -0.092 0.000 1.143 297 Y CA 2.210 60.205 58.100 -0.175 0.000 1.135 297 Y CB -0.386 38.105 38.460 0.051 0.000 0.980 297 Y HN 0.255 nan 8.280 nan 0.000 0.499 298 R N 0.107 120.751 120.500 0.239 0.000 2.103 298 R HA -0.225 4.113 4.340 -0.003 0.000 0.242 298 R C 2.554 178.859 176.300 0.008 0.000 1.142 298 R CA 2.448 58.647 56.100 0.166 0.000 0.960 298 R CB -0.340 30.036 30.300 0.125 0.000 0.858 298 R HN 0.378 nan 8.270 nan 0.000 0.439 299 K N 0.122 120.474 120.400 -0.081 0.000 2.062 299 K HA -0.099 4.220 4.320 -0.003 0.000 0.205 299 K C 1.975 178.452 176.600 -0.204 0.000 1.051 299 K CA 1.189 57.401 56.287 -0.127 0.000 0.941 299 K CB -0.448 31.970 32.500 -0.138 0.000 0.719 299 K HN 0.161 nan 8.250 nan 0.000 0.440 300 Q N -0.719 118.855 119.800 -0.375 0.000 2.137 300 Q HA 0.123 4.461 4.340 -0.003 0.000 0.198 300 Q C 1.443 177.264 176.000 -0.297 0.000 0.960 300 Q CA 0.888 56.406 55.803 -0.476 0.000 0.847 300 Q CB 0.331 28.405 28.738 -1.106 0.000 0.915 300 Q HN 0.503 nan 8.270 nan 0.000 0.448 301 M N 0.197 119.641 119.600 -0.260 0.000 2.637 301 M HA 0.172 4.650 4.480 -0.003 0.000 0.286 301 M C 1.780 178.084 176.300 0.006 0.000 1.246 301 M CA -0.003 55.236 55.300 -0.101 0.000 0.978 301 M CB -0.671 31.823 32.600 -0.176 0.000 1.417 301 M HN 0.100 nan 8.290 nan 0.000 0.487 302 R N 1.358 121.842 120.500 -0.026 0.000 2.136 302 R HA -0.136 4.202 4.340 -0.003 0.000 0.242 302 R C 2.025 178.334 176.300 0.015 0.000 1.131 302 R CA 2.364 58.465 56.100 0.001 0.000 0.937 302 R CB -2.121 28.164 30.300 -0.026 0.000 0.863 302 R HN 0.606 nan 8.270 nan 0.000 0.435 303 G N -0.505 108.294 108.800 -0.001 0.000 3.088 303 G HA2 0.334 4.292 3.960 -0.003 0.000 0.217 303 G HA3 0.334 4.292 3.960 -0.003 0.000 0.217 303 G C 0.486 175.383 174.900 -0.005 0.000 1.159 303 G CA -0.227 44.870 45.100 -0.006 0.000 0.760 303 G HN 0.391 nan 8.290 nan 0.000 0.550 304 M N 1.585 121.201 119.600 0.027 0.000 2.240 304 M HA 0.225 4.704 4.480 -0.003 0.000 0.317 304 M C -1.607 174.656 176.300 -0.062 0.000 1.087 304 M CA -2.276 53.041 55.300 0.030 0.000 1.176 304 M CB -0.028 32.686 32.600 0.190 0.000 1.439 304 M HN 0.003 nan 8.290 nan 0.000 0.452 305 P HA 0.201 nan 4.420 nan 0.000 0.277 305 P C -0.595 176.401 177.300 -0.506 0.000 1.271 305 P CA -0.342 62.564 63.100 -0.324 0.000 0.795 305 P CB 0.230 31.710 31.700 -0.367 0.000 1.101 306 T N 0.824 115.145 114.554 -0.390 0.000 2.884 306 T HA 0.361 4.710 4.350 -0.003 0.000 0.298 306 T C -0.168 174.204 174.700 -0.546 0.000 0.998 306 T CA 0.399 62.303 62.100 -0.326 0.000 1.124 306 T CB -0.369 68.411 68.868 -0.147 0.000 0.931 306 T HN 0.119 nan 8.240 nan 0.000 0.531 307 F N 3.101 122.913 119.950 -0.230 0.000 2.523 307 F HA 0.396 4.921 4.527 -0.002 0.000 0.329 307 F C -1.415 174.064 175.800 -0.533 0.000 1.061 307 F CA -2.456 55.214 58.000 -0.550 0.000 0.967 307 F CB 0.877 39.105 39.000 -1.286 0.000 1.218 307 F HN 0.371 nan 8.300 nan 0.000 0.480 308 P HA -0.186 nan 4.420 nan 0.000 0.216 308 P C 0.918 178.246 177.300 0.047 0.000 1.150 308 P CA 1.676 64.749 63.100 -0.045 0.000 0.843 308 P CB -0.135 31.607 31.700 0.070 0.000 0.787 309 W N -1.203 120.235 121.300 0.230 0.000 3.077 309 W HA 0.191 4.850 4.660 -0.002 0.000 0.245 309 W C -0.558 176.006 176.519 0.075 0.000 1.316 309 W CA -0.300 57.119 57.345 0.123 0.000 1.537 309 W CB -1.239 28.255 29.460 0.057 0.000 1.131 309 W HN -0.190 nan 8.180 nan 0.000 0.695 310 D N 2.154 122.603 120.400 0.080 0.000 2.380 310 D HA 0.295 4.933 4.640 -0.003 0.000 0.230 310 D C 0.514 176.861 176.300 0.079 0.000 1.154 310 D CA 0.423 54.483 54.000 0.101 0.000 0.859 310 D CB 0.768 41.629 40.800 0.102 0.000 1.045 310 D HN 0.375 nan 8.370 nan 0.000 0.495 311 E N 0.000 120.251 120.200 0.084 0.000 2.725 311 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 311 E CA 0.000 56.449 56.400 0.081 0.000 0.976 311 E CB 0.000 29.765 29.700 0.108 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440