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 3ltn_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIQNMSLEDI MGERFGRYSK YIIQDRALPD IRDGLKPVQR RILYSMNKDS DATA SEQUENCE NTFDKSYRKS AKSVGNIMGN FHPHGDSSIY DAMVRMSQNW KNREILVEMH DATA SEQUENCE GNNGSMDGDP PAAMRYTEAR LSEIAGYLLQ DIEKKTVPFA WNFDDTEKEP DATA SEQUENCE TVLPAAFPNL LVNGSTGISA GYATDIPPHN LAEVIDAAVY MIDHPTAKID DATA SEQUENCE KLMEFLPGPD FPTGAIIQGR DEIKKAYETG KGRVVVRSKT EIEKLKGGKE DATA SEQUENCE QIVITEIPYE INKANLVKKI DDVRVNNKVA GIAEVRDESD RDGLRIAIEL DATA SEQUENCE KKDANTELVL NYLFKYTDLQ INYNFNMVAI DNFTPRQVGI VPILSSYIAH DATA SEQUENCE RREVILARSR FDKEKAEKRL HIVEGLIRVI SILDEVIALI RASENKADAK DATA SEQUENCE ENLKVSYDFT EEQAEAIVTL QLYRLTNTDV VVLQEEEAEL REKIAMLAAI DATA SEQUENCE IGDERTMYNL MKKELREVKK KFATPRLSSL E 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.003 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 I N -0.039 120.529 120.570 -0.002 0.000 2.752 4 I HA 0.692 4.862 4.170 0.000 0.000 0.290 4 I C -0.618 175.498 176.117 -0.001 0.000 1.507 4 I CA 0.093 61.392 61.300 -0.002 0.000 1.038 4 I CB 1.872 39.871 38.000 -0.002 0.000 1.390 4 I HN 0.868 nan 8.210 nan 0.000 0.435 5 Q N 4.683 124.483 119.800 -0.001 0.000 2.387 5 Q HA 0.778 5.118 4.340 0.000 0.000 0.273 5 Q C -1.502 174.499 176.000 0.001 0.000 1.089 5 Q CA -0.914 54.889 55.803 -0.000 0.000 0.824 5 Q CB 2.136 30.874 28.738 0.000 0.000 1.367 5 Q HN 0.685 nan 8.270 nan 0.000 0.443 6 N N -0.039 118.662 118.700 0.001 0.000 2.314 6 N HA 0.829 5.569 4.740 0.000 0.000 0.294 6 N C -0.805 174.707 175.510 0.003 0.000 1.029 6 N CA 0.184 53.236 53.050 0.002 0.000 0.845 6 N CB 1.756 40.243 38.487 0.002 0.000 1.321 6 N HN 1.040 nan 8.380 nan 0.000 0.481 7 M N -0.255 119.348 119.600 0.004 0.000 2.484 7 M HA 0.525 5.006 4.480 0.000 0.000 0.289 7 M C 0.279 176.582 176.300 0.006 0.000 1.206 7 M CA -1.015 54.288 55.300 0.006 0.000 0.892 7 M CB 0.986 33.590 32.600 0.008 0.000 1.712 7 M HN 0.523 nan 8.290 nan 0.000 0.462 8 S N 1.228 116.933 115.700 0.007 0.000 2.655 8 S HA 0.688 5.159 4.470 0.000 0.000 0.265 8 S C 0.960 175.564 174.600 0.007 0.000 1.240 8 S CA -0.294 57.909 58.200 0.006 0.000 0.986 8 S CB 0.793 63.997 63.200 0.006 0.000 0.985 8 S HN 1.348 nan 8.310 nan 0.000 0.562 9 L N 0.504 121.730 121.223 0.004 0.000 2.162 9 L HA 0.061 4.402 4.340 0.000 0.000 0.205 9 L C 2.947 179.820 176.870 0.005 0.000 1.086 9 L CA 2.308 57.150 54.840 0.004 0.000 0.778 9 L CB -1.847 40.212 42.059 -0.001 0.000 0.928 9 L HN 1.060 nan 8.230 nan 0.000 0.446 10 E N 0.129 120.332 120.200 0.004 0.000 2.051 10 E HA -0.288 4.063 4.350 0.000 0.000 0.192 10 E C 1.741 178.349 176.600 0.014 0.000 0.991 10 E CA 1.803 58.206 56.400 0.005 0.000 0.799 10 E CB -0.776 28.926 29.700 0.003 0.000 0.748 10 E HN 0.522 nan 8.360 nan 0.000 0.449 11 D N -0.283 120.127 120.400 0.016 0.000 2.224 11 D HA 0.045 4.685 4.640 0.000 0.000 0.205 11 D C 1.937 178.255 176.300 0.029 0.000 0.965 11 D CA 0.436 54.449 54.000 0.022 0.000 0.852 11 D CB -0.084 40.727 40.800 0.018 0.000 0.947 11 D HN 0.516 nan 8.370 nan 0.000 0.494 12 I N 0.263 120.848 120.570 0.026 0.000 2.133 12 I HA -0.234 3.936 4.170 0.000 0.000 0.238 12 I C 2.375 178.522 176.117 0.049 0.000 1.074 12 I CA 0.758 62.077 61.300 0.032 0.000 1.342 12 I CB -0.129 37.885 38.000 0.023 0.000 1.053 12 I HN -0.014 nan 8.210 nan 0.000 0.404 13 M N 0.386 120.012 119.600 0.043 0.000 2.073 13 M HA -0.185 4.295 4.480 0.000 0.000 0.258 13 M C 2.454 178.817 176.300 0.106 0.000 1.070 13 M CA 2.215 57.551 55.300 0.060 0.000 1.103 13 M CB -1.756 30.855 32.600 0.017 0.000 1.321 13 M HN 0.387 nan 8.290 nan 0.000 0.405 14 G N 0.288 109.136 108.800 0.081 0.000 2.491 14 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 14 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 14 G C 1.338 176.327 174.900 0.147 0.000 1.180 14 G CA 1.635 46.801 45.100 0.111 0.000 0.774 14 G HN 0.629 nan 8.290 nan 0.000 0.562 15 E N 0.111 120.374 120.200 0.104 0.000 2.051 15 E HA -0.141 4.209 4.350 0.000 0.000 0.192 15 E C 2.634 179.298 176.600 0.107 0.000 0.991 15 E CA 1.037 57.492 56.400 0.092 0.000 0.799 15 E CB -0.116 29.620 29.700 0.060 0.000 0.748 15 E HN 0.203 nan 8.360 nan 0.000 0.449 16 R N -0.004 120.563 120.500 0.111 0.000 2.080 16 R HA -0.162 4.178 4.340 0.000 0.000 0.236 16 R C 2.403 178.807 176.300 0.172 0.000 1.137 16 R CA 1.671 57.839 56.100 0.115 0.000 0.943 16 R CB -1.373 28.985 30.300 0.097 0.000 0.846 16 R HN 0.356 nan 8.270 nan 0.000 0.431 17 F N 1.381 121.376 119.950 0.076 0.000 2.216 17 F HA -0.110 4.417 4.527 0.000 0.000 0.300 17 F C 2.228 178.118 175.800 0.152 0.000 1.085 17 F CA 1.532 59.602 58.000 0.117 0.000 1.326 17 F CB -0.406 38.645 39.000 0.085 0.000 1.027 17 F HN 0.119 nan 8.300 nan 0.000 0.497 18 G N 0.450 109.366 108.800 0.194 0.000 2.459 18 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 18 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 18 G C 1.822 176.737 174.900 0.026 0.000 1.183 18 G CA 0.720 45.882 45.100 0.104 0.000 0.776 18 G HN 0.246 nan 8.290 nan 0.000 0.552 19 R N -0.848 119.683 120.500 0.051 0.000 2.103 19 R HA -0.183 4.157 4.340 0.000 0.000 0.234 19 R C 2.317 178.644 176.300 0.045 0.000 1.132 19 R CA 1.871 57.997 56.100 0.044 0.000 0.925 19 R CB -0.942 29.387 30.300 0.048 0.000 0.842 19 R HN 0.495 nan 8.270 nan 0.000 0.430 20 Y N 2.013 122.257 120.300 -0.094 0.000 2.097 20 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 20 Y C 2.759 178.559 175.900 -0.167 0.000 1.152 20 Y CA 2.128 60.166 58.100 -0.104 0.000 1.136 20 Y CB -0.503 37.869 38.460 -0.146 0.000 0.975 20 Y HN 0.187 nan 8.280 nan 0.000 0.498 21 S N 0.061 115.556 115.700 -0.341 0.000 2.365 21 S HA -0.322 4.148 4.470 0.000 0.000 0.225 21 S C 2.120 176.597 174.600 -0.205 0.000 1.039 21 S CA 1.688 59.654 58.200 -0.391 0.000 1.033 21 S CB -0.781 62.146 63.200 -0.456 0.000 0.887 21 S HN 0.545 nan 8.310 nan 0.000 0.447 22 K N 0.270 120.609 120.400 -0.102 0.000 1.991 22 K HA -0.203 4.117 4.320 0.000 0.000 0.212 22 K C 2.173 178.763 176.600 -0.016 0.000 1.049 22 K CA 1.833 58.103 56.287 -0.028 0.000 0.932 22 K CB -0.494 32.019 32.500 0.021 0.000 0.717 22 K HN 0.541 nan 8.250 nan 0.000 0.441 23 Y N 0.540 120.757 120.300 -0.138 0.000 2.181 23 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 23 Y C 1.998 177.787 175.900 -0.184 0.000 1.146 23 Y CA 1.190 59.217 58.100 -0.122 0.000 1.164 23 Y CB 0.031 38.435 38.460 -0.092 0.000 0.982 23 Y HN 0.084 nan 8.280 nan 0.000 0.515 24 I N 0.230 120.625 120.570 -0.291 0.000 2.315 24 I HA -0.296 3.875 4.170 0.000 0.000 0.248 24 I C 2.154 178.116 176.117 -0.257 0.000 1.117 24 I CA 1.265 62.334 61.300 -0.384 0.000 1.404 24 I CB -0.618 37.022 38.000 -0.600 0.000 1.071 24 I HN 0.288 nan 8.210 nan 0.000 0.419 25 I N -0.632 119.823 120.570 -0.192 0.000 2.163 25 I HA -0.300 3.870 4.170 0.000 0.000 0.240 25 I C 2.370 178.389 176.117 -0.162 0.000 1.081 25 I CA 1.258 62.473 61.300 -0.141 0.000 1.353 25 I CB -0.283 37.653 38.000 -0.107 0.000 1.054 25 I HN 0.278 nan 8.210 nan 0.000 0.407 26 Q N 0.506 120.215 119.800 -0.152 0.000 1.911 26 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 26 Q C 1.284 177.164 176.000 -0.200 0.000 0.976 26 Q CA 1.288 57.009 55.803 -0.138 0.000 0.845 26 Q CB -0.044 28.657 28.738 -0.063 0.000 0.903 26 Q HN 0.294 nan 8.270 nan 0.000 0.437 27 D N -0.498 119.724 120.400 -0.296 0.000 2.352 27 D HA 0.002 4.643 4.640 0.000 0.000 0.232 27 D C 1.043 177.034 176.300 -0.516 0.000 1.055 27 D CA 0.438 54.192 54.000 -0.410 0.000 0.891 27 D CB 0.251 40.761 40.800 -0.483 0.000 0.897 27 D HN 0.108 nan 8.370 nan 0.000 0.529 28 R N -0.421 119.815 120.500 -0.440 0.000 2.502 28 R HA 0.314 4.654 4.340 0.000 0.000 0.174 28 R C 1.497 177.681 176.300 -0.192 0.000 1.201 28 R CA 0.532 56.438 56.100 -0.323 0.000 1.151 28 R CB 0.117 30.215 30.300 -0.336 0.000 1.202 28 R HN 0.041 nan 8.270 nan 0.000 0.509 29 A N 0.957 123.675 122.820 -0.170 0.000 2.095 29 A HA 0.330 4.650 4.320 0.000 0.000 0.212 29 A C 0.677 178.207 177.584 -0.091 0.000 1.162 29 A CA 0.065 52.039 52.037 -0.106 0.000 0.753 29 A CB 0.190 19.144 19.000 -0.077 0.000 0.840 29 A HN 0.160 nan 8.150 nan 0.000 0.468 30 L N 0.868 122.022 121.223 -0.114 0.000 2.322 30 L HA 0.393 4.733 4.340 0.000 0.000 0.279 30 L C -2.626 174.175 176.870 -0.114 0.000 1.036 30 L CA -2.371 52.408 54.840 -0.103 0.000 0.807 30 L CB 1.661 43.650 42.059 -0.116 0.000 1.226 30 L HN -0.031 nan 8.230 nan 0.000 0.433 31 P HA 0.061 nan 4.420 nan 0.000 0.271 31 P C -1.104 176.115 177.300 -0.135 0.000 1.218 31 P CA -0.339 62.694 63.100 -0.111 0.000 0.780 31 P CB 0.567 32.214 31.700 -0.090 0.000 0.901 32 D N 1.300 121.606 120.400 -0.158 0.000 2.351 32 D HA 0.053 4.694 4.640 0.000 0.000 0.251 32 D C 1.190 177.384 176.300 -0.176 0.000 1.137 32 D CA -0.141 53.745 54.000 -0.189 0.000 0.879 32 D CB 0.274 40.938 40.800 -0.227 0.000 1.181 32 D HN 0.279 nan 8.370 nan 0.000 0.448 33 I N 3.374 123.841 120.570 -0.172 0.000 2.700 33 I HA -0.183 3.987 4.170 0.000 0.000 0.261 33 I C 1.562 177.597 176.117 -0.137 0.000 1.219 33 I CA 0.938 62.155 61.300 -0.139 0.000 1.463 33 I CB 0.050 37.978 38.000 -0.120 0.000 1.092 33 I HN 0.460 nan 8.210 nan 0.000 0.452 34 R N 0.617 120.992 120.500 -0.208 0.000 2.048 34 R HA -0.061 4.279 4.340 0.000 0.000 0.221 34 R C 1.632 177.832 176.300 -0.168 0.000 1.174 34 R CA 1.565 57.518 56.100 -0.245 0.000 0.971 34 R CB -0.308 29.613 30.300 -0.631 0.000 0.863 34 R HN 0.438 nan 8.270 nan 0.000 0.439 35 D N -1.037 119.215 120.400 -0.247 0.000 2.360 35 D HA 0.080 4.720 4.640 0.000 0.000 0.210 35 D C 0.950 177.138 176.300 -0.186 0.000 1.047 35 D CA 0.614 54.499 54.000 -0.192 0.000 0.854 35 D CB 0.369 41.048 40.800 -0.201 0.000 0.936 35 D HN 0.340 nan 8.370 nan 0.000 0.514 36 G N 0.411 109.110 108.800 -0.169 0.000 2.179 36 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 36 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 36 G C -0.074 174.748 174.900 -0.130 0.000 1.010 36 G CA 0.523 45.539 45.100 -0.140 0.000 0.736 36 G HN 0.420 nan 8.290 nan 0.000 0.513 37 L N -0.540 120.595 121.223 -0.147 0.000 2.344 37 L HA 0.553 4.893 4.340 0.000 0.000 0.272 37 L C 0.713 177.503 176.870 -0.133 0.000 1.035 37 L CA -0.970 53.789 54.840 -0.136 0.000 0.807 37 L CB 1.373 43.342 42.059 -0.149 0.000 1.237 37 L HN 0.049 nan 8.230 nan 0.000 0.442 38 K N 2.153 122.481 120.400 -0.121 0.000 2.098 38 K HA 0.324 4.644 4.320 0.000 0.000 0.258 38 K C -1.886 174.638 176.600 -0.127 0.000 0.973 38 K CA -1.699 54.515 56.287 -0.122 