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 1qya_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKPQVYHVDA FTSQPFRGNS AGVVFPADNL SEAQMQLIAR ELGHSETAFL DATA SEQUENCE LHSDDSDVRI RYFTPTVEVP IXXHATVAAH YVRAKVLGLG NCTIWQTSLX DATA SEQUENCE XKHRVTIEKH NDDYRISLEQ GTPGFEPPLE GETRAAIINA LHLTEDDILP DATA SEQUENCE GLPIQVATTG HSKVMIPLKP EVDIDALSPD LNALTAISKK IGCNGFFPFQ DATA SEQUENCE IRPGKNETDG RMFSPAIGIV EDPVTGNANG PMGAWLVHHN VLPHDGNVLR DATA SEQUENCE VKGHQGRALG RDGMIEVTVT IRDNQPEKVT ISGTAVILFH AEWAIEL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.829 176.870 -0.069 0.000 1.165 1 L CA 0.000 54.786 54.840 -0.089 0.000 0.813 1 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 2 K N 2.128 122.513 120.400 -0.026 0.000 2.144 2 K HA 0.383 4.703 4.320 -0.001 0.000 0.270 2 K C -2.354 174.276 176.600 0.049 0.000 1.005 2 K CA -1.790 54.508 56.287 0.018 0.000 0.932 2 K CB 0.665 33.195 32.500 0.050 0.000 1.021 2 K HN -0.230 nan 8.250 nan 0.000 0.462 3 P HA -0.078 nan 4.420 nan 0.000 0.259 3 P C -0.560 176.961 177.300 0.369 0.000 1.163 3 P CA 0.728 63.964 63.100 0.227 0.000 0.760 3 P CB 0.426 32.247 31.700 0.201 0.000 0.762 4 Q N 0.986 120.981 119.800 0.325 0.000 2.399 4 Q HA 0.648 4.988 4.340 -0.001 0.000 0.276 4 Q C -1.153 174.990 176.000 0.238 0.000 1.098 4 Q CA -1.105 54.815 55.803 0.194 0.000 0.827 4 Q CB 3.110 31.917 28.738 0.116 0.000 1.386 4 Q HN 0.210 nan 8.270 nan 0.000 0.443 5 V N 1.846 121.703 119.914 -0.095 0.000 2.540 5 V HA 0.508 4.628 4.120 -0.001 0.000 0.302 5 V C -1.897 174.111 176.094 -0.142 0.000 1.035 5 V CA -0.360 61.919 62.300 -0.034 0.000 0.873 5 V CB 1.056 32.692 31.823 -0.310 0.000 0.992 5 V HN 0.626 nan 8.190 nan 0.000 0.428 6 Y N 4.799 125.083 120.300 -0.026 0.000 2.393 6 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 6 Y C 0.002 175.779 175.900 -0.206 0.000 0.988 6 Y CA -0.490 57.561 58.100 -0.081 0.000 1.078 6 Y CB 1.629 40.053 38.460 -0.060 0.000 1.203 6 Y HN 0.788 nan 8.280 nan 0.000 0.453 7 H N 2.471 121.291 119.070 -0.417 0.000 2.541 7 H HA 0.716 5.271 4.556 -0.001 0.000 0.316 7 H C -1.520 173.604 175.328 -0.339 0.000 1.043 7 H CA -0.604 55.147 56.048 -0.494 0.000 1.232 7 H CB 0.636 29.781 29.762 -1.029 0.000 1.406 7 H HN 0.474 nan 8.280 nan 0.000 0.469 8 V N 5.101 124.949 119.914 -0.111 0.000 2.656 8 V HA 0.164 4.283 4.120 -0.001 0.000 0.307 8 V C -0.585 175.460 176.094 -0.083 0.000 1.051 8 V CA -1.016 61.228 62.300 -0.093 0.000 0.893 8 V CB 1.898 33.629 31.823 -0.153 0.000 0.999 8 V HN 0.835 nan 8.190 nan 0.000 0.426 9 D N 3.585 123.937 120.400 -0.081 0.000 2.317 9 D HA 0.608 5.248 4.640 -0.001 0.000 0.234 9 D C 0.102 176.305 176.300 -0.162 0.000 1.112 9 D CA 0.124 54.077 54.000 -0.078 0.000 0.840 9 D CB 2.063 42.833 40.800 -0.050 0.000 1.078 9 D HN 0.742 nan 8.370 nan 0.000 0.486 10 A N 1.786 124.517 122.820 -0.149 0.000 2.293 10 A HA 0.565 4.885 4.320 -0.001 0.000 0.302 10 A C -0.110 177.393 177.584 -0.135 0.000 1.119 10 A CA -0.445 51.423 52.037 -0.280 0.000 0.823 10 A CB 0.209 19.014 19.000 -0.324 0.000 1.097 10 A HN 0.525 nan 8.150 nan 0.000 0.491 11 F N -0.780 119.116 119.950 -0.090 0.000 3.074 11 F HA -0.146 4.381 4.527 -0.000 0.000 0.289 11 F C 0.628 176.392 175.800 -0.060 0.000 0.863 11 F CA 1.602 59.562 58.000 -0.067 0.000 1.121 11 F CB -1.853 37.113 39.000 -0.057 0.000 1.169 11 F HN 0.894 nan 8.300 nan 0.000 0.570 12 T N -2.333 112.237 114.554 0.027 0.000 2.840 12 T HA 0.540 4.890 4.350 -0.001 0.000 0.317 12 T C 0.481 175.151 174.700 -0.050 0.000 1.401 12 T CA 0.254 62.362 62.100 0.012 0.000 1.028 12 T CB 1.779 70.660 68.868 0.021 0.000 1.317 12 T HN -0.113 nan 8.240 nan 0.000 0.495 13 S N 0.905 116.592 115.700 -0.021 0.000 2.503 13 S HA 0.202 4.672 4.470 -0.001 0.000 0.215 13 S C 0.292 174.871 174.600 -0.035 0.000 1.003 13 S CA 0.104 58.287 58.200 -0.029 0.000 0.910 13 S CB 0.110 63.311 63.200 0.001 0.000 0.790 13 S HN 0.615 nan 8.310 nan 0.000 0.514 14 Q N 2.175 121.960 119.800 -0.025 0.000 2.303 14 Q HA 0.330 4.670 4.340 -0.001 0.000 0.257 14 Q C -2.729 173.227 176.000 -0.073 0.000 0.941 14 Q CA -2.301 53.488 55.803 -0.023 0.000 0.931 14 Q CB 0.772 29.522 28.738 0.020 0.000 1.215 14 Q HN 0.077 nan 8.270 nan 0.000 0.437 15 P HA -0.080 nan 4.420 nan 0.000 0.265 15 P C -0.628 176.468 177.300 -0.341 0.000 1.187 15 P CA 0.274 63.115 63.100 -0.432 0.000 0.766 15 P CB 0.200 31.499 31.700 -0.668 0.000 0.820 16 F N -1.291 118.676 119.950 0.028 0.000 2.699 16 F HA -0.254 4.273 4.527 -0.001 0.000 0.343 16 F C 0.977 176.799 175.800 0.037 0.000 0.633 16 F CA 0.914 58.936 58.000 0.037 0.000 1.365 16 F CB -1.439 37.579 39.000 0.030 0.000 1.795 16 F HN 0.342 nan 8.300 nan 0.000 0.304 17 R N 0.248 120.825 120.500 0.128 0.000 3.067 17 R HA 0.838 5.178 4.340 -0.001 0.000 0.222 17 R C 1.390 177.726 176.300 0.061 0.000 1.551 17 R CA -0.224 55.932 56.100 0.094 0.000 1.034 17 R CB -0.438 29.905 30.300 0.072 0.000 1.889 17 R HN 0.353 nan 8.270 nan 0.000 0.526 18 G N 1.046 109.878 108.800 0.053 0.000 2.578 18 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.275 18 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.275 18 G C -0.398 174.511 174.900 0.014 0.000 1.271 18 G CA 0.201 45.330 45.100 0.048 0.000 0.941 18 G HN 0.495 nan 8.290 nan 0.000 0.564 19 N N 0.222 118.908 118.700 -0.024 0.000 2.479 19 N HA 0.531 5.270 4.740 -0.001 0.000 0.261 19 N C 0.244 175.673 175.510 -0.135 0.000 0.979 19 N CA 0.416 53.360 53.050 -0.176 0.000 0.930 19 N CB 1.357 39.602 38.487 -0.403 0.000 1.172 19 N HN 1.054 nan 8.380 nan 0.000 0.499 20 S N 2.413 118.090 115.700 -0.037 0.000 2.565 20 S HA 0.784 5.254 4.470 -0.001 0.000 0.276 20 S C -0.127 174.459 174.600 -0.023 0.000 1.326 20 S CA -0.494 57.711 58.200 0.009 0.000 1.045 20 S CB 1.048 64.347 63.200 0.165 0.000 0.918 20 S HN 0.606 nan 8.310 nan 0.000 0.505 21 A N 2.505 125.147 122.820 -0.296 0.000 2.539 21 A HA 0.834 5.154 4.320 -0.001 0.000 0.296 21 A C 0.050 177.050 177.584 -0.974 0.000 1.073 21 A CA -0.533 51.233 52.037 -0.451 0.000 0.700 21 A CB 1.220 20.130 19.000 -0.149 0.000 1.296 21 A HN 1.361 nan 8.150 nan 0.000 0.405 22 G N -0.486 107.780 108.800 -0.890 0.000 2.389 22 G HA2 0.575 4.534 3.960 -0.001 0.000 0.317 22 G HA3 0.575 4.534 3.960 -0.001 0.000 0.317 22 G C -1.055 173.689 174.900 -0.261 0.000 1.137 22 G CA -0.420 44.397 45.100 -0.473 0.000 0.870 22 G HN 1.086 nan 8.290 nan 0.000 0.496 23 V N 1.406 121.225 119.914 -0.158 0.000 2.577 23 V HA 0.455 4.575 4.120 -0.001 0.000 0.303 23 V C -0.507 175.586 176.094 -0.001 0.000 1.042 23 V CA -0.674 61.537 62.300 -0.149 0.000 0.872 23 V CB 1.792 33.513 31.823 -0.170 0.000 0.998 23 V HN 0.557 nan 8.190 nan 0.000 0.423 24 V N 5.577 125.423 119.914 -0.113 0.000 2.487 24 V HA 0.665 4.785 4.120 -0.001 0.000 0.298 24 V C -1.019 175.229 176.094 0.256 0.000 1.028 24 V CA -0.502 61.860 62.300 0.105 0.000 0.860 24 V CB 1.676 33.465 31.823 -0.056 0.000 0.991 24 V HN 0.725 nan 8.190 nan 0.000 0.427 25 F N 8.119 128.166 119.950 0.162 0.000 2.670 25 F HA 0.685 5.212 4.527 0.000 0.000 0.332 25 F C -2.978 172.915 175.800 0.155 0.000 1.179 25 F CA -2.025 56.038 58.000 0.104 0.000 1.076 25 F CB 2.287 41.288 39.000 0.001 0.000 1.322 25 F HN 0.348 nan 8.300 nan 0.000 0.515 26 P HA 0.489 nan 4.420 nan 0.000 0.281 26 P C -0.810 176.556 177.300 0.110 0.000 1.249 26 P CA -0.406 62.645 63.100 -0.082 0.000 0.810 26 P CB 1.789 33.353 31.700 -0.226 0.000 1.008 27 A N 1.098 124.029 122.820 0.185 0.000 2.594 27 A HA 0.191 4.511 4.320 -0.001 0.000 0.287 27 A C 1.007 178.646 177.584 0.091 0.000 1.227 27 A CA -0.004 52.144 52.037 0.184 0.000 0.952 27 A CB -0.782 18.424 19.000 0.344 0.000 1.161 27 A HN 0.367 nan 8.150 nan 0.000 0.524 28 D N 0.665 121.104 120.400 0.064 0.000 2.178 28 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 28 D C 0.569 176.868 176.300 -0.002 0.000 0.980 28 D CA 1.452 55.474 54.000 0.038 0.000 0.842 28 D CB -0.039 40.780 40.800 0.032 0.000 0.948 28 D HN 0.523 nan 8.370 nan 0.000 0.472 29 N N -0.271 118.418 118.700 -0.019 0.000 2.380 29 N HA 0.210 4.950 4.740 -0.001 0.000 0.255 29 N C -0.894 174.574 175.510 -0.071 0.000 1.158 29 N CA -0.027 52.998 53.050 -0.042 0.000 0.878 29 N CB 0.490 38.952 38.487 -0.042 0.000 1.138 29 N HN 0.096 nan 8.380 nan 0.000 0.509 30 L N 0.541 121.713 121.223 -0.085 0.000 2.307 30 L HA 0.492 4.832 4.340 -0.001 0.000 0.284 30 L C 0.518 177.292 176.870 -0.160 0.000 1.023 30 L CA -0.953 53.799 54.840 -0.147 0.000 0.810 30 L CB 1.437 43.376 42.059 -0.199 0.000 1.231 30 L HN 0.127 nan 8.230 nan 0.000 0.423 31 S N 0.342 115.946 115.700 -0.161 0.000 2.608 31 S HA 0.051 4.521 4.470 -0.001 0.000 0.261 31 S C 0.937 175.412 174.600 -0.208 0.000 1.314 31 S CA -0.405 57.709 58.200 -0.143 0.000 0.992 31 S CB 1.353 64.485 63.200 -0.113 0.000 0.935 31 S HN 0.793 nan 8.310 nan 0.000 0.564 32 E N 0.966 121.081 120.200 -0.142 0.000 2.118 32 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 32 E C 2.022 178.475 176.600 -0.245 0.000 0.992 32 E CA 1.269 57.584 56.400 -0.142 0.000 0.804 32 E CB -0.622 29.089 29.700 0.017 0.000 0.741 32 E HN 0.807 nan 8.360 nan 0.000 0.458 33 A N 0.472 123.188 122.820 -0.172 0.000 1.930 33 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 33 A C 2.082 179.530 177.584 -0.227 0.000 1.175 33 A CA 1.462 53.402 52.037 -0.161 0.000 0.627 33 A CB -0.411 18.529 19.000 -0.100 0.000 0.815 33 A HN 0.332 nan 8.150 nan 0.000 0.443 34 Q N -1.073 118.572 119.800 -0.258 0.000 2.119 34 Q HA -0.056 4.284 4.340 -0.001 0.000 0.201 34 Q C 2.180 177.935 176.000 -0.407 0.000 0.972 34 Q CA 1.462 57.096 55.803 -0.280 0.000 0.847 34 Q CB -0.199 28.387 28.738 -0.252 0.000 0.903 34 Q HN 0.709 nan 8.270 nan 0.000 0.433 35 M N -0.218 118.978 119.600 -0.673 0.000 2.132 35 M HA -0.197 4.283 4.480 -0.001 0.000 0.263 35 M C 2.202 177.908 176.300 -0.990 0.000 1.065 35 M CA 1.222 55.790 55.300 -1.220 0.000 1.122 35 M CB -0.140 31.331 32.600 -1.881 0.000 1.365 35 M HN 0.099 nan 8.290 nan 0.000 0.411 36 Q N 1.067 120.350 119.800 -0.862 0.000 2.124 36 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 36 Q C 1.762 177.664 176.000 -0.163 0.000 0.977 36 Q CA 1.626 57.167 55.803 -0.437 