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 2c6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.310 0.000 0.988 1 M CB 0.000 32.267 32.600 -0.555 0.000 1.302 2 E N 0.327 120.477 120.200 -0.083 0.000 2.427 2 E HA -0.033 4.318 4.350 0.002 0.000 0.196 2 E C 0.246 176.778 176.600 -0.113 0.000 1.028 2 E CA 1.271 57.627 56.400 -0.074 0.000 0.864 2 E CB -0.605 29.054 29.700 -0.068 0.000 0.813 2 E HN 0.676 nan 8.360 nan 0.000 0.514 3 N N 0.138 118.741 118.700 -0.162 0.000 2.521 3 N HA 0.083 4.824 4.740 0.002 0.000 0.188 3 N C -0.743 174.321 175.510 -0.742 0.000 1.146 3 N CA 0.392 53.194 53.050 -0.413 0.000 0.893 3 N CB -0.079 38.108 38.487 -0.499 0.000 0.975 3 N HN 0.063 nan 8.380 nan 0.000 0.451 4 F N 0.355 120.236 119.950 -0.115 0.000 2.551 4 F HA 0.340 4.868 4.527 0.001 0.000 0.316 4 F C -0.352 175.386 175.800 -0.104 0.000 1.089 4 F CA -1.394 56.545 58.000 -0.101 0.000 0.915 4 F CB 1.611 40.549 39.000 -0.103 0.000 1.186 4 F HN -0.132 nan 8.300 nan 0.000 0.456 5 Q N 1.956 121.800 119.800 0.074 0.000 2.340 5 Q HA 0.466 4.807 4.340 0.002 0.000 0.259 5 Q C -1.123 174.886 176.000 0.013 0.000 0.964 5 Q CA -0.974 54.836 55.803 0.012 0.000 0.900 5 Q CB 1.542 30.271 28.738 -0.015 0.000 1.228 5 Q HN 0.457 nan 8.270 nan 0.000 0.449 6 K N 1.846 122.219 120.400 -0.045 0.000 2.401 6 K HA 0.079 4.400 4.320 0.002 0.000 0.278 6 K C 0.054 176.649 176.600 -0.009 0.000 1.018 6 K CA -0.150 56.092 56.287 -0.075 0.000 0.981 6 K CB 1.100 33.440 32.500 -0.266 0.000 0.933 6 K HN 0.519 nan 8.250 nan 0.000 0.477 7 V N 1.955 121.890 119.914 0.034 0.000 2.743 7 V HA -0.026 4.095 4.120 0.002 0.000 0.237 7 V C -0.058 176.086 176.094 0.083 0.000 1.113 7 V CA 0.854 63.172 62.300 0.031 0.000 1.141 7 V CB -0.030 31.779 31.823 -0.023 0.000 0.873 7 V HN 0.955 nan 8.190 nan 0.000 0.486 8 E N -0.711 119.581 120.200 0.154 0.000 2.388 8 E HA 0.362 4.713 4.350 0.002 0.000 0.282 8 E C -1.080 175.653 176.600 0.221 0.000 1.026 8 E CA -0.880 55.627 56.400 0.178 0.000 0.820 8 E CB 1.616 31.375 29.700 0.099 0.000 1.226 8 E HN 0.093 nan 8.360 nan 0.000 0.432 9 K N 2.118 122.590 120.400 0.121 0.000 2.401 9 K HA 0.212 4.533 4.320 0.002 0.000 0.278 9 K C 0.485 177.049 176.600 -0.061 0.000 1.018 9 K CA 0.057 56.246 56.287 -0.164 0.000 0.981 9 K CB 0.382 32.781 32.500 -0.168 0.000 0.933 9 K HN 0.700 nan 8.250 nan 0.000 0.477 10 I N 0.051 120.570 120.570 -0.085 0.000 4.310 10 I HA 0.448 4.619 4.170 0.002 0.000 0.328 10 I C 0.285 176.378 176.117 -0.040 0.000 1.406 10 I CA -0.600 60.696 61.300 -0.007 0.000 1.174 10 I CB 0.979 39.029 38.000 0.084 0.000 1.279 10 I HN 0.657 nan 8.210 nan 0.000 0.471 11 G N 1.573 110.322 108.800 -0.084 0.000 2.325 11 G HA2 0.365 4.326 3.960 0.002 0.000 0.297 11 G HA3 0.365 4.326 3.960 0.002 0.000 0.297 11 G C -2.071 172.787 174.900 -0.070 0.000 1.448 11 G CA -0.678 44.381 45.100 -0.069 0.000 0.838 11 G HN 0.219 nan 8.290 nan 0.000 0.579 12 E N 0.163 120.346 120.200 -0.028 0.000 2.343 12 E HA 0.518 4.869 4.350 0.002 0.000 0.260 12 E C 0.250 176.850 176.600 -0.000 0.000 0.908 12 E CA -0.749 55.678 56.400 0.045 0.000 0.814 12 E CB 2.012 31.830 29.700 0.196 0.000 1.302 12 E HN 0.827 nan 8.360 nan 0.000 0.408 13 G N 0.870 109.637 108.800 -0.055 0.000 2.543 13 G HA2 0.211 4.172 3.960 0.002 0.000 0.290 13 G HA3 0.211 4.172 3.960 0.002 0.000 0.290 13 G C 1.059 175.837 174.900 -0.203 0.000 1.310 13 G CA -0.116 44.910 45.100 -0.122 0.000 1.025 13 G HN 0.421 nan 8.290 nan 0.000 0.502 14 T N -2.766 111.532 114.554 -0.427 0.000 3.025 14 T HA -0.107 4.244 4.350 0.002 0.000 0.270 14 T C 1.182 175.469 174.700 -0.688 0.000 1.126 14 T CA 1.314 63.055 62.100 -0.598 0.000 1.105 14 T CB -0.288 68.087 68.868 -0.821 0.000 0.884 14 T HN 0.409 nan 8.240 nan 0.000 0.522 15 Y N 1.267 121.524 120.300 -0.071 0.000 2.481 15 Y HA 0.575 5.126 4.550 0.003 0.000 0.247 15 Y C 1.529 177.238 175.900 -0.318 0.000 1.151 15 Y CA -0.717 57.269 58.100 -0.190 0.000 1.238 15 Y CB 0.433 38.779 38.460 -0.190 0.000 1.179 15 Y HN 0.558 nan 8.280 nan 0.000 0.524 16 G N -0.249 108.387 108.800 -0.274 0.000 2.315 16 G HA2 0.100 4.061 3.960 0.002 0.000 0.296 16 G HA3 0.100 4.061 3.960 0.002 0.000 0.296 16 G C -1.680 172.932 174.900 -0.481 0.000 1.289 16 G CA -0.572 44.182 45.100 -0.577 0.000 0.996 16 G HN 0.112 nan 8.290 nan 0.000 0.487 17 V N -0.332 119.280 119.914 -0.503 0.000 2.644 17 V HA 0.741 4.862 4.120 0.002 0.000 0.295 17 V C 0.059 176.035 176.094 -0.195 0.000 1.053 17 V CA -0.397 61.728 62.300 -0.291 0.000 0.987 17 V CB 1.408 33.096 31.823 -0.226 0.000 1.006 17 V HN 1.170 nan 8.190 nan 0.000 0.472 18 V N 7.075 126.840 119.914 -0.250 0.000 2.448 18 V HA 0.510 4.631 4.120 0.002 0.000 0.295 18 V C -1.052 174.866 176.094 -0.294 0.000 1.025 18 V CA -0.532 61.685 62.300 -0.139 0.000 0.859 18 V CB 1.297 33.084 31.823 -0.059 0.000 0.988 18 V HN 0.858 nan 8.190 nan 0.000 0.431 19 Y N 2.351 122.684 120.300 0.055 0.000 2.429 19 Y HA 0.478 5.028 4.550 0.000 0.000 0.342 19 Y C 0.380 176.317 175.900 0.061 0.000 1.004 19 Y CA -0.871 57.261 58.100 0.053 0.000 1.075 19 Y CB 1.701 40.181 38.460 0.033 0.000 1.214 19 Y HN 0.512 nan 8.280 nan 0.000 0.455 20 K N 2.178 122.699 120.400 0.201 0.000 2.368 20 K HA 0.666 4.987 4.320 0.002 0.000 0.282 20 K C -0.955 175.658 176.600 0.021 0.000 1.035 20 K CA -0.010 56.280 56.287 0.004 0.000 0.973 20 K CB 0.254 32.642 32.500 -0.186 0.000 0.957 20 K HN 0.822 nan 8.250 nan 0.000 0.474 21 A N 4.172 126.973 122.820 -0.032 0.000 2.587 21 A HA 0.536 4.857 4.320 0.002 0.000 0.293 21 A C -1.464 176.153 177.584 0.055 0.000 1.087 21 A CA -0.922 51.137 52.037 0.036 0.000 0.692 21 A CB 1.534 20.572 19.000 0.064 0.000 1.291 21 A HN 0.826 nan 8.150 nan 0.000 0.407 22 R N 1.344 121.906 120.500 0.103 0.000 2.599 22 R HA 0.321 4.662 4.340 0.002 0.000 0.295 22 R C -1.031 175.339 176.300 0.116 0.000 0.963 22 R CA -0.682 55.474 56.100 0.093 0.000 0.883 22 R CB 1.124 31.428 30.300 0.007 0.000 1.171 22 R HN 0.818 nan 8.270 nan 0.000 0.450 23 N N 3.816 122.555 118.700 0.063 0.000 2.416 23 N HA -0.018 4.722 4.740 0.002 0.000 0.265 23 N C 0.153 175.523 175.510 -0.232 0.000 1.195 23 N CA 0.483 53.379 53.050 -0.258 0.000 0.943 23 N CB 1.028 39.422 38.487 -0.154 0.000 1.115 23 N HN 0.649 nan 8.380 nan 0.000 0.481 24 K N 2.444 122.666 120.400 -0.297 0.000 2.218 24 K HA -0.187 4.134 4.320 0.002 0.000 0.205 24 K C 1.387 177.895 176.600 -0.154 0.000 1.046 24 K CA 1.118 57.292 56.287 -0.187 0.000 0.933 24 K CB 0.151 32.540 32.500 -0.185 0.000 0.728 24 K HN 0.486 nan 8.250 nan 0.000 0.454 25 L N -0.020 121.092 121.223 -0.186 0.000 2.115 25 L HA -0.095 4.246 4.340 0.002 0.000 0.200 25 L C 2.394 179.210 176.870 -0.091 0.000 1.094 25 L CA 1.676 56.439 54.840 -0.129 0.000 0.769 25 L CB -0.493 41.485 42.059 -0.135 0.000 0.931 25 L HN 0.168 nan 8.230 nan 0.000 0.455 26 T N -3.342 111.159 114.554 -0.089 0.000 3.085 26 T HA 0.190 4.541 4.350 0.002 0.000 0.263 26 T C 1.506 176.187 174.700 -0.031 0.000 1.127 26 T CA 0.586 62.658 62.100 -0.048 0.000 1.103 26 T CB -0.141 68.709 68.868 -0.030 0.000 0.921 26 T HN 0.695 nan 8.240 nan 0.000 0.510 27 G N 1.027 109.803 108.800 -0.039 0.000 2.199 27 G HA2 -0.287 3.673 3.960 0.002 0.000 0.254 27 G HA3 -0.287 3.673 3.960 0.002 0.000 0.254 27 G C -0.102 174.800 174.900 0.004 0.000 0.982 27 G CA 0.220 45.308 45.100 -0.019 0.000 0.632 27 G HN 0.794 nan 8.290 nan 0.000 0.529 28 E N 0.374 120.587 120.200 0.021 0.000 2.452 28 E HA 0.331 4.682 4.350 0.002 0.000 0.261 28 E C 0.157 176.798 176.600 0.068 0.000 0.987 28 E CA -0.094 56.340 56.400 0.056 0.000 0.926 28 E CB 0.557 30.307 29.700 0.083 0.000 0.934 28 E HN 0.142 nan 8.360 nan 0.000 0.452 29 V N 6.229 126.171 119.914 0.046 0.000 2.383 29 V HA 0.277 4.398 4.120 0.002 0.000 0.275 29 V C 0.003 176.120 176.094 0.039 0.000 1.036 29 V CA -0.306 61.979 62.300 -0.024 0.000 0.889 29 V CB 1.023 32.779 31.823 -0.112 0.000 0.985 29 V HN 0.523 nan 8.190 nan 0.000 0.459 30 V N 2.811 122.752 119.914 0.044 0.000 3.102 30 V HA 0.998 5.119 4.120 0.002 0.000 0.312 30 V C -0.044 176.155 176.094 0.175 0.000 1.135 30 V CA -1.100 61.288 62.300 0.146 0.000 1.022 30 V CB 2.044 33.935 31.823 0.113 0.000 1.056 30 V HN 0.918 nan 8.190 nan 0.000 0.436 31 A N 2.994 126.003 122.820 0.314 0.000 2.276 31 A HA 0.721 5.042 4.320 0.002 0.000 0.300 31 A C -0.478 177.225 177.584 0.199 0.000 1.235 31 A CA -0.483 51.741 52.037 0.312 0.000 0.867 31 A CB 0.327 19.515 19.000 0.313 0.000 1.137 31 A HN 1.058 nan 8.150 nan 0.000 0.527 32 L N 3.307 124.607 121.223 0.128 0.000 2.280 32 L HA 0.424 4.765 4.340 0.002 0.000 0.287 32 L C -0.626 176.347 176.870 0.172 0.000 1.023 32 L CA -0.329 54.539 54.840 0.048 0.000 0.819 32 L CB 1.165 43.174 42.059 -0.084 0.000 1.212 32 L HN 0.734 nan 8.230 nan 0.000 0.420 33 K N 5.215 125.716 120.400 0.168 0.000 2.367 33 K HA 0.296 4.617 4.320 0.002 0.000 0.263 33 K C -0.722 175.900 176.600 0.036 0.000 1.000 33 K CA -0.555 55.809 56.287 0.129 0.000 0.891 33 K CB 2.171 34.780 32.500 0.181 0.000 1.117 33 K HN 0.363 nan 8.250 nan 0.000 0.443 34 K N 4.377 124.762 120.400 -0.025 0.000 2.258 34 K HA 0.192 4.513 4.320 0.002 0.000 0.284 34 K C -0.340 176.054 176.600 -0.345 0.000 1.051 34 K CA -0.556 55.548 56.287 -0.305 0.000 0.923 34 K CB 0.540 32.903 32.500 -0.229 0.000 1.046 34 K HN 0.412 nan 8.250 nan 0.000 0.474 35 I N 3.961 124.264 120.570 -0.445 0.000 2.342 35 I HA 0.140 4.311 4.170 0.002 0.000 0.291 35 I C 0.956 176.823 176.117 -0.417 0.000 1.010 35 I CA 0.032 61.041 61.300 -0.484 0.000 1.308 35 I CB 0.654 38.217 38.000 -0.728 0.000 1.400 35 I HN 0.699 nan 8.210 nan 0.000 0.488 36 R N 5.353 125.644 120.500 -0.348 0.000 2.347 36 R HA 0.788 5.129 4.340 0.002 0.000 0.304 36 R C -0.363 175.824 176.300 -0.189 0.000 1.072 36 R CA 0.286 56.242 56.100 -0.240 0.000 0.980 36 R CB 0.147 30.327 30.300 -0.200 0.000 0.986 36 R HN 1.096 nan 8.270 nan 0.000 0.448 45 P HA 0.110 nan 4.420 nan 0.000 0.265 45 P C 1.139 178.444 177.300 0.008 0.000 1.187 45 P CA 0.587 63.701 63.100 0.024 0.000 0.766 45 