0.000 0.898 38 K CB 1.238 33.672 32.500 -0.109 0.000 1.057 38 K HN 0.186 nan 8.250 nan 0.000 0.447 39 P HA -0.211 nan 4.420 nan 0.000 0.216 39 P C 1.260 178.484 177.300 -0.127 0.000 1.150 39 P CA 0.950 63.995 63.100 -0.092 0.000 0.843 39 P CB 0.102 31.781 31.700 -0.035 0.000 0.787 40 V N -0.386 119.409 119.914 -0.198 0.000 2.261 40 V HA -0.299 3.821 4.120 0.000 0.000 0.246 40 V C 2.483 178.426 176.094 -0.251 0.000 1.047 40 V CA 1.902 63.947 62.300 -0.424 0.000 1.015 40 V CB -1.641 29.952 31.823 -0.383 0.000 0.642 40 V HN 0.137 nan 8.190 nan 0.000 0.446 41 Q N -0.081 119.617 119.800 -0.171 0.000 2.077 41 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 41 Q C 2.533 178.459 176.000 -0.124 0.000 0.989 41 Q CA 2.168 57.892 55.803 -0.130 0.000 0.853 41 Q CB -0.361 28.309 28.738 -0.113 0.000 0.907 41 Q HN 0.546 nan 8.270 nan 0.000 0.418 42 R N 0.752 121.172 120.500 -0.134 0.000 2.096 42 R HA -0.110 4.230 4.340 0.000 0.000 0.235 42 R C 2.134 178.359 176.300 -0.126 0.000 1.127 42 R CA 1.214 57.233 56.100 -0.135 0.000 0.968 42 R CB 0.068 30.269 30.300 -0.165 0.000 0.861 42 R HN 0.146 nan 8.270 nan 0.000 0.440 43 R N 0.037 120.456 120.500 -0.134 0.000 2.075 43 R HA -0.055 4.285 4.340 0.000 0.000 0.232 43 R C 2.332 178.583 176.300 -0.081 0.000 1.126 43 R CA 1.512 57.538 56.100 -0.124 0.000 0.963 43 R CB -0.287 29.993 30.300 -0.033 0.000 0.858 43 R HN 0.252 nan 8.270 nan 0.000 0.435 44 I N 0.921 121.444 120.570 -0.077 0.000 2.099 44 I HA -0.342 3.828 4.170 0.000 0.000 0.239 44 I C 2.280 178.368 176.117 -0.047 0.000 1.066 44 I CA 1.458 62.731 61.300 -0.045 0.000 1.324 44 I CB -0.346 37.620 38.000 -0.056 0.000 1.037 44 I HN 0.153 nan 8.210 nan 0.000 0.401 45 L N -0.526 120.663 121.223 -0.055 0.000 2.012 45 L HA -0.292 4.048 4.340 0.000 0.000 0.210 45 L C 2.739 179.579 176.870 -0.051 0.000 1.073 45 L CA 2.024 56.835 54.840 -0.048 0.000 0.748 45 L CB -1.019 41.011 42.059 -0.049 0.000 0.891 45 L HN 0.333 nan 8.230 nan 0.000 0.431 46 Y N 0.104 120.290 120.300 -0.190 0.000 2.200 46 Y HA -0.273 4.277 4.550 0.000 0.000 0.290 46 Y C 3.013 178.784 175.900 -0.214 0.000 1.137 46 Y CA 1.859 59.822 58.100 -0.229 0.000 1.163 46 Y CB -0.016 38.231 38.460 -0.356 0.000 0.988 46 Y HN 0.108 nan 8.280 nan 0.000 0.518 47 S N 0.050 115.591 115.700 -0.264 0.000 2.335 47 S HA -0.211 4.259 4.470 0.000 0.000 0.217 47 S C 2.060 176.573 174.600 -0.145 0.000 1.032 47 S CA 1.594 59.671 58.200 -0.205 0.000 0.985 47 S CB -0.421 62.811 63.200 0.053 0.000 0.896 47 S HN 0.591 nan 8.310 nan 0.000 0.445 48 M N 1.299 120.849 119.600 -0.082 0.000 2.082 48 M HA -0.179 4.301 4.480 0.000 0.000 0.258 48 M C 2.236 178.478 176.300 -0.098 0.000 1.069 48 M CA 2.118 57.383 55.300 -0.059 0.000 1.102 48 M CB -0.791 31.787 32.600 -0.037 0.000 1.336 48 M HN 0.447 nan 8.290 nan 0.000 0.404 49 N N 0.803 119.419 118.700 -0.139 0.000 2.058 49 N HA -0.198 4.542 4.740 0.000 0.000 0.191 49 N C 1.567 176.963 175.510 -0.190 0.000 1.037 49 N CA 1.686 54.649 53.050 -0.145 0.000 0.848 49 N CB -0.216 38.187 38.487 -0.139 0.000 1.021 49 N HN 0.229 nan 8.380 nan 0.000 0.422 50 K N 0.079 120.277 120.400 -0.337 0.000 2.074 50 K HA -0.157 4.163 4.320 0.000 0.000 0.209 50 K C 0.080 176.593 176.600 -0.145 0.000 1.048 50 K CA 1.629 57.733 56.287 -0.305 0.000 0.926 50 K CB -0.286 31.915 32.500 -0.498 0.000 0.713 50 K HN 0.178 nan 8.250 nan 0.000 0.444 51 D N 1.564 121.898 120.400 -0.110 0.000 2.490 51 D HA 0.022 4.663 4.640 0.000 0.000 0.255 51 D C -0.460 175.813 176.300 -0.046 0.000 1.248 51 D CA 0.301 54.273 54.000 -0.047 0.000 0.887 51 D CB -0.342 40.449 40.800 -0.015 0.000 0.978 51 D HN 0.067 nan 8.370 nan 0.000 0.491 52 S N 0.887 116.551 115.700 -0.059 0.000 3.232 52 S HA -0.258 4.212 4.470 0.000 0.000 0.301 52 S C 0.746 175.311 174.600 -0.058 0.000 0.795 52 S CA 0.179 58.344 58.200 -0.058 0.000 1.314 52 S CB -0.921 62.248 63.200 -0.050 0.000 0.834 52 S HN 0.346 nan 8.310 nan 0.000 0.436 53 N N 2.060 120.725 118.700 -0.058 0.000 2.994 53 N HA 0.107 4.848 4.740 0.000 0.000 0.306 53 N C 0.058 175.526 175.510 -0.071 0.000 1.348 53 N CA -0.054 52.959 53.050 -0.061 0.000 1.109 53 N CB 0.174 38.634 38.487 -0.044 0.000 1.415 53 N HN 0.530 nan 8.380 nan 0.000 0.529 54 T N -0.871 113.639 114.554 -0.074 0.000 2.788 54 T HA 0.083 4.433 4.350 0.000 0.000 0.287 54 T C 1.596 176.241 174.700 -0.092 0.000 1.007 54 T CA -0.626 61.452 62.100 -0.038 0.000 1.005 54 T CB 0.328 69.172 68.868 -0.041 0.000 1.012 54 T HN 0.287 nan 8.240 nan 0.000 0.530 55 F N 0.787 120.680 119.950 -0.094 0.000 2.365 55 F HA -0.019 4.508 4.527 0.000 0.000 0.300 55 F C 1.621 177.373 175.800 -0.081 0.000 1.090 55 F CA 0.961 58.891 58.000 -0.117 0.000 1.408 55 F CB -0.737 38.236 39.000 -0.044 0.000 1.060 55 F HN 0.585 nan 8.300 nan 0.000 0.534 56 D N 0.362 119.925 120.400 -1.395 0.000 2.340 56 D HA -0.002 4.638 4.640 0.000 0.000 0.220 56 D C 0.209 176.235 176.300 -0.456 0.000 1.039 56 D CA 0.163 53.464 54.000 -1.165 0.000 0.866 56 D CB -0.010 40.075 40.800 -1.192 0.000 0.913 56 D HN 0.409 nan 8.370 nan 0.000 0.523 57 K N 0.066 120.273 120.400 -0.322 0.000 2.316 57 K HA 0.362 4.683 4.320 0.000 0.000 0.234 57 K C -0.197 176.344 176.600 -0.098 0.000 1.054 57 K CA -0.876 55.312 56.287 -0.165 0.000 0.879 57 K CB 1.613 34.033 32.500 -0.133 0.000 1.252 57 K HN -0.171 nan 8.250 nan 0.000 0.471 58 S N 0.240 115.926 115.700 -0.024 0.000 2.563 58 S HA 0.035 4.505 4.470 0.000 0.000 0.284 58 S C -0.510 174.133 174.600 0.070 0.000 1.331 58 S CA -0.245 57.993 58.200 0.064 0.000 1.047 58 S CB -0.000 63.239 63.200 0.066 0.000 0.859 58 S HN 0.278 nan 8.310 nan 0.000 0.514 59 Y N 2.495 122.766 120.300 -0.048 0.000 2.457 59 Y HA 0.327 4.877 4.550 0.000 0.000 0.341 59 Y C 1.143 177.041 175.900 -0.004 0.000 1.240 59 Y CA 0.280 58.349 58.100 -0.053 0.000 1.437 59 Y CB 0.517 38.904 38.460 -0.121 0.000 1.328 59 Y HN 0.548 nan 8.280 nan 0.000 0.588 60 R N 1.496 122.082 120.500 0.142 0.000 2.514 60 R HA 0.219 4.559 4.340 0.000 0.000 0.296 60 R C -0.898 175.472 176.300 0.118 0.000 1.012 60 R CA -1.364 54.800 56.100 0.107 0.000 0.897 60 R CB 1.300 31.635 30.300 0.058 0.000 1.184 60 R HN 0.442 nan 8.270 nan 0.000 0.440 61 K N 1.947 122.414 120.400 0.113 0.000 3.538 61 K HA -0.226 4.094 4.320 0.000 0.000 0.251 61 K C 0.321 176.982 176.600 0.101 0.000 1.061 61 K CA 0.645 56.992 56.287 0.098 0.000 1.095 61 K CB -0.445 32.093 32.500 0.062 0.000 1.448 61 K HN 0.661 nan 8.250 nan 0.000 0.483 62 S N 2.802 118.587 115.700 0.142 0.000 2.408 62 S HA -0.370 4.100 4.470 0.000 0.000 0.241 62 S C 1.869 176.536 174.600 0.112 0.000 1.080 62 S CA 1.694 59.999 58.200 0.175 0.000 1.109 62 S CB -0.484 62.903 63.200 0.311 0.000 0.966 62 S HN 0.809 nan 8.310 nan 0.000 0.449 63 A N 1.416 124.258 122.820 0.037 0.000 1.948 63 A HA -0.257 4.063 4.320 0.000 0.000 0.220 63 A C 2.022 179.631 177.584 0.042 0.000 1.177 63 A CA 2.260 54.300 52.037 0.005 0.000 0.636 63 A CB -0.653 18.326 19.000 -0.035 0.000 0.815 63 A HN 0.607 nan 8.150 nan 0.000 0.449 64 K N -0.193 120.237 120.400 0.050 0.000 2.026 64 K HA -0.134 4.186 4.320 0.000 0.000 0.208 64 K C 2.155 178.800 176.600 0.075 0.000 1.048 64 K CA 1.822 58.143 56.287 0.056 0.000 0.929 64 K CB -0.335 32.195 32.500 0.050 0.000 0.713 64 K HN 0.359 nan 8.250 nan 0.000 0.439 65 S N 0.386 116.138 115.700 0.087 0.000 2.365 65 S HA -0.161 4.309 4.470 0.000 0.000 0.225 65 S C 1.966 176.640 174.600 0.123 0.000 1.039 65 S CA 1.661 59.920 58.200 0.098 0.000 1.033 65 S CB -0.338 62.925 63.200 0.104 0.000 0.887 65 S HN 0.204 nan 8.310 nan 0.000 0.447 66 V N 1.412 121.407 119.914 0.135 0.000 2.323 66 V HA -0.076 4.044 4.120 0.000 0.000 0.244 66 V C 2.663 178.844 176.094 0.144 0.000 1.041 66 V CA 1.779 64.172 62.300 0.155 0.000 1.025 66 V CB -1.547 30.376 31.823 0.166 0.000 0.656 66 V HN 0.585 nan 8.190 nan 0.000 0.451 67 G N 0.088 108.954 108.800 0.109 0.000 2.469 67 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 67 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 67 G C 1.393 176.365 174.900 0.121 0.000 1.150 67 G CA 1.416 46.575 45.100 0.098 0.000 0.763 67 G HN 0.625 nan 8.290 nan 0.000 0.561 68 N N -0.041 118.733 118.700 0.123 0.000 2.142 68 N HA 0.002 4.743 4.740 0.000 0.000 0.186 68 N C 2.198 177.836 175.510 0.213 0.000 1.023 68 N CA 0.660 53.794 53.050 0.140 0.000 0.852 68 N CB -0.111 38.451 38.487 0.125 0.000 0.998 68 N HN 0.280 nan 8.380 nan 0.000 0.424 69 I N 0.925 121.642 120.570 0.246 0.000 2.226 69 I HA -0.277 3.893 4.170 0.000 0.000 0.245 69 I C 2.511 178.853 176.117 0.376 0.000 1.100 69 I CA 1.104 62.611 61.300 0.345 0.000 1.374 69 I CB -0.189 37.964 38.000 0.255 0.000 1.057 69 I HN 0.285 nan 8.210 nan 0.000 0.413 70 M N 0.585 120.362 119.600 0.295 0.000 2.132 70 M HA -0.080 4.400 4.480 0.000 0.000 0.263 70 M C 2.023 178.495 176.300 0.288 0.000 1.065 70 M CA 2.181 57.657 55.300 0.293 0.000 1.122 70 M CB -0.311 32.413 32.600 0.206 0.000 1.365 70 M HN 0.156 nan 8.290 nan 0.000 0.411 71 G N -0.199 108.734 108.800 0.223 0.000 2.453 71 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 71 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 71 G C 1.183 176.216 174.900 0.222 0.000 1.147 71 G CA 0.517 45.737 45.100 0.201 0.000 0.802 71 G HN 0.421 nan 8.290 nan 0.000 0.535 72 N N -0.297 118.439 118.700 0.059 0.000 2.349 72 N HA 0.134 4.874 4.740 0.000 0.000 0.180 72 N C 1.485 176.508 175.510 -0.811 0.000 1.024 72 N CA 0.693 53.502 53.050 -0.402 0.000 0.869 72 N CB -0.093 38.055 38.487 -0.565 0.000 1.022 72 N HN 0.373 nan 8.380 nan 0.000 0.433 73 F N -1.117 118.909 119.950 0.127 0.000 2.537 73 F HA 0.242 4.769 4.527 0.000 0.000 0.277 73 F C 0.553 176.626 175.800 0.455 0.000 1.013 73 F CA -0.215 57.846 58.000 0.102 0.000 1.332 73 F CB 0.048 39.138 39.000 0.151 0.000 1.108 73 F HN -0.067 nan 8.300 nan 0.000 0.679 74 H N 2.802 122.229 119.070 0.595 0.000 2.623 74 H HA 0.332 4.888 4.556 0.000 0.000 0.299 74 H C -2.350 173.249 175.328 0.451 0.000 1.052 74 H CA -3.231 53.132 56.048 0.526 0.000 1.231 74 H CB 1.180 31.169 29.762 0.377 0.000 1.389 74 H HN -0.206 nan 8.280 nan 0.000 0.469 75 P HA 0.035 nan 4.420 nan 0.000 0.271 75 P C -0.494 176.487 177.300 -0.531 0.000 1.535 75 P CA 0.618 63.493 63.100 -0.375 0.000 0.820 75 P CB -0.077 31.281 31.700 -0.570 0.000 1.606 76 H N -1.574 117.400 119.070 -0.159 0.000 3.196 76 H HA 0.452 5.008 4.556 0.000 0.000 0.303 76 H C 0.704 176.061 175.328 0.047 0.000 1.605 76 H CA -1.092 54.907 56.048 -0.082 0.000 1.351 76 H CB 0.541 30.218 29.762 -0.142 0.000 1.860 76 H HN -0.088 nan 8.280 nan 0.000 0.697 77 G N 0.486 109.426 108.800 0.234 0.000 2.380 77 G HA2 -0.058 3.903 3.960 0.000 0.000 0.242 77 G HA3 -0.058 3.903 3.960 0.000 0.000 0.242 77 G C 0.576 175.595 174.900 0.199 0.000 1.298 77 G CA 0.064 45.267 45.100 0.172 0.000 0.878 77 G HN 0.651 nan 8.290 nan 0.000 0.542 78 D N 1.124 121.619 120.400 0.158 0.000 2.144 78 D HA -0.223 4.417 4.640 0.000 0.000 0.199 78 D C 2.364 178.779 176.300 0.192 0.000 0.984 78 D CA 1.661 55.762 54.000 0.168 0.000 0.834 78 D CB -0.598 40.269 40.800 0.112 0.000 0.955 78 D HN 0.411 nan 8.370 nan 0.000 0.465 79 S N 0.423 116.221 115.700 0.164 0.000 2.370 79 S HA -0.214 4.257 4.470 0.000 0.000 0.226 79 S C 2.121 176.835 174.600 0.190 0.000 1.033 79 S CA 1.436 59.745 58.200 0.182 0.000 1.011 79 S CB -0.840 62.442 63.200 0.136 0.000 0.852 79 S HN 0.326 nan 8.310 nan 0.000 0.457 80 S N 2.612 118.415 115.700 0.171 0.000 2.355 80 S HA 0.057 4.527 4.470 0.000 0.000 0.222 80 S C 1.899 176.583 174.600 0.141 0.000 1.031 80 S CA 1.375 59.664 58.200 0.149 0.000 0.993 80 S CB -0.653 62.645 63.200 0.164 0.000 0.859 80 S HN 0.505 nan 8.310 nan 0.000 0.453 81 I N 0.241 120.926 120.570 0.193 0.000 2.127 81 I HA -0.228 3.942 4.170 0.000 0.000 0.241 81 I C 2.415 178.613 176.117 0.135 0.000 1.075 81 I CA 1.717 63.104 61.300 0.146 0.000 1.334 81 I CB -0.484 37.645 38.000 0.214 0.000 1.040 81 I HN 0.225 nan 8.210 nan 0.000 0.405 82 Y N 2.122 122.466 120.300 0.072 0.000 2.145 82 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 82 Y C 2.243 178.173 175.900 0.051 0.000 1.145 82 Y CA 1.837 59.975 58.100 0.064 0.000 1.148 82 Y CB -0.415 38.091 38.460 0.076 0.000 0.981 82 Y HN 0.199 nan 8.280 nan 0.000 0.507 83 D N 0.068 120.475 120.400 0.012 0.000 2.104 83 D HA -0.214 4.426 4.640 0.000 0.000 0.194 83 D C 2.317 178.534 176.300 -0.138 0.000 0.994 83 D CA 1.688 55.637 54.000 -0.086 0.000 0.830 83 D CB -0.792 40.028 40.800 0.033 0.000 0.959 83 D HN 0.462 nan 8.370 nan 0.000 0.452 84 A N 0.717 123.489 122.820 -0.079 0.000 1.940 84 A HA -0.200 4.120 4.320 0.000 0.000 0.219 84 A C 2.206 179.714 177.584 -0.127 0.000 1.176 84 A CA 1.759 53.742 52.037 -0.091 0.000 0.631 84 A CB -0.656 18.301 19.000 -0.070 0.000 0.814 84 A HN 0.242 nan 8.150 nan 0.000 0.446 85 M N -0.319 119.193 119.600 -0.146 0.000 2.065 85 M HA -0.163 4.318 4.480 0.000 0.000 0.259 85 M C 1.978 178.149 176.300 -0.215 0.000 1.069 85 M CA 2.246 57.452 55.300 -0.157 0.000 1.110 85 M CB -0.301 32.222 32.600 -0.129 0.000 1.328 85 M HN 0.212 nan 8.290 nan 0.000 0.405 86 V N 0.369 120.067 119.914 -0.360 0.000 2.324 86 V HA -0.330 3.790 4.120 0.000 0.000 0.250 86 V C 2.413 178.384 176.094 -0.205 0.000 1.060 86 V CA 2.417 64.532 62.300 -0.307 0.000 1.042 86 V CB -1.064 30.538 31.823 -0.369 0.000 0.650 86 V HN 0.545 nan 8.190 nan 0.000 0.450 87 R N -0.222 120.161 120.500 -0.195 0.000 2.083 87 R HA -0.162 4.178 4.340 0.000 0.000 0.237 87 R C 2.335 178.508 176.300 -0.211 0.000 1.137 87 R CA 1.922 57.900 56.100 -0.204 0.000 0.951 87 R CB -0.284 29.925 30.300 -0.152 0.000 0.851 87 R HN 0.452 nan 8.270 nan 0.000 0.434 88 M N 0.279 119.786 119.600 -0.155 0.000 2.346 88 M HA -0.120 4.360 4.480 0.000 0.000 0.263 88 M C 1.926 178.157 176.300 -0.115 0.000 1.064 88 M CA 1.683 56.911 55.300 -0.121 0.000 1.083 88 M CB -0.141 32.404 32.600 -0.092 0.000 1.399 88 M HN 0.196 nan 8.290 nan 0.000 0.435 89 S N -0.545 115.080 115.700 -0.124 0.000 2.631 89 S HA 0.045 4.515 4.470 0.000 0.000 0.217 89 S C 0.536 175.057 174.600 -0.132 0.000 0.958 89 S CA -0.254 57.898 58.200 -0.080 0.000 0.920 89 S CB -0.090 63.094 63.200 -0.027 0.000 0.776 89 S HN 0.486 nan 8.310 nan 0.000 0.517 90 Q N 2.256 121.875 119.800 -0.302 0.000 2.563 90 Q HA 0.299 4.639 4.340 0.000 0.000 0.232 90 Q C 0.980 176.674 176.000 -0.511 0.000 1.106 90 Q CA -0.384 55.020 55.803 -0.664 0.000 0.913 90 Q CB 0.739 28.706 28.738 -1.286 0.000 1.175 90 Q HN 0.800 nan 8.270 nan 0.000 0.540 91 N N 1.267 119.896 118.700 -0.119 0.000 2.182 91 N HA -0.286 4.454 4.740 0.000 0.000 0.192 91 N C 1.423 177.013 175.510 0.134 0.000 1.007 91 N CA 1.827 54.912 53.050 0.058 0.000 0.873 91 N CB -0.219 38.374 38.487 0.176 0.000 0.998 91 N HN 0.738 nan 8.380 nan 0.000 0.436 92 W N 0.624 121.954 121.300 0.051 0.000 2.409 92 W HA 0.189 4.849 4.660 0.000 0.000 0.299 92 W C 2.690 179.278 176.519 0.114 0.000 1.203 92 W CA 1.280 58.664 57.345 0.066 0.000 1.298 92 W CB -0.381 29.095 29.460 0.027 0.000 1.127 92 W HN 0.091 nan 8.180 nan 0.000 0.528 93 K N 1.235 121.333 120.400 -0.504 0.000 2.007 93 K HA 0.018 4.338 4.320 0.000 0.000 0.206 93 K C 0.655 177.281 176.600 0.044 0.000 1.047 93 K CA 1.388 57.536 56.287 -0.231 0.000 0.937 93 K CB -1.571 30.663 32.500 -0.443 0.000 0.718 93 K HN 0.529 nan 8.250 nan 0.000 0.438 94 N N -1.195 117.452 118.700 -0.089 0.000 2.524 94 N HA 0.459 5.200 4.740 0.000 0.000 0.283 94 N C 1.212 176.713 175.510 -0.015 0.000 1.142 94 N CA 0.300 53.330 53.050 -0.033 0.000 0.984 94 N CB 1.636 40.080 38.487 -0.073 0.000 1.155 94 N HN 0.384 nan 8.380 nan 0.000 0.467 95 R N 1.010 121.492 120.500 -0.030 0.000 2.127 95 R HA 0.146 4.486 4.340 0.000 0.000 0.217 95 R C 0.285 176.555 176.300 -0.051 0.000 1.074 95 R CA 1.090 57.166 56.100 -0.040 0.000 0.991 95 R CB -0.654 29.597 30.300 -0.082 0.000 0.895 95 R HN 0.714 nan 8.270 nan 0.000 0.450 96 E N 0.109 120.270 120.200 -0.065 0.000 2.795 96 E HA 0.348 4.698 4.350 0.000 0.000 0.226 96 E C -0.964 175.606 176.600 -0.050 0.000 1.088 96 E CA -0.485 55.867 56.400 -0.080 0.000 0.812 96 E CB 0.818 30.410 29.700 -0.179 0.000 1.328 96 E HN 0.428 nan 8.360 nan 0.000 0.410 97 I N 3.151 123.698 120.570 -0.039 0.000 2.996 97 I HA -0.220 3.950 4.170 0.000 0.000 0.311 97 I C 0.213 176.315 176.117 -0.024 0.000 1.219 97 I CA 1.077 62.353 61.300 -0.038 0.000 1.452 97 I CB 0.595 38.581 38.000 -0.023 0.000 1.319 97 I HN 0.695 nan 8.210 nan 0.000 0.564 98 L N 7.650 128.857 121.223 -0.027 0.000 2.906 98 L HA 0.303 4.643 4.340 0.000 0.000 0.255 98 L C -0.711 176.148 176.870 -0.019 0.000 1.166 98 L CA -0.101 54.731 54.840 -0.013 0.000 0.977 98 L CB 0.413 42.464 42.059 -0.013 0.000 1.313 98 L HN 0.313 nan 8.230 nan 0.000 0.549 99 V N -0.244 119.657 119.914 -0.023 0.000 2.733 99 V HA 0.271 4.392 4.120 0.000 0.000 0.306 99 V C -0.682 175.414 176.094 0.004 0.000 1.084 99 V CA -0.739 61.549 62.300 -0.020 0.000 0.905 99 V CB 2.729 34.532 31.823 -0.033 0.000 1.010 99 V HN 0.098 nan 8.190 nan 0.000 0.424 100 E N 4.407 124.609 120.200 0.003 0.000 2.134 100 E HA 0.593 4.943 4.350 0.000 0.000 0.278 100 E C -0.795 175.898 176.600 0.155 0.000 0.959 100 E CA -0.450 55.994 56.400 0.074 0.000 0.783 100 E CB 2.402 32.118 29.700 0.027 0.000 1.095 100 E HN 0.568 nan 8.360 nan 0.000 0.399 101 M N 2.771 122.513 119.600 0.236 0.000 2.393 101 M HA 0.272 4.753 4.480 0.000 0.000 0.316 101 M C -1.311 175.211 176.300 0.371 0.000 1.087 101 M CA -0.465 55.005 55.300 0.282 0.000 0.937 101 M CB 1.641 34.348 32.600 0.178 0.000 1.668 101 M HN 0.569 nan 8.290 nan 0.000 0.438 102 H N 2.938 122.138 119.070 0.218 0.000 2.488 102 H HA 0.663 5.219 4.556 0.000 0.000 0.322 102 H C 0.199 175.580 175.328 0.088 0.000 1.078 102 H CA 0.190 56.274 56.048 0.060 0.000 1.260 102 H CB 1.225 30.910 29.762 -0.129 0.000 1.425 102 H HN 1.000 nan 8.280 nan 0.000 0.471 103 G N 2.980 111.854 108.800 0.124 0.000 2.409 103 G HA2 -0.263 3.697 3.960 0.000 0.000 0.421 103 G HA3 -0.263 3.697 3.960 0.000 0.000 0.421 103 G C -0.851 174.110 174.900 0.102 0.000 1.259 103 G CA -0.973 44.184 45.100 0.094 0.000 1.011 103 G HN 0.614 nan 8.290 nan 0.000 0.497 104 N N 1.803 120.553 118.700 0.082 0.000 2.402 104 N HA 0.154 4.894 4.740 0.000 0.000 0.259 104 N C 0.940 176.530 175.510 0.133 0.000 1.167 104 N CA 0.259 53.356 53.050 0.078 0.000 0.949 104 N CB -0.200 38.300 38.487 0.023 0.000 1.212 104 N HN 0.653 nan 8.380 nan 0.000 0.493 105 N N 2.967 121.762 118.700 0.159 0.000 2.380 105 N HA 0.209 4.949 4.740 0.000 0.000 0.255 105 N C 0.668 176.323 175.510 0.241 0.000 1.158 105 N CA -0.041 53.115 53.050 0.177 0.000 0.878 105 N CB -0.115 38.469 38.487 0.162 0.000 1.138 105 N HN 0.570 nan 8.380 nan 0.000 0.509 106 G N 0.198 109.120 108.800 0.203 0.000 2.698 106 G HA2 -0.022 3.938 3.960 0.000 0.000 0.225 106 G HA3 -0.022 3.938 3.960 0.000 0.000 0.225 106 G C -0.662 174.328 174.900 0.150 0.000 1.345 106 G CA -0.169 45.062 45.100 0.218 0.000 0.871 106 G HN 1.202 nan 8.290 nan 0.000 0.540 107 S N -2.335 113.330 115.700 -0.057 0.000 2.703 107 S HA 0.653 5.124 4.470 0.000 0.000 0.273 107 S C 1.125 175.234 174.600 -0.817 0.000 1.178 107 S CA 0.264 58.107 58.200 -0.594 0.000 0.838 107 S CB 0.924 63.928 63.200 -0.327 0.000 1.178 107 S HN 0.985 nan 8.310 nan 0.000 0.494 108 M N 0.845 119.857 119.600 -0.980 0.000 2.200 108 M HA 0.049 4.529 4.480 0.000 0.000 0.265 108 M C 0.397 176.512 176.300 -0.308 0.000 1.066 108 M CA 1.175 56.055 55.300 -0.700 0.000 1.127 108 M CB -0.651 31.588 32.600 -0.601 0.000 1.379 108 M HN 0.619 nan 8.290 nan 0.000 0.420 109 D N 0.603 120.853 120.400 -0.248 0.000 2.379 109 D HA 0.025 4.665 4.640 0.000 0.000 0.243 109 D C 1.340 177.586 176.300 -0.091 0.000 1.088 109 D CA 0.913 54.830 54.000 -0.138 0.000 0.925 109 D CB -0.419 40.312 40.800 -0.114 0.000 0.888 109 D HN 0.593 nan 8.370 nan 0.000 0.529 110 G N 1.427 110.173 108.800 -0.089 0.000 2.162 110 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 110 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 110 G C -0.055 174.851 174.900 0.010 0.000 0.976 110 G CA 0.364 45.454 45.100 -0.016 0.000 0.655 110 G HN 0.462 nan 8.290 nan 0.000 0.533 111 D N 0.492 120.886 120.400 -0.008 0.000 2.368 111 D HA 0.483 5.123 4.640 0.000 0.000 0.240 111 D C -2.358 173.971 176.300 0.047 0.000 1.169 111 D CA -1.568 52.439 54.000 0.010 0.000 0.906 111 D CB 0.153 40.947 40.800 -0.010 0.000 1.187 111 D HN 0.188 nan 8.370 nan 0.000 0.435 112 P HA 0.238 nan 4.420 nan 0.000 0.275 112 P C -2.414 174.936 177.300 0.085 0.000 1.276 112 P CA -1.081 62.061 63.100 0.070 0.000 0.782 112 P CB 0.123 31.856 31.700 0.055 0.000 0.851 113 P HA 0.034 nan 4.420 nan 0.000 0.266 113 P C -0.016 177.385 177.300 0.167 0.000 1.193 113 P CA 0.169 63.359 63.100 0.150 0.000 0.770 113 P CB 0.413 32.211 31.700 0.164 0.000 0.836 114 A N 2.561 125.475 122.820 0.156 0.000 2.406 114 A HA 0.488 4.808 4.320 0.000 0.000 0.243 114 A C 0.604 178.359 177.584 0.285 0.000 1.082 114 A CA 0.083 52.200 52.037 0.133 0.000 0.786 114 A CB -0.348 18.676 19.000 0.040 