0.000 0.850 36 Q CB -0.399 28.220 28.738 -0.198 0.000 0.901 36 Q HN 0.516 nan 8.270 nan 0.000 0.429 37 L N -0.558 120.567 121.223 -0.164 0.000 2.056 37 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 37 L C 2.260 179.126 176.870 -0.006 0.000 1.078 37 L CA 1.054 55.852 54.840 -0.070 0.000 0.749 37 L CB -0.312 41.694 42.059 -0.089 0.000 0.901 37 L HN 0.299 nan 8.230 nan 0.000 0.433 38 I N -0.488 120.078 120.570 -0.008 0.000 2.226 38 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 38 I C 2.750 179.013 176.117 0.243 0.000 1.100 38 I CA 1.178 62.563 61.300 0.142 0.000 1.374 38 I CB -0.400 37.715 38.000 0.191 0.000 1.057 38 I HN 0.212 nan 8.210 nan 0.000 0.413 39 A N 0.647 123.621 122.820 0.258 0.000 1.877 39 A HA -0.262 4.058 4.320 -0.001 0.000 0.216 39 A C 2.446 180.135 177.584 0.176 0.000 1.186 39 A CA 1.816 54.017 52.037 0.274 0.000 0.620 39 A CB -0.685 18.520 19.000 0.342 0.000 0.822 39 A HN 0.343 nan 8.150 nan 0.000 0.443 40 R N -0.533 120.042 120.500 0.126 0.000 2.083 40 R HA -0.223 4.116 4.340 -0.001 0.000 0.237 40 R C 2.165 178.515 176.300 0.084 0.000 1.137 40 R CA 2.008 58.164 56.100 0.093 0.000 0.951 40 R CB -0.251 30.089 30.300 0.067 0.000 0.851 40 R HN 0.531 nan 8.270 nan 0.000 0.434 41 E N 0.584 120.846 120.200 0.103 0.000 2.077 41 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 41 E C 1.971 178.628 176.600 0.095 0.000 0.989 41 E CA 1.411 57.878 56.400 0.113 0.000 0.800 41 E CB -0.206 29.595 29.700 0.168 0.000 0.746 41 E HN 0.415 nan 8.360 nan 0.000 0.452 42 L N -1.337 119.946 121.223 0.100 0.000 2.217 42 L HA 0.089 4.428 4.340 -0.001 0.000 0.211 42 L C 1.845 178.571 176.870 -0.240 0.000 1.107 42 L CA 0.681 55.501 54.840 -0.033 0.000 0.783 42 L CB -0.435 41.647 42.059 0.039 0.000 0.919 42 L HN 0.476 nan 8.230 nan 0.000 0.442 43 G N -0.929 107.811 108.800 -0.100 0.000 2.162 43 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 43 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 43 G C 0.262 175.113 174.900 -0.082 0.000 0.976 43 G CA 0.050 45.109 45.100 -0.068 0.000 0.655 43 G HN 0.438 nan 8.290 nan 0.000 0.533 44 H N 0.806 119.918 119.070 0.069 0.000 2.757 44 H HA 0.313 4.869 4.556 -0.001 0.000 0.370 44 H C 2.101 177.490 175.328 0.102 0.000 1.172 44 H CA 0.659 56.744 56.048 0.062 0.000 1.426 44 H CB 0.958 30.728 29.762 0.013 0.000 1.438 44 H HN 0.365 nan 8.280 nan 0.000 0.612 45 S N 1.069 116.926 115.700 0.261 0.000 2.399 45 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 45 S C 0.397 175.116 174.600 0.199 0.000 1.022 45 S CA 0.910 59.238 58.200 0.212 0.000 0.983 45 S CB 0.147 63.479 63.200 0.220 0.000 0.803 45 S HN 0.676 nan 8.310 nan 0.000 0.480 46 E N -0.175 120.146 120.200 0.200 0.000 2.308 46 E HA 0.473 4.823 4.350 -0.001 0.000 0.275 46 E C -1.611 175.054 176.600 0.108 0.000 0.890 46 E CA -0.470 55.996 56.400 0.111 0.000 0.754 46 E CB 2.347 31.988 29.700 -0.099 0.000 1.207 46 E HN 0.036 nan 8.360 nan 0.000 0.426 47 T N 1.282 115.938 114.554 0.169 0.000 2.841 47 T HA 0.605 4.955 4.350 -0.001 0.000 0.283 47 T C -0.737 173.977 174.700 0.023 0.000 1.000 47 T CA -0.575 61.558 62.100 0.054 0.000 0.977 47 T CB 1.438 70.360 68.868 0.090 0.000 0.979 47 T HN 0.502 nan 8.240 nan 0.000 0.446 48 A N 2.747 125.455 122.820 -0.185 0.000 2.312 48 A HA 0.847 5.167 4.320 -0.001 0.000 0.326 48 A C -1.143 176.183 177.584 -0.430 0.000 1.172 48 A CA -0.558 51.334 52.037 -0.241 0.000 0.821 48 A CB 0.339 19.195 19.000 -0.241 0.000 1.166 48 A HN 0.730 nan 8.150 nan 0.000 0.493 49 F N 1.666 121.546 119.950 -0.116 0.000 2.460 49 F HA 0.491 5.017 4.527 -0.001 0.000 0.341 49 F C -0.496 175.251 175.800 -0.088 0.000 1.130 49 F CA -0.522 57.461 58.000 -0.028 0.000 0.962 49 F CB 1.807 40.827 39.000 0.033 0.000 1.171 49 F HN 0.253 nan 8.300 nan 0.000 0.436 50 L N 5.130 126.412 121.223 0.098 0.000 2.275 50 L HA 0.618 4.957 4.340 -0.001 0.000 0.288 50 L C -0.503 176.471 176.870 0.172 0.000 1.046 50 L CA -0.101 54.753 54.840 0.024 0.000 0.805 50 L CB 0.952 42.934 42.059 -0.129 0.000 1.193 50 L HN 0.467 nan 8.230 nan 0.000 0.426 51 L N 1.472 122.757 121.223 0.104 0.000 2.257 51 L HA 0.550 4.890 4.340 -0.001 0.000 0.257 51 L C -0.130 176.825 176.870 0.141 0.000 1.033 51 L CA -0.902 54.024 54.840 0.143 0.000 0.835 51 L CB 0.924 43.049 42.059 0.110 0.000 1.398 51 L HN 0.415 nan 8.230 nan 0.000 0.429 52 H N 0.551 119.659 119.070 0.064 0.000 2.683 52 H HA 0.413 4.968 4.556 -0.000 0.000 0.339 52 H C -1.190 174.160 175.328 0.035 0.000 1.081 52 H CA -0.154 55.925 56.048 0.051 0.000 1.432 52 H CB 1.156 30.943 29.762 0.042 0.000 1.462 52 H HN 0.639 nan 8.280 nan 0.000 0.557 53 S N 3.230 118.863 115.700 -0.112 0.000 2.532 53 S HA 0.174 4.644 4.470 -0.001 0.000 0.301 53 S C 0.005 174.617 174.600 0.021 0.000 1.083 53 S CA -0.973 57.243 58.200 0.027 0.000 1.025 53 S CB 1.690 64.885 63.200 -0.008 0.000 1.056 53 S HN 0.569 nan 8.310 nan 0.000 0.494 54 D N 0.637 121.118 120.400 0.135 0.000 2.349 54 D HA 0.104 4.743 4.640 -0.001 0.000 0.214 54 D C 0.438 176.770 176.300 0.052 0.000 1.063 54 D CA 0.297 54.377 54.000 0.135 0.000 0.847 54 D CB 0.180 41.054 40.800 0.124 0.000 0.933 54 D HN 0.709 nan 8.370 nan 0.000 0.513 55 D N -1.004 119.410 120.400 0.024 0.000 2.602 55 D HA 0.042 4.682 4.640 -0.001 0.000 0.265 55 D C 0.045 176.339 176.300 -0.009 0.000 1.454 55 D CA -0.254 53.746 54.000 -0.001 0.000 0.795 55 D CB -0.234 40.564 40.800 -0.004 0.000 1.140 55 D HN 0.031 nan 8.370 nan 0.000 0.486 56 S N -1.260 114.438 115.700 -0.003 0.000 2.703 56 S HA 0.327 4.797 4.470 -0.001 0.000 0.273 56 S C -0.387 174.210 174.600 -0.003 0.000 1.178 56 S CA -0.555 57.663 58.200 0.030 0.000 0.838 56 S CB 1.420 64.670 63.200 0.083 0.000 1.178 56 S HN -0.228 nan 8.310 nan 0.000 0.494 57 D N -0.107 120.317 120.400 0.041 0.000 2.183 57 D HA 0.249 4.889 4.640 -0.001 0.000 0.205 57 D C 0.239 176.510 176.300 -0.049 0.000 0.962 57 D CA 1.278 55.273 54.000 -0.008 0.000 0.849 57 D CB 0.423 41.244 40.800 0.036 0.000 0.978 57 D HN 0.313 nan 8.370 nan 0.000 0.488 58 V N 0.531 120.439 119.914 -0.010 0.000 2.817 58 V HA 0.287 4.407 4.120 -0.001 0.000 0.303 58 V C -1.394 174.693 176.094 -0.012 0.000 1.151 58 V CA -0.771 61.504 62.300 -0.043 0.000 0.929 58 V CB 2.345 34.097 31.823 -0.119 0.000 1.030 58 V HN -0.130 nan 8.190 nan 0.000 0.427 59 R N 6.205 126.694 120.500 -0.017 0.000 2.407 59 R HA 0.759 5.098 4.340 -0.001 0.000 0.303 59 R C -1.094 175.168 176.300 -0.063 0.000 0.981 59 R CA -0.545 55.549 56.100 -0.010 0.000 0.905 59 R CB 1.870 32.183 30.300 0.021 0.000 1.099 59 R HN 0.578 nan 8.270 nan 0.000 0.459 60 I N 2.322 122.825 120.570 -0.113 0.000 2.582 60 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 60 I C -0.223 175.688 176.117 -0.342 0.000 1.066 60 I CA -0.973 60.159 61.300 -0.279 0.000 1.053 60 I CB 2.333 40.062 38.000 -0.452 0.000 1.241 60 I HN 0.394 nan 8.210 nan 0.000 0.421 61 R N 4.544 124.862 120.500 -0.303 0.000 2.562 61 R HA 0.617 4.957 4.340 -0.001 0.000 0.298 61 R C -1.751 174.407 176.300 -0.236 0.000 0.961 61 R CA -0.852 55.135 56.100 -0.188 0.000 0.881 61 R CB 2.164 32.514 30.300 0.083 0.000 1.159 61 R HN 0.422 nan 8.270 nan 0.000 0.450 62 Y N 1.823 122.102 120.300 -0.035 0.000 2.393 62 Y HA 0.484 5.034 4.550 -0.000 0.000 0.341 62 Y C -0.461 175.340 175.900 -0.166 0.000 0.988 62 Y CA -0.748 57.360 58.100 0.013 0.000 1.078 62 Y CB 1.356 39.764 38.460 -0.087 0.000 1.203 62 Y HN 0.385 nan 8.280 nan 0.000 0.453 63 F N 0.722 120.841 119.950 0.282 0.000 2.547 63 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 63 F C 0.392 176.302 175.800 0.184 0.000 1.121 63 F CA -1.056 57.071 58.000 0.212 0.000 0.911 63 F CB 2.129 41.269 39.000 0.233 0.000 1.179 63 F HN 0.502 nan 8.300 nan 0.000 0.443 64 T N -0.473 114.249 114.554 0.281 0.000 2.770 64 T HA 0.299 4.649 4.350 -0.001 0.000 0.281 64 T C -2.054 172.789 174.700 0.238 0.000 0.981 64 T CA -1.714 60.517 62.100 0.218 0.000 0.955 64 T CB 1.201 70.156 68.868 0.144 0.000 1.060 64 T HN 0.290 nan 8.240 nan 0.000 0.531 65 P HA -0.011 nan 4.420 nan 0.000 0.221 65 P C 1.303 178.683 177.300 0.134 0.000 1.145 65 P CA 1.296 64.484 63.100 0.146 0.000 0.795 65 P CB -0.086 31.680 31.700 0.110 0.000 0.775 66 T N -6.278 108.358 114.554 0.137 0.000 2.964 66 T HA 0.282 4.632 4.350 -0.001 0.000 0.249 66 T C 0.384 175.168 174.700 0.140 0.000 1.000 66 T CA -0.113 62.057 62.100 0.117 0.000 0.992 66 T CB -0.096 68.825 68.868 0.088 0.000 1.087 66 T HN -0.066 nan 8.240 nan 0.000 0.489 67 V N 0.467 120.482 119.914 0.168 0.000 3.178 67 V HA 0.507 4.627 4.120 -0.001 0.000 0.302 67 V C -1.683 174.481 176.094 0.118 0.000 1.262 67 V CA -1.167 61.223 62.300 0.150 0.000 1.030 67 V CB 2.352 34.222 31.823 0.078 0.000 1.074 67 V HN 0.468 nan 8.190 nan 0.000 0.438 68 E N 1.854 122.029 120.200 -0.042 0.000 2.373 68 E HA 0.542 4.892 4.350 -0.001 0.000 0.267 68 E C -0.671 175.802 176.600 -0.212 0.000 1.032 68 E CA -0.099 56.030 56.400 -0.453 0.000 0.889 68 E CB 1.408 30.713 29.700 -0.659 0.000 0.984 68 E HN 0.763 nan 8.360 nan 0.000 0.425 69 V N 0.748 120.546 119.914 -0.193 0.000 3.158 69 V HA 0.723 4.843 4.120 -0.001 0.000 0.311 69 V C -2.684 173.368 176.094 -0.069 0.000 1.181 69 V CA -2.160 60.087 62.300 -0.089 0.000 1.054 69 V CB 1.236 33.024 31.823 -0.059 0.000 1.085 69 V HN 0.650 nan 8.190 nan 0.000 0.446 70 P HA 0.538 nan 4.420 nan 0.000 0.283 70 P C 0.120 177.179 177.300 -0.400 0.000 1.271 70 P CA -0.721 62.320 63.100 -0.098 0.000 0.841 70 P CB 0.691 32.408 31.700 0.028 0.000 1.122 75 A N 1.966 124.490 122.820 -0.494 0.000 2.066 75 A HA 0.007 4.327 4.320 -0.001 0.000 0.218 75 A C 2.158 179.727 177.584 -0.025 0.000 1.157 75 A CA 1.798 53.679 52.037 -0.259 0.000 0.670 75 A CB -0.751 18.131 19.000 -0.198 0.000 0.804 75 A HN 0.456 nan 8.150 nan 0.000 0.453 76 T N -0.213 114.326 114.554 -0.026 0.000 2.674 76 T HA -0.137 4.213 4.350 -0.001 0.000 0.265 76 T C 1.881 176.625 174.700 0.073 0.000 1.039 76 T CA 1.653 63.820 62.100 0.111 0.000 1.150 76 T CB -0.482 68.389 68.868 0.005 0.000 0.864 76 T HN 0.149 nan 8.240 nan 0.000 0.427 77 V N 1.795 121.662 119.914 -0.078 0.000 2.287 77 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 