P CB 0.730 32.445 31.700 0.025 0.000 0.820 46 S N 1.161 116.872 115.700 0.018 0.000 2.382 46 S HA -0.178 4.293 4.470 0.002 0.000 0.228 46 S C 1.618 176.215 174.600 -0.006 0.000 1.027 46 S CA 1.786 59.997 58.200 0.017 0.000 0.991 46 S CB -1.473 61.742 63.200 0.025 0.000 0.823 46 S HN 0.607 nan 8.310 nan 0.000 0.469 47 T N 0.351 114.896 114.554 -0.015 0.000 2.821 47 T HA 0.233 4.584 4.350 0.002 0.000 0.267 47 T C 2.075 176.734 174.700 -0.069 0.000 1.046 47 T CA 0.992 63.071 62.100 -0.036 0.000 1.139 47 T CB -0.907 67.941 68.868 -0.034 0.000 0.871 47 T HN 0.582 nan 8.240 nan 0.000 0.454 48 A N 2.263 125.039 122.820 -0.073 0.000 1.877 48 A HA 0.023 4.344 4.320 0.002 0.000 0.216 48 A C 2.355 179.878 177.584 -0.102 0.000 1.186 48 A CA 1.332 53.296 52.037 -0.121 0.000 0.620 48 A CB -0.775 18.215 19.000 -0.016 0.000 0.822 48 A HN 0.425 nan 8.150 nan 0.000 0.443 49 I N 0.094 120.619 120.570 -0.076 0.000 2.151 49 I HA -0.275 3.896 4.170 0.002 0.000 0.243 49 I C 2.591 178.680 176.117 -0.047 0.000 1.080 49 I CA 1.807 63.063 61.300 -0.073 0.000 1.339 49 I CB -1.430 36.539 38.000 -0.053 0.000 1.039 49 I HN 0.391 nan 8.210 nan 0.000 0.409 50 R N 0.247 120.722 120.500 -0.041 0.000 2.073 50 R HA -0.149 4.192 4.340 0.002 0.000 0.229 50 R C 2.208 178.481 176.300 -0.046 0.000 1.120 50 R CA 1.101 57.182 56.100 -0.031 0.000 0.967 50 R CB -0.315 29.973 30.300 -0.020 0.000 0.862 50 R HN 0.363 nan 8.270 nan 0.000 0.436 51 E N 0.762 120.916 120.200 -0.076 0.000 2.038 51 E HA -0.179 4.172 4.350 0.002 0.000 0.195 51 E C 1.937 178.482 176.600 -0.091 0.000 1.000 51 E CA 1.268 57.611 56.400 -0.095 0.000 0.803 51 E CB 0.028 29.633 29.700 -0.160 0.000 0.750 51 E HN 0.119 nan 8.360 nan 0.000 0.448 52 I N 0.730 121.233 120.570 -0.113 0.000 2.208 52 I HA -0.249 3.922 4.170 0.002 0.000 0.245 52 I C 2.211 178.306 176.117 -0.037 0.000 1.097 52 I CA 1.292 62.548 61.300 -0.073 0.000 1.363 52 I CB -1.212 36.762 38.000 -0.044 0.000 1.051 52 I HN 0.044 nan 8.210 nan 0.000 0.413 53 S N 0.787 116.468 115.700 -0.031 0.000 2.399 53 S HA -0.097 4.374 4.470 0.002 0.000 0.231 53 S C 1.943 176.535 174.600 -0.013 0.000 1.022 53 S CA 0.718 58.908 58.200 -0.017 0.000 0.983 53 S CB -0.196 63.000 63.200 -0.007 0.000 0.803 53 S HN 0.228 nan 8.310 nan 0.000 0.480 54 L N 1.696 122.910 121.223 -0.015 0.000 2.079 54 L HA -0.036 4.305 4.340 0.002 0.000 0.210 54 L C 2.033 178.898 176.870 -0.007 0.000 1.081 54 L CA 1.430 56.264 54.840 -0.010 0.000 0.752 54 L CB -1.320 40.733 42.059 -0.010 0.000 0.896 54 L HN 0.344 nan 8.230 nan 0.000 0.433 55 L N -1.033 120.190 121.223 -0.000 0.000 2.191 55 L HA -0.240 4.101 4.340 0.002 0.000 0.212 55 L C 2.460 179.343 176.870 0.022 0.000 1.103 55 L CA 1.001 55.856 54.840 0.026 0.000 0.769 55 L CB -0.514 41.576 42.059 0.051 0.000 0.908 55 L HN 0.280 nan 8.230 nan 0.000 0.438 56 K N -0.022 120.377 120.400 -0.001 0.000 2.209 56 K HA -0.152 4.169 4.320 0.002 0.000 0.204 56 K C 1.805 178.405 176.600 -0.000 0.000 1.048 56 K CA 0.990 57.270 56.287 -0.010 0.000 0.940 56 K CB 0.213 32.700 32.500 -0.020 0.000 0.729 56 K HN 0.336 nan 8.250 nan 0.000 0.451 57 E N 0.073 120.273 120.200 -0.000 0.000 2.385 57 E HA -0.085 4.266 4.350 0.002 0.000 0.194 57 E C 0.269 176.872 176.600 0.004 0.000 1.013 57 E CA 0.161 56.561 56.400 0.000 0.000 0.866 57 E CB 0.110 29.806 29.700 -0.006 0.000 0.832 57 E HN 0.105 nan 8.360 nan 0.000 0.500 58 L N 3.015 124.242 121.223 0.007 0.000 2.384 58 L HA 0.121 4.462 4.340 0.002 0.000 0.258 58 L C -0.909 176.038 176.870 0.129 0.000 1.266 58 L CA 0.190 55.064 54.840 0.057 0.000 1.162 58 L CB -0.934 41.125 42.059 -0.000 0.000 1.375 58 L HN -0.147 nan 8.230 nan 0.000 0.420 59 N N 2.288 121.029 118.700 0.068 0.000 2.421 59 N HA 0.523 5.264 4.740 0.002 0.000 0.285 59 N C -1.210 174.108 175.510 -0.320 0.000 1.027 59 N CA -0.640 52.369 53.050 -0.069 0.000 0.918 59 N CB 0.965 39.418 38.487 -0.058 0.000 1.152 59 N HN 0.504 nan 8.380 nan 0.000 0.485 60 H N 1.017 119.834 119.070 -0.423 0.000 3.079 60 H HA 0.272 4.829 4.556 0.001 0.000 0.356 60 H C -2.331 172.817 175.328 -0.301 0.000 1.221 60 H CA -1.599 54.107 56.048 -0.570 0.000 1.185 60 H CB 1.936 31.162 29.762 -0.892 0.000 1.882 60 H HN 0.313 nan 8.280 nan 0.000 0.543 61 P HA -0.009 nan 4.420 nan 0.000 0.225 61 P C -0.258 176.979 177.300 -0.104 0.000 1.148 61 P CA 1.196 64.115 63.100 -0.302 0.000 0.779 61 P CB 0.213 31.698 31.700 -0.358 0.000 0.780 62 N N -1.291 117.474 118.700 0.107 0.000 2.234 62 N HA 0.134 4.875 4.740 0.002 0.000 0.227 62 N C -0.415 175.129 175.510 0.058 0.000 1.151 62 N CA -0.142 52.971 53.050 0.105 0.000 0.865 62 N CB 0.462 39.024 38.487 0.126 0.000 1.066 62 N HN 0.010 nan 8.380 nan 0.000 0.515 63 I N 1.534 122.133 120.570 0.048 0.000 2.406 63 I HA 0.246 4.417 4.170 0.002 0.000 0.290 63 I C 0.191 176.338 176.117 0.050 0.000 0.999 63 I CA -0.877 60.441 61.300 0.031 0.000 1.124 63 I CB 1.720 39.708 38.000 -0.020 0.000 1.289 63 I HN -0.239 nan 8.210 nan 0.000 0.441 64 V N 6.307 126.261 119.914 0.066 0.000 2.509 64 V HA -0.060 4.061 4.120 0.002 0.000 0.297 64 V C 0.964 177.188 176.094 0.217 0.000 1.014 64 V CA -0.134 62.218 62.300 0.086 0.000 1.127 64 V CB -0.067 31.753 31.823 -0.005 0.000 0.925 64 V HN 0.678 nan 8.190 nan 0.000 0.480 65 K N 4.608 125.115 120.400 0.179 0.000 2.436 65 K HA 0.107 4.428 4.320 0.002 0.000 0.282 65 K C -0.319 176.419 176.600 0.230 0.000 1.044 65 K CA -0.622 55.762 56.287 0.161 0.000 1.028 65 K CB 0.335 32.884 32.500 0.082 0.000 0.919 65 K HN 0.529 nan 8.250 nan 0.000 0.474 66 L N 7.076 128.370 121.223 0.118 0.000 2.342 66 L HA 0.103 4.444 4.340 0.002 0.000 0.285 66 L C 0.363 177.139 176.870 -0.157 0.000 1.095 66 L CA 0.456 55.158 54.840 -0.231 0.000 0.843 66 L CB 0.315 42.239 42.059 -0.224 0.000 1.201 66 L HN 0.826 nan 8.230 nan 0.000 0.445 67 L N 2.984 124.109 121.223 -0.164 0.000 2.095 67 L HA 0.187 4.528 4.340 0.002 0.000 0.204 67 L C 0.223 177.054 176.870 -0.065 0.000 1.080 67 L CA 0.679 55.482 54.840 -0.062 0.000 0.759 67 L CB -0.097 41.960 42.059 -0.004 0.000 0.914 67 L HN 0.603 nan 8.230 nan 0.000 0.439 68 D N -1.720 118.609 120.400 -0.118 0.000 2.717 68 D HA 0.347 4.988 4.640 0.002 0.000 0.223 68 D C -1.352 174.891 176.300 -0.094 0.000 1.240 68 D CA -0.196 53.767 54.000 -0.061 0.000 0.801 68 D CB 3.454 44.264 40.800 0.017 0.000 1.556 68 D HN -0.386 nan 8.370 nan 0.000 0.462 69 V N 2.364 122.257 119.914 -0.035 0.000 2.384 69 V HA 0.509 4.629 4.120 0.002 0.000 0.287 69 V C 0.202 176.338 176.094 0.069 0.000 1.020 69 V CA -0.617 61.680 62.300 -0.005 0.000 0.850 69 V CB 1.437 33.258 31.823 -0.004 0.000 0.987 69 V HN 0.371 nan 8.190 nan 0.000 0.436 70 I N 4.610 125.254 120.570 0.124 0.000 2.359 70 I HA 0.350 4.521 4.170 0.002 0.000 0.284 70 I C -0.559 175.729 176.117 0.285 0.000 1.018 70 I CA -0.467 60.944 61.300 0.186 0.000 1.173 70 I CB 0.933 39.036 38.000 0.172 0.000 1.326 70 I HN 0.608 nan 8.210 nan 0.000 0.462 71 H N 5.230 124.363 119.070 0.104 0.000 2.690 71 H HA 0.516 5.073 4.556 0.001 0.000 0.280 71 H C -1.152 174.228 175.328 0.087 0.000 1.138 71 H CA -0.274 55.829 56.048 0.093 0.000 1.241 71 H CB 0.773 30.569 29.762 0.058 0.000 1.394 71 H HN 0.447 nan 8.280 nan 0.000 0.489 72 T N 4.203 118.864 114.554 0.178 0.000 2.971 72 T HA 0.152 4.503 4.350 0.002 0.000 0.304 72 T C -0.263 174.488 174.700 0.085 0.000 1.038 72 T CA -0.776 61.364 62.100 0.066 0.000 1.007 72 T CB 1.281 70.207 68.868 0.096 0.000 1.055 72 T HN 0.768 nan 8.240 nan 0.000 0.451 73 E N 2.850 123.055 120.200 0.009 0.000 2.476 73 E HA -0.291 4.060 4.350 0.002 0.000 0.251 73 E C 0.049 176.676 176.600 0.045 0.000 1.130 73 E CA 0.521 56.937 56.400 0.027 0.000 0.736 73 E CB -0.889 28.845 29.700 0.056 0.000 1.298 73 E HN 0.843 nan 8.360 nan 0.000 0.400 74 N N -1.054 117.657 118.700 0.017 0.000 2.741 74 N HA -0.195 4.546 4.740 0.002 0.000 0.251 74 N C -0.459 175.139 175.510 0.148 0.000 1.112 74 N CA 1.855 54.956 53.050 0.085 0.000 0.750 74 N CB -0.310 38.211 38.487 0.056 0.000 1.119 74 N HN 0.233 nan 8.380 nan 0.000 0.561 75 K N 0.084 120.591 120.400 0.179 0.000 2.295 75 K HA 0.696 5.017 4.320 0.002 0.000 0.239 75 K C -0.621 176.060 176.600 0.136 0.000 0.991 75 K CA -0.591 55.759 56.287 0.103 0.000 0.845 75 K CB 1.571 34.132 32.500 0.101 0.000 1.197 75 K HN 0.092 nan 8.250 nan 0.000 0.441 76 L N 1.967 123.078 121.223 -0.186 0.000 2.406 76 L HA 0.503 4.844 4.340 0.002 0.000 0.272 76 L C -1.907 174.695 176.870 -0.446 0.000 0.980 76 L CA -0.282 54.454 54.840 -0.174 0.000 0.831 76 L CB 0.915 42.847 42.059 -0.211 0.000 1.253 76 L HN 0.560 nan 8.230 nan 0.000 0.406 77 Y N 4.884 125.170 120.300 -0.024 0.000 2.409 77 Y HA 0.663 5.214 4.550 0.001 0.000 0.343 77 Y C -0.644 175.209 175.900 -0.078 0.000 0.973 77 Y CA -0.786 57.281 58.100 -0.056 0.000 1.064 77 Y CB 1.954 40.377 38.460 -0.062 0.000 1.207 77 Y HN 0.353 nan 8.280 nan 0.000 0.452 78 L N 4.042 125.287 121.223 0.037 0.000 2.313 78 L HA 0.666 5.007 4.340 0.002 0.000 0.283 78 L C -0.973 175.807 176.870 -0.150 0.000 1.013 78 L CA -1.135 53.647 54.840 -0.097 0.000 0.816 78 L CB 1.437 43.466 42.059 -0.050 0.000 1.236 78 L HN 0.314 nan 8.230 nan 0.000 0.419 79 V N 3.408 123.145 119.914 -0.295 0.000 2.328 79 V HA 0.416 4.537 4.120 0.002 0.000 0.278 79 V C -0.322 175.600 176.094 -0.287 0.000 1.021 79 V CA -0.301 61.858 62.300 -0.234 0.000 0.838 79 V CB 0.915 32.612 31.823 -0.211 0.000 0.999 79 V HN 0.392 nan 8.190 nan 0.000 0.447 80 F N 1.489 121.450 119.950 0.018 0.000 2.470 80 F HA 0.416 4.944 4.527 0.001 0.000 0.329 80 F C 0.821 176.664 175.800 0.071 0.000 1.072 80 F CA -0.865 57.162 58.000 0.046 0.000 0.989 80 F CB 1.153 40.181 39.000 0.046 0.000 1.193 80 F HN 0.508 nan 8.300 nan 0.000 0.481 81 E N 2.128 122.495 120.200 0.278 0.000 2.608 81 E HA -0.120 4.231 4.350 0.002 0.000 0.259 81 E C -1.128 175.600 176.600 0.212 0.000 0.951 81 E CA 0.002 56.524 56.400 0.204 0.000 0.945 81 E CB 0.318 30.109 29.700 0.151 0.000 0.916 81 E HN 0.489 nan 8.360 nan 0.000 0.477 82 F N 5.270 125.250 119.950 0.050 