0.000 1.029 114 A HN 0.633 nan 8.150 nan 0.000 0.495 115 A N 1.477 124.482 122.820 0.309 0.000 2.448 115 A HA 0.370 4.690 4.320 0.000 0.000 0.239 115 A C 1.389 178.934 177.584 -0.066 0.000 1.080 115 A CA 0.386 52.515 52.037 0.154 0.000 0.779 115 A CB -0.282 18.831 19.000 0.190 0.000 1.026 115 A HN 1.513 nan 8.150 nan 0.000 0.499 116 M N 1.070 120.272 119.600 -0.664 0.000 2.446 116 M HA -0.120 4.360 4.480 0.000 0.000 0.263 116 M C 1.576 177.743 176.300 -0.221 0.000 1.066 116 M CA 2.133 56.981 55.300 -0.753 0.000 1.087 116 M CB -0.437 31.553 32.600 -1.016 0.000 1.406 116 M HN 0.793 nan 8.290 nan 0.000 0.459 117 R N -0.591 119.795 120.500 -0.190 0.000 2.299 117 R HA -0.016 4.324 4.340 0.000 0.000 0.197 117 R C 0.398 176.546 176.300 -0.252 0.000 0.971 117 R CA 0.781 56.749 56.100 -0.221 0.000 1.030 117 R CB -0.353 29.756 30.300 -0.317 0.000 0.932 117 R HN 0.463 nan 8.270 nan 0.000 0.477 118 Y N 1.126 121.426 120.300 0.001 0.000 2.558 118 Y HA 0.128 4.678 4.550 0.000 0.000 0.273 118 Y C 1.411 177.356 175.900 0.076 0.000 1.100 118 Y CA 0.640 58.763 58.100 0.038 0.000 1.276 118 Y CB 0.365 38.852 38.460 0.044 0.000 1.196 118 Y HN 0.097 nan 8.280 nan 0.000 0.527 119 T N -0.705 114.010 114.554 0.268 0.000 2.788 119 T HA 0.460 4.811 4.350 0.000 0.000 0.280 119 T C -0.260 174.580 174.700 0.233 0.000 0.984 119 T CA -0.684 61.577 62.100 0.268 0.000 0.972 119 T CB 1.649 70.725 68.868 0.345 0.000 1.039 119 T HN 0.102 nan 8.240 nan 0.000 0.530 120 E N -0.702 119.657 120.200 0.266 0.000 2.331 120 E HA 0.604 4.954 4.350 0.000 0.000 0.275 120 E C -1.258 175.536 176.600 0.322 0.000 0.895 120 E CA -1.253 55.306 56.400 0.265 0.000 0.753 120 E CB 2.393 32.254 29.700 0.268 0.000 1.216 120 E HN 0.959 nan 8.360 nan 0.000 0.434 121 A N 2.170 125.139 122.820 0.248 0.000 2.587 121 A HA 0.822 5.143 4.320 0.000 0.000 0.293 121 A C -1.034 176.528 177.584 -0.038 0.000 1.087 121 A CA -0.821 51.310 52.037 0.157 0.000 0.692 121 A CB 1.680 20.755 19.000 0.125 0.000 1.291 121 A HN 0.702 nan 8.150 nan 0.000 0.407 122 R N 0.658 121.015 120.500 -0.239 0.000 2.869 122 R HA 0.824 5.164 4.340 0.000 0.000 0.263 122 R C -1.236 174.975 176.300 -0.148 0.000 1.066 122 R CA -0.889 55.060 56.100 -0.252 0.000 0.960 122 R CB 0.738 30.755 30.300 -0.472 0.000 1.221 122 R HN 0.519 nan 8.270 nan 0.000 0.474 123 L N 1.144 122.320 121.223 -0.078 0.000 2.475 123 L HA 0.259 4.599 4.340 0.000 0.000 0.253 123 L C 0.959 177.836 176.870 0.011 0.000 1.198 123 L CA -0.411 54.416 54.840 -0.022 0.000 0.814 123 L CB 1.285 43.347 42.059 0.006 0.000 1.134 123 L HN 0.965 nan 8.230 nan 0.000 0.478 124 S N -0.782 114.933 115.700 0.025 0.000 2.607 124 S HA 0.098 4.568 4.470 0.000 0.000 0.272 124 S C 0.734 175.348 174.600 0.024 0.000 1.166 124 S CA -0.256 57.964 58.200 0.033 0.000 1.021 124 S CB 1.189 64.394 63.200 0.008 0.000 1.113 124 S HN 0.715 nan 8.310 nan 0.000 0.531 125 E N -0.321 119.793 120.200 -0.143 0.000 2.060 125 E HA 0.009 4.359 4.350 0.000 0.000 0.189 125 E C 1.951 178.572 176.600 0.034 0.000 0.974 125 E CA 0.567 56.712 56.400 -0.425 0.000 0.808 125 E CB -0.256 29.015 29.700 -0.715 0.000 0.768 125 E HN 0.691 nan 8.360 nan 0.000 0.453 126 I N 0.671 121.292 120.570 0.085 0.000 2.454 126 I HA -0.213 3.958 4.170 0.000 0.000 0.254 126 I C 2.173 178.341 176.117 0.085 0.000 1.156 126 I CA 1.173 62.396 61.300 -0.129 0.000 1.433 126 I CB -0.059 37.604 38.000 -0.563 0.000 1.082 126 I HN 0.233 nan 8.210 nan 0.000 0.432 127 A N 0.568 123.433 122.820 0.076 0.000 1.940 127 A HA -0.148 4.172 4.320 0.000 0.000 0.219 127 A C 2.372 179.996 177.584 0.067 0.000 1.176 127 A CA 1.631 53.711 52.037 0.072 0.000 0.631 127 A CB -1.592 17.426 19.000 0.031 0.000 0.814 127 A HN 0.515 nan 8.150 nan 0.000 0.446 128 G N -1.508 107.338 108.800 0.078 0.000 2.469 128 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 128 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 128 G C 1.419 176.289 174.900 -0.050 0.000 1.136 128 G CA 1.257 46.367 45.100 0.015 0.000 0.759 128 G HN 0.567 nan 8.290 nan 0.000 0.562 129 Y N 0.630 120.951 120.300 0.036 0.000 2.151 129 Y HA -0.118 4.432 4.550 0.000 0.000 0.284 129 Y C 2.858 178.739 175.900 -0.031 0.000 1.166 129 Y CA 1.233 59.357 58.100 0.040 0.000 1.163 129 Y CB -0.311 38.187 38.460 0.064 0.000 0.974 129 Y HN 0.093 nan 8.280 nan 0.000 0.511 130 L N -0.764 120.475 121.223 0.027 0.000 2.042 130 L HA -0.251 4.089 4.340 0.000 0.000 0.210 130 L C 1.978 178.806 176.870 -0.070 0.000 1.076 130 L CA 1.300 56.068 54.840 -0.121 0.000 0.749 130 L CB -0.701 41.249 42.059 -0.181 0.000 0.893 130 L HN 0.272 nan 8.230 nan 0.000 0.432 131 L N -0.604 120.592 121.223 -0.045 0.000 2.478 131 L HA -0.042 4.298 4.340 0.000 0.000 0.223 131 L C 1.383 178.225 176.870 -0.047 0.000 1.140 131 L CA -0.050 54.770 54.840 -0.034 0.000 0.842 131 L CB -0.436 41.611 42.059 -0.020 0.000 0.953 131 L HN 0.299 nan 8.230 nan 0.000 0.452 132 Q N 1.371 121.129 119.800 -0.070 0.000 2.320 132 Q HA -0.186 4.154 4.340 0.000 0.000 0.311 132 Q C -0.164 175.792 176.000 -0.073 0.000 1.083 132 Q CA 0.676 56.423 55.803 -0.094 0.000 1.001 132 Q CB 0.252 28.921 28.738 -0.115 0.000 1.074 132 Q HN 0.245 nan 8.270 nan 0.000 0.379 133 D N 2.293 122.649 120.400 -0.074 0.000 2.876 133 D HA -0.264 4.377 4.640 0.000 0.000 0.196 133 D C 0.606 176.847 176.300 -0.098 0.000 1.014 133 D CA 1.114 55.064 54.000 -0.083 0.000 1.012 133 D CB -1.356 39.395 40.800 -0.082 0.000 1.080 133 D HN 0.771 nan 8.370 nan 0.000 0.438 134 I N 1.249 121.785 120.570 -0.055 0.000 2.423 134 I HA -0.246 3.924 4.170 0.000 0.000 0.254 134 I C 2.151 178.252 176.117 -0.027 0.000 1.151 134 I CA 1.806 63.105 61.300 -0.002 0.000 1.421 134 I CB 0.158 38.206 38.000 0.080 0.000 1.079 134 I HN 0.088 nan 8.210 nan 0.000 0.431 135 E N 1.260 121.407 120.200 -0.088 0.000 2.511 135 E HA -0.098 4.252 4.350 0.000 0.000 0.196 135 E C 0.867 177.242 176.600 -0.375 0.000 1.066 135 E CA 0.641 56.951 56.400 -0.151 0.000 0.871 135 E CB -0.356 29.293 29.700 -0.086 0.000 0.863 135 E HN 0.437 nan 8.360 nan 0.000 0.520 136 K N 2.000 122.101 120.400 -0.498 0.000 3.174 136 K HA 0.232 4.552 4.320 0.000 0.000 0.207 136 K C 0.082 176.100 176.600 -0.970 0.000 1.190 136 K CA -0.380 55.220 56.287 -1.145 0.000 1.054 136 K CB -0.779 31.383 32.500 -0.564 0.000 1.154 136 K HN 0.138 nan 8.250 nan 0.000 0.495 137 K N 0.919 120.913 120.400 -0.677 0.000 3.540 137 K HA -0.177 4.143 4.320 0.000 0.000 0.274 137 K C 0.627 177.124 176.600 -0.171 0.000 0.890 137 K CA 1.111 57.207 56.287 -0.320 0.000 0.701 137 K CB -1.834 30.533 32.500 -0.221 0.000 1.523 137 K HN 0.795 nan 8.250 nan 0.000 0.450 138 T N -3.616 110.860 114.554 -0.131 0.000 3.054 138 T HA 0.354 4.704 4.350 0.000 0.000 0.255 138 T C 0.381 175.029 174.700 -0.086 0.000 1.035 138 T CA -0.340 61.693 62.100 -0.112 0.000 0.941 138 T CB 0.730 69.517 68.868 -0.135 0.000 1.026 138 T HN 0.069 nan 8.240 nan 0.000 0.533 139 V N 1.504 121.399 119.914 -0.032 0.000 3.108 139 V HA 0.415 4.535 4.120 0.000 0.000 0.287 139 V C -2.843 173.254 176.094 0.005 0.000 1.436 139 V CA -1.957 60.322 62.300 -0.036 0.000 1.001 139 V CB 2.634 34.410 31.823 -0.078 0.000 1.141 139 V HN 0.082 nan 8.190 nan 0.000 0.443 140 P HA 0.396 nan 4.420 nan 0.000 0.271 140 P C -1.271 175.949 177.300 -0.133 0.000 1.226 140 P CA 0.230 63.309 63.100 -0.035 0.000 0.765 140 P CB 0.040 31.712 31.700 -0.045 0.000 0.835 141 F N 1.895 121.757 119.950 -0.146 0.000 2.507 141 F HA 0.680 5.208 4.527 0.000 0.000 0.327 141 F C 0.665 176.342 175.800 -0.205 0.000 1.068 141 F CA -0.259 57.617 58.000 -0.207 0.000 0.965 141 F CB 1.658 40.503 39.000 -0.259 0.000 1.192 141 F HN 0.293 nan 8.300 nan 0.000 0.476 142 A N 1.804 124.595 122.820 -0.048 0.000 2.437 142 A HA 0.716 5.036 4.320 0.000 0.000 0.292 142 A C -1.968 175.568 177.584 -0.081 0.000 1.173 142 A CA -0.695 51.314 52.037 -0.046 0.000 0.785 142 A CB 0.621 19.633 19.000 0.020 0.000 1.351 142 A HN 0.781 nan 8.150 nan 0.000 0.431 143 W N 0.912 122.256 121.300 0.073 0.000 2.381 143 W HA 0.422 5.082 4.660 0.000 0.000 0.329 143 W C 0.896 177.426 176.519 0.019 0.000 1.157 143 W CA 0.001 57.377 57.345 0.051 0.000 1.240 143 W CB 0.942 30.420 29.460 0.031 0.000 1.199 143 W HN 0.919 nan 8.180 nan 0.000 0.579 144 N N 0.840 119.681 118.700 0.235 0.000 2.326 144 N HA 0.054 4.794 4.740 0.000 0.000 0.239 144 N C 0.887 176.351 175.510 -0.078 0.000 1.301 144 N CA -0.480 52.523 53.050 -0.078 0.000 0.909 144 N CB 0.465 38.711 38.487 -0.402 0.000 1.156 144 N HN 0.466 nan 8.380 nan 0.000 0.462 145 F N -1.392 118.630 119.950 0.121 0.000 2.161 145 F HA -0.071 4.456 4.527 0.000 0.000 0.300 145 F C 1.465 177.280 175.800 0.025 0.000 1.089 145 F CA 0.821 58.859 58.000 0.064 0.000 1.282 145 F CB -0.954 38.064 39.000 0.030 0.000 1.010 145 F HN 0.368 nan 8.300 nan 0.000 0.485 146 D N 0.089 120.633 120.400 0.241 0.000 2.263 146 D HA -0.138 4.502 4.640 0.000 0.000 0.208 146 D C 0.148 176.465 176.300 0.028 0.000 0.971 146 D CA 1.540 55.642 54.000 0.170 0.000 0.867 146 D CB -0.684 40.157 40.800 0.069 0.000 0.929 146 D HN 0.436 nan 8.370 nan 0.000 0.492 147 D N -2.031 118.372 120.400 0.005 0.000 2.718 147 D HA -0.146 4.494 4.640 0.000 0.000 0.242 147 D C 0.405 176.621 176.300 -0.140 0.000 1.123 147 D CA 1.117 55.040 54.000 -0.127 0.000 0.690 147 D CB -1.159 39.453 40.800 -0.313 0.000 1.059 147 D HN 0.348 nan 8.370 nan 0.000 0.429 148 T N -3.138 111.473 114.554 0.096 0.000 3.130 148 T HA 0.342 4.692 4.350 0.000 0.000 0.288 148 T C 0.254 175.114 174.700 0.267 0.000 0.936 148 T CA -0.061 62.105 62.100 0.110 0.000 0.897 148 T CB 0.899 69.778 68.868 0.019 0.000 1.178 148 T HN 0.317 nan 8.240 nan 0.000 0.543 149 E N 0.103 120.548 120.200 0.408 0.000 2.388 149 E HA 0.441 4.791 4.350 0.000 0.000 0.281 149 E C -1.865 174.852 176.600 0.194 0.000 1.046 149 E CA -0.783 55.759 56.400 0.237 0.000 0.825 149 E CB 1.553 31.283 29.700 0.050 0.000 1.243 149 E HN 0.147 nan 8.360 nan 0.000 0.438 150 K N 1.516 121.943 120.400 0.045 0.000 2.166 150 K HA 0.467 4.787 4.320 0.000 0.000 0.245 150 K C -0.869 175.941 176.600 0.350 0.000 0.967 150 K CA -0.815 55.469 56.287 -0.005 0.000 0.863 150 K CB 1.834 34.116 32.500 -0.363 0.000 1.107 150 K HN 0.387 nan 8.250 nan 0.000 0.436 151 E N 1.953 122.297 120.200 0.240 0.000 2.292 151 E HA 0.314 4.664 4.350 0.000 0.000 0.272 151 E C -2.703 173.367 176.600 -0.883 0.000 0.881 151 E CA -2.456 53.791 56.400 -0.255 0.000 0.754 151 E CB 2.275 31.942 29.700 -0.055 0.000 1.201 151 E HN 0.204 nan 8.360 nan 0.000 0.425 