77 V C 2.909 178.926 176.094 -0.129 0.000 1.053 77 V CA 1.791 63.994 62.300 -0.161 0.000 1.027 77 V CB -1.266 30.264 31.823 -0.489 0.000 0.646 77 V HN 0.555 nan 8.190 nan 0.000 0.447 78 A N -0.099 122.617 122.820 -0.173 0.000 1.883 78 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 78 A C 2.431 179.927 177.584 -0.148 0.000 1.186 78 A CA 2.335 54.275 52.037 -0.162 0.000 0.624 78 A CB -0.856 18.038 19.000 -0.177 0.000 0.822 78 A HN 0.596 nan 8.150 nan 0.000 0.444 79 A N -1.382 121.338 122.820 -0.168 0.000 1.902 79 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 79 A C 2.083 179.433 177.584 -0.390 0.000 1.181 79 A CA 1.578 53.432 52.037 -0.306 0.000 0.623 79 A CB -0.887 17.920 19.000 -0.321 0.000 0.818 79 A HN 0.687 nan 8.150 nan 0.000 0.443 80 H N -3.089 115.853 119.070 -0.213 0.000 2.436 80 H HA -0.074 4.482 4.556 -0.000 0.000 0.294 80 H C 1.934 177.102 175.328 -0.267 0.000 1.048 80 H CA 1.597 57.501 56.048 -0.241 0.000 1.353 80 H CB -0.239 29.418 29.762 -0.176 0.000 1.414 80 H HN 0.704 nan 8.280 nan 0.000 0.536 81 Y N 1.574 121.751 120.300 -0.206 0.000 2.114 81 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 81 Y C 2.516 178.198 175.900 -0.364 0.000 1.143 81 Y CA 1.293 59.238 58.100 -0.258 0.000 1.135 81 Y CB -0.432 37.919 38.460 -0.182 0.000 0.980 81 Y HN -0.149 nan 8.280 nan 0.000 0.499 82 V N 0.787 120.558 119.914 -0.238 0.000 2.332 82 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 82 V C 2.518 178.260 176.094 -0.587 0.000 1.055 82 V CA 2.360 64.368 62.300 -0.487 0.000 1.038 82 V CB -0.710 30.691 31.823 -0.703 0.000 0.651 82 V HN 0.357 nan 8.190 nan 0.000 0.450 83 R N -0.107 120.028 120.500 -0.608 0.000 2.081 83 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 83 R C 2.333 178.347 176.300 -0.477 0.000 1.131 83 R CA 1.589 57.314 56.100 -0.624 0.000 0.960 83 R CB -0.454 29.461 30.300 -0.641 0.000 0.856 83 R HN 0.502 nan 8.270 nan 0.000 0.436 84 A N 1.212 123.691 122.820 -0.568 0.000 1.902 84 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 84 A C 1.968 179.068 177.584 -0.807 0.000 1.181 84 A CA 1.353 52.923 52.037 -0.779 0.000 0.623 84 A CB -0.330 17.930 19.000 -1.234 0.000 0.818 84 A HN 0.187 nan 8.150 nan 0.000 0.443 85 K N -0.422 119.532 120.400 -0.743 0.000 2.025 85 K HA -0.043 4.277 4.320 -0.001 0.000 0.207 85 K C 2.032 178.512 176.600 -0.199 0.000 1.049 85 K CA 1.391 57.434 56.287 -0.408 0.000 0.933 85 K CB -0.567 31.718 32.500 -0.359 0.000 0.714 85 K HN 0.353 nan 8.250 nan 0.000 0.438 86 V N 1.748 121.542 119.914 -0.201 0.000 2.379 86 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 86 V C 2.237 178.324 176.094 -0.012 0.000 1.044 86 V CA 1.347 63.617 62.300 -0.049 0.000 1.036 86 V CB -0.286 31.573 31.823 0.060 0.000 0.664 86 V HN 0.225 nan 8.190 nan 0.000 0.453 87 L N 0.186 121.374 121.223 -0.058 0.000 2.492 87 L HA 0.269 4.608 4.340 -0.001 0.000 0.223 87 L C 1.630 178.481 176.870 -0.031 0.000 1.132 87 L CA 0.832 55.657 54.840 -0.026 0.000 0.850 87 L CB -0.586 41.446 42.059 -0.044 0.000 0.966 87 L HN 0.572 nan 8.230 nan 0.000 0.454 88 G N 1.301 110.073 108.800 -0.046 0.000 2.225 88 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.264 88 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.264 88 G C 0.187 175.107 174.900 0.033 0.000 1.060 88 G CA -0.182 44.930 45.100 0.020 0.000 0.833 88 G HN 0.211 nan 8.290 nan 0.000 0.498 89 L N -0.412 120.793 121.223 -0.030 0.000 2.482 89 L HA 0.480 4.820 4.340 -0.001 0.000 0.273 89 L C 1.595 178.538 176.870 0.121 0.000 1.228 89 L CA 0.520 55.354 54.840 -0.010 0.000 0.827 89 L CB 0.335 42.322 42.059 -0.119 0.000 1.099 89 L HN 0.331 nan 8.230 nan 0.000 0.494 90 G N 0.463 109.302 108.800 0.066 0.000 2.890 90 G HA2 0.182 4.141 3.960 -0.001 0.000 0.189 90 G HA3 0.182 4.141 3.960 -0.001 0.000 0.189 90 G C -0.350 174.570 174.900 0.033 0.000 1.342 90 G CA -0.623 44.509 45.100 0.052 0.000 1.026 90 G HN 0.594 nan 8.290 nan 0.000 0.579 91 N N 0.859 119.550 118.700 -0.014 0.000 2.555 91 N HA 0.322 5.062 4.740 -0.001 0.000 0.244 91 N C -0.203 175.288 175.510 -0.031 0.000 1.114 91 N CA -0.069 52.958 53.050 -0.038 0.000 0.963 91 N CB 0.106 38.557 38.487 -0.060 0.000 1.276 91 N HN 0.686 nan 8.380 nan 0.000 0.510 92 C N -0.784 118.494 119.300 -0.035 0.000 3.285 92 C HA 0.686 5.146 4.460 -0.001 0.000 0.320 92 C C 0.056 175.002 174.990 -0.072 0.000 1.411 92 C CA -0.761 58.234 59.018 -0.038 0.000 1.429 92 C CB 1.360 29.086 27.740 -0.023 0.000 1.812 92 C HN 0.378 nan 8.230 nan 0.000 0.454 93 T N 1.549 116.060 114.554 -0.072 0.000 2.823 93 T HA 0.702 5.051 4.350 -0.001 0.000 0.279 93 T C -0.622 173.989 174.700 -0.148 0.000 0.998 93 T CA -0.011 61.999 62.100 -0.150 0.000 0.994 93 T CB 0.831 69.628 68.868 -0.119 0.000 0.960 93 T HN 0.626 nan 8.240 nan 0.000 0.448 94 I N 1.821 122.223 120.570 -0.279 0.000 2.689 94 I HA 0.506 4.676 4.170 -0.001 0.000 0.299 94 I C -1.322 174.584 176.117 -0.352 0.000 1.059 94 I CA -0.874 60.320 61.300 -0.178 0.000 1.055 94 I CB 2.387 40.327 38.000 -0.100 0.000 1.243 94 I HN 0.622 nan 8.210 nan 0.000 0.425 95 W N 4.630 125.933 121.300 0.005 0.000 2.532 95 W HA 0.534 5.194 4.660 -0.001 0.000 0.321 95 W C -0.323 176.229 176.519 0.055 0.000 1.037 95 W CA -0.394 56.965 57.345 0.024 0.000 1.220 95 W CB 1.340 30.808 29.460 0.015 0.000 1.361 95 W HN 0.295 nan 8.180 nan 0.000 0.468 96 Q N 2.292 122.263 119.800 0.286 0.000 2.293 96 Q HA 0.534 4.874 4.340 -0.001 0.000 0.261 96 Q C -0.555 175.572 176.000 0.212 0.000 0.960 96 Q CA -0.244 55.691 55.803 0.220 0.000 0.882 96 Q CB 1.358 30.220 28.738 0.207 0.000 1.275 96 Q HN 0.406 nan 8.270 nan 0.000 0.445 97 T N 2.343 116.978 114.554 0.136 0.000 2.859 97 T HA 0.654 5.003 4.350 -0.001 0.000 0.281 97 T C -0.859 173.871 174.700 0.050 0.000 1.005 97 T CA -0.589 61.573 62.100 0.104 0.000 1.025 97 T CB 1.363 70.280 68.868 0.081 0.000 0.977 97 T HN 0.722 nan 8.240 nan 0.000 0.458 98 S N 1.823 117.544 115.700 0.034 0.000 2.578 98 S HA 0.533 5.003 4.470 -0.001 0.000 0.272 98 S C -0.419 174.196 174.600 0.025 0.000 1.145 98 S CA -1.178 57.034 58.200 0.020 0.000 0.835 98 S CB 0.408 63.631 63.200 0.038 0.000 1.104 98 S HN 0.598 nan 8.310 nan 0.000 0.458 103 H N 2.428 121.658 119.070 0.267 0.000 2.505 103 H HA 0.263 4.819 4.556 -0.000 0.000 0.338 103 H C -0.496 174.806 175.328 -0.043 0.000 1.057 103 H CA -0.981 55.143 56.048 0.126 0.000 1.202 103 H CB 2.030 31.827 29.762 0.060 0.000 1.466 103 H HN 0.255 nan 8.280 nan 0.000 0.499 104 R N 2.840 123.209 120.500 -0.218 0.000 2.267 104 R HA 0.317 4.657 4.340 -0.001 0.000 0.319 104 R C -1.101 174.908 176.300 -0.486 0.000 1.067 104 R CA -0.399 55.240 56.100 -0.767 0.000 0.936 104 R CB 0.407 30.228 30.300 -0.799 0.000 1.006 104 R HN 0.297 nan 8.270 nan 0.000 0.452 105 V N 3.584 123.165 119.914 -0.556 0.000 2.604 105 V HA 0.388 4.508 4.120 -0.001 0.000 0.305 105 V C -0.285 175.577 176.094 -0.387 0.000 1.043 105 V CA -0.691 61.343 62.300 -0.443 0.000 0.888 105 V CB 2.311 33.777 31.823 -0.595 0.000 0.995 105 V HN 0.815 nan 8.190 nan 0.000 0.429 106 T N 5.491 119.880 114.554 -0.275 0.000 2.856 106 T HA 0.694 5.043 4.350 -0.001 0.000 0.283 106 T C -0.461 174.154 174.700 -0.142 0.000 1.008 106 T CA -0.277 61.706 62.100 -0.194 0.000 0.997 106 T CB 1.365 70.146 68.868 -0.145 0.000 0.992 106 T HN 0.389 nan 8.240 nan 0.000 0.454 107 I N 2.569 123.078 120.570 -0.103 0.000 2.433 107 I HA 0.424 4.594 4.170 -0.001 0.000 0.292 107 I C -0.098 176.006 176.117 -0.021 0.000 1.001 107 I CA -0.755 60.521 61.300 -0.041 0.000 1.119 107 I CB 1.925 39.897 38.000 -0.047 0.000 1.289 107 I HN 0.561 nan 8.210 nan 0.000 0.438 108 E N 5.516 125.704 120.200 -0.020 0.000 2.222 108 E HA 0.391 4.740 4.350 -0.001 0.000 0.267 108 E C -0.993 175.412 176.600 -0.326 0.000 0.884 108 E CA -0.996 55.296 56.400 -0.180 0.000 0.764 108 E CB 3.033 32.590 29.700 -0.239 0.000 1.169 108 E HN 0.331 nan 8.360 nan 0.000 0.413 109 K N 3.079 123.203 120.400 -0.458 0.000 2.425 109 K HA 0.291 4.611 4.320 -0.001 0.000 0.259 109 K C -1.596 174.675 176.600 -0.548 0.000 0.978 109 K CA -0.683 55.233 56.287 -0.619 0.000 0.883 109 K CB 0.496 32.657 32.500 -0.564 0.000 1.110 109 K HN 0.560 nan 8.250 nan 0.000 0.436 110 H N 2.202 121.147 119.070 -0.209 0.000 2.547 110 H HA 0.359 4.915 4.556 -0.001 0.000 0.342 110 H C -0.546 174.701 175.328 -0.134 0.000 1.048 110 H CA -1.143 54.827 56.048 -0.130 0.000 1.204 110 H CB 1.117 30.837 29.762 -0.070 0.000 1.493 110 H HN 0.624 nan 8.280 nan 0.000 0.511 111 N N 1.605 120.311 118.700 0.009 0.000 2.758 111 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 111 N C -0.724 174.756 175.510 -0.049 0.000 1.076 111 N CA 1.160 54.202 53.050 -0.013 0.000 0.696 111 N CB -1.196 37.297 38.487 0.010 0.000 0.979 111 N HN 0.892 nan 8.380 nan 0.000 0.550 112 D N -1.925 118.404 120.400 -0.119 0.000 2.983 112 D HA -0.195 4.444 4.640 -0.001 0.000 0.225 112 D C -0.461 175.737 176.300 -0.170 0.000 1.174 112 D CA 1.642 55.550 54.000 -0.153 0.000 0.831 112 D CB -0.415 40.351 40.800 -0.057 0.000 1.104 112 D HN 0.619 nan 8.370 nan 0.000 0.421 113 D N -1.527 118.753 120.400 -0.199 0.000 2.477 113 D HA 0.458 5.098 4.640 -0.001 0.000 0.234 113 D C -0.704 175.454 176.300 -0.236 0.000 1.048 113 D CA -0.402 53.552 54.000 -0.078 0.000 0.959 113 D CB 1.042 41.903 40.800 0.101 0.000 1.408 113 D HN -0.097 nan 8.370 nan 0.000 0.496 114 Y N 0.217 120.587 120.300 0.117 0.000 2.446 114 Y HA 0.430 4.980 4.550 -0.001 0.000 0.345 114 Y C 0.314 176.345 175.900 0.218 0.000 0.984 114 Y CA -0.870 57.263 58.100 0.056 0.000 1.058 114 Y CB 1.979 40.329 38.460 -0.184 0.000 1.220 114 Y HN 0.105 nan 8.280 nan 0.000 0.455 115 R N 3.298 123.982 120.500 0.308 0.000 2.562 115 R HA 0.659 4.999 4.340 -0.001 0.000 0.298 115 R C -1.852 174.536 176.300 0.146 0.000 0.961 115 R CA -0.586 55.663 56.100 0.249 0.000 0.881 115 R CB 0.853 31.336 30.300 0.305 0.000 1.159 115 R HN 0.590 nan 8.270 nan 0.000 0.450 116 I N 2.657 123.284 120.570 0.096 0.000 2.404 116 I HA 0.323 4.492 4.170 -0.001 0.000 0.293 116 I C -0.426 175.682 176.117 -0.014 0.000 0.992 116 I CA -0.585 60.721 61.300 0.010 0.000 1.149 116 I CB 1.718 39.713 38.000 -0.008 