0.000 2.420 82 F HA 0.322 4.849 4.527 0.001 0.000 0.352 82 F C -0.955 174.814 175.800 -0.051 0.000 1.108 82 F CA -0.619 57.370 58.000 -0.019 0.000 1.162 82 F CB 0.475 39.432 39.000 -0.071 0.000 1.118 82 F HN 0.370 nan 8.300 nan 0.000 0.510 83 L N 5.975 126.684 121.223 -0.856 0.000 2.342 83 L HA 0.308 4.649 4.340 0.002 0.000 0.271 83 L C 0.209 176.486 176.870 -0.988 0.000 1.008 83 L CA -0.393 54.062 54.840 -0.642 0.000 0.818 83 L CB 1.802 43.671 42.059 -0.317 0.000 1.296 83 L HN 0.623 nan 8.230 nan 0.000 0.427 84 H N -0.269 118.525 119.070 -0.460 0.000 2.551 84 H HA 0.250 4.806 4.556 0.001 0.000 0.266 84 H C -0.140 175.094 175.328 -0.156 0.000 0.964 84 H CA 0.360 56.262 56.048 -0.244 0.000 1.180 84 H CB 0.492 30.259 29.762 0.008 0.000 1.408 84 H HN 0.491 nan 8.280 nan 0.000 0.563 85 Q N 0.622 120.369 119.800 -0.088 0.000 2.472 85 Q HA 0.204 4.544 4.340 0.002 0.000 0.281 85 Q C -1.747 174.193 176.000 -0.099 0.000 0.997 85 Q CA -1.005 54.766 55.803 -0.052 0.000 0.828 85 Q CB 1.879 30.613 28.738 -0.006 0.000 1.443 85 Q HN 0.286 nan 8.270 nan 0.000 0.390 86 D N 1.043 121.407 120.400 -0.060 0.000 2.384 86 D HA 0.202 4.843 4.640 0.002 0.000 0.250 86 D C 0.491 176.784 176.300 -0.012 0.000 1.029 86 D CA -0.739 53.216 54.000 -0.074 0.000 0.990 86 D CB 0.868 41.622 40.800 -0.076 0.000 1.175 86 D HN 0.468 nan 8.370 nan 0.000 0.532 87 L N 0.218 121.421 121.223 -0.033 0.000 2.141 87 L HA 0.001 4.342 4.340 0.002 0.000 0.209 87 L C 2.049 178.983 176.870 0.106 0.000 1.094 87 L CA 1.721 56.594 54.840 0.055 0.000 0.763 87 L CB -0.658 41.388 42.059 -0.023 0.000 0.908 87 L HN 0.633 nan 8.230 nan 0.000 0.437 88 K N -0.047 120.379 120.400 0.044 0.000 1.985 88 K HA -0.280 4.041 4.320 0.002 0.000 0.210 88 K C 2.306 178.947 176.600 0.067 0.000 1.047 88 K CA 2.001 58.319 56.287 0.052 0.000 0.932 88 K CB -0.234 32.279 32.500 0.022 0.000 0.716 88 K HN 0.238 nan 8.250 nan 0.000 0.439 89 K N -0.434 120.005 120.400 0.066 0.000 2.113 89 K HA -0.200 4.121 4.320 0.002 0.000 0.208 89 K C 1.940 178.617 176.600 0.129 0.000 1.047 89 K CA 1.673 58.006 56.287 0.077 0.000 0.928 89 K CB -0.291 32.250 32.500 0.067 0.000 0.716 89 K HN 0.212 nan 8.250 nan 0.000 0.446 90 F N 0.804 120.757 119.950 0.004 0.000 2.325 90 F HA 0.023 4.550 4.527 0.001 0.000 0.299 90 F C 1.799 177.618 175.800 0.032 0.000 1.090 90 F CA 1.106 59.118 58.000 0.020 0.000 1.392 90 F CB 0.005 39.034 39.000 0.048 0.000 1.053 90 F HN 0.010 nan 8.300 nan 0.000 0.521 91 M N -0.309 119.289 119.600 -0.004 0.000 2.123 91 M HA -0.164 4.317 4.480 0.002 0.000 0.263 91 M C 1.715 177.953 176.300 -0.104 0.000 1.069 91 M CA 1.536 56.783 55.300 -0.088 0.000 1.133 91 M CB -0.569 32.046 32.600 0.025 0.000 1.356 91 M HN -0.048 nan 8.290 nan 0.000 0.415 92 D N 0.849 121.226 120.400 -0.039 0.000 2.149 92 D HA -0.126 4.515 4.640 0.002 0.000 0.198 92 D C 1.806 178.067 176.300 -0.066 0.000 0.990 92 D CA 1.602 55.582 54.000 -0.033 0.000 0.839 92 D CB -0.161 40.641 40.800 0.003 0.000 0.948 92 D HN 0.347 nan 8.370 nan 0.000 0.460 93 A N -0.154 122.608 122.820 -0.096 0.000 2.067 93 A HA 0.022 4.343 4.320 0.002 0.000 0.217 93 A C 2.007 179.470 177.584 -0.202 0.000 1.156 93 A CA 0.708 52.673 52.037 -0.120 0.000 0.683 93 A CB 0.152 19.103 19.000 -0.081 0.000 0.808 93 A HN 0.084 nan 8.150 nan 0.000 0.455 94 S N -0.446 115.074 115.700 -0.300 0.000 2.572 94 S HA 0.389 4.860 4.470 0.002 0.000 0.228 94 S C 1.676 176.168 174.600 -0.179 0.000 0.963 94 S CA 0.298 58.310 58.200 -0.313 0.000 0.939 94 S CB 0.317 63.181 63.200 -0.560 0.000 0.804 94 S HN 0.686 nan 8.310 nan 0.000 0.480 95 A N 1.262 124.006 122.820 -0.128 0.000 1.972 95 A HA -0.029 4.292 4.320 0.002 0.000 0.219 95 A C 1.832 179.378 177.584 -0.062 0.000 1.169 95 A CA 1.220 53.208 52.037 -0.081 0.000 0.635 95 A CB -0.345 18.620 19.000 -0.058 0.000 0.810 95 A HN 0.421 nan 8.150 nan 0.000 0.446 96 L N -0.442 120.746 121.223 -0.058 0.000 2.131 96 L HA -0.025 4.316 4.340 0.002 0.000 0.206 96 L C 2.593 179.440 176.870 -0.038 0.000 1.087 96 L CA 2.392 57.207 54.840 -0.041 0.000 0.767 96 L CB -0.584 41.456 42.059 -0.032 0.000 0.917 96 L HN 0.623 nan 8.230 nan 0.000 0.441 97 T N -4.184 110.344 114.554 -0.045 0.000 3.010 97 T HA 0.514 4.865 4.350 0.002 0.000 0.257 97 T C 0.859 175.533 174.700 -0.042 0.000 1.020 97 T CA 0.190 62.268 62.100 -0.036 0.000 0.938 97 T CB 0.206 69.060 68.868 -0.024 0.000 1.049 97 T HN 0.392 nan 8.240 nan 0.000 0.522 98 G N 1.726 110.489 108.800 -0.062 0.000 2.716 98 G HA2 -0.102 3.859 3.960 0.002 0.000 0.686 98 G HA3 -0.102 3.859 3.960 0.002 0.000 0.686 98 G C -0.475 174.379 174.900 -0.075 0.000 1.337 98 G CA -0.660 44.403 45.100 -0.062 0.000 0.829 98 G HN 0.654 nan 8.290 nan 0.000 0.599 99 I N 2.646 123.166 120.570 -0.084 0.000 2.752 99 I HA 0.060 4.231 4.170 0.002 0.000 0.289 99 I C -1.344 174.782 176.117 0.015 0.000 1.197 99 I CA -0.865 60.410 61.300 -0.042 0.000 1.432 99 I CB 0.400 38.437 38.000 0.061 0.000 1.359 99 I HN 0.265 nan 8.210 nan 0.000 0.571 100 P HA -0.055 nan 4.420 nan 0.000 0.265 100 P C 0.556 177.878 177.300 0.036 0.000 1.193 100 P CA -0.260 62.854 63.100 0.022 0.000 0.765 100 P CB 0.623 32.333 31.700 0.017 0.000 0.823 101 L N 7.118 128.370 121.223 0.047 0.000 2.051 101 L HA -0.148 4.193 4.340 0.002 0.000 0.214 101 L C -0.936 175.958 176.870 0.040 0.000 1.076 101 L CA 2.590 57.478 54.840 0.081 0.000 0.758 101 L CB -1.894 40.215 42.059 0.083 0.000 0.890 101 L HN 0.416 nan 8.230 nan 0.000 0.433 102 P HA -0.170 nan 4.420 nan 0.000 0.216 102 P C 1.864 179.123 177.300 -0.068 0.000 1.150 102 P CA 1.199 64.266 63.100 -0.054 0.000 0.837 102 P CB -0.065 31.603 31.700 -0.054 0.000 0.786 103 L N -1.007 120.167 121.223 -0.081 0.000 2.095 103 L HA -0.006 4.335 4.340 0.002 0.000 0.204 103 L C 2.194 178.939 176.870 -0.209 0.000 1.080 103 L CA 1.394 56.105 54.840 -0.217 0.000 0.759 103 L CB -1.090 40.838 42.059 -0.217 0.000 0.914 103 L HN -0.169 nan 8.230 nan 0.000 0.439 104 I N -0.158 120.421 120.570 0.015 0.000 2.151 104 I HA -0.387 3.784 4.170 0.002 0.000 0.243 104 I C 2.573 178.826 176.117 0.226 0.000 1.080 104 I CA 1.892 63.310 61.300 0.196 0.000 1.339 104 I CB -0.455 37.717 38.000 0.286 0.000 1.039 104 I HN 0.333 nan 8.210 nan 0.000 0.409 105 K N 0.544 121.044 120.400 0.167 0.000 2.026 105 K HA -0.218 4.103 4.320 0.002 0.000 0.208 105 K C 2.383 179.127 176.600 0.241 0.000 1.048 105 K CA 1.858 58.253 56.287 0.179 0.000 0.929 105 K CB -0.132 32.291 32.500 -0.127 0.000 0.713 105 K HN 0.178 nan 8.250 nan 0.000 0.439 106 S N -0.476 115.279 115.700 0.092 0.000 2.368 106 S HA -0.164 4.307 4.470 0.002 0.000 0.225 106 S C 1.947 176.703 174.600 0.260 0.000 1.030 106 S CA 0.990 59.259 58.200 0.116 0.000 0.999 106 S CB -0.387 62.804 63.200 -0.016 0.000 0.844 106 S HN 0.393 nan 8.310 nan 0.000 0.459 107 Y N 1.059 121.436 120.300 0.127 0.000 2.200 107 Y HA 0.063 4.614 4.550 0.002 0.000 0.290 107 Y C 2.294 178.243 175.900 0.081 0.000 1.137 107 Y CA 0.494 58.649 58.100 0.091 0.000 1.163 107 Y CB -1.209 37.308 38.460 0.095 0.000 0.988 107 Y HN 0.321 nan 8.280 nan 0.000 0.518 108 L N -0.916 120.477 121.223 0.284 0.000 2.083 108 L HA -0.194 4.147 4.340 0.002 0.000 0.209 108 L C 2.199 179.124 176.870 0.092 0.000 1.083 108 L CA 1.469 56.406 54.840 0.162 0.000 0.752 108 L CB -1.092 41.019 42.059 0.087 0.000 0.899 108 L HN 0.127 nan 8.230 nan 0.000 0.433 109 F N 0.019 119.908 119.950 -0.103 0.000 2.146 109 F HA -0.207 4.320 4.527 0.001 0.000 0.298 109 F C 2.425 178.080 175.800 -0.242 0.000 1.096 109 F CA 1.807 59.520 58.000 -0.479 0.000 1.275 109 F CB -0.184 38.530 39.000 -0.476 0.000 1.008 109 F HN 0.218 nan 8.300 nan 0.000 0.480 110 Q N -0.044 119.726 119.800 -0.050 0.000 2.123 110 Q HA -0.105 4.236 4.340 0.002 0.000 0.199 110 Q C 2.310 178.246 176.000 -0.108 0.000 0.966 110 Q CA 1.535 57.286 55.803 -0.087 0.000 0.845 110 Q CB -0.186 28.583 28.738 0.052 0.000 0.907 110 Q HN 0.449 nan 8.270 nan 0.000 0.439 111 L N 0.283 121.466 121.223 -0.067 0.000 2.056 111 L HA -0.192 4.149 4.340 0.002 0.000 0.207 111 L C 2.262 179.067 176.870 -0.108 0.000 1.078 111 L CA 0.914 55.714 54.840 -0.066 0.000 0.749 111 L CB -0.414 41.627 42.059 -0.031 0.000 0.901 111 L HN 0.237 nan 8.230 nan 0.000 0.433 112 L N -0.646 120.487 121.223 -0.150 0.000 2.079 112 L HA -0.260 4.081 4.340 0.002 0.000 0.210 112 L C 2.741 179.465 176.870 -0.243 0.000 1.081 112 L CA 1.330 56.063 54.840 -0.177 0.000 0.752 112 L CB -0.437 41.501 42.059 -0.203 0.000 0.896 112 L HN 0.347 nan 8.230 nan 0.000 0.433 113 Q N -0.596 119.007 119.800 -0.327 0.000 2.084 113 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 113 Q C 2.315 178.107 176.000 -0.346 0.000 0.978 113 Q CA 1.522 57.153 55.803 -0.286 0.000 0.844 113 Q CB -0.430 28.166 28.738 -0.237 0.000 0.898 113 Q HN 0.615 nan 8.270 nan 0.000 0.426 114 G N 0.717 109.319 108.800 -0.330 0.000 2.418 114 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 114 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 114 G C 1.396 176.075 174.900 -0.368 0.000 1.158 114 G CA 0.415 45.252 45.100 -0.440 0.000 0.771 114 G HN 0.156 nan 8.290 nan 0.000 0.545 115 L N 0.544 121.610 121.223 -0.261 0.000 2.046 115 L HA -0.067 4.274 4.340 0.002 0.000 0.208 115 L C 3.436 180.031 176.870 -0.457 0.000 1.077 115 L CA 1.096 55.712 54.840 -0.373 0.000 0.747 115 L CB -0.498 41.402 42.059 -0.265 0.000 0.896 115 L HN 0.331 nan 8.230 nan 0.000 0.432 116 A N -0.117 122.564 122.820 -0.232 0.000 1.902 116 A HA -0.281 4.040 4.320 0.002 0.000 0.217 116 A C 2.149 179.683 177.584 -0.084 0.000 1.181 116 A CA 1.556 53.535 52.037 -0.097 0.000 0.623 116 A CB -0.821 18.140 19.000 -0.065 0.000 0.818 116 A HN 0.389 nan 8.150 nan 0.000 0.443 117 F N 0.649 120.423 119.950 -0.292 0.000 2.046 117 F HA -0.272 4.256 4.527 0.001 0.000 0.297 117 F C 2.510 178.242 175.800 -0.115 0.000 1.123 117 F CA 1.971 59.828 58.000 -0.238 0.000 1.199 117 F CB -0.779 37.905 39.000 -0.526 0.000 0.972 117 F HN 0.308 nan 8.300 nan 0.000 0.474 118 C N -0.058 119.035 119.300 -0.345 0.000 