152 P HA 0.040 nan 4.420 nan 0.000 0.276 152 P C 0.565 177.439 177.300 -0.710 0.000 1.230 152 P CA -0.069 62.168 63.100 -1.438 0.000 0.776 152 P CB 0.870 31.890 31.700 -1.135 0.000 0.888 153 T N -0.102 114.146 114.554 -0.509 0.000 3.067 153 T HA 0.139 4.489 4.350 0.000 0.000 0.261 153 T C 0.559 175.092 174.700 -0.278 0.000 1.110 153 T CA 0.302 62.226 62.100 -0.294 0.000 1.113 153 T CB -0.159 68.601 68.868 -0.180 0.000 0.917 153 T HN 0.307 nan 8.240 nan 0.000 0.499 154 V N 0.588 120.314 119.914 -0.313 0.000 3.077 154 V HA 0.526 4.646 4.120 0.000 0.000 0.299 154 V C -1.660 174.304 176.094 -0.216 0.000 1.276 154 V CA -1.453 60.695 62.300 -0.253 0.000 0.993 154 V CB 2.163 33.844 31.823 -0.237 0.000 1.076 154 V HN 0.399 nan 8.190 nan 0.000 0.434 155 L N 6.083 127.209 121.223 -0.163 0.000 2.379 155 L HA 0.503 4.843 4.340 0.000 0.000 0.269 155 L C -1.618 175.260 176.870 0.013 0.000 1.084 155 L CA -1.767 53.009 54.840 -0.106 0.000 0.802 155 L CB 1.380 43.369 42.059 -0.116 0.000 1.175 155 L HN 0.429 nan 8.230 nan 0.000 0.448 156 P HA -0.206 nan 4.420 nan 0.000 0.218 156 P C 0.376 177.655 177.300 -0.035 0.000 1.146 156 P CA 1.213 64.271 63.100 -0.071 0.000 0.813 156 P CB 0.105 31.750 31.700 -0.092 0.000 0.778 157 A N -1.227 121.580 122.820 -0.023 0.000 2.136 157 A HA -0.134 4.186 4.320 0.000 0.000 0.274 157 A C 1.466 179.047 177.584 -0.005 0.000 1.388 157 A CA 0.476 52.478 52.037 -0.057 0.000 0.741 157 A CB -1.912 17.126 19.000 0.064 0.000 1.173 157 A HN 0.333 nan 8.150 nan 0.000 0.329 158 A N 0.550 123.368 122.820 -0.002 0.000 2.216 158 A HA 0.385 4.706 4.320 0.000 0.000 0.214 158 A C 0.703 178.451 177.584 0.274 0.000 1.160 158 A CA 1.556 53.686 52.037 0.155 0.000 0.725 158 A CB -0.551 18.628 19.000 0.299 0.000 0.784 158 A HN 2.065 nan 8.150 nan 0.000 0.472 159 F N -4.349 115.685 119.950 0.142 0.000 2.675 159 F HA 0.710 5.237 4.527 0.000 0.000 0.324 159 F C -3.255 172.491 175.800 -0.091 0.000 1.106 159 F CA -3.222 54.802 58.000 0.040 0.000 0.970 159 F CB 0.990 39.912 39.000 -0.130 0.000 1.385 159 F HN -0.282 nan 8.300 nan 0.000 0.489 160 P HA 0.202 nan 4.420 nan 0.000 0.225 160 P C -0.095 177.086 177.300 -0.198 0.000 1.813 160 P CA 0.129 62.836 63.100 -0.656 0.000 1.013 160 P CB 0.156 31.374 31.700 -0.804 0.000 1.961 161 N N 1.819 120.361 118.700 -0.263 0.000 2.192 161 N HA -0.190 4.550 4.740 0.000 0.000 0.188 161 N C 1.424 176.888 175.510 -0.075 0.000 1.013 161 N CA 1.193 54.200 53.050 -0.073 0.000 0.863 161 N CB -0.691 37.619 38.487 -0.295 0.000 0.990 161 N HN 0.193 nan 8.380 nan 0.000 0.430 162 L N -0.041 121.094 121.223 -0.146 0.000 1.971 162 L HA -0.209 4.131 4.340 0.000 0.000 0.215 162 L C 2.129 178.925 176.870 -0.123 0.000 1.072 162 L CA 1.547 56.310 54.840 -0.128 0.000 0.758 162 L CB -0.422 41.552 42.059 -0.141 0.000 0.889 162 L HN 0.316 nan 8.230 nan 0.000 0.433 163 L N -1.372 119.738 121.223 -0.187 0.000 2.056 163 L HA -0.201 4.139 4.340 0.000 0.000 0.207 163 L C 2.428 179.236 176.870 -0.103 0.000 1.078 163 L CA 0.753 55.433 54.840 -0.265 0.000 0.749 163 L CB -0.280 41.524 42.059 -0.425 0.000 0.901 163 L HN 0.121 nan 8.230 nan 0.000 0.433 164 V N 0.094 119.978 119.914 -0.050 0.000 2.223 164 V HA -0.291 3.829 4.120 0.000 0.000 0.244 164 V C 2.096 178.188 176.094 -0.003 0.000 1.045 164 V CA 2.044 64.344 62.300 0.001 0.000 1.000 164 V CB -0.533 31.303 31.823 0.022 0.000 0.635 164 V HN 0.480 nan 8.190 nan 0.000 0.445 165 N N -0.627 118.078 118.700 0.008 0.000 2.376 165 N HA 0.144 4.884 4.740 0.000 0.000 0.177 165 N C 1.028 176.524 175.510 -0.024 0.000 1.024 165 N CA 1.070 54.111 53.050 -0.014 0.000 0.893 165 N CB 0.395 38.884 38.487 0.003 0.000 0.980 165 N HN 0.605 nan 8.380 nan 0.000 0.439 166 G N 0.027 108.817 108.800 -0.017 0.000 2.584 166 G HA2 -0.155 3.805 3.960 0.000 0.000 0.229 166 G HA3 -0.155 3.805 3.960 0.000 0.000 0.229 166 G C -0.650 174.252 174.900 0.004 0.000 1.320 166 G CA 0.036 45.132 45.100 -0.006 0.000 0.891 166 G HN 0.514 nan 8.290 nan 0.000 0.573 167 S N -1.452 114.271 115.700 0.037 0.000 2.669 167 S HA 0.747 5.217 4.470 0.000 0.000 0.304 167 S C -0.629 174.010 174.600 0.064 0.000 1.021 167 S CA 1.096 59.315 58.200 0.033 0.000 0.854 167 S CB 0.945 64.144 63.200 -0.003 0.000 1.048 167 S HN 2.609 nan 8.310 nan 0.000 0.452 168 T N 0.226 114.814 114.554 0.056 0.000 2.982 168 T HA 0.747 5.097 4.350 0.000 0.000 0.321 168 T C 0.133 174.849 174.700 0.027 0.000 1.229 168 T CA 0.008 62.140 62.100 0.053 0.000 1.044 168 T CB 1.138 70.059 68.868 0.088 0.000 1.184 168 T HN 1.945 nan 8.240 nan 0.000 0.477 169 G N 1.803 110.613 108.800 0.018 0.000 3.198 169 G HA2 0.231 4.191 3.960 0.000 0.000 0.228 169 G HA3 0.231 4.191 3.960 0.000 0.000 0.228 169 G C -0.607 174.310 174.900 0.028 0.000 1.499 169 G CA -0.633 44.480 45.100 0.022 0.000 1.104 169 G HN 0.910 nan 8.290 nan 0.000 0.563 170 I N 2.581 123.165 120.570 0.023 0.000 2.476 170 I HA 0.475 4.645 4.170 0.000 0.000 0.281 170 I C 0.557 176.694 176.117 0.033 0.000 1.040 170 I CA -0.515 60.806 61.300 0.037 0.000 1.094 170 I CB 1.828 39.852 38.000 0.041 0.000 1.219 170 I HN 0.303 nan 8.210 nan 0.000 0.450 171 S N 4.942 120.672 115.700 0.050 0.000 2.993 171 S HA 0.823 5.293 4.470 0.000 0.000 0.281 171 S C -0.209 174.439 174.600 0.081 0.000 1.033 171 S CA -0.677 57.541 58.200 0.031 0.000 0.950 171 S CB 1.558 64.760 63.200 0.003 0.000 1.349 171 S HN 0.525 nan 8.310 nan 0.000 0.652 172 A N -0.442 122.424 122.820 0.077 0.000 2.253 172 A HA 0.692 5.012 4.320 0.000 0.000 0.316 172 A C 1.067 178.781 177.584 0.216 0.000 1.327 172 A CA -0.088 52.033 52.037 0.142 0.000 0.917 172 A CB -0.753 18.280 19.000 0.055 0.000 1.162 172 A HN 2.332 nan 8.150 nan 0.000 0.535 173 G N 1.219 110.115 108.800 0.160 0.000 2.284 173 G HA2 -0.270 3.690 3.960 0.000 0.000 0.247 173 G HA3 -0.270 3.690 3.960 0.000 0.000 0.247 173 G C -0.002 174.731 174.900 -0.279 0.000 1.012 173 G CA 0.762 45.861 45.100 -0.002 0.000 0.618 173 G HN 0.895 nan 8.290 nan 0.000 0.521 174 Y N 0.350 120.672 120.300 0.038 0.000 2.576 174 Y HA 0.735 5.286 4.550 0.000 0.000 0.346 174 Y C 0.395 176.305 175.900 0.016 0.000 1.018 174 Y CA -0.517 57.597 58.100 0.023 0.000 1.050 174 Y CB 2.083 40.550 38.460 0.011 0.000 1.280 174 Y HN 0.543 nan 8.280 nan 0.000 0.474 175 A N 0.521 123.439 122.820 0.163 0.000 2.387 175 A HA 0.860 5.180 4.320 0.000 0.000 0.303 175 A C -1.055 176.585 177.584 0.093 0.000 1.145 175 A CA -0.804 51.293 52.037 0.100 0.000 0.801 175 A CB 1.909 20.943 19.000 0.058 0.000 1.342 175 A HN 0.570 nan 8.150 nan 0.000 0.440 176 T N 0.268 114.857 114.554 0.058 0.000 2.991 176 T HA 0.559 4.910 4.350 0.000 0.000 0.303 176 T C -2.093 172.632 174.700 0.043 0.000 1.015 176 T CA -0.362 61.768 62.100 0.050 0.000 1.007 176 T CB 0.744 69.631 68.868 0.031 0.000 1.034 176 T HN 0.574 nan 8.240 nan 0.000 0.446 177 D N 3.557 123.982 120.400 0.041 0.000 2.593 177 D HA 0.610 5.250 4.640 0.000 0.000 0.251 177 D C -0.675 175.671 176.300 0.077 0.000 1.140 177 D CA -0.140 53.888 54.000 0.046 0.000 0.855 177 D CB 1.325 42.092 40.800 -0.054 0.000 1.267 177 D HN 0.490 nan 8.370 nan 0.000 0.532 178 I N 3.198 123.840 120.570 0.119 0.000 2.569 178 I HA 0.408 4.578 4.170 0.000 0.000 0.290 178 I C -2.500 173.664 176.117 0.078 0.000 1.088 178 I CA -2.166 59.200 61.300 0.110 0.000 1.047 178 I CB 2.572 40.616 38.000 0.074 0.000 1.237 178 I HN 0.074 nan 8.210 nan 0.000 0.421 179 P HA 0.454 nan 4.420 nan 0.000 0.282 179 P C -2.685 174.369 177.300 -0.409 0.000 1.259 179 P CA -2.142 60.686 63.100 -0.454 0.000 0.826 179 P CB 0.280 31.442 31.700 -0.896 0.000 1.064 180 P HA 0.241 nan 4.420 nan 0.000 0.272 180 P C -0.913 176.078 177.300 -0.515 0.000 1.230 180 P CA 0.383 63.242 63.100 -0.402 0.000 0.788 180 P CB 0.263 31.699 31.700 -0.440 0.000 0.949 181 H N -0.791 118.127 119.070 -0.254 0.000 2.930 181 H HA 0.262 4.818 4.556 0.000 0.000 0.371 181 H C -0.010 175.230 175.328 -0.146 0.000 1.169 181 H CA -0.747 55.189 56.048 -0.186 0.000 1.157 181 H CB 0.840 30.525 29.762 -0.128 0.000 1.789 181 H HN 0.253 nan 8.280 nan 0.000 0.547 182 N N 2.372 121.066 118.700 -0.010 0.000 2.418 182 N HA -0.078 4.663 4.740 0.000 0.000 0.277 182 N C 1.586 177.072 175.510 -0.041 0.000 1.317 182 N CA 0.626 53.656 53.050 -0.034 0.000 0.922 182 N CB 0.263 38.737 38.487 -0.021 0.000 1.194 182 N HN 0.702 nan 8.380 nan 0.000 0.485 183 L N 4.580 125.746 121.223 -0.096 0.000 2.030 183 L HA -0.343 3.997 4.340 0.000 0.000 0.222 183 L C 2.622 179.440 176.870 -0.088 0.000 1.082 183 L CA 3.081 57.834 54.840 -0.144 0.000 0.785 183 L CB -2.100 39.802 42.059 -0.262 0.000 0.895 183 L HN 0.774 nan 8.230 nan 0.000 0.439 184 A N -1.124 121.660 122.820 -0.061 0.000 1.851 184 A HA -0.289 4.031 4.320 0.000 0.000 0.216 184 A C 2.156 179.736 177.584 -0.007 0.000 1.195 184 A CA 1.703 53.721 52.037 -0.031 0.000 0.622 184 A CB -0.895 18.095 19.000 -0.018 0.000 0.831 184 A HN 0.790 nan 8.150 nan 0.000 0.444 185 E N -0.456 119.752 120.200 0.013 0.000 2.070 185 E HA -0.180 4.170 4.350 0.000 0.000 0.197 185 E C 2.012 178.634 176.600 0.037 0.000 1.004 185 E CA 1.565 57.996 56.400 0.052 0.000 0.805 185 E CB -0.448 29.295 29.700 0.071 0.000 0.744 185 E HN 0.404 nan 8.360 nan 0.000 0.451 186 V N 1.896 121.809 119.914 -0.002 0.000 2.407 186 V HA -0.250 3.871 4.120 0.000 0.000 0.248 186 V C 2.276 178.332 176.094 -0.063 0.000 1.055 186 V CA 1.447 63.717 62.300 -0.050 0.000 1.049 186 V CB -0.463 31.298 31.823 -0.104 0.000 0.662 186 V HN 0.290 nan 8.190 nan 0.000 0.455 187 I N -0.001 120.539 120.570 -0.051 0.000 2.315 187 I HA -0.194 3.977 4.170 0.000 0.000 0.248 187 I C 2.247 178.335 176.117 -0.049 0.000 1.117 187 I CA 1.446 62.724 61.300 -0.036 0.000 1.404 187 I CB -0.770 37.219 38.000 -0.017 0.000 1.071 187 I HN 0.322 nan 8.210 nan 0.000 0.419 188 D N 1.548 121.911 120.400 -0.062 0.000 2.123 188 D HA -0.142 4.499 4.640 0.000 0.000 0.196 188 D C 2.287 178.399 176.300 -0.314 0.000 0.992 188 D CA 1.635 55.539 54.000 -0.159 0.000 0.833 188 D CB -0.054 40.704 40.800 -0.070 0.000 0.954 188 D HN 0.347 nan 8.370 nan 0.000 0.455 189 A N 1.260 123.994 122.820 -0.143 0.000 1.855 189 A HA -0.034 4.287 4.320 0.000 0.000 0.215 189 A C 2.368 179.934 177.584 -0.031 0.000 1.191 189 A CA 2.338 54.332 52.037 -0.073 0.000 0.613 189 A CB -0.905 18.118 19.000 0.039 0.000 0.829 189 A HN 0.225 nan 8.150 nan 0.000 0.442 190 A N -0.364 122.441 122.820 -0.025 0.000 1.884 190 A HA -0.137 4.183 4.320 0.000 0.000 0.219 190 A C 2.257 179.860 177.584 0.031 0.000 1.197 190 A CA 2.326 54.380 