0.000 1.315 116 I HN 0.571 nan 8.210 nan 0.000 0.446 117 S N 7.037 122.699 115.700 -0.064 0.000 2.473 117 S HA 0.740 5.210 4.470 -0.001 0.000 0.307 117 S C -0.345 174.185 174.600 -0.117 0.000 1.094 117 S CA -0.624 57.539 58.200 -0.062 0.000 1.070 117 S CB 1.806 64.971 63.200 -0.059 0.000 1.019 117 S HN 0.351 nan 8.310 nan 0.000 0.480 118 L N 2.382 123.556 121.223 -0.081 0.000 2.333 118 L HA 0.517 4.857 4.340 -0.001 0.000 0.280 118 L C 0.197 177.022 176.870 -0.076 0.000 1.004 118 L CA -0.604 54.179 54.840 -0.095 0.000 0.820 118 L CB 1.484 43.514 42.059 -0.049 0.000 1.247 118 L HN 0.600 nan 8.230 nan 0.000 0.416 119 E N 3.132 123.271 120.200 -0.102 0.000 2.290 119 E HA 0.167 4.516 4.350 -0.001 0.000 0.277 119 E C -0.663 175.898 176.600 -0.064 0.000 1.035 119 E CA -0.268 56.078 56.400 -0.090 0.000 0.873 119 E CB 0.935 30.564 29.700 -0.118 0.000 1.029 119 E HN 0.525 nan 8.360 nan 0.000 0.419 120 Q N 1.813 121.579 119.800 -0.057 0.000 2.162 120 Q HA 0.409 4.748 4.340 -0.001 0.000 0.197 120 Q C 0.405 176.361 176.000 -0.074 0.000 1.013 120 Q CA -0.732 55.045 55.803 -0.045 0.000 1.040 120 Q CB 1.034 29.746 28.738 -0.042 0.000 1.114 120 Q HN 0.670 nan 8.270 nan 0.000 0.547 121 G N -0.188 108.571 108.800 -0.069 0.000 2.563 121 G HA2 0.153 4.112 3.960 -0.001 0.000 0.283 121 G HA3 0.153 4.112 3.960 -0.001 0.000 0.283 121 G C -0.575 174.266 174.900 -0.099 0.000 1.309 121 G CA -0.507 44.538 45.100 -0.092 0.000 1.022 121 G HN 0.417 nan 8.290 nan 0.000 0.501 122 T N 2.652 117.144 114.554 -0.103 0.000 2.871 122 T HA 0.242 4.592 4.350 -0.001 0.000 0.296 122 T C -2.032 172.573 174.700 -0.157 0.000 0.998 122 T CA -0.109 61.925 62.100 -0.110 0.000 1.162 122 T CB 0.718 69.527 68.868 -0.098 0.000 0.947 122 T HN 0.207 nan 8.240 nan 0.000 0.536 123 P HA 0.425 nan 4.420 nan 0.000 0.268 123 P C 0.015 177.053 177.300 -0.436 0.000 1.205 123 P CA -0.104 62.811 63.100 -0.309 0.000 0.771 123 P CB 0.682 32.244 31.700 -0.230 0.000 0.858 124 G N 1.036 109.417 108.800 -0.699 0.000 2.692 124 G HA2 0.703 4.662 3.960 -0.001 0.000 0.291 124 G HA3 0.703 4.662 3.960 -0.001 0.000 0.291 124 G C -2.025 172.286 174.900 -0.981 0.000 1.423 124 G CA -0.501 44.208 45.100 -0.653 0.000 0.843 124 G HN 0.244 nan 8.290 nan 0.000 0.486 125 F N -0.317 119.578 119.950 -0.092 0.000 2.588 125 F HA 0.521 5.048 4.527 -0.000 0.000 0.310 125 F C 0.220 176.020 175.800 -0.000 0.000 1.082 125 F CA -0.861 57.117 58.000 -0.037 0.000 0.929 125 F CB 2.440 41.372 39.000 -0.113 0.000 1.254 125 F HN 0.370 nan 8.300 nan 0.000 0.455 126 E N 1.984 122.312 120.200 0.215 0.000 2.227 126 E HA 0.417 4.766 4.350 -0.001 0.000 0.268 126 E C -2.532 174.177 176.600 0.181 0.000 0.990 126 E CA -2.106 54.381 56.400 0.145 0.000 0.856 126 E CB 0.907 30.665 29.700 0.095 0.000 1.159 126 E HN 0.192 nan 8.360 nan 0.000 0.401 127 P HA 0.012 nan 4.420 nan 0.000 0.265 127 P C -2.469 174.922 177.300 0.152 0.000 1.187 127 P CA -0.708 62.475 63.100 0.137 0.000 0.766 127 P CB -0.353 31.405 31.700 0.097 0.000 0.820 128 P HA 0.021 nan 4.420 nan 0.000 0.265 128 P C -0.520 176.852 177.300 0.121 0.000 1.187 128 P CA 0.448 63.647 63.100 0.164 0.000 0.766 128 P CB 0.280 32.065 31.700 0.141 0.000 0.820 129 L N 3.128 124.424 121.223 0.121 0.000 2.278 129 L HA 0.280 4.620 4.340 -0.001 0.000 0.287 129 L C 0.938 177.854 176.870 0.078 0.000 1.072 129 L CA 0.173 55.070 54.840 0.096 0.000 0.819 129 L CB 0.005 42.127 42.059 0.107 0.000 1.176 129 L HN 0.372 nan 8.230 nan 0.000 0.435 130 E N 1.325 121.562 120.200 0.061 0.000 2.339 130 E HA 0.689 5.039 4.350 -0.001 0.000 0.262 130 E C 0.444 177.066 176.600 0.035 0.000 0.934 130 E CA -0.277 56.150 56.400 0.045 0.000 0.802 130 E CB 1.926 31.651 29.700 0.041 0.000 1.275 130 E HN 0.627 nan 8.360 nan 0.000 0.427 131 G N 1.091 109.906 108.800 0.025 0.000 2.583 131 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.292 131 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.292 131 G C 0.848 175.757 174.900 0.016 0.000 1.203 131 G CA 0.663 45.774 45.100 0.018 0.000 0.987 131 G HN 0.675 nan 8.290 nan 0.000 0.554 132 E N -0.388 119.820 120.200 0.014 0.000 2.153 132 E HA -0.089 4.261 4.350 -0.001 0.000 0.194 132 E C 2.811 179.419 176.600 0.013 0.000 0.988 132 E CA 1.612 58.018 56.400 0.010 0.000 0.811 132 E CB -0.239 29.466 29.700 0.009 0.000 0.746 132 E HN 0.512 nan 8.360 nan 0.000 0.466 133 T N 0.248 114.817 114.554 0.026 0.000 2.777 133 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 133 T C 1.814 176.537 174.700 0.038 0.000 1.040 133 T CA 1.023 63.146 62.100 0.038 0.000 1.141 133 T CB -0.122 68.779 68.868 0.055 0.000 0.868 133 T HN 0.152 nan 8.240 nan 0.000 0.444 134 R N 0.952 121.474 120.500 0.037 0.000 2.083 134 R HA -0.064 4.276 4.340 -0.001 0.000 0.237 134 R C 2.587 178.891 176.300 0.007 0.000 1.137 134 R CA 1.556 57.676 56.100 0.032 0.000 0.951 134 R CB -0.475 29.845 30.300 0.032 0.000 0.851 134 R HN 0.364 nan 8.270 nan 0.000 0.434 135 A N 0.520 123.338 122.820 -0.002 0.000 1.972 135 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 135 A C 2.299 179.860 177.584 -0.038 0.000 1.169 135 A CA 1.574 53.600 52.037 -0.019 0.000 0.635 135 A CB -0.608 18.383 19.000 -0.014 0.000 0.810 135 A HN 0.557 nan 8.150 nan 0.000 0.446 136 A N -0.116 122.685 122.820 -0.032 0.000 1.930 136 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 136 A C 2.087 179.615 177.584 -0.094 0.000 1.175 136 A CA 1.460 53.464 52.037 -0.055 0.000 0.627 136 A CB -0.504 18.477 19.000 -0.032 0.000 0.815 136 A HN 0.497 nan 8.150 nan 0.000 0.443 137 I N -0.579 119.950 120.570 -0.067 0.000 2.286 137 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 137 I C 2.242 178.280 176.117 -0.132 0.000 1.104 137 I CA 0.963 62.199 61.300 -0.107 0.000 1.397 137 I CB -0.264 37.740 38.000 0.007 0.000 1.072 137 I HN 0.282 nan 8.210 nan 0.000 0.417 138 I N 0.866 121.385 120.570 -0.086 0.000 2.179 138 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 138 I C 2.285 178.323 176.117 -0.131 0.000 1.088 138 I CA 1.686 62.933 61.300 -0.088 0.000 1.357 138 I CB -0.492 37.476 38.000 -0.053 0.000 1.051 138 I HN 0.272 nan 8.210 nan 0.000 0.409 139 N N 0.896 119.516 118.700 -0.134 0.000 2.223 139 N HA -0.145 4.595 4.740 -0.001 0.000 0.185 139 N C 1.721 177.034 175.510 -0.328 0.000 1.016 139 N CA 1.388 54.333 53.050 -0.174 0.000 0.863 139 N CB -0.057 38.354 38.487 -0.126 0.000 0.983 139 N HN 0.347 nan 8.380 nan 0.000 0.429 140 A N -0.116 122.508 122.820 -0.327 0.000 2.015 140 A HA 0.023 4.343 4.320 -0.001 0.000 0.219 140 A C 1.845 179.108 177.584 -0.535 0.000 1.163 140 A CA 0.742 52.519 52.037 -0.434 0.000 0.646 140 A CB -0.415 18.361 19.000 -0.372 0.000 0.806 140 A HN 0.352 nan 8.150 nan 0.000 0.448 141 L N -2.035 118.953 121.223 -0.392 0.000 2.591 141 L HA 0.112 4.451 4.340 -0.001 0.000 0.228 141 L C 0.186 176.967 176.870 -0.148 0.000 1.133 141 L CA 0.134 54.807 54.840 -0.279 0.000 0.880 141 L CB -0.600 41.353 42.059 -0.177 0.000 1.033 141 L HN 0.636 nan 8.230 nan 0.000 0.450 142 H N -1.554 117.449 119.070 -0.112 0.000 2.886 142 H HA -0.127 4.429 4.556 -0.001 0.000 0.294 142 H C -0.148 175.141 175.328 -0.065 0.000 1.246 142 H CA 0.207 56.207 56.048 -0.081 0.000 1.142 142 H CB -1.925 27.790 29.762 -0.078 0.000 1.358 142 H HN 0.240 nan 8.280 nan 0.000 0.406 143 L N -0.697 120.517 121.223 -0.016 0.000 2.341 143 L HA 0.735 5.074 4.340 -0.001 0.000 0.267 143 L C 1.081 177.936 176.870 -0.025 0.000 1.022 143 L CA -0.322 54.508 54.840 -0.018 0.000 0.844 143 L CB 1.621 43.659 42.059 -0.036 0.000 1.436 143 L HN 0.341 nan 8.230 nan 0.000 0.483 144 T N -4.873 109.667 114.554 -0.024 0.000 2.831 144 T HA 0.280 4.629 4.350 -0.001 0.000 0.287 144 T C 0.520 175.205 174.700 -0.024 0.000 1.070 144 T CA -0.706 61.380 62.100 -0.023 0.000 1.010 144 T CB 1.694 70.553 68.868 -0.015 0.000 1.264 144 T HN 0.426 nan 8.240 nan 0.000 0.532 145 E N 0.409 120.597 120.200 -0.020 0.000 2.160 145 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 145 E C 1.395 177.984 176.600 -0.018 0.000 0.991 145 E CA 1.542 57.931 56.400 -0.018 0.000 0.810 145 E CB -0.375 29.318 29.700 -0.013 0.000 0.742 145 E HN 0.811 nan 8.360 nan 0.000 0.466 146 D N 0.400 120.789 120.400 -0.017 0.000 2.350 146 D HA -0.113 4.527 4.640 -0.001 0.000 0.216 146 D C 0.970 177.257 176.300 -0.021 0.000 0.968 146 D CA 0.687 54.677 54.000 -0.017 0.000 0.894 146 D CB 0.178 40.970 40.800 -0.014 0.000 0.909 146 D HN 0.041 nan 8.370 nan 0.000 0.520 147 D N -0.346 120.038 120.400 -0.027 0.000 2.348 147 D HA -0.009 4.630 4.640 -0.001 0.000 0.211 147 D C 0.413 176.684 176.300 -0.049 0.000 0.998 147 D CA 0.181 54.160 54.000 -0.035 0.000 0.873 147 D CB 0.564 41.343 40.800 -0.035 0.000 0.925 147 D HN 0.262 nan 8.370 nan 0.000 0.524 148 I N 1.684 122.228 120.570 -0.043 0.000 2.428 148 I HA 0.061 4.231 4.170 -0.001 0.000 0.289 148 I C 0.578 176.672 176.117 -0.039 0.000 1.019 148 I CA -1.078 60.191 61.300 -0.050 0.000 1.351 148 I CB 0.753 38.733 38.000 -0.033 0.000 1.412 148 I HN -0.159 nan 8.210 nan 0.000 0.513 149 L N 9.264 130.459 121.223 -0.046 0.000 2.628 149 L HA 0.092 4.432 4.340 -0.001 0.000 0.274 149 L C -2.000 174.870 176.870 -0.000 0.000 1.209 149 L CA -0.747 54.082 54.840 -0.018 0.000 0.930 149 L CB -0.652 41.406 42.059 -0.003 0.000 1.183 149 L HN 0.366 nan 8.230 nan 0.000 0.492 150 P HA 0.196 nan 4.420 nan 0.000 0.266 150 P C 0.647 177.939 177.300 -0.014 0.000 1.195 150 P CA 0.711 63.806 63.100 -0.009 0.000 0.768 150 P CB 0.598 32.293 31.700 -0.010 0.000 0.838 151 G N 1.390 110.177 108.800 -0.022 0.000 2.162 151 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 151 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 151 G C -0.204 174.653 174.900 -0.071 0.000 0.976 151 G CA -0.127 44.949 45.100 -0.041 0.000 0.655 151 G HN 0.456 nan 8.290 nan 0.000 0.533 152 L N 1.218 122.414 121.223 -0.045 0.000 2.342 152 L HA 0.636 4.975 4.340 -0.001 0.000 0.271 152 L C -1.775 175.107 176.870 0.021 0.000 1.008 152 L CA -2.336 52.464 54.840 -0.066 0.000 0.818 152 L CB 2.256 44.351 42.059 0.060 0.000 1.296 152 L HN -0.030 nan 8.230 nan 0.000 0.427 153 P HA 0.354 nan 4.420 nan 0.000 0.284 153 P C -0.860 