2.440 118 C HA -0.152 4.309 4.460 0.002 0.000 0.278 118 C C 2.615 177.584 174.990 -0.036 0.000 1.295 118 C CA 1.272 60.081 59.018 -0.348 0.000 1.738 118 C CB -1.875 25.454 27.740 -0.685 0.000 1.987 118 C HN 0.564 nan 8.230 nan 0.000 0.492 119 H N 1.141 120.196 119.070 -0.025 0.000 2.387 119 H HA -0.153 4.404 4.556 0.001 0.000 0.299 119 H C 2.471 177.767 175.328 -0.055 0.000 1.099 119 H CA 1.597 57.655 56.048 0.018 0.000 1.315 119 H CB -0.064 29.728 29.762 0.050 0.000 1.380 119 H HN 0.616 nan 8.280 nan 0.000 0.513 120 S N 0.329 116.016 115.700 -0.021 0.000 2.447 120 S HA -0.147 4.324 4.470 0.002 0.000 0.233 120 S C 1.191 175.606 174.600 -0.308 0.000 1.006 120 S CA 0.994 59.099 58.200 -0.158 0.000 0.957 120 S CB -0.241 62.829 63.200 -0.215 0.000 0.773 120 S HN 0.513 nan 8.310 nan 0.000 0.507 121 H N 1.346 120.269 119.070 -0.246 0.000 2.519 121 H HA 0.452 5.009 4.556 0.002 0.000 0.289 121 H C 0.298 175.577 175.328 -0.082 0.000 1.040 121 H CA -0.144 55.784 56.048 -0.200 0.000 1.165 121 H CB -0.050 29.524 29.762 -0.313 0.000 1.462 121 H HN 0.327 nan 8.280 nan 0.000 0.555 122 R N -0.918 119.607 120.500 0.041 0.000 3.641 122 R HA -0.130 4.211 4.340 0.002 0.000 0.286 122 R C -1.004 175.366 176.300 0.117 0.000 1.153 122 R CA 0.443 56.582 56.100 0.065 0.000 0.775 122 R CB -2.307 28.009 30.300 0.026 0.000 1.215 122 R HN 0.064 nan 8.270 nan 0.000 0.474 123 V N 2.236 122.258 119.914 0.180 0.000 2.417 123 V HA 0.439 4.560 4.120 0.002 0.000 0.291 123 V C 0.609 176.976 176.094 0.456 0.000 1.024 123 V CA -0.670 61.777 62.300 0.245 0.000 0.861 123 V CB 1.634 33.572 31.823 0.192 0.000 0.985 123 V HN 0.139 nan 8.190 nan 0.000 0.436 124 L N 3.177 124.612 121.223 0.354 0.000 2.352 124 L HA 0.570 4.911 4.340 0.002 0.000 0.269 124 L C 1.279 178.165 176.870 0.027 0.000 1.034 124 L CA -0.816 54.227 54.840 0.339 0.000 0.806 124 L CB 0.961 43.145 42.059 0.207 0.000 1.244 124 L HN 0.629 nan 8.230 nan 0.000 0.447 125 H N 1.339 120.160 119.070 -0.415 0.000 2.306 125 H HA 0.030 4.586 4.556 0.001 0.000 0.307 125 H C 1.501 176.681 175.328 -0.247 0.000 1.061 125 H CA 1.502 57.094 56.048 -0.761 0.000 1.359 125 H CB 0.609 29.745 29.762 -1.043 0.000 1.407 125 H HN 0.705 nan 8.280 nan 0.000 0.517 126 R N 0.064 120.609 120.500 0.075 0.000 3.606 126 R HA -0.180 4.161 4.340 0.002 0.000 0.439 126 R C -0.679 175.677 176.300 0.094 0.000 0.585 126 R CA 1.651 57.781 56.100 0.050 0.000 1.521 126 R CB -1.698 28.623 30.300 0.035 0.000 2.112 126 R HN 0.476 nan 8.270 nan 0.000 0.375 127 D N 0.834 121.412 120.400 0.297 0.000 2.938 127 D HA 0.318 4.959 4.640 0.002 0.000 0.369 127 D C -0.107 176.200 176.300 0.013 0.000 1.301 127 D CA -0.241 53.871 54.000 0.187 0.000 0.805 127 D CB 0.122 41.020 40.800 0.162 0.000 1.161 127 D HN 0.218 nan 8.370 nan 0.000 0.474 128 L N 1.652 122.753 121.223 -0.203 0.000 2.456 128 L HA 0.239 4.580 4.340 0.002 0.000 0.272 128 L C 0.591 177.277 176.870 -0.307 0.000 1.189 128 L CA 0.504 55.083 54.840 -0.436 0.000 0.846 128 L CB 0.484 42.348 42.059 -0.325 0.000 1.111 128 L HN 0.228 nan 8.230 nan 0.000 0.475 129 K N 1.691 121.843 120.400 -0.414 0.000 2.625 129 K HA 0.327 4.648 4.320 0.002 0.000 0.284 129 K C -2.856 173.486 176.600 -0.429 0.000 0.984 129 K CA -1.432 54.497 56.287 -0.595 0.000 0.865 129 K CB 1.311 33.626 32.500 -0.309 0.000 1.468 129 K HN -0.039 nan 8.250 nan 0.000 0.407 130 P HA -0.214 nan 4.420 nan 0.000 0.217 130 P C 0.870 178.082 177.300 -0.146 0.000 1.151 130 P CA 1.585 64.563 63.100 -0.203 0.000 0.849 130 P CB 0.176 31.821 31.700 -0.092 0.000 0.787 131 Q N -1.095 118.622 119.800 -0.138 0.000 2.224 131 Q HA -0.122 4.219 4.340 0.002 0.000 0.203 131 Q C 1.177 177.104 176.000 -0.123 0.000 0.970 131 Q CA 1.316 57.054 55.803 -0.109 0.000 0.865 131 Q CB -0.524 28.157 28.738 -0.096 0.000 0.922 131 Q HN 0.437 nan 8.270 nan 0.000 0.445 132 N N -0.489 118.123 118.700 -0.146 0.000 2.268 132 N HA 0.058 4.799 4.740 0.002 0.000 0.204 132 N C -0.535 174.882 175.510 -0.153 0.000 1.124 132 N CA 0.086 53.055 53.050 -0.134 0.000 0.838 132 N CB 0.193 38.632 38.487 -0.080 0.000 0.994 132 N HN 0.059 nan 8.380 nan 0.000 0.489 133 L N 1.119 122.239 121.223 -0.171 0.000 2.265 133 L HA 0.466 4.807 4.340 0.002 0.000 0.289 133 L C -0.492 176.264 176.870 -0.189 0.000 1.033 133 L CA -0.651 54.083 54.840 -0.177 0.000 0.814 133 L CB 1.089 43.035 42.059 -0.187 0.000 1.203 133 L HN 0.024 nan 8.230 nan 0.000 0.423 134 L N 5.402 126.507 121.223 -0.197 0.000 2.346 134 L HA 0.667 5.008 4.340 0.002 0.000 0.274 134 L C -0.235 176.493 176.870 -0.238 0.000 1.007 134 L CA -0.775 53.941 54.840 -0.206 0.000 0.818 134 L CB 2.266 44.207 42.059 -0.197 0.000 1.284 134 L HN 0.565 nan 8.230 nan 0.000 0.424 135 I N -0.261 120.166 120.570 -0.239 0.000 2.646 135 I HA 0.649 4.820 4.170 0.002 0.000 0.299 135 I C -0.954 175.071 176.117 -0.153 0.000 1.036 135 I CA -0.624 60.521 61.300 -0.259 0.000 1.074 135 I CB 2.126 39.897 38.000 -0.382 0.000 1.258 135 I HN 0.643 nan 8.210 nan 0.000 0.430 136 N N 1.308 119.947 118.700 -0.102 0.000 2.815 136 N HA 0.394 5.135 4.740 0.002 0.000 0.315 136 N C 0.413 175.897 175.510 -0.043 0.000 1.320 136 N CA -0.219 52.804 53.050 -0.046 0.000 0.846 136 N CB 0.562 39.043 38.487 -0.009 0.000 1.344 136 N HN 0.700 nan 8.380 nan 0.000 0.593 137 T N -3.284 111.253 114.554 -0.029 0.000 3.113 137 T HA 0.093 4.444 4.350 0.002 0.000 0.256 137 T C 0.298 174.995 174.700 -0.006 0.000 1.131 137 T CA 0.436 62.521 62.100 -0.024 0.000 1.074 137 T CB -0.231 68.617 68.868 -0.033 0.000 0.944 137 T HN 0.515 nan 8.240 nan 0.000 0.516 138 E N 1.253 121.453 120.200 0.000 0.000 2.465 138 E HA 0.253 4.604 4.350 0.002 0.000 0.191 138 E C 1.612 178.224 176.600 0.020 0.000 1.053 138 E CA 0.388 56.793 56.400 0.008 0.000 0.869 138 E CB -0.178 29.526 29.700 0.007 0.000 0.977 138 E HN 0.668 nan 8.360 nan 0.000 0.483 139 G N 1.235 110.055 108.800 0.033 0.000 2.159 139 G HA2 -0.304 3.657 3.960 0.002 0.000 0.256 139 G HA3 -0.304 3.657 3.960 0.002 0.000 0.256 139 G C 0.497 175.489 174.900 0.152 0.000 0.977 139 G CA 0.266 45.410 45.100 0.075 0.000 0.652 139 G HN 0.562 nan 8.290 nan 0.000 0.531 140 A N -0.547 122.325 122.820 0.087 0.000 2.279 140 A HA 0.859 5.180 4.320 0.002 0.000 0.303 140 A C 0.000 177.576 177.584 -0.013 0.000 1.108 140 A CA -0.034 52.041 52.037 0.063 0.000 0.830 140 A CB 1.083 20.087 19.000 0.007 0.000 1.106 140 A HN 1.316 nan 8.150 nan 0.000 0.493 141 I N 0.255 120.785 120.570 -0.066 0.000 2.582 141 I HA 0.492 4.663 4.170 0.002 0.000 0.292 141 I C -0.964 175.073 176.117 -0.132 0.000 1.066 141 I CA -0.544 60.612 61.300 -0.240 0.000 1.053 141 I CB 1.771 39.456 38.000 -0.525 0.000 1.241 141 I HN 0.683 nan 8.210 nan 0.000 0.421 142 K N 7.207 127.523 120.400 -0.140 0.000 2.426 142 K HA 0.552 4.873 4.320 0.002 0.000 0.251 142 K C -1.606 174.957 176.600 -0.061 0.000 0.941 142 K CA -0.837 55.406 56.287 -0.074 0.000 0.808 142 K CB 2.683 35.146 32.500 -0.062 0.000 1.265 142 K HN 0.441 nan 8.250 nan 0.000 0.432 143 L N 2.004 123.236 121.223 0.015 0.000 2.276 143 L HA 0.451 4.792 4.340 0.002 0.000 0.286 143 L C 0.140 177.075 176.870 0.109 0.000 1.061 143 L CA -0.462 54.431 54.840 0.088 0.000 0.807 143 L CB 1.377 43.618 42.059 0.304 0.000 1.177 143 L HN 0.671 nan 8.230 nan 0.000 0.429 144 A N 1.590 124.432 122.820 0.037 0.000 2.295 144 A HA 0.559 4.880 4.320 0.002 0.000 0.318 144 A C 0.092 177.720 177.584 0.074 0.000 1.134 144 A CA -0.414 51.583 52.037 -0.068 0.000 0.827 144 A CB 0.511 19.400 19.000 -0.184 0.000 1.136 144 A HN 0.872 nan 8.150 nan 0.000 0.493 145 D N -1.125 119.212 120.400 -0.106 0.000 2.945 145 D HA -0.169 4.472 4.640 0.002 0.000 0.225 145 D C -0.420 175.815 176.300 -0.108 0.000 1.158 145 D CA 1.134 55.120 54.000 -0.023 0.000 0.805 145 D CB -1.841 38.983 40.800 0.040 0.000 1.098 145 D HN 0.439 nan 8.370 nan 0.000 0.426 146 F N 0.814 120.738 119.950 -0.044 0.000 2.578 146 F HA 0.344 4.872 4.527 0.002 0.000 0.376 146 F C 1.944 177.677 175.800 -0.111 0.000 1.085 146 F CA 2.023 59.968 58.000 -0.091 0.000 1.260 146 F CB 0.655 39.712 39.000 0.096 0.000 1.095 146 F HN 0.209 nan 8.300 nan 0.000 0.573 147 G N 4.263 113.017 108.800 -0.076 0.000 2.205 147 G HA2 -0.318 3.643 3.960 0.002 0.000 0.261 147 G HA3 -0.318 3.643 3.960 0.002 0.000 0.261 147 G C 1.108 175.924 174.900 -0.141 0.000 0.980 147 G CA 0.464 45.562 45.100 -0.002 0.000 0.632 147 G HN 0.636 nan 8.290 nan 0.000 0.533 148 L N 0.081 121.200 121.223 -0.173 0.000 2.093 148 L HA 0.063 4.404 4.340 0.002 0.000 0.208 148 L C 3.311 179.959 176.870 -0.370 0.000 1.085 148 L CA 1.710 56.396 54.840 -0.256 0.000 0.755 148 L CB -0.864 41.175 42.059 -0.033 0.000 0.904 148 L HN 0.415 nan 8.230 nan 0.000 0.435 149 A N 0.042 122.801 122.820 -0.101 0.000 1.940 149 A HA -0.240 4.081 4.320 0.002 0.000 0.219 149 A C 2.411 179.971 177.584 -0.039 0.000 1.176 149 A CA 1.437 53.520 52.037 0.077 0.000 0.631 149 A CB -0.605 18.477 19.000 0.136 0.000 0.814 149 A HN 0.282 nan 8.150 nan 0.000 0.446 150 R N -0.682 119.759 120.500 -0.099 0.000 2.328 150 R HA 0.016 4.357 4.340 0.002 0.000 0.207 150 R C 1.745 177.908 176.300 -0.228 0.000 1.056 150 R CA 0.923 56.966 56.100 -0.095 0.000 1.016 150 R CB -0.196 30.072 30.300 -0.053 0.000 0.872 150 R HN 0.530 nan 8.270 nan 0.000 0.471 151 A N -0.784 121.758 122.820 -0.463 0.000 1.963 151 A HA 0.116 4.437 4.320 0.002 0.000 0.207 151 A C 0.923 177.983 177.584 -0.873 0.000 1.243 151 A CA 0.186 51.733 52.037 -0.817 0.000 0.728 151 A CB 0.272 18.495 19.000 -1.295 0.000 0.895 151 A HN 0.277 nan 8.150 nan 0.000 0.467 152 F N -0.654 119.115 119.950 -0.303 0.000 2.798 152 F HA 0.497 5.025 4.527 0.003 0.000 0.328 152 F C 1.065 176.932 175.800 0.112 0.000 1.098 152 F CA -0.319 57.563 58.000 -0.196 0.000 1.172 152 F CB 0.130 38.879 39.000 -0.419 0.000 1.072 152 F HN 0.342 nan 8.300 nan 0.000 0.555 153 G N 1.414 110.391 108.800 0.294 0.000 3.153 153 G HA2 -0.070 3.890 3.960 0.002 0.000 0.686 153 G HA3 -0.070 3.890 3.960 0.002 0.000 0.686 153 G C -0.785 174.335 174.900 0.367 