52.037 0.030 0.000 0.637 190 A CB -1.265 17.765 19.000 0.049 0.000 0.827 190 A HN 0.524 nan 8.150 nan 0.000 0.450 191 V N -1.598 118.308 119.914 -0.014 0.000 2.287 191 V HA -0.317 3.803 4.120 0.000 0.000 0.248 191 V C 2.345 178.406 176.094 -0.055 0.000 1.053 191 V CA 2.247 64.529 62.300 -0.031 0.000 1.027 191 V CB -1.175 30.613 31.823 -0.058 0.000 0.646 191 V HN 0.687 nan 8.190 nan 0.000 0.447 192 Y N -0.176 119.992 120.300 -0.220 0.000 2.128 192 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 192 Y C 2.644 178.525 175.900 -0.032 0.000 1.154 192 Y CA 2.312 60.321 58.100 -0.151 0.000 1.149 192 Y CB -0.168 38.132 38.460 -0.266 0.000 0.976 192 Y HN 0.106 nan 8.280 nan 0.000 0.505 193 M N -0.553 119.099 119.600 0.086 0.000 2.267 193 M HA -0.225 4.255 4.480 0.000 0.000 0.263 193 M C 1.867 178.114 176.300 -0.089 0.000 1.063 193 M CA 1.621 56.944 55.300 0.039 0.000 1.090 193 M CB -0.279 32.374 32.600 0.088 0.000 1.392 193 M HN 0.411 nan 8.290 nan 0.000 0.422 194 I N -0.205 120.306 120.570 -0.099 0.000 2.179 194 I HA -0.327 3.844 4.170 0.000 0.000 0.242 194 I C 1.915 177.828 176.117 -0.340 0.000 1.088 194 I CA 1.207 62.414 61.300 -0.154 0.000 1.357 194 I CB -0.536 37.453 38.000 -0.019 0.000 1.051 194 I HN 0.229 nan 8.210 nan 0.000 0.409 195 D N -0.018 120.146 120.400 -0.393 0.000 2.077 195 D HA -0.104 4.536 4.640 0.000 0.000 0.197 195 D C 0.844 176.727 176.300 -0.694 0.000 0.983 195 D CA 1.392 55.037 54.000 -0.592 0.000 0.841 195 D CB -0.481 39.862 40.800 -0.761 0.000 0.992 195 D HN 0.434 nan 8.370 nan 0.000 0.450 196 H N 0.282 119.063 119.070 -0.482 0.000 2.908 196 H HA 0.202 4.758 4.556 0.000 0.000 0.269 196 H C -1.655 173.541 175.328 -0.220 0.000 1.303 196 H CA -1.400 54.427 56.048 -0.369 0.000 1.341 196 H CB 1.130 30.598 29.762 -0.491 0.000 1.519 196 H HN 0.055 nan 8.280 nan 0.000 0.505 197 P HA -0.162 nan 4.420 nan 0.000 0.215 197 P C 1.200 178.508 177.300 0.013 0.000 1.157 197 P CA 1.418 64.482 63.100 -0.060 0.000 0.868 197 P CB 0.137 31.780 31.700 -0.095 0.000 0.788 198 T N -2.572 111.998 114.554 0.027 0.000 3.565 198 T HA 0.391 4.741 4.350 0.000 0.000 0.248 198 T C 0.708 175.461 174.700 0.087 0.000 1.033 198 T CA -0.303 61.825 62.100 0.047 0.000 0.952 198 T CB -1.293 67.596 68.868 0.034 0.000 1.072 198 T HN 0.082 nan 8.240 nan 0.000 0.609 199 A N 1.053 123.953 122.820 0.133 0.000 2.548 199 A HA 0.514 4.834 4.320 0.000 0.000 0.247 199 A C 0.886 178.556 177.584 0.144 0.000 1.067 199 A CA -0.297 51.873 52.037 0.221 0.000 0.757 199 A CB -0.423 18.782 19.000 0.342 0.000 0.996 199 A HN 0.875 nan 8.150 nan 0.000 0.504 200 K N 2.493 122.966 120.400 0.121 0.000 2.185 200 K HA 0.481 4.802 4.320 0.000 0.000 0.271 200 K C 0.951 177.591 176.600 0.067 0.000 1.013 200 K CA 0.031 56.361 56.287 0.072 0.000 0.943 200 K CB 0.081 32.607 32.500 0.044 0.000 0.998 200 K HN 0.649 nan 8.250 nan 0.000 0.468 201 I N 1.672 122.274 120.570 0.054 0.000 2.208 201 I HA -0.301 3.869 4.170 0.000 0.000 0.245 201 I C 2.908 179.048 176.117 0.038 0.000 1.097 201 I CA 2.410 63.746 61.300 0.061 0.000 1.363 201 I CB -0.556 37.480 38.000 0.061 0.000 1.051 201 I HN 0.921 nan 8.210 nan 0.000 0.413 202 D N 1.289 121.693 120.400 0.007 0.000 2.116 202 D HA -0.293 4.347 4.640 0.000 0.000 0.193 202 D C 2.396 178.656 176.300 -0.065 0.000 0.998 202 D CA 2.661 56.643 54.000 -0.029 0.000 0.836 202 D CB -0.681 40.098 40.800 -0.036 0.000 0.951 202 D HN 0.465 nan 8.370 nan 0.000 0.449 203 K N -0.436 119.922 120.400 -0.071 0.000 2.057 203 K HA 0.335 4.655 4.320 0.000 0.000 0.206 203 K C 2.838 179.344 176.600 -0.157 0.000 1.050 203 K CA 2.133 58.321 56.287 -0.166 0.000 0.935 203 K CB -1.657 30.746 32.500 -0.163 0.000 0.715 203 K HN 1.227 nan 8.250 nan 0.000 0.439 204 L N 0.061 121.293 121.223 0.015 0.000 2.083 204 L HA 0.040 4.380 4.340 0.000 0.000 0.209 204 L C 2.828 179.779 176.870 0.134 0.000 1.083 204 L CA 2.481 57.415 54.840 0.156 0.000 0.752 204 L CB -1.295 40.857 42.059 0.155 0.000 0.899 204 L HN 0.534 nan 8.230 nan 0.000 0.433 205 M N -0.090 119.548 119.600 0.062 0.000 2.202 205 M HA -0.192 4.289 4.480 0.000 0.000 0.262 205 M C 2.541 178.813 176.300 -0.048 0.000 1.063 205 M CA 2.080 57.408 55.300 0.048 0.000 1.097 205 M CB -1.246 31.349 32.600 -0.009 0.000 1.382 205 M HN 0.770 nan 8.290 nan 0.000 0.413 206 E N 0.427 120.508 120.200 -0.198 0.000 2.058 206 E HA -0.205 4.145 4.350 0.000 0.000 0.194 206 E C 1.652 178.030 176.600 -0.370 0.000 0.997 206 E CA 1.911 58.090 56.400 -0.368 0.000 0.801 206 E CB -1.225 28.104 29.700 -0.618 0.000 0.746 206 E HN 0.578 nan 8.360 nan 0.000 0.450 207 F N -0.458 119.456 119.950 -0.059 0.000 2.059 207 F HA 0.217 4.744 4.527 0.000 0.000 0.289 207 F C 1.644 177.451 175.800 0.012 0.000 1.128 207 F CA 0.345 58.328 58.000 -0.028 0.000 1.181 207 F CB -0.116 38.864 39.000 -0.034 0.000 1.012 207 F HN 0.077 nan 8.300 nan 0.000 0.473 208 L N 3.613 124.994 121.223 0.262 0.000 2.356 208 L HA 0.288 4.628 4.340 0.000 0.000 0.282 208 L C -2.675 174.344 176.870 0.248 0.000 1.132 208 L CA -1.565 53.408 54.840 0.222 0.000 0.923 208 L CB 0.386 42.559 42.059 0.190 0.000 1.278 208 L HN -0.150 nan 8.230 nan 0.000 0.436 209 P HA 0.408 nan 4.420 nan 0.000 0.280 209 P C -0.330 176.991 177.300 0.035 0.000 1.477 209 P CA -0.117 63.020 63.100 0.062 0.000 1.057 209 P CB 1.592 33.288 31.700 -0.006 0.000 1.181 210 G N 5.137 113.921 108.800 -0.026 0.000 2.846 210 G HA2 -0.153 3.807 3.960 0.000 0.000 0.660 210 G HA3 -0.153 3.807 3.960 0.000 0.000 0.660 210 G C -3.009 171.940 174.900 0.081 0.000 1.464 210 G CA -0.935 44.154 45.100 -0.019 0.000 0.891 210 G HN 0.311 nan 8.290 nan 0.000 0.552 211 P HA 0.488 nan 4.420 nan 0.000 0.341 211 P C -0.439 176.551 177.300 -0.517 0.000 1.332 211 P CA 0.124 62.813 63.100 -0.685 0.000 0.769 211 P CB 0.548 31.634 31.700 -1.024 0.000 1.726 212 D N -1.764 118.190 120.400 -0.742 0.000 2.362 212 D HA 0.233 4.873 4.640 0.000 0.000 0.228 212 D C -1.565 174.422 176.300 -0.523 0.000 1.326 212 D CA -0.314 53.428 54.000 -0.430 0.000 0.927 212 D CB -0.483 40.177 40.800 -0.233 0.000 1.501 212 D HN -0.077 nan 8.370 nan 0.000 0.519 213 F N 2.637 122.435 119.950 -0.253 0.000 2.429 213 F HA 0.309 4.836 4.527 0.000 0.000 0.348 213 F C -1.005 174.749 175.800 -0.078 0.000 1.109 213 F CA -1.636 56.209 58.000 -0.258 0.000 1.232 213 F CB 0.695 39.566 39.000 -0.215 0.000 1.157 213 F HN 0.205 nan 8.300 nan 0.000 0.564 214 P HA -0.122 nan 4.420 nan 0.000 0.220 214 P C 1.157 178.574 177.300 0.195 0.000 1.148 214 P CA 1.427 64.620 63.100 0.155 0.000 0.803 214 P CB -0.125 31.689 31.700 0.191 0.000 0.782 215 T N -4.629 110.081 114.554 0.261 0.000 3.194 215 T HA 0.389 4.739 4.350 0.000 0.000 0.251 215 T C 1.243 176.022 174.700 0.131 0.000 1.132 215 T CA 0.172 62.386 62.100 0.190 0.000 1.028 215 T CB -0.907 68.072 68.868 0.186 0.000 0.976 215 T HN 0.272 nan 8.240 nan 0.000 0.535 216 G N 1.902 110.787 108.800 0.143 0.000 2.574 216 G HA2 0.189 4.149 3.960 0.000 0.000 0.286 216 G HA3 0.189 4.149 3.960 0.000 0.000 0.286 216 G C 0.242 175.200 174.900 0.097 0.000 1.212 216 G CA 0.535 45.697 45.100 0.104 0.000 0.979 216 G HN 1.915 nan 8.290 nan 0.000 0.557 217 A N -3.657 119.197 122.820 0.056 0.000 6.250 217 A HA 0.480 4.800 4.320 0.000 0.000 0.247 217 A C 0.579 178.185 177.584 0.036 0.000 2.386 217 A CA 1.406 53.461 52.037 0.030 0.000 0.667 217 A CB -1.391 17.607 19.000 -0.003 0.000 1.109 217 A HN 2.771 nan 8.150 nan 0.000 0.353 218 I N -0.430 120.151 120.570 0.018 0.000 2.354 218 I HA 0.793 4.963 4.170 0.000 0.000 0.292 218 I C 0.069 176.205 176.117 0.030 0.000 0.989 218 I CA -0.557 60.758 61.300 0.024 0.000 1.188 218 I CB 0.840 38.848 38.000 0.013 0.000 1.342 218 I HN 0.814 nan 8.210 nan 0.000 0.457 219 I N 5.052 125.653 120.570 0.052 0.000 2.389 219 I HA 0.664 4.834 4.170 0.000 0.000 0.288 219 I C 0.283 176.430 176.117 0.050 0.000 0.999 219 I CA -0.727 60.618 61.300 0.075 0.000 1.129 219 I CB 1.484 39.566 38.000 0.137 0.000 1.288 219 I HN 0.883 nan 8.210 nan 0.000 0.444 220 Q N 3.682 123.509 119.800 0.046 0.000 2.321 220 Q HA 0.689 5.029 4.340 0.000 0.000 0.270 220 Q C 0.057 176.075 176.000 0.030 0.000 1.032 220 Q CA -0.313 55.506 55.803 0.026 0.000 0.784 220 Q CB 2.008 30.756 28.738 0.016 0.000 1.264 220 Q HN 1.049 nan 8.270 nan 0.000 0.448 221 G N -0.491 108.314 108.800 0.008 0.000 3.298 221 G HA2 0.414 4.374 3.960 0.000 0.000 0.226 221 G HA3 0.414 4.374 3.960 0.000 0.000 0.226 221 G C 0.823 175.696 174.900 -0.046 0.000 1.138 221 G CA 0.926 46.024 45.100 -0.003 0.000 1.136 221 G HN 1.420 nan 8.290 nan 0.000 0.618 222 R N -0.187 120.279 120.500 -0.056 0.000 2.133 222 R HA -0.119 4.221 4.340 0.000 0.000 0.245 222 R C 2.297 178.534 176.300 -0.105 0.000 1.137 222 R CA 3.387 59.432 56.100 -0.092 0.000 0.947 222 R CB -1.928 28.328 30.300 -0.072 0.000 0.865 222 R HN 1.348 nan 8.270 nan 0.000 0.437 223 D N 0.558 120.914 120.400 -0.072 0.000 2.116 223 D HA -0.219 4.421 4.640 0.000 0.000 0.193 223 D C 2.026 178.275 176.300 -0.084 0.000 0.998 223 D CA 1.367 55.326 54.000 -0.068 0.000 0.836 223 D CB -0.286 40.488 40.800 -0.044 0.000 0.951 223 D HN 0.666 nan 8.370 nan 0.000 0.449 224 E N -0.410 119.744 120.200 -0.077 0.000 2.047 224 E HA -0.071 4.279 4.350 0.000 0.000 0.191 224 E C 2.742 179.228 176.600 -0.190 0.000 0.987 224 E CA 1.318 57.667 56.400 -0.086 0.000 0.799 224 E CB -0.750 28.935 29.700 -0.025 0.000 0.752 224 E HN 0.723 nan 8.360 nan 0.000 0.449 225 I N 1.989 122.407 120.570 -0.252 0.000 2.264 225 I HA -0.279 3.891 4.170 0.000 0.000 0.248 225 I C 2.647 178.436 176.117 -0.546 0.000 1.111 225 I CA 2.885 63.878 61.300 -0.512 0.000 1.382 225 I CB -2.005 35.686 38.000 -0.515 0.000 1.060 225 I HN 0.278 nan 8.210 nan 0.000 0.418 226 K N 0.759 120.967 120.400 -0.321 0.000 2.001 226 K HA -0.224 4.096 4.320 0.000 0.000 0.214 226 K C 2.622 179.145 176.600 -0.128 0.000 1.050 226 K CA 3.257 59.425 56.287 -0.198 0.000 0.934 226 K CB -1.656 30.772 32.500 -0.121 0.000 0.718 226 K HN 1.018 nan 8.250 nan 0.000 0.443 227 K N 0.513 120.842 120.400 -0.119 0.000 2.063 227 K HA 0.221 4.541 4.320 0.000 0.000 0.208 227 K C 2.715 179.270 176.600 -0.074 0.000 1.048 227 K CA 1.994 58.238 56.287 -0.072 0.000 0.928 227 K CB -1.327 31.140 32.500 -0.055 0.000 0.713 227 K HN 0.860 nan 8.250 nan 0.000 0.442 228 A N 0.220 122.933 122.820 -0.179 0.000 1.841 228 A HA -0.080 4.240 4.320 0.000 0.000 0.216 228 A C 2.304 179.895 177.584 0.011 0.000 1.199 228 A CA 1.749 53.659 52.037 -0.212 0.000 0.621 228 A CB -0.795 17.682 19.000 -0.871 0.000 0.835 228 A HN 0.608 nan 8.150 nan 0.000 0.445 229 Y N 0.168 120.323 120.300 -0.241 0.000 2.298 229 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 229 Y C 2.408 178.271 175.900 -0.061 0.000 1.164 229 Y CA 1.407 59.437 58.100 -0.116 0.000 1.229 229 Y CB -0.780 37.624 38.460 -0.093 0.000 0.977 229 Y HN 0.585 nan 8.280 nan 0.000 0.538 230 E N 0.012 120.269 120.200 0.095 0.000 2.011 230 E HA -0.121 4.229 4.350 0.000 0.000 0.191 230 E C 2.376 178.999 176.600 0.038 0.000 0.979 230 E CA 2.378 58.807 56.400 0.049 0.000 0.822 230 E CB -0.596 29.118 29.700 0.024 0.000 0.782 230 E HN 0.332 nan 8.360 nan 0.000 0.459 231 T N -3.498 111.074 114.554 0.030 0.000 2.851 231 T HA 0.215 4.565 4.350 0.000 0.000 0.262 231 T C 1.636 176.365 174.700 0.049 0.000 1.043 231 T CA 1.632 63.752 62.100 0.034 0.000 1.140 231 T CB -0.045 68.840 68.868 0.028 0.000 0.872 231 T HN 0.464 nan 8.240 nan 0.000 0.446 232 G N 0.604 109.442 108.800 0.062 0.000 2.797 232 G HA2 -0.074 3.886 3.960 0.000 0.000 0.195 232 G HA3 -0.074 3.886 3.960 0.000 0.000 0.195 232 G C -0.051 174.937 174.900 0.146 0.000 1.026 232 G CA -0.259 44.901 45.100 0.101 0.000 0.759 232 G HN 0.667 nan 8.290 nan 0.000 0.475 233 K N 0.562 121.026 120.400 0.105 0.000 2.138 233 K HA 0.642 4.962 4.320 0.000 0.000 0.263 233 K C 0.010 176.669 176.600 0.097 0.000 0.965 233 K CA 0.227 56.589 56.287 0.126 0.000 0.868 233 K CB 1.856 34.405 32.500 0.082 0.000 1.083 233 K HN 0.625 nan 8.250 nan 0.000 0.443 234 G N -0.246 108.656 108.800 0.170 0.000 2.702 234 G HA2 0.550 4.510 3.960 0.000 0.000 0.296 234 G HA3 0.550 4.510 3.960 0.000 0.000 0.296 234 G C -1.802 173.240 174.900 0.235 0.000 1.463 234 G CA -0.831 44.345 45.100 0.127 0.000 0.890 234 G HN 0.590 nan 8.290 nan 0.000 0.534 235 R N -0.261 120.328 120.500 0.148 0.000 2.393 235 R HA 0.930 5.270 4.340 0.000 0.000 0.315 235 R C -1.182 175.215 176.300 0.163 0.000 0.952 235 R CA -0.563 55.627 56.100 0.152 0.000 0.842 235 R CB 1.782 32.127 30.300 0.074 0.000 1.163 235 R HN 1.457 nan 8.270 nan 0.000 0.450 236 V N 1.959 122.016 119.914 0.238 0.000 3.001 236 V HA 0.761 4.881 4.120 0.000 0.000 0.314 236 V C -0.733 175.460 176.094 0.165 0.000 1.099 236 V CA -0.747 61.683 62.300 0.218 0.000 0.989 236 V CB 2.592 34.631 31.823 0.360 0.000 1.040 236 V HN 0.692 nan 8.190 nan 0.000 0.434 237 V N 4.743 124.721 119.914 0.107 0.000 2.435 237 V HA 0.552 4.672 4.120 0.000 0.000 0.290 237 V C -0.587 175.532 176.094 0.042 0.000 1.030 237 V CA -0.330 62.007 62.300 0.060 0.000 0.881 237 V CB 1.948 33.789 31.823 0.030 0.000 0.983 237 V HN 0.617 nan 8.190 nan 0.000 0.445 238 V N 5.169 125.085 119.914 0.004 0.000 2.444 238 V HA 0.806 4.926 4.120 0.000 0.000 0.294 238 V C 0.256 176.322 176.094 -0.047 0.000 1.022 238 V CA -0.593 61.678 62.300 -0.049 0.000 0.850 238 V CB 1.486 33.212 31.823 -0.161 0.000 0.992 238 V HN 0.956 nan 8.190 nan 0.000 0.426 239 R N 2.410 122.890 120.500 -0.033 0.000 2.480 239 R HA 0.775 5.116 4.340 0.000 0.000 0.306 239 R C 0.334 176.621 176.300 -0.021 0.000 0.958 239 R CA -0.078 56.008 56.100 -0.024 0.000 0.861 239 R CB 1.204 31.498 30.300 -0.010 0.000 1.171 239 R HN 1.029 nan 8.270 nan 0.000 0.445 240 S N 1.048 116.735 115.700 -0.022 0.000 2.572 240 S HA 0.144 4.614 4.470 0.000 0.000 0.267 240 S C 0.200 174.797 174.600 -0.004 0.000 1.361 240 S CA -0.429 57.763 58.200 -0.014 0.000 1.009 240 S CB 0.607 63.799 63.200 -0.014 0.000 0.888 240 S HN 0.724 nan 8.310 nan 0.000 0.553 241 K N 0.888 121.288 120.400 0.000 0.000 2.211 241 K HA 0.492 4.812 4.320 0.000 0.000 0.275 241 K C -0.261 176.342 176.600 0.004 0.000 1.024 241 K CA -0.074 56.216 56.287 0.004 0.000 0.887 241 K CB 0.626 33.131 32.500 0.008 0.000 1.084 241 K HN 0.915 nan 8.250 nan 0.000 0.463 242 T N 1.387 115.945 114.554 0.006 0.000 2.829 242 T HA 0.578 4.928 4.350 0.000 0.000 0.280 242 T C -0.402 174.302 174.700 0.007 0.000 0.999 242 T CA -0.616 61.488 62.100 0.007 0.000 0.983 242 T CB 1.262 70.136 68.868 0.010 0.000 0.968 242 T HN 0.635 nan 8.240 nan 0.000 0.446 243 E N -0.147 120.057 120.200 0.006 0.000 2.369 243 E HA 0.880 5.230 4.350 0.000 0.000 0.270 243 E C -0.609 175.995 176.600 0.006 0.000 0.909 243 E CA -0.353 56.050 56.400 0.005 0.000 0.775 243 E CB 1.127 30.829 29.700 0.004 0.000 1.270 243 E HN 1.846 nan 8.360 nan 0.000 0.445 244 I N -0.119 120.454 120.570 0.005 0.000 2.404 244 I HA 0.942 5.112 4.170 0.000 0.000 0.293 244 I C 0.170 176.289 176.117 0.003 0.000 0.992 244 I CA -0.282 61.021 61.300 0.005 0.000 1.149 244 I CB 0.498 38.501 38.000 0.005 0.000 1.315 244 I HN 1.165 nan 8.210 nan 0.000 0.446 245 E N 3.660 123.862 120.200 0.002 0.000 2.222 245 E HA 0.854 5.204 4.350 0.000 0.000 0.267 245 E C -0.249 176.352 176.600 0.001 0.000 0.884 245 E CA -0.428 55.973 56.400 0.001 0.000 0.764 245 E CB 1.290 30.990 29.700 0.000 0.000 1.169 245 E HN 1.905 nan 8.360 nan 0.000 0.413 246 K N -0.114 120.286 120.400 0.000 0.000 2.182 246 K HA 0.908 5.228 4.320 0.000 0.000 0.262 246 K C -0.181 176.418 176.600 -0.001 0.000 0.957 246 K CA 0.023 56.309 56.287 -0.001 0.000 0.842 246 K CB 0.851 33.350 32.500 -0.000 0.000 1.099 246 K HN 1.881 nan 8.250 nan 0.000 0.438 247 L N 0.665 121.887 121.223 -0.002 0.000 2.333 247 L HA 0.907 5.247 4.340 0.000 0.000 0.280 247 L C 0.813 177.682 176.870 -0.003 0.000 1.004 247 L CA -0.889 53.949 54.840 -0.002 0.000 0.820 247 L CB 0.047 42.104 42.059 -0.003 0.000 1.247 247 L HN 1.278 nan 8.230 nan 0.000 0.416 248 K N 1.831 122.230 120.400 -0.003 0.000 2.258 248 K HA 0.472 4.793 4.320 0.000 0.000 0.266 248 K C 1.206 177.804 176.600 -0.003 0.000 1.204 248 K CA 0.796 57.081 56.287 -0.003 0.000 1.206 248 K CB -0.839 31.659 32.500 -0.003 0.000 0.854 248 K HN 2.783 nan 8.250 nan 0.000 0.453 249 G N 0.730 109.528 108.800 -0.003 0.000 2.665 249 G HA2 0.435 4.395 3.960 0.000 0.000 0.220 249 G HA3 0.435 4.395 3.960 0.000 0.000 0.220 249 G C 1.014 175.912 174.900 -0.004 0.000 1.002 249 G CA 0.481 45.579 45.100 -0.004 0.000 0.893 249 G HN 2.067 nan 8.290 nan 0.000 0.586 250 G N -0.274 108.524 108.800 -0.004 0.000 2.221 250 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 250 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 250 G C 0.157 175.055 174.900 -0.004 0.000 1.041 250 G CA 1.117 46.215 45.100 -0.004 0.000 0.807 250 G HN 0.782 nan 8.290 nan 0.000 0.502 251 K N -0.024 120.374 120.400 -0.004 0.000 2.259 251 K HA 0.716 5.036 4.320 0.000 0.000 0.249 251 K C 0.022 176.621 176.600 -0.003 0.000 0.942 251 K CA 0.145 56.430 56.287 -0.004 0.000 0.816 251 K CB 1.544 34.041 32.500 -0.004 0.000 1.155 251 K HN 0.419 nan 8.250 nan 0.000 0.428 252 E N 0.938 121.137 120.200 -0.003 0.000 2.248 252 E HA 0.534 4.884 4.350 0.000 0.000 0.267 252 E C -1.019 175.581 176.600 -0.000 0.000 0.877 252 E CA -0.894 55.505 56.400 -0.001 0.000 0.759 252 E CB 1.638 31.338 29.700 -0.000 0.000 1.182 252 E HN 0.612 nan 8.360 nan 0.000 0.418 253 Q N -0.607 119.193 119.800 0.001 0.000 2.309 253 Q HA 0.843 5.183 4.340 0.000 0.000 0.264 253 Q C -0.048 175.954 176.000 0.004 0.000 1.008 253 Q CA -0.219 55.585 55.803 0.002 0.000 0.853 253 Q CB 1.294 30.032 28.738 0.000 0.000 1.314 253 Q HN 2.159 nan 8.270 nan 0.000 0.448 254 I N 0.405 120.979 120.570 0.006 0.000 2.330 254 I HA 0.903 5.073 4.170 0.000 0.000 0.289 254 I C 0.175 176.295 176.117 0.006 0.000 1.001 254 I CA -0.679 60.626 61.300 0.008 0.000 1.193 254 I CB 0.536 38.545 38.000 0.014 0.000 1.345 254 I HN 1.459 nan 8.210 nan 0.000 0.461 255 V N 5.516 125.433 119.914 0.005 0.000 2.513 255 V HA 0.892 5.012 4.120 0.000 0.000 0.299 255 V C -0.413 175.683 176.094 0.002 0.000 1.035 255 V CA -1.070 61.231 62.300 0.002 0.000 0.889 255 V CB 1.455 33.278 31.823 0.001 0.000 0.988 255 V HN 0.806 nan 8.190 nan 0.000 0.440 256 I N 3.888 124.458 120.570 -0.000 0.000 2.436 256 I HA 0.557 4.727 4.170 0.000 0.000 0.289 256 I C 0.573 176.687 176.117 -0.004 0.000 1.010 256 I CA -0.462 60.837 61.300 -0.001 0.000 1.098 256 I CB 2.239 40.237 38.000 -0.002 0.000 1.266 256 I HN 0.684 nan 8.210 nan 0.000 0.434 257 T N 0.320 114.873 114.554 -0.002 0.000 3.288 257 T HA 0.452 4.802 4.350 0.000 0.000 0.293 257 T C -0.027 174.675 174.700 0.003 0.000 1.008 257 T CA -0.367 61.733 62.100 -0.001 0.000 0.929 257 T CB -0.078 68.791 68.868 0.002 0.000 1.152 257 T HN 0.628 nan 8.240 nan 0.000 0.517 258 E N 1.229 121.430 120.200 0.001 0.000 2.597 258 E HA 0.402 4.752 4.350 0.000 0.000 0.310 258 E C -1.123 175.476 176.600 -0.002 0.000 0.970 258 E CA -0.774 55.631 56.400 0.007 0.000 0.819 258 E CB 2.059 31.770 29.700 0.017 0.000 1.267 258 E HN 0.535 nan 8.360 nan 0.000 0.411 259 I N -1.504 119.063 120.570 -0.006 0.000 2.910 259 I HA 0.753 4.923 4.170 0.000 0.000 0.310 259 I C -2.625 173.473 176.117 -0.032 0.000 1.043 259 I CA -2.955 58.332 61.300 -0.022 0.000 1.053 259 I CB 1.670 39.653 38.000 -0.028 0.000 1.242 259 I HN 0.179 nan 8.210 nan 0.000 0.452 260 P HA 0.073 nan 4.420 nan 0.000 0.271 260 P C -0.900 176.334 177.300 -0.109 0.000 1.218 260 P CA 0.116 63.136 63.100 -0.133 0.000 0.780 260 P CB 0.171 31.790 31.700 -0.134 0.000 0.901 261 Y N 2.348 122.417 120.300 -0.386 0.000 3.059 261 Y HA 0.026 4.577 4.550 0.000 0.000 0.343 261 Y C 1.732 177.577 175.900 -0.091 0.000 1.273 261 Y CA 1.990 59.943 58.100 -0.244 0.000 1.572 261 Y CB -0.772 37.395 38.460 -0.489 0.000 1.228 261 Y HN 0.806 nan 8.280 nan 0.000 0.610 262 E N -0.301 119.594 120.200 -0.509 0.000 3.070 262 E HA -0.142 4.208 4.350 0.000 0.000 0.285 262 E C -0.487 176.027 176.600 -0.143 0.000 0.972 262 E CA 1.093 57.247 56.400 -0.411 0.000 0.915 262 E CB -2.605 26.823 29.700 -0.454 0.000 1.466 262 E HN 1.719 nan 8.360 nan 0.000 0.432 263 I N -0.221 120.295 120.570 -0.089 0.000 2.530 263 I HA 0.779 4.949 4.170 0.000 0.000 0.297 263 I C 0.488 176.580 176.117 -0.042 0.000 1.011 263 I CA -0.501 60.768 61.300 -0.052 0.000 1.107 263 I CB 1.912 39.884 38.000 -0.046 0.000 1.285 263 I HN 0.369 nan 8.210 nan 0.000 0.436 264 N N 3.946 122.626 118.700 -0.034 0.000 2.671 264 N HA 0.134 4.874 4.740 0.000 0.000 0.274 264 N C 1.513 176.993 175.510 -0.050 0.000 1.188 264 N CA 0.719 53.746 53.050 -0.038 0.000 1.065 264 N CB 0.956 39.430 38.487 -0.022 0.000 1.415 264 N HN 0.919 nan 8.380 nan 0.000 0.511 265 K N 2.541 122.897 120.400 -0.072 0.000 2.127 265 K HA -0.266 4.054 4.320 0.000 0.000 0.212 265 K C 1.998 178.565 176.600 -0.056 0.000 1.050 265 K CA 2.060 58.306 56.287 -0.069 0.000 0.929 265 K CB -1.076 31.366 32.500 -0.097 0.000 0.715 265 K HN 0.649 nan 8.250 nan 0.000 