176.596 177.300 0.260 0.000 1.258 153 P CA -0.436 62.743 63.100 0.133 0.000 0.824 153 P CB 1.468 33.235 31.700 0.111 0.000 1.038 154 I N 1.674 122.343 120.570 0.165 0.000 2.395 154 I HA 0.286 4.456 4.170 -0.001 0.000 0.289 154 I C 0.583 176.816 176.117 0.193 0.000 1.023 154 I CA 0.238 61.624 61.300 0.145 0.000 1.350 154 I CB 0.558 38.616 38.000 0.097 0.000 1.409 154 I HN 0.414 nan 8.210 nan 0.000 0.507 155 Q N 5.094 125.016 119.800 0.205 0.000 2.468 155 Q HA 0.301 4.641 4.340 -0.001 0.000 0.263 155 Q C -1.952 174.175 176.000 0.212 0.000 0.979 155 Q CA -0.672 55.292 55.803 0.269 0.000 0.932 155 Q CB 2.224 31.253 28.738 0.486 0.000 1.462 155 Q HN 0.397 nan 8.270 nan 0.000 0.403 156 V N 2.368 122.389 119.914 0.177 0.000 2.508 156 V HA 0.631 4.751 4.120 -0.001 0.000 0.281 156 V C 0.177 176.385 176.094 0.191 0.000 1.041 156 V CA 0.519 62.886 62.300 0.113 0.000 1.016 156 V CB 0.540 32.392 31.823 0.050 0.000 0.984 156 V HN 0.747 nan 8.190 nan 0.000 0.478 157 A N 4.073 126.973 122.820 0.134 0.000 2.384 157 A HA 0.912 5.232 4.320 -0.001 0.000 0.312 157 A C -0.285 177.245 177.584 -0.089 0.000 1.113 157 A CA -0.584 51.509 52.037 0.094 0.000 0.779 157 A CB 2.303 21.491 19.000 0.313 0.000 1.307 157 A HN 0.717 nan 8.150 nan 0.000 0.436 158 T N -0.423 113.993 114.554 -0.230 0.000 2.923 158 T HA 0.556 4.905 4.350 -0.001 0.000 0.311 158 T C -0.107 174.457 174.700 -0.228 0.000 1.183 158 T CA 0.389 62.372 62.100 -0.195 0.000 1.020 158 T CB 1.277 70.042 68.868 -0.171 0.000 1.165 158 T HN 1.315 nan 8.240 nan 0.000 0.482 159 T N 0.198 114.661 114.554 -0.151 0.000 3.296 159 T HA 0.564 4.913 4.350 -0.001 0.000 0.285 159 T C 1.225 175.881 174.700 -0.074 0.000 1.014 159 T CA 0.463 62.487 62.100 -0.126 0.000 0.920 159 T CB 0.195 69.001 68.868 -0.102 0.000 1.143 159 T HN 1.273 nan 8.240 nan 0.000 0.522 160 G N 1.116 109.852 108.800 -0.106 0.000 2.813 160 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.194 160 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.194 160 G C -0.403 174.172 174.900 -0.541 0.000 1.010 160 G CA -0.634 44.350 45.100 -0.193 0.000 0.771 160 G HN 0.640 nan 8.290 nan 0.000 0.485 161 H N 1.265 120.277 119.070 -0.097 0.000 3.021 161 H HA 0.563 5.119 4.556 -0.000 0.000 0.293 161 H C 0.214 175.474 175.328 -0.114 0.000 1.244 161 H CA -0.206 55.785 56.048 -0.095 0.000 1.596 161 H CB 0.811 30.517 29.762 -0.094 0.000 1.720 161 H HN 0.442 nan 8.280 nan 0.000 0.537 162 S N 2.849 118.513 115.700 -0.061 0.000 2.568 162 S HA 0.347 4.817 4.470 -0.001 0.000 0.282 162 S C 0.027 174.572 174.600 -0.091 0.000 1.338 162 S CA -0.467 57.683 58.200 -0.083 0.000 1.045 162 S CB 1.167 64.315 63.200 -0.086 0.000 0.873 162 S HN 0.392 nan 8.310 nan 0.000 0.516 163 K N 1.424 121.764 120.400 -0.100 0.000 2.502 163 K HA 0.411 4.731 4.320 -0.001 0.000 0.257 163 K C -1.378 175.177 176.600 -0.074 0.000 0.938 163 K CA -0.804 55.415 56.287 -0.114 0.000 0.819 163 K CB 2.139 34.559 32.500 -0.134 0.000 1.333 163 K HN 0.524 nan 8.250 nan 0.000 0.434 164 V N 3.617 123.472 119.914 -0.098 0.000 2.427 164 V HA 0.167 4.287 4.120 -0.001 0.000 0.268 164 V C 0.426 176.588 176.094 0.113 0.000 1.046 164 V CA -0.385 61.909 62.300 -0.010 0.000 0.970 164 V CB 0.453 32.252 31.823 -0.041 0.000 1.001 164 V HN 0.560 nan 8.190 nan 0.000 0.476 165 M N 6.574 126.201 119.600 0.044 0.000 2.184 165 M HA 0.430 4.910 4.480 -0.001 0.000 0.351 165 M C -0.424 175.853 176.300 -0.039 0.000 1.395 165 M CA 0.192 55.481 55.300 -0.019 0.000 1.117 165 M CB 0.453 32.718 32.600 -0.559 0.000 1.708 165 M HN 0.427 nan 8.290 nan 0.000 0.468 166 I N 6.850 127.410 120.570 -0.017 0.000 2.495 166 I HA 0.252 4.421 4.170 -0.001 0.000 0.277 166 I C -2.125 173.717 176.117 -0.458 0.000 1.045 166 I CA -1.673 59.548 61.300 -0.133 0.000 1.135 166 I CB 1.903 39.894 38.000 -0.014 0.000 1.241 166 I HN 0.331 nan 8.210 nan 0.000 0.469 167 P HA 0.284 nan 4.420 nan 0.000 0.281 167 P C -0.792 176.251 177.300 -0.428 0.000 1.286 167 P CA -0.015 62.618 63.100 -0.777 0.000 0.772 167 P CB 0.892 32.433 31.700 -0.265 0.000 0.862 168 L N 3.299 124.245 121.223 -0.462 0.000 2.334 168 L HA 0.463 4.803 4.340 -0.001 0.000 0.272 168 L C 1.069 177.845 176.870 -0.156 0.000 1.020 168 L CA -1.220 53.479 54.840 -0.236 0.000 0.812 168 L CB 1.348 43.289 42.059 -0.197 0.000 1.264 168 L HN 0.197 nan 8.230 nan 0.000 0.439 169 K N 2.090 122.437 120.400 -0.090 0.000 2.355 169 K HA 0.087 4.407 4.320 -0.001 0.000 0.270 169 K C -1.543 175.032 176.600 -0.041 0.000 1.003 169 K CA -1.303 54.954 56.287 -0.050 0.000 0.957 169 K CB 0.653 33.133 32.500 -0.033 0.000 0.939 169 K HN 0.326 nan 8.250 nan 0.000 0.482 170 P HA -0.131 nan 4.420 nan 0.000 0.225 170 P C 0.187 177.481 177.300 -0.009 0.000 1.148 170 P CA 1.252 64.348 63.100 -0.007 0.000 0.779 170 P CB 0.299 32.003 31.700 0.008 0.000 0.780 171 E N -0.527 119.665 120.200 -0.013 0.000 2.274 171 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 171 E C 0.562 177.154 176.600 -0.014 0.000 0.996 171 E CA 0.194 56.587 56.400 -0.011 0.000 0.840 171 E CB -0.566 29.127 29.700 -0.011 0.000 0.772 171 E HN 0.062 nan 8.360 nan 0.000 0.491 172 V N 2.398 122.299 119.914 -0.021 0.000 2.585 172 V HA -0.056 4.063 4.120 -0.001 0.000 0.296 172 V C 0.365 176.451 176.094 -0.013 0.000 1.035 172 V CA -0.073 62.215 62.300 -0.021 0.000 1.084 172 V CB 0.826 32.628 31.823 -0.034 0.000 0.953 172 V HN 0.097 nan 8.190 nan 0.000 0.483 173 D N 4.187 124.583 120.400 -0.006 0.000 2.508 173 D HA 0.090 4.730 4.640 -0.001 0.000 0.224 173 D C 0.955 177.261 176.300 0.010 0.000 1.171 173 D CA 0.108 54.108 54.000 0.001 0.000 1.006 173 D CB 0.337 41.137 40.800 0.001 0.000 1.073 173 D HN 0.579 nan 8.370 nan 0.000 0.513 174 I N 1.931 122.507 120.570 0.009 0.000 2.361 174 I HA -0.243 3.927 4.170 -0.001 0.000 0.251 174 I C 0.945 177.092 176.117 0.051 0.000 1.133 174 I CA 0.990 62.304 61.300 0.023 0.000 1.413 174 I CB 0.387 38.389 38.000 0.004 0.000 1.073 174 I HN 0.125 nan 8.210 nan 0.000 0.424 175 D N 1.030 121.452 120.400 0.037 0.000 2.264 175 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 175 D C 2.020 178.353 176.300 0.055 0.000 0.966 175 D CA 1.155 55.183 54.000 0.046 0.000 0.864 175 D CB 0.008 40.824 40.800 0.027 0.000 0.933 175 D HN 0.452 nan 8.370 nan 0.000 0.499 176 A N 0.124 122.969 122.820 0.041 0.000 2.169 176 A HA 0.100 4.420 4.320 -0.001 0.000 0.212 176 A C 1.001 178.608 177.584 0.038 0.000 1.153 176 A CA -0.127 51.928 52.037 0.030 0.000 0.756 176 A CB -0.338 18.668 19.000 0.010 0.000 0.813 176 A HN 0.156 nan 8.150 nan 0.000 0.471 177 L N 0.797 122.060 121.223 0.067 0.000 2.578 177 L HA 0.079 4.418 4.340 -0.001 0.000 0.279 177 L C 0.604 177.509 176.870 0.057 0.000 1.227 177 L CA 0.200 55.079 54.840 0.065 0.000 0.900 177 L CB 0.557 42.684 42.059 0.113 0.000 1.144 177 L HN 0.195 nan 8.230 nan 0.000 0.496 178 S N 4.426 120.122 115.700 -0.007 0.000 2.312 178 S HA 0.429 4.899 4.470 -0.001 0.000 0.173 178 S C -2.344 172.228 174.600 -0.047 0.000 1.488 178 S CA -1.224 56.956 58.200 -0.033 0.000 1.239 178 S CB 0.598 63.780 63.200 -0.029 0.000 1.215 178 S HN 0.316 nan 8.310 nan 0.000 0.438 179 P HA 0.174 nan 4.420 nan 0.000 0.271 179 P C -0.620 176.599 177.300 -0.135 0.000 1.218 179 P CA -0.279 62.644 63.100 -0.295 0.000 0.780 179 P CB 0.395 31.676 31.700 -0.698 0.000 0.901 180 D N 2.210 122.525 120.400 -0.141 0.000 2.348 180 D HA 0.004 4.644 4.640 -0.001 0.000 0.259 180 D C 1.003 177.213 176.300 -0.150 0.000 1.296 180 D CA 0.278 54.216 54.000 -0.103 0.000 0.931 180 D CB 0.187 40.889 40.800 -0.164 0.000 1.067 180 D HN 0.247 nan 8.370 nan 0.000 0.503 181 L N 3.484 124.653 121.223 -0.091 0.000 2.109 181 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 181 L C 2.056 178.901 176.870 -0.042 0.000 1.086 181 L CA 0.412 55.212 54.840 -0.066 0.000 0.760 181 L CB -0.330 41.724 42.059 -0.009 0.000 0.910 181 L HN 0.325 nan 8.230 nan 0.000 0.437 182 N N 0.716 119.398 118.700 -0.030 0.000 2.104 182 N HA -0.175 4.565 4.740 -0.001 0.000 0.190 182 N C 1.891 177.378 175.510 -0.037 0.000 1.024 182 N CA 1.641 54.680 53.050 -0.018 0.000 0.853 182 N CB -0.277 38.203 38.487 -0.011 0.000 1.008 182 N HN 0.326 nan 8.380 nan 0.000 0.424 183 A N 1.278 124.052 122.820 -0.078 0.000 1.930 183 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 183 A C 2.413 179.917 177.584 -0.132 0.000 1.175 183 A CA 0.755 52.730 52.037 -0.103 0.000 0.627 183 A CB -0.638 18.273 19.000 -0.148 0.000 0.815 183 A HN 0.188 nan 8.150 nan 0.000 0.443 184 L N -0.810 120.293 121.223 -0.199 0.000 2.046 184 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 184 L C 2.791 179.668 176.870 0.012 0.000 1.077 184 L CA 1.823 56.486 54.840 -0.295 0.000 0.747 184 L CB -0.914 40.902 42.059 -0.404 0.000 0.896 184 L HN 0.343 nan 8.230 nan 0.000 0.432 185 T N -0.131 114.449 114.554 0.043 0.000 2.746 185 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 185 T C 1.966 176.716 174.700 0.084 0.000 1.039 185 T CA 1.335 63.493 62.100 0.097 0.000 1.142 185 T CB -0.181 68.727 68.868 0.066 0.000 0.866 185 T HN 0.455 nan 8.240 nan 0.000 0.444 186 A N 0.926 123.772 122.820 0.043 0.000 1.933 186 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 186 A C 2.241 179.863 177.584 0.062 0.000 1.175 186 A CA 1.167 53.227 52.037 0.039 0.000 0.628 186 A CB -0.704 18.303 19.000 0.012 0.000 0.814 186 A HN 0.532 nan 8.150 nan 0.000 0.444 187 I N -0.483 120.134 120.570 0.078 0.000 2.315 187 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 187 I C 2.623 178.862 176.117 0.204 0.000 1.117 187 I CA 1.254 62.634 61.300 0.133 0.000 1.404 187 I CB -0.247 37.834 38.000 0.136 0.000 1.071 187 I HN 0.191 nan 8.210 nan 0.000 0.419 188 S N 0.535 116.396 115.700 0.268 0.000 2.383 188 S HA -0.208 4.262 4.470 -0.001 0.000 0.229 188 S C 1.937 176.597 174.600 0.100 0.000 1.030 188 S CA 1.404 59.723 58.200 0.197 0.000 1.002 188 S CB -0.186 63.135 63.200 0.202 0.000 0.829 188 S HN 0.396 nan 8.310 nan 0.000 0.467 189 K N 0.665 121.118 120.400 0.089 0.000 2.217 189 K HA 0.061 4.381 4.320 -0.001 0.000 0.202 189 K C 1.992 178.622 176.600 0.050 0.000 1.051 189 K CA 0.673 56.995 56.287 0.058 0.000 0.952 189 K CB 0.030 