0.000 0.995 153 G CA -0.864 44.413 45.100 0.296 0.000 0.783 153 G HN 0.084 nan 8.290 nan 0.000 0.551 154 V N 5.789 125.842 119.914 0.233 0.000 2.370 154 V HA 0.350 4.471 4.120 0.002 0.000 0.257 154 V C -0.349 175.777 176.094 0.053 0.000 1.064 154 V CA -0.335 62.023 62.300 0.098 0.000 0.975 154 V CB 0.339 32.206 31.823 0.073 0.000 1.067 154 V HN 0.828 nan 8.190 nan 0.000 0.485 155 P HA 0.369 nan 4.420 nan 0.000 0.282 155 P C 0.963 178.257 177.300 -0.009 0.000 1.287 155 P CA -0.447 62.662 63.100 0.014 0.000 0.792 155 P CB 1.523 33.231 31.700 0.014 0.000 1.163 156 V N -0.909 119.004 119.914 -0.003 0.000 2.346 156 V HA -0.020 4.101 4.120 0.002 0.000 0.244 156 V C 1.140 177.221 176.094 -0.021 0.000 1.037 156 V CA 1.465 63.758 62.300 -0.011 0.000 1.029 156 V CB -0.625 31.197 31.823 -0.002 0.000 0.663 156 V HN 0.477 nan 8.190 nan 0.000 0.454 157 R N 0.931 121.424 120.500 -0.013 0.000 2.604 157 R HA 0.482 4.823 4.340 0.002 0.000 0.287 157 R C 0.181 176.458 176.300 -0.038 0.000 0.970 157 R CA -0.220 55.869 56.100 -0.019 0.000 0.946 157 R CB 0.716 31.025 30.300 0.015 0.000 1.127 157 R HN 0.446 nan 8.270 nan 0.000 0.473 158 T N -1.793 112.726 114.554 -0.059 0.000 2.788 158 T HA 0.086 4.437 4.350 0.002 0.000 0.280 158 T C 1.542 176.203 174.700 -0.065 0.000 0.984 158 T CA -0.383 61.694 62.100 -0.039 0.000 0.972 158 T CB 0.246 69.104 68.868 -0.016 0.000 1.039 158 T HN 0.690 nan 8.240 nan 0.000 0.530 159 Y N -0.082 120.101 120.300 -0.195 0.000 2.315 159 Y HA -0.045 4.508 4.550 0.005 0.000 0.288 159 Y C 1.885 177.530 175.900 -0.425 0.000 1.154 159 Y CA 1.029 58.987 58.100 -0.235 0.000 1.229 159 Y CB -1.243 37.121 38.460 -0.159 0.000 0.980 159 Y HN 0.671 nan 8.280 nan 0.000 0.540 160 T N -2.919 111.026 114.554 -1.016 0.000 3.206 160 T HA 0.178 4.529 4.350 0.002 0.000 0.253 160 T C 0.137 174.494 174.700 -0.573 0.000 1.042 160 T CA 0.312 61.834 62.100 -0.963 0.000 0.931 160 T CB -0.548 67.831 68.868 -0.815 0.000 1.029 160 T HN 0.737 nan 8.240 nan 0.000 0.564 161 H N -0.872 118.096 119.070 -0.171 0.000 3.882 161 H HA -0.145 4.411 4.556 0.001 0.000 0.165 161 H C 0.355 175.628 175.328 -0.091 0.000 0.896 161 H CA 1.104 57.090 56.048 -0.104 0.000 1.243 161 H CB -1.571 28.134 29.762 -0.095 0.000 0.958 161 H HN 0.640 nan 8.280 nan 0.000 0.400 162 E N 2.276 122.446 120.200 -0.050 0.000 2.608 162 E HA 0.191 4.542 4.350 0.002 0.000 0.259 162 E C 0.023 176.592 176.600 -0.052 0.000 0.951 162 E CA 0.184 56.551 56.400 -0.055 0.000 0.945 162 E CB 0.645 30.296 29.700 -0.082 0.000 0.916 162 E HN 0.107 nan 8.360 nan 0.000 0.477 163 V N 5.500 125.383 119.914 -0.052 0.000 2.488 163 V HA 0.033 4.154 4.120 0.002 0.000 0.277 163 V C 0.345 176.386 176.094 -0.088 0.000 1.046 163 V CA -0.490 61.777 62.300 -0.055 0.000 0.986 163 V CB 1.246 33.042 31.823 -0.044 0.000 0.989 163 V HN 0.440 nan 8.190 nan 0.000 0.475 164 V N 4.699 124.564 119.914 -0.082 0.000 2.715 164 V HA 0.137 4.258 4.120 0.002 0.000 0.299 164 V C 0.833 176.853 176.094 -0.124 0.000 1.054 164 V CA -0.374 61.867 62.300 -0.099 0.000 1.077 164 V CB 1.173 32.950 31.823 -0.078 0.000 0.972 164 V HN 1.034 nan 8.190 nan 0.000 0.484 165 T N 4.815 119.265 114.554 -0.172 0.000 2.930 165 T HA 0.333 4.684 4.350 0.002 0.000 0.306 165 T C 0.909 175.553 174.700 -0.094 0.000 1.045 165 T CA -0.392 61.546 62.100 -0.271 0.000 1.134 165 T CB 0.616 69.296 68.868 -0.314 0.000 0.961 165 T HN 0.457 nan 8.240 nan 0.000 0.545 166 L N 0.308 121.510 121.223 -0.035 0.000 2.640 166 L HA 0.188 4.529 4.340 0.002 0.000 0.230 166 L C 1.583 178.547 176.870 0.156 0.000 1.123 166 L CA -0.235 54.647 54.840 0.069 0.000 0.900 166 L CB -0.153 41.949 42.059 0.071 0.000 1.146 166 L HN 0.689 nan 8.230 nan 0.000 0.484 167 W N -0.026 121.156 121.300 -0.198 0.000 2.392 167 W HA -0.149 4.512 4.660 0.002 0.000 0.279 167 W C 1.551 177.786 176.519 -0.475 0.000 1.225 167 W CA 0.567 57.650 57.345 -0.436 0.000 1.233 167 W CB -0.810 28.155 29.460 -0.824 0.000 1.122 167 W HN 0.219 nan 8.180 nan 0.000 0.561 168 Y N -1.056 119.469 120.300 0.376 0.000 2.531 168 Y HA 0.286 4.836 4.550 0.001 0.000 0.249 168 Y C 1.151 177.271 175.900 0.365 0.000 1.168 168 Y CA -0.905 57.404 58.100 0.348 0.000 1.226 168 Y CB -0.522 38.065 38.460 0.211 0.000 1.177 168 Y HN -0.335 nan 8.280 nan 0.000 0.527 169 R N 1.913 122.592 120.500 0.298 0.000 2.401 169 R HA 0.499 4.840 4.340 0.002 0.000 0.299 169 R C 0.243 176.490 176.300 -0.089 0.000 1.064 169 R CA -0.140 56.029 56.100 0.116 0.000 1.000 169 R CB 0.387 30.697 30.300 0.017 0.000 0.973 169 R HN 0.245 nan 8.270 nan 0.000 0.438 170 A N 6.470 129.094 122.820 -0.326 0.000 2.483 170 A HA 0.185 4.506 4.320 0.002 0.000 0.238 170 A C -1.584 175.609 177.584 -0.651 0.000 1.070 170 A CA -1.228 50.242 52.037 -0.944 0.000 0.770 170 A CB 0.164 18.894 19.000 -0.450 0.000 1.008 170 A HN 0.725 nan 8.150 nan 0.000 0.497 171 P HA -0.177 nan 4.420 nan 0.000 0.219 171 P C 1.090 178.476 177.300 0.144 0.000 1.150 171 P CA 1.426 64.414 63.100 -0.186 0.000 0.814 171 P CB 0.052 31.787 31.700 0.057 0.000 0.787 172 E N 0.633 120.965 120.200 0.219 0.000 2.204 172 E HA -0.143 4.208 4.350 0.002 0.000 0.195 172 E C 2.048 178.753 176.600 0.176 0.000 0.990 172 E CA 1.006 57.623 56.400 0.362 0.000 0.821 172 E CB -1.153 28.793 29.700 0.411 0.000 0.750 172 E HN 0.305 nan 8.360 nan 0.000 0.477 173 I N 0.912 121.503 120.570 0.034 0.000 2.233 173 I HA -0.205 3.966 4.170 0.002 0.000 0.243 173 I C 2.662 178.791 176.117 0.020 0.000 1.093 173 I CA 0.699 61.997 61.300 -0.002 0.000 1.380 173 I CB -0.253 37.625 38.000 -0.204 0.000 1.067 173 I HN 0.005 nan 8.210 nan 0.000 0.413 174 L N 0.351 121.563 121.223 -0.018 0.000 2.187 174 L HA -0.194 4.147 4.340 0.002 0.000 0.213 174 L C 2.070 178.970 176.870 0.050 0.000 1.100 174 L CA 1.208 56.041 54.840 -0.012 0.000 0.765 174 L CB -0.392 41.625 42.059 -0.070 0.000 0.904 174 L HN 0.290 nan 8.230 nan 0.000 0.437 175 L N -0.415 120.872 121.223 0.106 0.000 2.612 175 L HA 0.190 4.531 4.340 0.002 0.000 0.230 175 L C 1.247 178.183 176.870 0.110 0.000 1.140 175 L CA 0.363 55.291 54.840 0.146 0.000 0.896 175 L CB -0.256 41.900 42.059 0.161 0.000 1.065 175 L HN 0.430 nan 8.230 nan 0.000 0.447 176 G N -0.335 108.522 108.800 0.095 0.000 2.149 176 G HA2 -0.298 3.663 3.960 0.002 0.000 0.235 176 G HA3 -0.298 3.663 3.960 0.002 0.000 0.235 176 G C 0.260 175.201 174.900 0.068 0.000 1.018 176 G CA 0.005 45.150 45.100 0.075 0.000 0.728 176 G HN 0.353 nan 8.290 nan 0.000 0.508 177 C N 1.108 120.476 119.300 0.112 0.000 2.648 177 C HA 0.495 4.956 4.460 0.002 0.000 0.419 177 C C 2.047 177.052 174.990 0.026 0.000 1.352 177 C CA 0.526 59.605 59.018 0.100 0.000 1.816 177 C CB -0.057 27.801 27.740 0.196 0.000 2.598 177 C HN 0.609 nan 8.230 nan 0.000 0.598 178 K N 3.613 123.858 120.400 -0.259 0.000 2.361 178 K HA 0.023 4.344 4.320 0.002 0.000 0.196 178 K C -0.638 175.368 176.600 -0.991 0.000 1.039 178 K CA 0.768 56.659 56.287 -0.660 0.000 1.001 178 K CB 0.015 31.980 32.500 -0.891 0.000 0.795 178 K HN 0.716 nan 8.250 nan 0.000 0.495 179 Y N 1.612 121.836 120.300 -0.128 0.000 2.491 179 Y HA 0.270 4.822 4.550 0.002 0.000 0.334 179 Y C -0.364 175.553 175.900 0.027 0.000 0.969 179 Y CA -1.578 56.444 58.100 -0.130 0.000 1.241 179 Y CB -0.039 38.394 38.460 -0.045 0.000 1.105 179 Y HN -0.072 nan 8.280 nan 0.000 0.503 180 Y N 1.425 121.805 120.300 0.133 0.000 2.346 180 Y HA 0.373 4.924 4.550 0.002 0.000 0.330 180 Y C 0.971 176.925 175.900 0.091 0.000 1.178 180 Y CA -0.707 57.447 58.100 0.092 0.000 1.331 180 Y CB 1.077 39.575 38.460 0.063 0.000 1.253 180 Y HN 0.529 nan 8.280 nan 0.000 0.529 181 S N -0.937 114.897 115.700 0.225 0.000 2.726 181 S HA 0.179 4.650 4.470 0.002 0.000 0.308 181 S C 0.964 175.588 174.600 0.041 0.000 1.115 181 S CA -0.215 58.050 58.200 0.109 0.000 0.965 181 S CB 1.228 64.478 63.200 0.082 0.000 1.145 181 S HN 0.778 nan 8.310 nan 0.000 0.532 182 T N -1.806 112.687 114.554 -0.102 0.000 2.946 182 T HA -0.059 4.292 4.350 0.002 0.000 0.271 182 T C 1.791 176.389 174.700 -0.169 0.000 1.104 182 T CA 1.122 62.997 62.100 -0.376 0.000 1.114 182 T CB -0.948 67.365 68.868 -0.923 0.000 0.867 182 T HN 0.953 nan 8.240 nan 0.000 0.513 183 A N 1.627 124.433 122.820 -0.023 0.000 2.121 183 A HA 0.152 4.473 4.320 0.002 0.000 0.218 183 A C 2.625 180.294 177.584 0.141 0.000 1.154 183 A CA 1.261 53.340 52.037 0.070 0.000 0.679 183 A CB -0.917 18.125 19.000 0.071 0.000 0.795 183 A HN 0.790 nan 8.150 nan 0.000 0.458 184 V N -2.170 117.812 119.914 0.114 0.000 2.515 184 V HA -0.179 3.942 4.120 0.002 0.000 0.250 184 V C 1.629 177.849 176.094 0.210 0.000 1.058 184 V CA 2.335 64.713 62.300 0.130 0.000 1.064 184 V CB -0.696 31.144 31.823 0.029 0.000 0.675 184 V HN 0.373 nan 8.190 nan 0.000 0.461 185 D N 0.624 121.153 120.400 0.215 0.000 2.123 185 D HA -0.038 4.603 4.640 0.002 0.000 0.200 185 D C 2.257 178.709 176.300 0.253 0.000 0.976 185 D CA 1.375 55.524 54.000 0.248 0.000 0.831 185 D CB -0.116 40.917 40.800 0.388 0.000 0.974 185 D HN 0.397 nan 8.370 nan 0.000 0.469 186 I N 0.847 121.582 120.570 0.274 0.000 2.127 186 I HA -0.254 3.917 4.170 0.002 0.000 0.241 186 I C 2.407 178.658 176.117 0.223 0.000 1.075 186 I CA 0.897 62.332 61.300 0.225 0.000 1.334 186 I CB -1.192 36.932 38.000 0.207 0.000 1.040 186 I HN 0.294 nan 8.210 nan 0.000 0.405 187 W N 2.176 123.536 121.300 0.100 0.000 2.301 187 W HA -0.302 4.358 4.660 0.001 0.000 0.325 187 W C 2.650 179.259 176.519 0.151 0.000 1.250 187 W CA 2.406 59.814 57.345 0.105 0.000 1.261 187 W CB -0.580 28.928 29.460 0.080 0.000 1.157 187 W HN 0.131 nan 8.180 nan 0.000 0.473 188 S N 1.166 117.112 115.700 0.411 0.000 2.370 188 S HA -0.241 4.230 4.470 0.002 0.000 0.226 188 S C 1.697 176.398 174.600 0.168 0.000 1.033 188 S CA 1.599 59.999 58.200 0.334 0.000 1.011 188 S CB -0.925 62.429 63.200 0.256 0.000 0.852 188 S HN 0.266 nan 8.310 nan 0.000 0.457 189 L N 2.152 123.446 121.223 0.118 0.000 2.093 189 L HA 0.083 4.424 4.340 0.002 0.000 0.208 189 L C 2.251 179.183 176.870 0.103 0.000 1.085 189 L