32.560 32.500 0.050 0.000 0.736 189 K HN 0.235 nan 8.250 nan 0.000 0.453 190 K N 0.700 121.136 120.400 0.060 0.000 2.186 190 K HA -0.001 4.319 4.320 -0.001 0.000 0.202 190 K C 1.999 178.629 176.600 0.051 0.000 1.052 190 K CA 0.990 57.307 56.287 0.051 0.000 0.965 190 K CB 0.208 32.740 32.500 0.054 0.000 0.746 190 K HN 0.291 nan 8.250 nan 0.000 0.457 191 I N -3.811 116.795 120.570 0.059 0.000 4.057 191 I HA 0.334 4.503 4.170 -0.001 0.000 0.334 191 I C 0.664 176.793 176.117 0.021 0.000 1.308 191 I CA 0.066 61.395 61.300 0.048 0.000 1.125 191 I CB 0.572 38.612 38.000 0.067 0.000 1.034 191 I HN 0.075 nan 8.210 nan 0.000 0.401 192 G N 1.717 110.526 108.800 0.015 0.000 2.272 192 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.280 192 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.280 192 G C -0.201 174.679 174.900 -0.033 0.000 1.067 192 G CA 0.156 45.254 45.100 -0.003 0.000 0.902 192 G HN 0.640 nan 8.290 nan 0.000 0.500 193 C N -0.101 119.162 119.300 -0.061 0.000 2.811 193 C HA 0.682 5.141 4.460 -0.001 0.000 0.352 193 C C 0.769 175.640 174.990 -0.197 0.000 1.098 193 C CA -0.676 58.261 59.018 -0.135 0.000 1.295 193 C CB 1.203 28.831 27.740 -0.187 0.000 1.758 193 C HN 0.365 nan 8.230 nan 0.000 0.488 194 N N 1.929 120.538 118.700 -0.152 0.000 2.299 194 N HA 0.207 4.947 4.740 -0.001 0.000 0.187 194 N C 0.374 175.819 175.510 -0.108 0.000 1.099 194 N CA 0.511 53.517 53.050 -0.074 0.000 0.867 194 N CB 0.928 39.420 38.487 0.009 0.000 0.974 194 N HN 0.892 nan 8.380 nan 0.000 0.477 195 G N -0.047 108.587 108.800 -0.276 0.000 2.544 195 G HA2 0.585 4.545 3.960 -0.001 0.000 0.313 195 G HA3 0.585 4.545 3.960 -0.001 0.000 0.313 195 G C -1.307 173.401 174.900 -0.319 0.000 1.316 195 G CA -0.356 44.655 45.100 -0.149 0.000 0.944 195 G HN -0.063 nan 8.290 nan 0.000 0.489 196 F N 1.411 121.472 119.950 0.186 0.000 2.482 196 F HA 0.532 5.058 4.527 -0.001 0.000 0.331 196 F C -0.572 175.425 175.800 0.327 0.000 1.115 196 F CA -1.017 57.118 58.000 0.224 0.000 0.955 196 F CB 2.496 41.619 39.000 0.205 0.000 1.136 196 F HN 0.365 nan 8.300 nan 0.000 0.452 197 F N 6.312 126.405 119.950 0.239 0.000 2.550 197 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 197 F C -2.564 173.376 175.800 0.234 0.000 1.219 197 F CA -3.397 54.706 58.000 0.172 0.000 1.203 197 F CB 0.557 39.597 39.000 0.067 0.000 1.436 197 F HN 0.129 nan 8.300 nan 0.000 0.541 198 P HA 0.181 nan 4.420 nan 0.000 0.267 198 P C -0.990 176.097 177.300 -0.355 0.000 1.205 198 P CA 0.453 63.470 63.100 -0.138 0.000 0.765 198 P CB 0.618 32.318 31.700 -0.001 0.000 0.828 199 F N 0.355 120.042 119.950 -0.439 0.000 2.662 199 F HA 0.666 5.193 4.527 -0.000 0.000 0.312 199 F C -1.119 174.578 175.800 -0.171 0.000 1.113 199 F CA -1.173 56.584 58.000 -0.404 0.000 0.951 199 F CB 1.621 40.302 39.000 -0.532 0.000 1.344 199 F HN 0.399 nan 8.300 nan 0.000 0.462 200 Q N 1.602 121.416 119.800 0.023 0.000 2.495 200 Q HA 0.746 5.086 4.340 -0.001 0.000 0.287 200 Q C -1.828 174.278 176.000 0.177 0.000 1.078 200 Q CA -1.094 54.708 55.803 -0.001 0.000 0.793 200 Q CB 3.175 31.891 28.738 -0.036 0.000 1.459 200 Q HN 0.810 nan 8.270 nan 0.000 0.422 201 I N 1.320 121.977 120.570 0.145 0.000 2.377 201 I HA 0.381 4.550 4.170 -0.001 0.000 0.293 201 I C -0.046 176.136 176.117 0.108 0.000 0.987 201 I CA -0.868 60.535 61.300 0.170 0.000 1.185 201 I CB 1.511 39.622 38.000 0.185 0.000 1.341 201 I HN 0.417 nan 8.210 nan 0.000 0.455 202 R N 6.304 126.869 120.500 0.109 0.000 2.449 202 R HA 0.183 4.523 4.340 -0.001 0.000 0.296 202 R C -2.302 174.037 176.300 0.066 0.000 1.047 202 R CA -1.537 54.609 56.100 0.076 0.000 1.018 202 R CB -0.199 30.148 30.300 0.078 0.000 0.962 202 R HN 0.249 nan 8.270 nan 0.000 0.428 203 P HA -0.101 nan 4.420 nan 0.000 0.258 203 P C 0.619 177.944 177.300 0.041 0.000 1.172 203 P CA 1.089 64.214 63.100 0.040 0.000 0.762 203 P CB 0.436 32.152 31.700 0.027 0.000 0.764 204 G N 2.086 110.912 108.800 0.043 0.000 2.166 204 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 204 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 204 G C -0.003 174.926 174.900 0.048 0.000 0.986 204 G CA 0.082 45.207 45.100 0.040 0.000 0.683 204 G HN 0.560 nan 8.290 nan 0.000 0.527 205 K N -0.629 119.807 120.400 0.060 0.000 2.426 205 K HA 0.359 4.679 4.320 -0.001 0.000 0.251 205 K C -0.719 175.930 176.600 0.081 0.000 0.941 205 K CA -1.067 55.260 56.287 0.067 0.000 0.808 205 K CB 1.010 33.553 32.500 0.072 0.000 1.265 205 K HN -0.018 nan 8.250 nan 0.000 0.432 206 N N 2.919 121.665 118.700 0.076 0.000 3.254 206 N HA 0.081 4.821 4.740 -0.001 0.000 0.308 206 N C -1.198 174.357 175.510 0.076 0.000 1.281 206 N CA 0.283 53.381 53.050 0.079 0.000 1.212 206 N CB 0.112 38.638 38.487 0.066 0.000 1.478 206 N HN 0.452 nan 8.380 nan 0.000 0.548 207 E N -0.834 119.427 120.200 0.102 0.000 2.356 207 E HA 0.435 4.785 4.350 -0.001 0.000 0.275 207 E C -0.654 176.044 176.600 0.163 0.000 0.904 207 E CA -0.816 55.658 56.400 0.123 0.000 0.757 207 E CB 1.925 31.741 29.700 0.193 0.000 1.232 207 E HN 0.255 nan 8.360 nan 0.000 0.442 208 T N -1.382 113.278 114.554 0.176 0.000 2.883 208 T HA 0.524 4.874 4.350 -0.001 0.000 0.296 208 T C -1.088 173.750 174.700 0.231 0.000 1.117 208 T CA -0.991 61.231 62.100 0.202 0.000 1.006 208 T CB 1.928 70.901 68.868 0.177 0.000 1.191 208 T HN 0.242 nan 8.240 nan 0.000 0.508 209 D N 0.070 120.578 120.400 0.181 0.000 2.629 209 D HA 0.578 5.218 4.640 -0.001 0.000 0.250 209 D C -0.387 175.942 176.300 0.049 0.000 1.126 209 D CA -0.433 53.645 54.000 0.129 0.000 0.852 209 D CB 2.189 43.035 40.800 0.078 0.000 1.335 209 D HN 0.939 nan 8.370 nan 0.000 0.518 210 G N 1.196 109.992 108.800 -0.006 0.000 2.725 210 G HA2 0.738 4.698 3.960 -0.001 0.000 0.288 210 G HA3 0.738 4.698 3.960 -0.001 0.000 0.288 210 G C -0.957 173.859 174.900 -0.139 0.000 1.399 210 G CA -0.713 44.240 45.100 -0.246 0.000 0.859 210 G HN 0.305 nan 8.290 nan 0.000 0.479 211 R N -0.121 120.230 120.500 -0.248 0.000 2.651 211 R HA 0.507 4.847 4.340 -0.001 0.000 0.278 211 R C -1.282 174.941 176.300 -0.128 0.000 1.010 211 R CA -0.963 55.014 56.100 -0.204 0.000 0.896 211 R CB 2.511 32.631 30.300 -0.300 0.000 1.211 211 R HN 0.395 nan 8.270 nan 0.000 0.456 212 M N 3.810 123.314 119.600 -0.160 0.000 2.046 212 M HA 0.400 4.880 4.480 -0.001 0.000 0.309 212 M C -1.778 174.415 176.300 -0.179 0.000 0.935 212 M CA -0.721 54.603 55.300 0.040 0.000 0.915 212 M CB 0.762 33.427 32.600 0.108 0.000 1.474 212 M HN 0.521 nan 8.290 nan 0.000 0.415 213 F N 2.409 122.493 119.950 0.223 0.000 2.420 213 F HA 0.431 4.958 4.527 -0.000 0.000 0.342 213 F C 0.772 176.719 175.800 0.245 0.000 1.113 213 F CA -0.355 57.762 58.000 0.194 0.000 1.059 213 F CB 1.610 40.709 39.000 0.164 0.000 1.128 213 F HN 0.595 nan 8.300 nan 0.000 0.475 214 S N 1.910 117.817 115.700 0.344 0.000 2.407 214 S HA 0.241 4.711 4.470 -0.001 0.000 0.166 214 S C -2.336 172.390 174.600 0.209 0.000 1.445 214 S CA -0.932 57.426 58.200 0.263 0.000 1.260 214 S CB 0.594 63.885 63.200 0.151 0.000 1.401 214 S HN 0.369 nan 8.310 nan 0.000 0.379 215 P HA -0.010 nan 4.420 nan 0.000 0.222 215 P C 1.529 178.905 177.300 0.127 0.000 1.147 215 P CA 1.152 64.344 63.100 0.154 0.000 0.790 215 P CB -0.019 31.757 31.700 0.126 0.000 0.780 216 A N 0.812 123.719 122.820 0.144 0.000 2.015 216 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 216 A C 2.017 179.652 177.584 0.085 0.000 1.163 216 A CA 1.356 53.459 52.037 0.110 0.000 0.646 216 A CB -1.323 17.749 19.000 0.119 0.000 0.806 216 A HN 0.400 nan 8.150 nan 0.000 0.448 217 I N -5.498 115.125 120.570 0.088 0.000 3.941 217 I HA 0.552 4.722 4.170 -0.001 0.000 0.335 217 I C 1.102 177.263 176.117 0.074 0.000 1.402 217 I CA 0.475 61.818 61.300 0.071 0.000 1.112 217 I CB 0.159 38.196 38.000 0.063 0.000 1.043 217 I HN 0.277 nan 8.210 nan 0.000 0.395 218 G N 1.985 110.835 108.800 0.082 0.000 2.195 218 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.246 218 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.246 218 G C 0.064 175.016 174.900 0.087 0.000 0.984 218 G CA -0.045 45.102 45.100 0.079 0.000 0.633 218 G HN 0.319 nan 8.290 nan 0.000 0.525 219 I N 2.441 123.068 120.570 0.095 0.000 2.287 219 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 219 I C 1.973 178.164 176.117 0.124 0.000 1.069 219 I CA -0.428 60.931 61.300 0.098 0.000 1.237 219 I CB 0.714 38.766 38.000 0.087 0.000 1.418 219 I HN -0.075 nan 8.210 nan 0.000 0.481 220 V N 5.176 125.167 119.914 0.129 0.000 2.237 220 V HA -0.140 3.980 4.120 -0.001 0.000 0.245 220 V C 1.039 177.265 176.094 0.220 0.000 1.046 220 V CA 1.615 64.024 62.300 0.181 0.000 1.007 220 V CB -0.219 31.699 31.823 0.159 0.000 0.638 220 V HN 0.759 nan 8.190 nan 0.000 0.445 221 E N -0.323 119.948 120.200 0.120 0.000 2.278 221 E HA 0.271 4.621 4.350 -0.001 0.000 0.272 221 E C -1.660 174.929 176.600 -0.018 0.000 0.890 221 E CA -0.549 55.851 56.400 -0.001 0.000 0.770 221 E CB 1.723 31.382 29.700 -0.069 0.000 1.212 221 E HN 0.324 nan 8.360 nan 0.000 0.415 222 D N 4.945 125.319 120.400 -0.043 0.000 2.277 222 D HA 0.207 4.847 4.640 -0.001 0.000 0.249 222 D C -1.772 174.487 176.300 -0.069 0.000 1.134 222 D CA -2.118 51.858 54.000 -0.039 0.000 0.863 222 D CB 1.691 42.476 40.800 -0.026 0.000 1.143 222 D HN 0.172 nan 8.370 nan 0.000 0.458 223 P HA -0.085 nan 4.420 nan 0.000 0.214 223 P C -0.546 176.717 177.300 -0.062 0.000 1.163 223 P CA 0.771 63.836 63.100 -0.058 0.000 0.883 223 P CB 0.288 31.956 31.700 -0.053 0.000 0.788 224 V N -1.610 118.249 119.914 -0.092 0.000 2.567 224 V HA 0.294 4.413 4.120 -0.001 0.000 0.298 224 V C -0.689 175.301 176.094 -0.173 0.000 1.047 224 V CA -0.496 61.726 62.300 -0.130 0.000 0.880 224 V CB 1.779 33.545 31.823 -0.095 0.000 1.009 224 V HN -0.164 nan 8.190 nan 0.000 0.429 225 T N 3.055 117.464 114.554 -0.242 0.000 2.864 225 T HA 0.383 4.732 4.350 -0.001 0.000 0.310 225 T C 1.223 175.722 174.700 -0.336 0.000 1.040 225 T CA 0.175 62.139 62.100 -0.226 0.000 0.977 225 T CB 1.608 70.340 68.868 -0.227 0.000 0.976 225 T HN 0.860 nan 8.240 nan 0.000 0.459 226 G N 2.368 111.012 108.800 -0.260 0.000 2.422 226 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 226 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 226 G C 1.186 175.947 174.900 -0.230 0.000 1.146 226 G CA 0.448 45.398 45.100 -0.249 0.000 0.769 226 G HN 0.683 nan 8.290 nan 0.000 0.547 227 N N 0.359 118.933 118.700 -0.210 0.000 2.521 227 N HA 0.218 4.958 4.740 -0.001 0.000 0.188 227 N C 2.060 177.406 175.510 -0.274 0.000 1.146 227 N CA 0.324 53.261 53.050 -0.188 0.000 0.893 227 N CB 0.115 38.519 38.487 -0.138 0.000 0.975 227 N HN 0.390 nan 8.380 nan 0.000 0.451 228 A N 0.769 123.317 122.820 -0.452 0.000 1.944 228 A HA 0.102 4.421 4.320 -0.001 0.000 0.207 228 A C 1.900 178.992 177.584 -0.821 0.000 1.265 228 A CA 0.354 51.922 52.037 -0.782 0.000 0.712 228 A CB -0.030 18.179 19.000 -1.318 0.000 0.915 228 A HN 0.138 nan 8.150 nan 0.000 0.470 229 N N 0.533 118.835 118.700 -0.663 0.000 2.188 229 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 229 N C 1.849 177.203 175.510 -0.261 0.000 1.018 229 N CA 1.279 54.081 53.050 -0.413 0.000 0.858 229 N CB -0.269 38.025 38.487 -0.322 0.000 0.989 229 N HN 0.469 nan 8.380 nan 0.000 0.426 230 G N 2.428 111.089 108.800 -0.232 0.000 2.480 230 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 230 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 230 G C -0.824 174.011 174.900 -0.108 0.000 1.200 230 G CA 0.586 45.599 45.100 -0.145 0.000 0.782 230 G HN 0.326 nan 8.290 nan 0.000 0.554 231 P HA -0.103 nan 4.420 nan 0.000 0.217 231 P C 2.050 179.381 177.300 0.051 0.000 1.150 231 P CA 1.040 64.106 63.100 -0.056 0.000 0.832 231 P CB -0.156 31.483 31.700 -0.103 0.000 0.787 232 M N -0.438 119.114 119.600 -0.080 0.000 2.080 232 M HA -0.128 4.352 4.480 -0.001 0.000 0.260 232 M C 1.988 178.329 176.300 0.069 0.000 1.068 232 M CA 2.578 57.816 55.300 -0.103 0.000 1.109 232 M CB -1.179 31.204 32.600 -0.362 0.000 1.342 232 M HN -0.061 nan 8.290 nan 0.000 0.405 233 G N -0.427 108.383 108.800 0.017 0.000 2.421 233 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 233 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 233 G C 1.527 176.508 174.900 0.135 0.000 1.171 233 G CA 1.102 46.236 45.100 0.057 0.000 0.775 233 G HN 0.655 nan 8.290 nan 0.000 0.543 234 A N -0.079 122.836 122.820 0.160 0.000 1.908 234 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 234 A C 2.179 180.028 177.584 0.442 0.000 1.181 234 A CA 1.667 53.854 52.037 0.249 0.000 0.627 234 A CB -0.780 18.333 19.000 0.190 0.000 0.818 234 A HN 0.593 nan 8.150 nan 0.000 0.445 235 W N 0.529 122.019 121.300 0.317 0.000 2.363 235 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 235 W C 1.727 178.342 176.519 0.159 0.000 1.212 235 W CA 1.776 59.278 57.345 0.262 0.000 1.260 235 W CB -0.192 29.478 29.460 0.350 0.000 1.131 235 W HN 0.263 nan 8.180 nan 0.000 0.530 236 L N -0.434 121.041 121.223 0.421 0.000 2.046 236 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 236 L C 2.257 179.173 176.870 0.075 0.000 1.077 236 L CA 1.170 56.166 54.840 0.260 0.000 0.747 236 L CB -1.272 40.963 42.059 0.295 0.000 0.896 236 L HN -0.134 nan 8.230 nan 0.000 0.432 237 V N -0.685 119.263 119.914 0.057 0.000 2.307 237 V HA -0.326 3.794 4.120 -0.001 0.000 0.245 237 V C 2.483 178.541 176.094 -0.060 0.000 1.045 237 V CA 2.147 64.435 62.300 -0.020 0.000 1.024 237 V CB -0.736 31.042 31.823 -0.075 0.000 0.651 237 V HN 0.504 nan 8.190 nan 0.000 0.449 238 H N -0.182 118.737 119.070 -0.251 0.000 2.387 238 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 238 H C 1.970 176.914 175.328 -0.639 0.000 1.099 238 H CA 1.989 57.737 56.048 -0.501 0.000 1.315 238 H CB -0.067 29.128 29.762 -0.945 0.000 1.380 238 H HN 0.506 nan 8.280 nan 0.000 0.513 239 H N -0.413 118.327 119.070 -0.549 0.000 2.517 239 H HA 0.117 4.672 4.556 -0.001 0.000 0.282 239 H C 0.491 175.626 175.328 -0.321 0.000 1.023 239 H CA 0.441 56.144 56.048 -0.576 0.000 1.169 239 H CB -0.343 28.918 29.762 -0.834 0.000 1.454 239 H HN 0.356 nan 8.280 nan 0.000 0.556 240 N N 0.917 119.553 118.700 -0.108 0.000 2.688 240 N HA -0.175 4.565 4.740 -0.001 0.000 0.258 240 N C 0.637 176.150 175.510 0.006 0.000 1.016 240 N CA 0.515 53.564 53.050 -0.003 0.000 0.747 240 N CB -1.198 37.271 38.487 -0.030 0.000 0.895 240 N HN 0.078 nan 8.380 nan 0.000 0.543 241 V N -0.450 119.487 119.914 0.038 0.000 2.685 241 V HA 0.137 4.257 4.120 -0.001 0.000 0.244 241 V C 1.342 177.497 176.094 0.101 0.000 1.054 241 V CA 0.873 63.213 62.300 0.066 0.000 1.076 241 V CB 0.017 31.916 31.823 0.126 0.000 0.725 241 V HN 0.353 nan 8.190 nan 0.000 0.467 242 L N 1.238 122.544 121.223 0.137 0.000 2.317 242 L HA 0.445 4.784 4.340 -0.001 0.000 0.281 242 L C -2.439 174.509 176.870 0.130 0.000 1.024 242 L CA -1.851 53.070 54.840 0.134 0.000 0.810 242 L CB 1.450 43.602 42.059 0.154 0.000 1.240 242 L HN 0.072 nan 8.230 nan 0.000 0.427 243 P HA 0.110 nan 4.420 nan 0.000 0.266 243 P C -1.369 175.961 177.300 0.050 0.000 1.195 243 P CA 0.292 63.379 63.100 -0.020 0.000 0.768 243 P CB 0.388 32.081 31.700 -0.013 0.000 0.838 244 H N -1.232 117.845 119.070 0.013 0.000 2.960 244 H HA 0.423 4.979 4.556 -0.000 0.000 0.323 244 H C -0.394 174.939 175.328 0.008 0.000 1.326 244 H CA -0.891 55.166 56.048 0.013 0.000 1.124 244 H CB 0.117 29.888 29.762 0.016 0.000 1.853 244 H HN 0.216 nan 8.280 nan 0.000 0.536 245 D N -0.667 119.848 120.400 0.191 0.000 2.325 245 D HA 0.155 4.795 4.640 -0.001 0.000 0.225 245 D C 1.408 177.803 176.300 0.158 0.000 1.096 245 D CA 0.283 54.345 54.000 0.104 0.000 0.844 245 D CB -0.316 40.528 40.800 0.072 0.000 0.925 245 D HN 1.190 nan 8.370 nan 0.000 0.513 246 G N 0.448 109.494 108.800 0.410 0.000 2.184 246 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.264 246 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.264 246 G C 0.960 175.944 174.900 0.141 0.000 0.975 246 G CA 0.511 45.799 45.100 0.314 0.000 0.642 246 G HN 0.429 nan 8.290 nan 0.000 0.536 247 N N -1.212 117.548 118.700 0.100 0.000 2.594 247 N HA 0.290 5.029 4.740 -0.001 0.000 0.237 247 N C 0.189 175.697 175.510 -0.004 0.000 1.057 247 N CA 1.180 54.251 53.050 0.034 0.000 0.883 247 N CB 0.974 39.482 38.487 0.036 0.000 1.538 247 N HN 0.396 nan 8.380 nan 0.000 0.451 248 V N 1.886 121.800 119.914 -0.000 0.000 2.733 248 V HA 0.422 4.542 4.120 -0.001 0.000 0.306 248 V C -1.400 174.680 176.094 -0.023 0.000 1.084 248 V CA -0.875 61.413 62.300 -0.021 0.000 0.905 248 V CB 2.853 34.676 31.823 -0.001 0.000 1.010 248 V HN 0.047 nan 8.190 nan 0.000 0.424 249 L N 5.084 126.273 121.223 -0.057 0.000 2.333 249 L HA 0.684 5.023 4.340 -0.001 0.000 0.280 249 L C -0.242 176.623 176.870 -0.008 0.000 1.004 249 L CA -0.113 54.713 54.840 -0.024 0.000 0.820 249 L CB 1.496 43.516 42.059 -0.066 0.000 1.247 249 L HN 0.615 nan 8.230 nan 0.000 0.416 250 R N 4.085 124.592 120.500 0.012 0.000 2.343 250 R HA 0.735 5.074 4.340 -0.001 0.000 0.320 250 R C -1.447 174.860 176.300 0.012 0.000 0.956 250 R CA -0.705 55.399 56.100 0.006 0.000 0.836 250 R CB 1.895 32.200 30.300 0.009 0.000 1.151 250 R HN 0.482 nan 8.270 nan 0.000 0.450 251 V N 3.358 123.271 119.914 -0.003 0.000 2.540 251 V HA 0.295 4.415 4.120 -0.001 0.000 0.302 251 V C -0.194 175.872 176.094 -0.046 0.000 1.035 251 V CA -0.921 61.376 62.300 -0.004 0.000 0.873 251 V CB 1.963 33.788 31.823 0.004 0.000 0.992 251 V HN 0.599 nan 8.190 nan 0.000 0.428 252 K N 3.112 123.476 120.400 -0.061 0.000 2.263 252 K HA 0.521 4.840 4.320 -0.001 0.000 0.282 252 K C 0.301 176.737 176.600 -0.273 0.000 1.089 252 K CA -0.214 55.973 56.287 -0.165 0.000 0.907 252 K CB 0.760 33.174 32.500 -0.143 0.000 1.148 252 K HN 0.954 nan 8.250 nan 0.000 0.470 253 G N 3.927 112.565 108.800 -0.270 0.000 2.338 253 G HA2 0.209 4.168 3.960 -0.001 0.000 0.298 253 G HA3 0.209 4.168 3.960 -0.001 0.000 0.298 253 G C -0.769 173.930 174.900 -0.335 0.000 1.140 253 G CA -0.419 44.551 45.100 -0.216 0.000 0.860 253 G HN 0.661 nan 8.290 nan 0.000 0.470 254 H N 0.834 119.910 119.070 0.009 0.000 2.529 254 H HA 0.552 5.108 4.556 -0.001 0.000 0.348 254 H C -0.529 174.808 175.328 0.014 0.000 1.152 254 H CA -0.299 55.751 56.048 0.004 0.000 1.202 254 H CB 2.428 32.199 29.762 0.014 0.000 1.562 254 H HN 0.558 nan 8.280 nan 0.000 0.515 255 Q N -0.176 119.692 119.800 0.114 0.000 2.472 255 Q HA 0.408 4.748 4.340 -0.001 0.000 0.281 255 Q C -0.193 175.830 176.000 0.038 0.000 0.997 255 Q CA 0.035 55.877 55.803 0.066 0.000 0.828 255 Q CB 2.038 30.804 28.738 0.047 0.000 1.443 255 Q HN 0.965 nan 8.270 nan 0.000 0.390 256 G N 2.051 110.859 108.800 0.014 0.000 2.179 256 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 256 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 256 G C 0.576 175.486 174.900 0.016 0.000 0.990 256 G CA 0.464 45.567 45.100 0.005 0.000 0.646 256 G HN 0.616 nan 8.290 nan 0.000 0.517 257 R N 0.661 121.173 120.500 0.020 0.000 2.081 257 R HA 0.137 4.477 4.340 -0.001 0.000 0.235 257 R C 2.921 179.233 176.300 0.020 0.000 1.131 257 R CA 2.284 58.395 56.100 0.020 0.000 0.960 257 R CB -0.388 29.919 30.300 0.012 0.000 0.856 257 R HN 0.718 nan 8.270 nan 0.000 0.436 258 A N 0.552 123.384 122.820 0.019 0.000 2.015 258 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 258 A C 1.955 179.558 177.584 0.032 0.000 1.163 258 A CA 0.878 52.933 52.037 0.030 0.000 0.646 258 A CB -0.237 18.789 19.000 0.044 0.000 0.806 258 A HN 0.343 nan 8.150 nan 0.000 0.448 259 L N -1.108 120.131 121.223 0.025 0.000 2.599 259 L HA 0.168 4.507 4.340 -0.001 0.000 0.230 259 L C 1.611 178.502 176.870 0.035 0.000 1.141 259 L CA 0.457 55.316 54.840 0.030 0.000 0.877 259 L CB -0.297 41.775 42.059 0.021 0.000 1.009 259 L HN 0.545 nan 8.230 nan 0.000 0.447 260 G N 1.264 110.084 108.800 0.034 0.000 2.198 260 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 260 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 260 G C 0.495 175.427 174.900 0.054 0.000 1.025 260 G CA -0.002 45.123 45.100 0.041 0.000 0.769 260 G HN 0.468 nan 8.290 nan 0.000 0.507 261 R N 0.310 120.838 120.500 0.047 0.000 2.795 261 R HA 0.196 4.535 4.340 -0.001 0.000 0.320 261 R C -0.787 175.540 176.300 0.045 0.000 1.223 261 R CA -0.578 55.553 56.100 0.052 0.000 1.305 261 R CB 0.356 30.681 30.300 0.042 0.000 1.318 261 R HN 