CA 1.752 56.638 54.840 0.077 0.000 0.755 189 L CB -1.327 40.775 42.059 0.072 0.000 0.904 189 L HN 0.303 nan 8.230 nan 0.000 0.435 190 G N -1.284 107.554 108.800 0.064 0.000 2.418 190 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 190 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 190 G C 1.622 176.513 174.900 -0.016 0.000 1.158 190 G CA 1.014 46.137 45.100 0.038 0.000 0.771 190 G HN 0.522 nan 8.290 nan 0.000 0.545 191 C N 0.316 119.580 119.300 -0.060 0.000 2.413 191 C HA 0.001 4.462 4.460 0.002 0.000 0.276 191 C C 2.846 177.916 174.990 0.134 0.000 1.248 191 C CA 0.606 59.631 59.018 0.013 0.000 1.742 191 C CB -0.972 26.905 27.740 0.228 0.000 2.017 191 C HN 0.483 nan 8.230 nan 0.000 0.481 192 I N -0.126 120.553 120.570 0.181 0.000 2.252 192 I HA -0.168 4.003 4.170 0.002 0.000 0.245 192 I C 2.417 178.645 176.117 0.186 0.000 1.102 192 I CA 1.254 62.639 61.300 0.140 0.000 1.385 192 I CB -0.561 37.436 38.000 -0.005 0.000 1.064 192 I HN 0.234 nan 8.210 nan 0.000 0.414 193 F N 2.348 122.304 119.950 0.011 0.000 2.065 193 F HA -0.314 4.214 4.527 0.001 0.000 0.298 193 F C 2.480 178.264 175.800 -0.027 0.000 1.112 193 F CA 1.493 59.500 58.000 0.012 0.000 1.212 193 F CB -0.950 38.042 39.000 -0.014 0.000 0.975 193 F HN 0.052 nan 8.300 nan 0.000 0.476 194 A N -0.186 122.539 122.820 -0.158 0.000 1.908 194 A HA -0.265 4.056 4.320 0.002 0.000 0.218 194 A C 2.304 179.773 177.584 -0.191 0.000 1.181 194 A CA 1.873 53.718 52.037 -0.321 0.000 0.627 194 A CB -1.115 17.669 19.000 -0.360 0.000 0.818 194 A HN 0.599 nan 8.150 nan 0.000 0.445 195 E N -0.686 119.468 120.200 -0.076 0.000 2.077 195 E HA -0.183 4.168 4.350 0.002 0.000 0.193 195 E C 2.084 178.693 176.600 0.014 0.000 0.989 195 E CA 1.275 57.663 56.400 -0.021 0.000 0.800 195 E CB -0.214 29.540 29.700 0.089 0.000 0.746 195 E HN 0.643 nan 8.360 nan 0.000 0.452 196 M N 0.076 119.723 119.600 0.078 0.000 2.106 196 M HA -0.197 4.284 4.480 0.002 0.000 0.259 196 M C 2.278 178.611 176.300 0.055 0.000 1.068 196 M CA 1.240 56.607 55.300 0.113 0.000 1.100 196 M CB -0.100 32.638 32.600 0.229 0.000 1.351 196 M HN 0.123 nan 8.290 nan 0.000 0.404 197 V N -0.184 119.726 119.914 -0.006 0.000 2.346 197 V HA -0.186 3.935 4.120 0.002 0.000 0.244 197 V C 2.525 178.573 176.094 -0.077 0.000 1.037 197 V CA 2.248 64.516 62.300 -0.053 0.000 1.029 197 V CB -0.920 30.791 31.823 -0.187 0.000 0.663 197 V HN 0.620 nan 8.190 nan 0.000 0.454 198 T N -2.793 111.693 114.554 -0.113 0.000 3.067 198 T HA 0.004 4.355 4.350 0.002 0.000 0.257 198 T C 1.125 175.771 174.700 -0.088 0.000 1.105 198 T CA 0.376 62.406 62.100 -0.116 0.000 1.104 198 T CB -0.131 68.638 68.868 -0.165 0.000 0.925 198 T HN 0.478 nan 8.240 nan 0.000 0.498 199 R N -0.237 120.224 120.500 -0.065 0.000 3.878 199 R HA -0.110 4.231 4.340 0.002 0.000 0.330 199 R C 0.005 176.272 176.300 -0.056 0.000 1.186 199 R CA 0.630 56.702 56.100 -0.047 0.000 0.885 199 R CB -1.920 28.352 30.300 -0.047 0.000 1.377 199 R HN 0.477 nan 8.270 nan 0.000 0.523 200 R N -0.008 120.441 120.500 -0.085 0.000 2.673 200 R HA 0.636 4.976 4.340 0.002 0.000 0.281 200 R C -0.651 175.561 176.300 -0.147 0.000 0.991 200 R CA -0.092 55.937 56.100 -0.117 0.000 0.896 200 R CB 1.655 31.860 30.300 -0.157 0.000 1.201 200 R HN 0.176 nan 8.270 nan 0.000 0.457 201 A N 2.964 125.679 122.820 -0.175 0.000 2.531 201 A HA -0.000 4.321 4.320 0.002 0.000 0.236 201 A C 0.843 178.182 177.584 -0.408 0.000 1.062 201 A CA -0.145 51.738 52.037 -0.258 0.000 0.760 201 A CB 0.283 18.982 19.000 -0.501 0.000 0.995 201 A HN 0.721 nan 8.150 nan 0.000 0.501 202 L N 1.572 122.518 121.223 -0.461 0.000 2.044 202 L HA 0.203 4.544 4.340 0.002 0.000 0.205 202 L C 0.074 176.390 176.870 -0.923 0.000 1.075 202 L CA 1.859 56.228 54.840 -0.785 0.000 0.747 202 L CB -0.354 41.109 42.059 -0.993 0.000 0.903 202 L HN 0.601 nan 8.230 nan 0.000 0.435 203 F N 0.820 120.556 119.950 -0.356 0.000 2.769 203 F HA 0.390 4.917 4.527 0.001 0.000 0.358 203 F C -2.154 173.286 175.800 -0.599 0.000 1.285 203 F CA -2.501 55.287 58.000 -0.353 0.000 1.199 203 F CB 0.351 39.251 39.000 -0.167 0.000 1.558 203 F HN -0.004 nan 8.300 nan 0.000 0.583 204 P HA 0.152 nan 4.420 nan 0.000 0.220 204 P C 0.660 177.585 177.300 -0.624 0.000 1.806 204 P CA 0.224 62.350 63.100 -1.624 0.000 0.976 204 P CB 0.275 30.988 31.700 -1.646 0.000 1.952 205 G N 1.961 110.631 108.800 -0.217 0.000 2.491 205 G HA2 0.152 4.112 3.960 0.002 0.000 0.242 205 G HA3 0.152 4.112 3.960 0.002 0.000 0.242 205 G C 0.416 175.433 174.900 0.195 0.000 1.266 205 G CA -0.338 44.769 45.100 0.011 0.000 0.844 205 G HN 0.334 nan 8.290 nan 0.000 0.571 206 D N -1.429 119.028 120.400 0.096 0.000 2.535 206 D HA 0.168 4.809 4.640 0.002 0.000 0.229 206 D C 0.537 176.856 176.300 0.032 0.000 1.238 206 D CA 0.159 54.221 54.000 0.104 0.000 0.824 206 D CB 0.110 40.967 40.800 0.095 0.000 1.045 206 D HN 0.497 nan 8.370 nan 0.000 0.500 207 S N -1.642 114.055 115.700 -0.004 0.000 2.611 207 S HA 0.299 4.770 4.470 0.002 0.000 0.268 207 S C 0.410 174.963 174.600 -0.078 0.000 1.156 207 S CA -0.772 57.404 58.200 -0.040 0.000 0.817 207 S CB 1.507 64.673 63.200 -0.057 0.000 1.122 207 S HN -0.145 nan 8.310 nan 0.000 0.466 208 E N -0.179 119.966 120.200 -0.092 0.000 2.110 208 E HA -0.074 4.277 4.350 0.002 0.000 0.193 208 E C 1.469 177.931 176.600 -0.229 0.000 0.988 208 E CA 1.276 57.602 56.400 -0.123 0.000 0.804 208 E CB -0.210 29.436 29.700 -0.090 0.000 0.745 208 E HN 0.542 nan 8.360 nan 0.000 0.458 209 I N 1.227 121.625 120.570 -0.288 0.000 2.500 209 I HA -0.175 3.996 4.170 0.002 0.000 0.252 209 I C 1.780 177.543 176.117 -0.589 0.000 1.142 209 I CA 1.246 62.214 61.300 -0.553 0.000 1.451 209 I CB -0.055 37.625 38.000 -0.532 0.000 1.093 209 I HN -0.027 nan 8.210 nan 0.000 0.430 210 D N -0.550 119.664 120.400 -0.311 0.000 2.117 210 D HA -0.280 4.361 4.640 0.002 0.000 0.197 210 D C 2.149 178.329 176.300 -0.199 0.000 0.987 210 D CA 1.270 55.151 54.000 -0.199 0.000 0.829 210 D CB -0.002 40.738 40.800 -0.100 0.000 0.961 210 D HN 0.290 nan 8.370 nan 0.000 0.460 211 Q N -0.394 119.293 119.800 -0.189 0.000 2.020 211 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 211 Q C 1.978 177.799 176.000 -0.298 0.000 0.982 211 Q CA 1.105 56.807 55.803 -0.168 0.000 0.838 211 Q CB -0.646 28.034 28.738 -0.097 0.000 0.899 211 Q HN 0.329 nan 8.270 nan 0.000 0.423 212 L N -0.474 120.498 121.223 -0.417 0.000 2.012 212 L HA -0.124 4.217 4.340 0.002 0.000 0.210 212 L C 1.982 178.353 176.870 -0.831 0.000 1.073 212 L CA 1.739 56.166 54.840 -0.687 0.000 0.748 212 L CB -0.860 40.737 42.059 -0.770 0.000 0.891 212 L HN 0.293 nan 8.230 nan 0.000 0.431 213 F N -0.336 119.178 119.950 -0.727 0.000 2.325 213 F HA -0.037 4.491 4.527 0.002 0.000 0.299 213 F C 2.574 178.019 175.800 -0.591 0.000 1.090 213 F CA 0.629 58.246 58.000 -0.638 0.000 1.392 213 F CB -0.947 37.872 39.000 -0.302 0.000 1.053 213 F HN 0.131 nan 8.300 nan 0.000 0.521 214 R N 0.244 120.595 120.500 -0.247 0.000 2.075 214 R HA -0.124 4.217 4.340 0.002 0.000 0.232 214 R C 2.235 178.419 176.300 -0.193 0.000 1.126 214 R CA 1.487 57.475 56.100 -0.186 0.000 0.963 214 R CB -0.542 29.719 30.300 -0.066 0.000 0.858 214 R HN 0.228 nan 8.270 nan 0.000 0.435 215 I N 0.178 120.482 120.570 -0.442 0.000 2.163 215 I HA -0.295 3.876 4.170 0.002 0.000 0.243 215 I C 1.846 178.010 176.117 0.078 0.000 1.085 215 I CA 1.248 62.201 61.300 -0.578 0.000 1.347 215 I CB -0.337 37.363 38.000 -0.501 0.000 1.044 215 I HN 0.034 nan 8.210 nan 0.000 0.408 216 F N 1.228 121.159 119.950 -0.033 0.000 2.126 216 F HA -0.167 4.361 4.527 0.003 0.000 0.299 216 F C 2.669 178.437 175.800 -0.053 0.000 1.096 216 F CA 1.233 59.281 58.000 0.080 0.000 1.255 216 F CB -1.313 37.766 39.000 0.131 0.000 0.997 216 F HN 0.022 nan 8.300 nan 0.000 0.479 217 R N -0.657 119.706 120.500 -0.229 0.000 2.120 217 R HA -0.108 4.233 4.340 0.002 0.000 0.234 217 R C 2.045 178.297 176.300 -0.080 0.000 1.123 217 R CA 1.803 57.652 56.100 -0.419 0.000 0.975 217 R CB -0.619 29.279 30.300 -0.669 0.000 0.866 217 R HN 0.243 nan 8.270 nan 0.000 0.446 218 T N 0.615 115.188 114.554 0.032 0.000 2.901 218 T HA 0.085 4.436 4.350 0.002 0.000 0.252 218 T C 1.546 176.318 174.700 0.119 0.000 1.035 218 T CA 0.701 62.847 62.100 0.076 0.000 1.142 218 T CB 0.168 69.173 68.868 0.228 0.000 0.869 218 T HN 0.104 nan 8.240 nan 0.000 0.442 219 L N 0.649 122.004 121.223 0.219 0.000 2.640 219 L HA 0.394 4.734 4.340 0.002 0.000 0.230 219 L C 0.994 178.114 176.870 0.416 0.000 1.123 219 L CA -0.388 54.621 54.840 0.282 0.000 0.900 219 L CB -0.324 41.837 42.059 0.169 0.000 1.146 219 L HN 0.408 nan 8.230 nan 0.000 0.484 220 G N 0.484 109.495 108.800 0.351 0.000 2.862 220 G HA2 -0.206 3.755 3.960 0.002 0.000 0.686 220 G HA3 -0.206 3.755 3.960 0.002 0.000 0.686 220 G C -0.144 174.891 174.900 0.224 0.000 1.134 220 G CA -0.739 44.541 45.100 0.300 0.000 0.791 220 G HN -0.010 nan 8.290 nan 0.000 0.592 221 T N 5.186 119.779 114.554 0.065 0.000 2.908 221 T HA 0.395 4.746 4.350 0.002 0.000 0.301 221 T C -1.244 173.199 174.700 -0.428 0.000 1.019 221 T CA 0.542 62.396 62.100 -0.411 0.000 1.152 221 T CB 0.815 69.531 68.868 -0.253 0.000 0.966 221 T HN 0.638 nan 8.240 nan 0.000 0.540 222 P HA 0.321 nan 4.420 nan 0.000 0.275 222 P C -0.870 176.283 177.300 -0.245 0.000 1.228 222 P CA -0.450 62.302 63.100 -0.580 0.000 0.786 222 P CB 0.807 32.009 31.700 -0.830 0.000 0.927 223 D N -0.301 120.031 120.400 -0.114 0.000 2.758 223 D HA 0.187 4.828 4.640 0.002 0.000 0.279 223 D C 0.831 177.091 176.300 -0.066 0.000 1.111 223 D CA -0.591 53.358 54.000 -0.086 0.000 1.109 223 D CB 0.125 40.900 40.800 -0.042 0.000 1.428 223 D HN 0.107 nan 8.370 nan 0.000 0.586 224 E N -0.448 119.703 120.200 -0.082 0.000 2.265 224 E HA -0.056 4.295 4.350 0.002 0.000 0.196 224 E C 1.998 178.606 176.600 0.012 0.000 0.996 224 E CA 0.530 56.898 56.400 -0.054 0.000 0.832 224 E CB -0.140 29.514 29.700 -0.076 0.000 0.756 224 E HN 0.340 nan 8.360 nan 0.000 0.491 225 V N 1.311 121.237 119.914 0.021 0.000 