0.374 nan 8.270 nan 0.000 0.636 262 D N 0.663 121.093 120.400 0.051 0.000 2.493 262 D HA 0.218 4.858 4.640 -0.001 0.000 0.240 262 D C 0.693 177.034 176.300 0.068 0.000 1.142 262 D CA 1.076 55.110 54.000 0.057 0.000 0.872 262 D CB 1.038 41.871 40.800 0.056 0.000 1.173 262 D HN 0.352 nan 8.370 nan 0.000 0.467 263 G N 0.589 109.434 108.800 0.075 0.000 2.725 263 G HA2 0.646 4.605 3.960 -0.001 0.000 0.288 263 G HA3 0.646 4.605 3.960 -0.001 0.000 0.288 263 G C -1.394 173.549 174.900 0.071 0.000 1.399 263 G CA -1.055 44.096 45.100 0.086 0.000 0.859 263 G HN 0.458 nan 8.290 nan 0.000 0.479 264 M N -0.219 119.412 119.600 0.053 0.000 2.371 264 M HA 0.751 5.231 4.480 -0.001 0.000 0.287 264 M C -2.043 174.206 176.300 -0.086 0.000 1.149 264 M CA -0.593 54.673 55.300 -0.057 0.000 0.929 264 M CB 1.866 34.447 32.600 -0.032 0.000 1.683 264 M HN 0.337 nan 8.290 nan 0.000 0.470 265 I N 2.781 123.213 120.570 -0.230 0.000 2.436 265 I HA 0.417 4.586 4.170 -0.001 0.000 0.289 265 I C -0.453 175.574 176.117 -0.151 0.000 1.010 265 I CA -0.701 60.461 61.300 -0.231 0.000 1.098 265 I CB 2.075 39.779 38.000 -0.492 0.000 1.266 265 I HN 0.725 nan 8.210 nan 0.000 0.434 266 E N 5.630 125.793 120.200 -0.061 0.000 2.194 266 E HA 0.321 4.671 4.350 -0.001 0.000 0.284 266 E C -0.938 175.631 176.600 -0.052 0.000 1.035 266 E CA -0.414 55.953 56.400 -0.055 0.000 0.836 266 E CB 2.529 32.220 29.700 -0.015 0.000 1.070 266 E HN 0.235 nan 8.360 nan 0.000 0.401 267 V N 3.499 123.376 119.914 -0.062 0.000 2.370 267 V HA 0.225 4.345 4.120 -0.001 0.000 0.283 267 V C 0.078 176.151 176.094 -0.035 0.000 1.023 267 V CA -0.491 61.775 62.300 -0.057 0.000 0.857 267 V CB 1.683 33.462 31.823 -0.072 0.000 0.985 267 V HN 0.587 nan 8.190 nan 0.000 0.443 268 T N 4.785 119.320 114.554 -0.031 0.000 2.772 268 T HA 0.500 4.849 4.350 -0.001 0.000 0.288 268 T C -0.309 174.373 174.700 -0.030 0.000 0.994 268 T CA -0.329 61.756 62.100 -0.025 0.000 0.951 268 T CB 1.331 70.187 68.868 -0.020 0.000 0.933 268 T HN 0.332 nan 8.240 nan 0.000 0.447 269 V N 4.158 124.053 119.914 -0.031 0.000 2.370 269 V HA 0.356 4.475 4.120 -0.001 0.000 0.283 269 V C 0.651 176.718 176.094 -0.046 0.000 1.023 269 V CA -0.773 61.505 62.300 -0.037 0.000 0.857 269 V CB 1.457 33.258 31.823 -0.036 0.000 0.985 269 V HN 0.887 nan 8.190 nan 0.000 0.443 270 T N 6.800 121.332 114.554 -0.037 0.000 2.869 270 T HA 0.601 4.950 4.350 -0.001 0.000 0.295 270 T C -0.123 174.554 174.700 -0.039 0.000 0.987 270 T CA 0.180 62.260 62.100 -0.034 0.000 1.109 270 T CB 0.397 69.251 68.868 -0.024 0.000 0.932 270 T HN 0.416 nan 8.240 nan 0.000 0.518 271 I N 2.915 123.460 120.570 -0.042 0.000 2.498 271 I HA 0.559 4.729 4.170 -0.001 0.000 0.290 271 I C 0.040 176.151 176.117 -0.011 0.000 1.032 271 I CA -0.873 60.398 61.300 -0.048 0.000 1.073 271 I CB 2.077 40.009 38.000 -0.114 0.000 1.251 271 I HN 0.370 nan 8.210 nan 0.000 0.426 272 R N 5.415 125.916 120.500 0.002 0.000 2.538 272 R HA 0.259 4.598 4.340 -0.001 0.000 0.292 272 R C -0.990 175.324 176.300 0.022 0.000 1.008 272 R CA -0.351 55.757 56.100 0.013 0.000 0.896 272 R CB 1.111 31.417 30.300 0.010 0.000 1.187 272 R HN 0.718 nan 8.270 nan 0.000 0.440 273 D N 3.852 124.268 120.400 0.027 0.000 2.708 273 D HA -0.230 4.410 4.640 -0.001 0.000 0.236 273 D C -0.630 175.691 176.300 0.035 0.000 1.146 273 D CA 1.204 55.221 54.000 0.028 0.000 0.662 273 D CB -0.570 40.242 40.800 0.021 0.000 1.059 273 D HN 0.861 nan 8.370 nan 0.000 0.428 274 N N -0.762 117.972 118.700 0.056 0.000 2.741 274 N HA -0.201 4.539 4.740 -0.001 0.000 0.250 274 N C -0.406 175.125 175.510 0.034 0.000 1.115 274 N CA 1.171 54.269 53.050 0.080 0.000 0.724 274 N CB -0.437 38.099 38.487 0.083 0.000 1.090 274 N HN 0.547 nan 8.380 nan 0.000 0.558 275 Q N -0.344 119.474 119.800 0.031 0.000 2.394 275 Q HA 0.477 4.817 4.340 -0.001 0.000 0.273 275 Q C -2.478 173.547 176.000 0.041 0.000 1.089 275 Q CA -1.512 54.327 55.803 0.059 0.000 0.812 275 Q CB 2.438 31.228 28.738 0.086 0.000 1.353 275 Q HN 0.029 nan 8.270 nan 0.000 0.438 276 P HA 0.122 nan 4.420 nan 0.000 0.276 276 P C -0.005 177.311 177.300 0.026 0.000 1.253 276 P CA 0.059 63.186 63.100 0.045 0.000 0.766 276 P CB 1.256 33.019 31.700 0.105 0.000 0.845 277 E N 2.572 122.771 120.200 -0.001 0.000 2.162 277 E HA 0.049 4.399 4.350 -0.001 0.000 0.193 277 E C 0.514 177.098 176.600 -0.026 0.000 0.953 277 E CA 1.000 57.394 56.400 -0.010 0.000 0.849 277 E CB 0.485 30.180 29.700 -0.008 0.000 0.810 277 E HN 0.493 nan 8.360 nan 0.000 0.470 278 K N -0.019 120.363 120.400 -0.029 0.000 2.527 278 K HA 0.431 4.751 4.320 -0.001 0.000 0.260 278 K C -1.630 174.946 176.600 -0.040 0.000 0.937 278 K CA -0.470 55.794 56.287 -0.038 0.000 0.826 278 K CB 2.235 34.715 32.500 -0.033 0.000 1.359 278 K HN -0.229 nan 8.250 nan 0.000 0.434 279 V N 2.469 122.354 119.914 -0.049 0.000 2.531 279 V HA 0.453 4.573 4.120 -0.001 0.000 0.301 279 V C -0.803 175.259 176.094 -0.052 0.000 1.034 279 V CA -0.632 61.639 62.300 -0.048 0.000 0.865 279 V CB 1.969 33.759 31.823 -0.055 0.000 0.995 279 V HN 0.902 nan 8.190 nan 0.000 0.424 280 T N 5.979 120.505 114.554 -0.047 0.000 2.856 280 T HA 0.736 5.086 4.350 -0.001 0.000 0.283 280 T C -0.377 174.299 174.700 -0.039 0.000 1.008 280 T CA -0.249 61.823 62.100 -0.047 0.000 0.997 280 T CB 1.412 70.251 68.868 -0.048 0.000 0.992 280 T HN 0.671 nan 8.240 nan 0.000 0.454 281 I N 0.209 120.763 120.570 -0.027 0.000 2.603 281 I HA 0.914 5.084 4.170 -0.001 0.000 0.300 281 I C -0.232 175.911 176.117 0.043 0.000 1.017 281 I CA -0.787 60.510 61.300 -0.006 0.000 1.098 281 I CB 2.271 40.261 38.000 -0.016 0.000 1.279 281 I HN 0.643 nan 8.210 nan 0.000 0.437 282 S N 2.933 118.681 115.700 0.079 0.000 2.564 282 S HA 0.999 5.469 4.470 -0.001 0.000 0.274 282 S C -0.569 174.160 174.600 0.213 0.000 1.124 282 S CA -0.279 57.991 58.200 0.116 0.000 0.869 282 S CB 1.721 64.958 63.200 0.062 0.000 1.105 282 S HN 1.404 nan 8.310 nan 0.000 0.472 283 G N 0.043 108.960 108.800 0.196 0.000 2.623 283 G HA2 0.621 4.581 3.960 -0.001 0.000 0.290 283 G HA3 0.621 4.581 3.960 -0.001 0.000 0.290 283 G C -0.935 173.998 174.900 0.054 0.000 1.437 283 G CA -0.172 45.056 45.100 0.214 0.000 0.798 283 G HN 0.877 nan 8.290 nan 0.000 0.488 284 T N -1.488 113.082 114.554 0.027 0.000 2.864 284 T HA 0.894 5.244 4.350 -0.001 0.000 0.276 284 T C 0.013 174.548 174.700 -0.275 0.000 1.006 284 T CA 0.566 62.650 62.100 -0.027 0.000 0.970 284 T CB 1.318 70.218 68.868 0.053 0.000 1.420 284 T HN 2.003 nan 8.240 nan 0.000 0.601 285 A N -0.284 122.212 122.820 -0.540 0.000 2.564 285 A HA 0.701 5.020 4.320 -0.001 0.000 0.291 285 A C -1.576 175.531 177.584 -0.794 0.000 1.102 285 A CA -0.479 51.112 52.037 -0.743 0.000 0.660 285 A CB 1.189 19.607 19.000 -0.969 0.000 1.283 285 A HN 1.067 nan 8.150 nan 0.000 0.430 286 V N 1.061 120.676 119.914 -0.498 0.000 2.686 286 V HA 0.592 4.712 4.120 -0.001 0.000 0.306 286 V C -1.254 174.750 176.094 -0.150 0.000 1.065 286 V CA -0.575 61.573 62.300 -0.253 0.000 0.894 286 V CB 1.430 33.166 31.823 -0.146 0.000 1.004 286 V HN 0.747 nan 8.190 nan 0.000 0.424 287 I N 7.593 128.171 120.570 0.013 0.000 2.379 287 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 287 I C 1.189 177.322 176.117 0.027 0.000 1.063 287 I CA -0.028 61.317 61.300 0.075 0.000 1.351 287 I CB 1.314 39.459 38.000 0.243 0.000 1.410 287 I HN 0.633 nan 8.210 nan 0.000 0.505 288 L N 7.143 128.325 121.223 -0.069 0.000 2.109 288 L HA 0.068 4.408 4.340 -0.001 0.000 0.207 288 L C 0.194 177.136 176.870 0.120 0.000 1.086 288 L CA 1.002 55.798 54.840 -0.073 0.000 0.760 288 L CB -0.356 41.585 42.059 -0.197 0.000 0.910 288 L HN 0.598 nan 8.230 nan 0.000 0.437 289 F N -1.989 117.983 119.950 0.037 0.000 2.770 289 F HA 0.528 5.054 4.527 -0.001 0.000 0.313 289 F C -0.815 175.001 175.800 0.027 0.000 1.154 289 F CA -1.611 56.384 58.000 -0.008 0.000 0.923 289 F CB 0.831 39.778 39.000 -0.089 0.000 1.301 289 F HN 0.028 nan 8.300 nan 0.000 0.449 290 H N 0.210 119.302 119.070 0.036 0.000 3.012 290 H HA 0.989 5.545 4.556 -0.001 0.000 0.367 290 H C -1.735 173.484 175.328 -0.181 0.000 1.211 290 H CA -0.940 54.919 56.048 -0.314 0.000 1.139 290 H CB 1.768 30.944 29.762 -0.977 0.000 1.838 290 H HN 1.263 nan 8.280 nan 0.000 0.550 291 A N 1.711 124.408 122.820 -0.206 0.000 2.572 291 A HA 0.441 4.760 4.320 -0.001 0.000 0.295 291 A C -0.973 176.491 177.584 -0.199 0.000 1.072 291 A CA -1.058 50.858 52.037 -0.202 0.000 0.691 291 A CB 1.397 20.280 19.000 -0.194 0.000 1.291 291 A HN 0.819 nan 8.150 nan 0.000 0.404 292 E N 0.575 120.711 120.200 -0.106 0.000 2.373 292 E HA 0.141 4.490 4.350 -0.001 0.000 0.267 292 E C -1.085 175.482 176.600 -0.055 0.000 1.032 292 E CA 0.152 56.537 56.400 -0.025 0.000 0.889 292 E CB 0.579 30.297 29.700 0.030 0.000 0.984 292 E HN 0.556 nan 8.360 nan 0.000 0.425 293 W N 0.979 122.294 121.300 0.024 0.000 2.322 293 W HA 0.116 4.776 4.660 -0.001 0.000 0.328 293 W C 1.005 177.533 176.519 0.015 0.000 1.395 293 W CA -0.034 57.328 57.345 0.027 0.000 1.267 293 W CB 0.412 29.893 29.460 0.035 0.000 1.259 293 W HN 0.619 nan 8.180 nan 0.000 0.560 294 A N 4.449 127.386 122.820 0.195 0.000 2.251 294 A HA 0.212 4.532 4.320 -0.001 0.000 0.209 294 A C 0.350 178.013 177.584 0.131 0.000 1.187 294 A CA 0.230 52.338 52.037 0.118 0.000 0.823 294 A CB -0.894 18.140 19.000 0.057 0.000 0.846 294 A HN 0.565 nan 8.150 nan 0.000 0.486 295 I N -4.595 116.091 120.570 0.195 0.000 2.797 295 I HA 0.497 4.667 4.170 -0.001 0.000 0.307 295 I C -0.094 176.078 176.117 0.092 0.000 1.033 295 I CA -1.007 60.371 61.300 0.130 0.000 1.071 295 I CB 1.283 39.365 38.000 0.137 0.000 1.255 295 I HN -0.024 nan 8.210 nan 0.000 0.445 296 E N 4.889 125.112 120.200 0.038 0.000 2.265 296 E HA 0.371 4.721 4.350 -0.001 0.000 0.272 296 E C -0.575 176.000 176.600 -0.042 0.000 1.067 296 E CA -0.050 56.352 56.400 0.005 0.000 0.900 296 E CB 0.308 30.007 29.700 -0.003 0.000 1.017 296 E HN 0.615 nan 8.360 nan 0.000 0.431 297 L N 0.000 121.181 121.223 -0.070 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 297 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 297 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502