2.223 225 V HA -0.226 3.895 4.120 0.002 0.000 0.244 225 V C 2.668 178.807 176.094 0.074 0.000 1.045 225 V CA 1.998 64.322 62.300 0.040 0.000 1.000 225 V CB -0.899 30.946 31.823 0.036 0.000 0.635 225 V HN 0.248 nan 8.190 nan 0.000 0.445 226 V N -4.312 115.665 119.914 0.105 0.000 2.871 226 V HA -0.019 4.102 4.120 0.002 0.000 0.256 226 V C 0.839 177.069 176.094 0.226 0.000 1.082 226 V CA 0.849 63.240 62.300 0.151 0.000 1.105 226 V CB -0.184 31.760 31.823 0.202 0.000 0.713 226 V HN 0.623 nan 8.190 nan 0.000 0.473 227 W N 2.341 123.638 121.300 -0.005 0.000 2.330 227 W HA 0.592 5.253 4.660 0.001 0.000 0.286 227 W C -3.316 173.181 176.519 -0.037 0.000 1.019 227 W CA -3.402 53.942 57.345 -0.001 0.000 1.485 227 W CB 0.802 30.255 29.460 -0.011 0.000 1.457 227 W HN 0.115 nan 8.180 nan 0.000 0.359 228 P HA 0.218 nan 4.420 nan 0.000 0.261 228 P C 0.911 178.252 177.300 0.068 0.000 1.183 228 P CA 2.390 65.557 63.100 0.113 0.000 0.761 228 P CB 0.775 32.538 31.700 0.104 0.000 0.785 229 G N 1.955 110.697 108.800 -0.097 0.000 2.234 229 G HA2 -0.323 3.638 3.960 0.002 0.000 0.235 229 G HA3 -0.323 3.638 3.960 0.002 0.000 0.235 229 G C 1.063 175.703 174.900 -0.432 0.000 0.997 229 G CA 0.150 45.141 45.100 -0.183 0.000 0.623 229 G HN 0.499 nan 8.290 nan 0.000 0.514 230 V N 2.078 121.574 119.914 -0.698 0.000 2.324 230 V HA -0.183 3.938 4.120 0.002 0.000 0.250 230 V C 3.091 178.669 176.094 -0.860 0.000 1.060 230 V CA 4.167 65.848 62.300 -1.030 0.000 1.042 230 V CB -0.636 30.543 31.823 -1.074 0.000 0.650 230 V HN 1.208 nan 8.190 nan 0.000 0.450 231 T N -3.377 110.648 114.554 -0.881 0.000 3.051 231 T HA -0.043 4.308 4.350 0.002 0.000 0.269 231 T C 1.466 175.853 174.700 -0.523 0.000 1.127 231 T CA 1.378 62.785 62.100 -1.155 0.000 1.107 231 T CB -0.212 68.219 68.868 -0.729 0.000 0.898 231 T HN 0.471 nan 8.240 nan 0.000 0.517 232 S N 0.435 115.931 115.700 -0.340 0.000 2.568 232 S HA 0.441 4.912 4.470 0.002 0.000 0.232 232 S C 0.430 174.968 174.600 -0.103 0.000 0.975 232 S CA -0.485 57.619 58.200 -0.161 0.000 0.949 232 S CB -0.185 62.939 63.200 -0.126 0.000 0.829 232 S HN 0.493 nan 8.310 nan 0.000 0.479 233 M N 1.971 121.496 119.600 -0.126 0.000 2.241 233 M HA 0.194 4.675 4.480 0.002 0.000 0.335 233 M C -1.614 174.706 176.300 0.032 0.000 1.122 233 M CA -2.050 53.222 55.300 -0.047 0.000 1.164 233 M CB 0.363 32.908 32.600 -0.092 0.000 1.459 233 M HN -0.121 nan 8.290 nan 0.000 0.461 234 P HA -0.175 nan 4.420 nan 0.000 0.216 234 P C 0.004 177.335 177.300 0.051 0.000 1.153 234 P CA 1.485 64.606 63.100 0.035 0.000 0.858 234 P CB 0.133 31.849 31.700 0.027 0.000 0.789 235 D N -3.257 117.196 120.400 0.089 0.000 2.424 235 D HA 0.040 4.681 4.640 0.002 0.000 0.220 235 D C 0.115 176.508 176.300 0.154 0.000 1.150 235 D CA -0.322 53.738 54.000 0.100 0.000 0.831 235 D CB -0.410 40.455 40.800 0.107 0.000 0.981 235 D HN 0.234 nan 8.370 nan 0.000 0.500 236 Y N 2.295 122.613 120.300 0.030 0.000 2.359 236 Y HA 0.174 4.725 4.550 0.002 0.000 0.330 236 Y C -0.101 175.571 175.900 -0.379 0.000 1.143 236 Y CA -0.044 58.051 58.100 -0.007 0.000 1.318 236 Y CB 0.578 39.029 38.460 -0.015 0.000 1.234 236 Y HN -0.369 nan 8.280 nan 0.000 0.522 237 K N 7.651 126.960 120.400 -1.819 0.000 2.426 237 K HA 0.262 4.583 4.320 0.002 0.000 0.254 237 K C -2.367 173.465 176.600 -1.281 0.000 0.936 237 K CA -1.995 53.539 56.287 -1.253 0.000 0.801 237 K CB 1.666 33.531 32.500 -1.059 0.000 1.139 237 K HN 0.395 nan 8.250 nan 0.000 0.424 238 P HA -0.193 nan 4.420 nan 0.000 0.217 238 P C 0.964 178.136 177.300 -0.214 0.000 1.148 238 P CA 1.340 64.331 63.100 -0.182 0.000 0.828 238 P CB 0.231 31.905 31.700 -0.043 0.000 0.783 239 S N -2.694 112.845 115.700 -0.268 0.000 2.607 239 S HA -0.008 4.463 4.470 0.002 0.000 0.224 239 S C 0.543 175.100 174.600 -0.072 0.000 0.969 239 S CA -0.170 57.941 58.200 -0.150 0.000 0.927 239 S CB -1.169 61.963 63.200 -0.114 0.000 0.772 239 S HN -0.140 nan 8.310 nan 0.000 0.533 240 F N 3.691 123.559 119.950 -0.137 0.000 2.572 240 F HA 0.355 4.883 4.527 0.002 0.000 0.370 240 F C -2.008 173.638 175.800 -0.258 0.000 1.103 240 F CA -2.675 55.271 58.000 -0.090 0.000 1.286 240 F CB -0.536 38.445 39.000 -0.031 0.000 1.105 240 F HN 0.058 nan 8.300 nan 0.000 0.583 241 P HA 0.075 nan 4.420 nan 0.000 0.269 241 P C -1.089 175.865 177.300 -0.577 0.000 1.215 241 P CA -0.199 62.511 63.100 -0.649 0.000 0.780 241 P CB 0.424 31.303 31.700 -1.368 0.000 0.898 242 K N 2.177 122.286 120.400 -0.486 0.000 2.354 242 K HA 0.238 4.559 4.320 0.002 0.000 0.257 242 K C -0.557 175.883 176.600 -0.268 0.000 1.062 242 K CA -0.310 55.818 56.287 -0.264 0.000 0.971 242 K CB 0.600 33.012 32.500 -0.148 0.000 1.305 242 K HN 0.467 nan 8.250 nan 0.000 0.449 243 W N 1.546 122.819 121.300 -0.046 0.000 2.313 243 W HA 0.395 5.056 4.660 0.002 0.000 0.328 243 W C 0.480 177.009 176.519 0.017 0.000 1.197 243 W CA -1.001 56.341 57.345 -0.005 0.000 1.235 243 W CB 1.127 30.604 29.460 0.027 0.000 1.158 243 W HN 0.457 nan 8.180 nan 0.000 0.578 244 A N 3.309 126.284 122.820 0.258 0.000 2.302 244 A HA 0.463 4.784 4.320 0.002 0.000 0.285 244 A C 0.301 178.000 177.584 0.192 0.000 1.105 244 A CA -0.598 51.546 52.037 0.178 0.000 0.816 244 A CB 0.505 19.579 19.000 0.123 0.000 1.067 244 A HN 0.711 nan 8.150 nan 0.000 0.489 245 R N 0.464 121.068 120.500 0.174 0.000 2.738 245 R HA 0.193 4.534 4.340 0.002 0.000 0.268 245 R C -0.276 176.102 176.300 0.129 0.000 1.062 245 R CA 0.102 56.309 56.100 0.178 0.000 1.158 245 R CB 0.317 30.739 30.300 0.204 0.000 1.046 245 R HN 0.836 nan 8.270 nan 0.000 0.493 246 Q N 1.103 120.962 119.800 0.097 0.000 2.241 246 Q HA 0.172 4.513 4.340 0.002 0.000 0.262 246 Q C -0.950 175.092 176.000 0.069 0.000 1.014 246 Q CA -0.916 54.916 55.803 0.049 0.000 0.885 246 Q CB 1.285 30.012 28.738 -0.018 0.000 1.311 246 Q HN 0.576 nan 8.270 nan 0.000 0.461 247 D N 0.410 120.843 120.400 0.056 0.000 2.390 247 D HA 0.030 4.671 4.640 0.002 0.000 0.249 247 D C 0.323 176.663 176.300 0.067 0.000 1.144 247 D CA 0.219 54.279 54.000 0.099 0.000 0.880 247 D CB 0.625 41.458 40.800 0.054 0.000 1.182 247 D HN 0.382 nan 8.370 nan 0.000 0.451 248 F N 1.402 121.321 119.950 -0.051 0.000 2.234 248 F HA -0.215 4.313 4.527 0.002 0.000 0.299 248 F C 2.749 178.489 175.800 -0.100 0.000 1.087 248 F CA 0.999 58.943 58.000 -0.093 0.000 1.340 248 F CB -0.530 38.404 39.000 -0.109 0.000 1.031 248 F HN 0.401 nan 8.300 nan 0.000 0.500 249 S N 0.013 115.775 115.700 0.103 0.000 2.380 249 S HA -0.343 4.128 4.470 0.002 0.000 0.229 249 S C 2.117 176.700 174.600 -0.028 0.000 1.043 249 S CA 1.803 60.017 58.200 0.024 0.000 1.038 249 S CB -0.710 62.506 63.200 0.027 0.000 0.872 249 S HN 0.511 nan 8.310 nan 0.000 0.456 250 K N 0.238 120.612 120.400 -0.043 0.000 2.243 250 K HA 0.114 4.435 4.320 0.002 0.000 0.201 250 K C 1.812 178.329 176.600 -0.138 0.000 1.051 250 K CA 0.886 57.127 56.287 -0.077 0.000 0.970 250 K CB -0.012 32.451 32.500 -0.062 0.000 0.755 250 K HN 0.390 nan 8.250 nan 0.000 0.465 251 V N 0.766 120.557 119.914 -0.205 0.000 2.379 251 V HA -0.094 4.027 4.120 0.002 0.000 0.243 251 V C 1.312 177.232 176.094 -0.291 0.000 1.035 251 V CA 1.193 63.305 62.300 -0.314 0.000 1.035 251 V CB 0.826 32.325 31.823 -0.538 0.000 0.673 251 V HN 0.269 nan 8.190 nan 0.000 0.457 252 V N -1.432 118.335 119.914 -0.245 0.000 2.699 252 V HA 0.442 4.563 4.120 0.002 0.000 0.311 252 V C -2.629 173.370 176.094 -0.158 0.000 1.160 252 V CA -2.045 60.118 62.300 -0.228 0.000 1.313 252 V CB -0.182 31.465 31.823 -0.294 0.000 1.553 252 V HN 0.299 nan 8.190 nan 0.000 0.630 253 P HA 0.333 nan 4.420 nan 0.000 0.271 253 P C -2.476 174.772 177.300 -0.087 0.000 1.216 253 P CA -1.151 61.898 63.100 -0.085 0.000 0.776 253 P CB 0.691 32.350 31.700 -0.069 0.000 0.881 254 P HA 0.225 nan 4.420 nan 0.000 0.253 254 P C -0.275 177.004 177.300 -0.035 0.000 1.863 254 P CA -0.700 62.375 63.100 -0.042 0.000 1.145 254 P CB 0.055 31.739 31.700 -0.026 0.000 1.666 255 L N 2.370 123.551 121.223 -0.070 0.000 2.540 255 L HA 0.056 4.396 4.340 0.002 0.000 0.276 255 L C 0.600 177.452 176.870 -0.031 0.000 1.212 255 L CA 0.492 55.288 54.840 -0.073 0.000 0.893 255 L CB -0.290 41.650 42.059 -0.199 0.000 1.138 255 L HN 0.137 nan 8.230 nan 0.000 0.491 256 D N 1.977 122.393 120.400 0.028 0.000 2.393 256 D HA 0.020 4.661 4.640 0.002 0.000 0.246 256 D C 0.735 177.049 176.300 0.022 0.000 1.275 256 D CA -0.134 53.892 54.000 0.044 0.000 0.979 256 D CB 0.418 41.273 40.800 0.093 0.000 1.101 256 D HN 0.591 nan 8.370 nan 0.000 0.505 257 E N -0.935 119.287 120.200 0.035 0.000 2.152 257 E HA -0.139 4.212 4.350 0.002 0.000 0.192 257 E C 1.145 177.768 176.600 0.039 0.000 0.983 257 E CA 1.147 57.559 56.400 0.020 0.000 0.818 257 E CB -0.106 29.608 29.700 0.023 0.000 0.758 257 E HN 0.426 nan 8.360 nan 0.000 0.467 258 D N -0.773 119.691 120.400 0.107 0.000 2.117 258 D HA -0.093 4.548 4.640 0.002 0.000 0.198 258 D C 1.839 178.149 176.300 0.017 0.000 0.982 258 D CA 1.352 55.479 54.000 0.211 0.000 0.828 258 D CB -0.478 40.526 40.800 0.339 0.000 0.967 258 D HN 0.353 nan 8.370 nan 0.000 0.464 259 G N 0.848 109.546 108.800 -0.170 0.000 2.421 259 G HA2 -0.280 3.681 3.960 0.002 0.000 0.216 259 G HA3 -0.280 3.681 3.960 0.002 0.000 0.216 259 G C 1.808 176.471 174.900 -0.395 0.000 1.171 259 G CA 0.449 45.133 45.100 -0.692 0.000 0.775 259 G HN 0.204 nan 8.290 nan 0.000 0.543 260 R N 0.144 120.508 120.500 -0.226 0.000 2.081 260 R HA -0.035 4.306 4.340 0.002 0.000 0.235 260 R C 2.980 179.130 176.300 -0.250 0.000 1.131 260 R CA 1.426 57.420 56.100 -0.177 0.000 0.960 260 R CB -0.333 29.920 30.300 -0.078 0.000 0.856 260 R HN 0.428 nan 8.270 nan 0.000 0.436 261 S N 0.539 116.137 115.700 -0.169 0.000 2.368 261 S HA -0.080 4.391 4.470 0.002 0.000 0.224 261 S C 1.866 176.351 174.600 -0.191 0.000 1.029 261 S CA 0.849 58.975 58.200 -0.124 0.000 0.988 261 S CB -0.145 63.097 63.200 0.071 0.000 0.838 261 S HN 0.357 nan 8.310 nan 0.000 0.462 262 L N 0.536 121.517 121.223 -0.403 0.000 2.046 262 L HA -0.040 4.301 4.340 0.002 0.000 0.208 262 L C 2.475 179.192 176.870 -0.256 0.000 1.077 262 L CA 1.584 56.085 54.840 -0.564 0.000 0.747 262 L CB -0.447 41.101 42.059 -0.851 0.000 0.896 262 L HN 0.436 nan 8.230 nan 0.000 0.432 263 L N -0.563 120.557 121.223 -0.172 0.000 2.017 263 L HA -0.236 4.105 4.340 0.002 0.000 0.208 263 L C 2.720 179.481 176.870 -0.181 0.000 1.073 263 L CA 2.187 56.984 54.840 -0.071 0.000 0.745 263 L CB -0.709 41.292 42.059 -0.097 0.000 0.894 263 L HN 0.242 nan 8.230 nan 0.000 0.432 264 S N -1.157 114.282 115.700 -0.435 0.000 2.387 264 S HA -0.266 4.205 4.470 0.002 0.000 0.230 264 S C 1.931 176.129 174.600 -0.670 0.000 1.035 264 S CA 1.745 59.514 58.200 -0.719 0.000 1.014 264 S CB -0.260 62.344 63.200 -0.994 0.000 0.836 264 S HN 0.705 nan 8.310 nan 0.000 0.466 265 Q N -0.450 119.046 119.800 -0.506 0.000 2.230 265 Q HA 0.096 4.437 4.340 0.002 0.000 0.202 265 Q C 2.111 177.980 176.000 -0.219 0.000 0.963 265 Q CA 1.033 56.561 55.803 -0.459 0.000 0.866 265 Q CB -0.130 28.540 28.738 -0.113 0.000 0.931 265 Q HN 0.604 nan 8.270 nan 0.000 0.452 266 M N -0.153 119.357 119.600 -0.149 0.000 2.419 266 M HA -0.021 4.460 4.480 0.002 0.000 0.264 266 M C 1.277 177.539 176.300 -0.062 0.000 1.082 266 M CA 0.952 56.228 55.300 -0.041 0.000 1.119 266 M CB 0.374 32.969 32.600 -0.009 0.000 1.398 266 M HN 0.133 nan 8.290 nan 0.000 0.453 267 L N -1.405 119.718 121.223 -0.168 0.000 2.769 267 L HA 0.178 4.519 4.340 0.002 0.000 0.240 267 L C 0.034 176.914 176.870 0.018 0.000 1.163 267 L CA -0.324 54.384 54.840 -0.220 0.000 0.962 267 L CB -0.511 41.380 42.059 -0.281 0.000 1.258 267 L HN 0.218 nan 8.230 nan 0.000 0.513 268 H N -1.247 117.858 119.070 0.060 0.000 3.001 268 H HA -0.100 4.457 4.556 0.002 0.000 0.334 268 H C 0.574 175.929 175.328 0.046 0.000 1.034 268 H CA 0.005 56.081 56.048 0.047 0.000 1.420 268 H CB 0.853 30.628 29.762 0.023 0.000 1.405 268 H HN 0.018 nan 8.280 nan 0.000 0.593 269 Y N 0.883 121.261 120.300 0.130 0.000 2.089 269 Y HA -0.210 4.341 4.550 0.001 0.000 0.282 269 Y C 1.482 176.776 175.900 -1.011 0.000 1.139 269 Y CA 1.474 59.425 58.100 -0.248 0.000 1.123 269 Y CB -0.097 38.359 38.460 -0.006 0.000 0.980 269 Y HN 0.655 nan 8.280 nan 0.000 0.493 270 D N 0.929 120.910 120.400 -0.698 0.000 2.382 270 D HA -0.007 4.634 4.640 0.002 0.000 0.259 270 D C -1.885 174.177 176.300 -0.397 0.000 1.224 270 D CA -1.660 51.806 54.000 -0.890 0.000 0.894 270 D CB 1.134 41.728 40.800 -0.342 0.000 1.127 270 D HN 0.059 nan 8.370 nan 0.000 0.487 271 P HA -0.101 nan 4.420 nan 0.000 0.219 271 P C 0.781 178.077 177.300 -0.007 0.000 1.146 271 P CA 0.785 63.839 63.100 -0.078 0.000 0.808 271 P CB 0.288 31.989 31.700 0.003 0.000 0.779 272 N N -0.186 118.507 118.700 -0.011 0.000 2.457 272 N HA -0.052 4.689 4.740 0.002 0.000 0.180 272 N C 1.266 176.782 175.510 0.011 0.000 1.050 272 N CA 0.886 53.948 53.050 0.019 0.000 0.906 272 N CB -0.034 38.474 38.487 0.036 0.000 0.968 272 N HN 0.344 nan 8.380 nan 0.000 0.445 273 K N 0.388 120.778 120.400 -0.016 0.000 2.352 273 K HA 0.118 4.439 4.320 0.002 0.000 0.194 273 K C 0.807 177.469 176.600 0.102 0.000 1.038 273 K CA -0.238 56.036 56.287 -0.021 0.000 1.023 273 K CB 0.547 32.941 32.500 -0.177 0.000 0.840 273 K HN -0.012 nan 8.250 nan 0.000 0.519 274 R N 2.062 122.637 120.500 0.126 0.000 2.585 274 R HA 0.071 4.412 4.340 0.002 0.000 0.275 274 R C -0.019 176.375 176.300 0.157 0.000 1.018 274 R CA -0.015 56.199 56.100 0.191 0.000 1.072 274 R CB 0.240 30.631 30.300 0.153 0.000 0.953 274 R HN 0.117 nan 8.270 nan 0.000 0.419 275 I N 3.003 123.667 120.570 0.156 0.000 2.813 275 I HA -0.075 4.095 4.170 0.002 0.000 0.287 275 I C 0.347 176.539 176.117 0.126 0.000 1.196 275 I CA 0.449 61.830 61.300 0.135 0.000 1.421 275 I CB 0.769 38.844 38.000 0.124 0.000 1.365 275 I HN 0.801 nan 8.210 nan 0.000 0.591 276 S N 5.689 121.462 115.700 0.121 0.000 2.617 276 S HA 0.391 4.862 4.470 0.002 0.000 0.269 276 S C 1.021 175.706 174.600 0.142 0.000 1.292 276 S CA -0.198 58.079 58.200 0.127 0.000 1.010 276 S CB 1.683 64.946 63.200 0.105 0.000 0.944 276 S HN 0.807 nan 8.310 nan 0.000 0.536 277 A N 1.779 124.704 122.820 0.175 0.000 1.908 277 A HA -0.139 4.182 4.320 0.002 0.000 0.218 277 A C 2.154 179.779 177.584 0.067 0.000 1.181 277 A CA 1.910 54.016 52.037 0.115 0.000 0.627 277 A CB -0.964 18.084 19.000 0.079 0.000 0.818 277 A HN 0.992 nan 8.150 nan 0.000 0.445 278 K N -0.246 120.199 120.400 0.075 0.000 2.025 278 K HA -0.044 4.277 4.320 0.002 0.000 0.207 278 K C 2.101 178.751 176.600 0.083 0.000 1.049 278 K CA 1.350 57.670 56.287 0.054 0.000 0.933 278 K CB -0.403 32.128 32.500 0.051 0.000 0.714 278 K HN 0.301 nan 8.250 nan 0.000 0.438 279 A N 1.128 124.010 122.820 0.104 0.000 1.933 279 A HA -0.049 4.272 4.320 0.002 0.000 0.218 279 A C 2.342 180.039 177.584 0.187 0.000 1.175 279 A CA 1.731 53.847 52.037 0.131 0.000 0.628 279 A CB -0.738 18.337 19.000 0.124 0.000 0.814 279 A HN 0.528 nan 8.150 nan 0.000 0.444 280 A N -0.357 122.577 122.820 0.190 0.000 1.969 280 A HA 0.044 4.365 4.320 0.002 0.000 0.218 280 A C 2.052 179.872 177.584 0.393 0.000 1.169 280 A CA 1.228 53.428 52.037 0.272 0.000 0.635 280 A CB -0.531 18.592 19.000 0.206 0.000 0.810 280 A HN 0.469 nan 8.150 nan 0.000 0.445 281 L N -1.030 120.316 121.223 0.206 0.000 2.191 281 L HA -0.165 4.176 4.340 0.002 0.000 0.212 281 L C 2.613 179.687 176.870 0.340 0.000 1.103 281 L CA 0.951 55.877 54.840 0.143 0.000 0.769 281 L CB -0.263 41.761 42.059 -0.058 0.000 0.908 281 L HN 0.437 nan 8.230 nan 0.000 0.438 282 A N -2.440 120.558 122.820 0.296 0.000 2.275 282 A HA -0.018 4.303 4.320 0.002 0.000 0.212 282 A C 0.858 178.615 177.584 0.288 0.000 1.201 282 A CA -0.199 51.990 52.037 0.255 0.000 0.843 282 A CB -0.524 18.571 19.000 0.159 0.000 0.873 282 A HN 0.296 nan 8.150 nan 0.000 0.492 283 H N 0.672 119.929 119.070 0.312 0.000 2.732 283 H HA 0.124 4.681 4.556 0.002 0.000 0.351 283 H C -1.821 173.623 175.328 0.194 0.000 1.090 283 H CA -1.193 54.990 56.048 0.225 0.000 1.431 283 H CB 1.243 31.134 29.762 0.215 0.000 1.447 283 H HN -0.007 nan 8.280 nan 0.000 0.582 284 P HA -0.179 nan 4.420 nan 0.000 0.218 284 P C 1.397 178.782 177.300 0.142 0.000 1.146 284 P CA 0.857 63.964 63.100 0.012 0.000 0.813 284 P CB -0.201 31.432 31.700 -0.112 0.000 0.778 285 F N -0.418 119.623 119.950 0.152 0.000 2.184 285 F HA -0.202 4.326 4.527 0.001 0.000 0.301 285 F C 1.390 176.942 175.800 -0.413 0.000 1.076 285 F CA 1.483 59.372 58.000 -0.184 0.000 1.295 285 F CB -0.694 38.053 39.000 -0.422 0.000 1.026 285 F HN -0.154 nan 8.300 nan 0.000 0.494 286 F N -0.215 119.784 119.950 0.081 0.000 2.773 286 F HA 0.069 4.597 4.527 0.001 0.000 0.304 286 F C 2.246 177.926 175.800 -0.199 0.000 1.129 286 F CA 0.096 58.002 58.000 -0.157 0.000 1.378 286 F CB -1.043 37.947 39.000 -0.017 0.000 1.095 286 F HN 0.048 nan 8.300 nan 0.000 0.565 287 Q N 1.497 121.290 119.800 -0.011 0.000 2.077 287 Q HA -0.233 4.108 4.340 0.002 0.000 0.206 287 Q C 0.830 176.782 176.000 -0.080 0.000 0.989 287 Q CA 2.230 58.018 55.803 -0.025 0.000 0.853 287 Q CB -0.281 28.442 28.738 -0.025 0.000 0.907 287 Q HN 0.498 nan 8.270 nan 0.000 0.418 288 D N -0.256 120.066 120.400 -0.129 0.000 2.491 288 D HA 0.052 4.693 4.640 0.002 0.000 0.228 288 D C 0.359 176.547 176.300 -0.187 0.000 1.183 288 D CA -0.332 53.584 54.000 -0.139 0.000 0.827 288 D CB -0.312 40.413 40.800 -0.124 0.000 0.989 288 D HN -0.021 nan 8.370 nan 0.000 0.494 289 V N 1.227 120.996 119.914 -0.241 0.000 2.901 289 V HA 0.305 4.426 4.120 0.002 0.000 0.307 289 V C 0.440 176.392 176.094 -0.237 0.000 1.084 289 V CA 0.962 63.082 62.300 -0.300 0.000 1.184 289 V CB 0.770 32.237 31.823 -0.594 0.000 0.941 289 V HN 0.659 nan 8.190 nan 0.000 0.493 290 T N 3.212 117.662 114.554 -0.174 0.000 2.804 290 T HA 0.470 4.821 4.350 0.002 0.000 0.290 290 T C -0.662 173.993 174.700 -0.075 0.000 1.099 290 T CA -0.887 61.147 62.100 -0.111 0.000 1.011 290 T CB 1.640 70.457 68.868 -0.084 0.000 1.291 290 T HN 0.676 nan 8.240 nan 0.000 0.523 291 K N 1.884 122.258 120.400 -0.044 0.000 2.562 291 K HA 0.432 4.753 4.320 0.002 0.000 0.206 291 K C -2.578 174.003 176.600 -0.032 0.000 1.033 291 K CA -1.702 54.572 56.287 -0.021 0.000 1.029 291 K CB 0.218 32.725 32.500 0.012 0.000 1.393 291 K HN 0.413 nan 8.250 nan 0.000 0.539 292 P HA -0.055 nan 4.420 nan 0.000 0.269 292 P C -0.739 176.537 177.300 -0.039 0.000 1.215 292 P CA -0.641 62.431 63.100 -0.047 0.000 0.780 292 P CB 0.829 32.492 31.700 -0.062 0.000 0.898 293 V N 2.256 122.161 119.914 -0.014 0.000 2.432 293 V HA 0.492 4.613 4.120 0.002 0.000 0.275 293 V C -2.148 173.961 176.094 0.025 0.000 1.043 293 V CA -1.728 60.574 62.300 0.002 0.000 0.925 293 V CB 0.516 32.344 31.823 0.009 0.000 0.985 293 V HN 0.504 nan 8.190 nan 0.000 0.466 294 P HA 0.250 nan 4.420 nan 0.000 0.276 294 P C -1.144 176.272 177.300 0.193 0.000 1.252 294 P CA -0.232 62.937 63.100 0.116 0.000 0.802 294 P CB 0.524 32.214 31.700 -0.018 0.000 1.035 295 H N 1.539 120.715 119.070 0.177 0.000 2.969 295 H HA 0.363 4.920 4.556 0.002 0.000 0.269 295 H C -0.928 174.535 175.328 0.225 0.000 1.223 295 H CA -0.356 55.785 56.048 0.154 0.000 1.400 295 H CB -1.034 28.805 29.762 0.128 0.000 1.500 295 H HN 0.202 nan 8.280 nan 0.000 0.486 296 L N 5.977 127.379 121.223 0.298 0.000 2.305 296 L HA 0.471 4.812 4.340 0.002 0.000 0.284 296 L C 0.277 177.229 176.870 0.137 0.000 1.013 296 L CA -0.714 54.215 54.840 0.148 0.000 0.819 296 L CB 1.520 43.607 42.059 0.047 0.000 1.227 296 L HN 0.473 nan 8.230 nan 0.000 0.417 297 R N 3.770 124.314 120.500 0.073 0.000 2.255 297 R HA 0.656 4.997 4.340 0.002 0.000 0.326 297 R C -0.733 175.605 176.300 0.064 0.000 0.986 297 R CA -0.302 55.843 56.100 0.074 0.000 0.847 297 R CB 1.176 31.504 30.300 0.047 0.000 1.111 297 R HN 0.502 nan 8.270 nan 0.000 0.452 298 L N 0.000 121.257 121.223 0.056 0.000 2.949 298 L HA 0.000 4.341 4.340 0.002 0.000 0.249 298 L CA 0.000 54.879 54.840 0.064 0.000 0.813 298 L CB 0.000 42.070 42.059 0.019 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502