0.457 266 A N 1.267 124.052 122.820 -0.059 0.000 1.851 266 A HA -0.235 4.085 4.320 0.000 0.000 0.216 266 A C 2.351 179.918 177.584 -0.028 0.000 1.195 266 A CA 2.144 54.155 52.037 -0.044 0.000 0.622 266 A CB -0.692 18.281 19.000 -0.044 0.000 0.831 266 A HN 0.775 nan 8.150 nan 0.000 0.444 267 N N -0.224 118.461 118.700 -0.024 0.000 2.120 267 N HA -0.074 4.666 4.740 0.000 0.000 0.188 267 N C 1.773 177.277 175.510 -0.011 0.000 1.024 267 N CA 1.071 54.112 53.050 -0.014 0.000 0.852 267 N CB -0.225 38.255 38.487 -0.010 0.000 1.003 267 N HN 0.470 nan 8.380 nan 0.000 0.424 268 L N 0.914 122.127 121.223 -0.017 0.000 2.012 268 L HA -0.190 4.150 4.340 0.000 0.000 0.210 268 L C 1.871 178.738 176.870 -0.006 0.000 1.073 268 L CA 1.393 56.225 54.840 -0.013 0.000 0.748 268 L CB -0.360 41.687 42.059 -0.021 0.000 0.891 268 L HN 0.081 nan 8.230 nan 0.000 0.431 269 V N 0.226 120.133 119.914 -0.012 0.000 2.255 269 V HA -0.358 3.763 4.120 0.000 0.000 0.247 269 V C 2.877 178.971 176.094 -0.001 0.000 1.051 269 V CA 2.225 64.521 62.300 -0.008 0.000 1.018 269 V CB -0.742 31.071 31.823 -0.016 0.000 0.641 269 V HN 0.457 nan 8.190 nan 0.000 0.445 270 K N -0.163 120.235 120.400 -0.002 0.000 2.032 270 K HA -0.237 4.083 4.320 0.000 0.000 0.209 270 K C 2.442 179.049 176.600 0.011 0.000 1.048 270 K CA 2.131 58.419 56.287 0.003 0.000 0.927 270 K CB -0.543 31.957 32.500 0.001 0.000 0.712 270 K HN 0.565 nan 8.250 nan 0.000 0.441 271 K N 0.033 120.441 120.400 0.014 0.000 2.103 271 K HA 0.063 4.383 4.320 0.000 0.000 0.207 271 K C 2.195 178.818 176.600 0.038 0.000 1.048 271 K CA 1.648 57.950 56.287 0.025 0.000 0.930 271 K CB -0.656 31.857 32.500 0.022 0.000 0.716 271 K HN 0.596 nan 8.250 nan 0.000 0.444 272 I N 1.210 121.800 120.570 0.032 0.000 2.202 272 I HA -0.223 3.947 4.170 0.000 0.000 0.242 272 I C 2.911 179.051 176.117 0.038 0.000 1.091 272 I CA 1.994 63.320 61.300 0.043 0.000 1.368 272 I CB -0.982 37.037 38.000 0.033 0.000 1.058 272 I HN 0.493 nan 8.210 nan 0.000 0.410 273 D N 0.889 121.303 120.400 0.023 0.000 2.182 273 D HA -0.227 4.413 4.640 0.000 0.000 0.201 273 D C 1.862 178.173 176.300 0.019 0.000 0.986 273 D CA 1.776 55.785 54.000 0.016 0.000 0.847 273 D CB -1.239 39.566 40.800 0.008 0.000 0.942 273 D HN 0.593 nan 8.370 nan 0.000 0.467 274 D N -0.475 119.940 120.400 0.025 0.000 2.144 274 D HA 0.200 4.840 4.640 0.000 0.000 0.200 274 D C 2.523 178.845 176.300 0.038 0.000 0.978 274 D CA 2.357 56.373 54.000 0.028 0.000 0.833 274 D CB -0.925 39.893 40.800 0.030 0.000 0.961 274 D HN 0.852 nan 8.370 nan 0.000 0.470 275 V N 0.345 120.295 119.914 0.060 0.000 2.392 275 V HA -0.164 3.956 4.120 0.000 0.000 0.249 275 V C 2.440 178.550 176.094 0.027 0.000 1.059 275 V CA 2.721 65.069 62.300 0.081 0.000 1.051 275 V CB -0.701 31.219 31.823 0.162 0.000 0.658 275 V HN 0.437 nan 8.190 nan 0.000 0.455 276 R N -0.760 119.751 120.500 0.018 0.000 2.062 276 R HA -0.080 4.261 4.340 0.000 0.000 0.231 276 R C 2.284 178.578 176.300 -0.011 0.000 1.136 276 R CA 1.653 57.750 56.100 -0.005 0.000 0.948 276 R CB -0.260 30.040 30.300 -0.001 0.000 0.845 276 R HN 0.441 nan 8.270 nan 0.000 0.430 277 V N 1.656 121.568 119.914 -0.002 0.000 2.261 277 V HA -0.247 3.873 4.120 0.000 0.000 0.246 277 V C 2.356 178.445 176.094 -0.008 0.000 1.047 277 V CA 2.349 64.646 62.300 -0.005 0.000 1.015 277 V CB -1.184 30.639 31.823 -0.000 0.000 0.642 277 V HN 0.703 nan 8.190 nan 0.000 0.446 278 N N 0.101 118.800 118.700 -0.002 0.000 2.666 278 N HA -0.161 4.579 4.740 0.000 0.000 0.194 278 N C 0.927 176.425 175.510 -0.020 0.000 1.220 278 N CA 0.847 53.894 53.050 -0.004 0.000 0.928 278 N CB -0.964 37.529 38.487 0.009 0.000 0.997 278 N HN 0.663 nan 8.380 nan 0.000 0.447 279 N N -1.466 117.216 118.700 -0.030 0.000 2.696 279 N HA -0.256 4.484 4.740 0.000 0.000 0.271 279 N C 0.960 176.416 175.510 -0.091 0.000 0.997 279 N CA 0.830 53.845 53.050 -0.058 0.000 0.801 279 N CB -0.879 37.577 38.487 -0.052 0.000 0.913 279 N HN 0.851 nan 8.380 nan 0.000 0.557 280 K N -0.239 120.096 120.400 -0.108 0.000 2.393 280 K HA 0.482 4.802 4.320 0.000 0.000 0.193 280 K C 0.770 177.099 176.600 -0.451 0.000 1.026 280 K CA 1.445 57.628 56.287 -0.174 0.000 1.064 280 K CB 0.227 32.706 32.500 -0.035 0.000 0.833 280 K HN 0.572 nan 8.250 nan 0.000 0.521 281 V N -2.437 117.227 119.914 -0.417 0.000 3.202 281 V HA 0.786 4.906 4.120 0.000 0.000 0.306 281 V C 1.157 177.096 176.094 -0.259 0.000 1.283 281 V CA -0.173 61.817 62.300 -0.518 0.000 1.065 281 V CB 1.218 32.595 31.823 -0.742 0.000 1.079 281 V HN 0.247 nan 8.190 nan 0.000 0.448 282 A N 0.440 123.133 122.820 -0.211 0.000 1.878 282 A HA 0.342 4.662 4.320 0.000 0.000 0.213 282 A C 1.988 179.521 177.584 -0.085 0.000 1.192 282 A CA 1.663 53.626 52.037 -0.124 0.000 0.619 282 A CB -0.770 18.169 19.000 -0.101 0.000 0.837 282 A HN 2.252 nan 8.150 nan 0.000 0.446 283 G N -0.177 108.579 108.800 -0.074 0.000 2.916 283 G HA2 0.307 4.268 3.960 0.000 0.000 0.205 283 G HA3 0.307 4.268 3.960 0.000 0.000 0.205 283 G C 0.629 175.509 174.900 -0.033 0.000 1.163 283 G CA 0.553 45.628 45.100 -0.042 0.000 0.821 283 G HN 0.883 nan 8.290 nan 0.000 0.515 284 I N -0.316 120.227 120.570 -0.046 0.000 2.662 284 I HA 0.666 4.837 4.170 0.000 0.000 0.285 284 I C 0.987 177.090 176.117 -0.023 0.000 1.161 284 I CA 0.151 61.432 61.300 -0.032 0.000 1.415 284 I CB -0.107 37.868 38.000 -0.041 0.000 1.385 284 I HN 0.477 nan 8.210 nan 0.000 0.552 285 A N 3.735 126.547 122.820 -0.014 0.000 2.677 285 A HA 0.950 5.270 4.320 0.000 0.000 0.197 285 A C 0.758 178.337 177.584 -0.008 0.000 1.471 285 A CA 0.659 52.689 52.037 -0.011 0.000 1.527 285 A CB -0.421 18.573 19.000 -0.009 0.000 1.695 285 A HN 2.025 nan 8.150 nan 0.000 0.557 286 E N -1.063 119.134 120.200 -0.006 0.000 2.207 286 E HA 0.675 5.025 4.350 0.000 0.000 0.270 286 E C -0.765 175.835 176.600 -0.001 0.000 0.927 286 E CA -0.383 56.015 56.400 -0.004 0.000 0.799 286 E CB 1.071 30.768 29.700 -0.005 0.000 1.172 286 E HN 2.053 nan 8.360 nan 0.000 0.404 287 V N 2.106 122.020 119.914 -0.001 0.000 2.409 287 V HA 0.826 4.946 4.120 0.000 0.000 0.291 287 V C -0.036 176.056 176.094 -0.003 0.000 1.020 287 V CA -0.945 61.355 62.300 0.001 0.000 0.848 287 V CB 1.203 33.029 31.823 0.005 0.000 0.990 287 V HN 0.696 nan 8.190 nan 0.000 0.430 288 R N 3.820 124.317 120.500 -0.005 0.000 2.575 288 R HA 0.504 4.844 4.340 0.000 0.000 0.293 288 R C -1.621 174.672 176.300 -0.011 0.000 0.983 288 R CA -0.819 55.276 56.100 -0.008 0.000 0.887 288 R CB 2.501 32.797 30.300 -0.008 0.000 1.184 288 R HN 0.866 nan 8.270 nan 0.000 0.445 289 D N 3.154 123.545 120.400 -0.015 0.000 2.396 289 D HA 0.045 4.686 4.640 0.000 0.000 0.225 289 D C -0.718 175.569 176.300 -0.022 0.000 1.121 289 D CA -0.457 53.531 54.000 -0.021 0.000 0.853 289 D CB 0.831 41.614 40.800 -0.027 0.000 1.043 289 D HN 0.527 nan 8.370 nan 0.000 0.500 290 E N 1.747 121.935 120.200 -0.021 0.000 2.267 290 E HA 0.478 4.828 4.350 0.000 0.000 0.241 290 E C -0.945 175.641 176.600 -0.024 0.000 0.950 290 E CA -0.906 55.482 56.400 -0.020 0.000 0.776 290 E CB 0.761 30.452 29.700 -0.015 0.000 1.207 290 E HN 0.017 nan 8.360 nan 0.000 0.436 291 S N 2.502 118.184 115.700 -0.031 0.000 2.521 291 S HA 0.433 4.903 4.470 0.000 0.000 0.295 291 S C -0.968 173.610 174.600 -0.038 0.000 1.098 291 S CA -0.959 57.219 58.200 -0.037 0.000 0.999 291 S CB 1.229 64.398 63.200 -0.051 0.000 1.034 291 S HN 0.655 nan 8.310 nan 0.000 0.483 292 D N 0.409 120.789 120.400 -0.033 0.000 2.614 292 D HA 0.355 4.995 4.640 0.000 0.000 0.264 292 D C 0.051 176.332 176.300 -0.032 0.000 1.092 292 D CA -1.069 52.913 54.000 -0.032 0.000 1.071 292 D CB 0.361 41.148 40.800 -0.022 0.000 1.443 292 D HN 0.458 nan 8.370 nan 0.000 0.528 293 R N 0.371 120.854 120.500 -0.028 0.000 2.767 293 R HA -0.066 4.275 4.340 0.000 0.000 0.264 293 R C -0.332 175.960 176.300 -0.012 0.000 0.987 293 R CA 0.993 57.081 56.100 -0.021 0.000 1.114 293 R CB -0.398 29.894 30.300 -0.013 0.000 0.976 293 R HN 0.717 nan 8.270 nan 0.000 0.437 294 D N -1.312 119.086 120.400 -0.003 0.000 2.811 294 D HA -0.140 4.500 4.640 0.000 0.000 0.231 294 D C -0.394 175.906 176.300 0.000 0.000 1.157 294 D CA 1.747 55.750 54.000 0.005 0.000 0.716 294 D CB -1.423 39.382 40.800 0.008 0.000 1.077 294 D HN 1.084 nan 8.370 nan 0.000 0.428 295 G N -1.273 107.522 108.800 -0.008 0.000 2.433 295 G HA2 0.444 4.404 3.960 0.000 0.000 0.306 295 G HA3 0.444 4.404 3.960 0.000 0.000 0.306 295 G C -1.617 173.271 174.900 -0.021 0.000 1.627 295 G CA -0.545 44.549 45.100 -0.010 0.000 0.893 295 G HN 0.616 nan 8.290 nan 0.000 0.648 296 L N 1.471 122.683 121.223 -0.019 0.000 2.280 296 L HA 0.958 5.298 4.340 0.000 0.000 0.287 296 L C 0.228 177.086 176.870 -0.020 0.000 1.023 296 L CA -0.742 54.081 54.840 -0.027 0.000 0.819 296 L CB 0.822 42.864 42.059 -0.029 0.000 1.212 296 L HN 0.968 nan 8.230 nan 0.000 0.420 297 R N 5.851 126.337 120.500 -0.022 0.000 2.510 297 R HA 0.667 5.007 4.340 0.000 0.000 0.294 297 R C -1.691 174.599 176.300 -0.018 0.000 1.056 297 R CA -0.284 55.806 56.100 -0.016 0.000 0.918 297 R CB 1.089 31.381 30.300 -0.013 0.000 1.187 297 R HN 0.706 nan 8.270 nan 0.000 0.437 298 I N 2.306 122.868 120.570 -0.014 0.000 2.382 298 I HA 0.597 4.768 4.170 0.000 0.000 0.285 298 I C 0.141 176.254 176.117 -0.006 0.000 1.007 298 I CA -1.039 60.254 61.300 -0.012 0.000 1.142 298 I CB 2.136 40.129 38.000 -0.012 0.000 1.289 298 I HN 0.851 nan 8.210 nan 0.000 0.453 299 A N 8.465 131.282 122.820 -0.006 0.000 2.258 299 A HA 0.742 5.062 4.320 0.000 0.000 0.316 299 A C -0.492 177.092 177.584 -0.001 0.000 1.279 299 A CA -0.415 51.620 52.037 -0.003 0.000 0.876 299 A CB 0.318 nan 19.000 nan 0.000 1.170 299 A HN 0.675 nan 8.150 nan 0.000 0.520 300 I N 2.529 123.100 120.570 0.003 0.000 2.354 300 I HA 0.536 4.707 4.170 0.000 0.000 0.286 300 I C 0.611 176.731 176.117 0.005 0.000 1.007 300 I CA -0.243 61.060 61.300 0.006 0.000 1.167 300 I CB 1.319 39.326 38.000 0.013 0.000 1.320 300 I HN 0.771 nan 8.210 nan 0.000 0.458 301 E N 7.336 127.536 120.200 0.001 0.000 2.222 301 E HA 0.820 5.170 4.350 0.000 0.000 0.272 301 E C -0.875 175.723 176.600 -0.002 0.000 0.982 301 E CA -0.552 55.848 56.400 -0.001 0.000 0.842 301 E CB 2.064 31.763 29.700 -0.002 0.000 1.144 301 E HN 0.597 nan 8.360 nan 0.000 0.397 302 L N -0.199 121.022 121.223 -0.003 0.000 2.341 302 L HA 0.813 5.153 4.340 0.000 0.000 0.267 302 L C 1.961 178.826 176.870 -0.009 0.000 1.022 302 L CA -0.397 54.439 54.840 -0.006 0.000 0.844 302 L CB 1.174 43.230 42.059 -0.006 0.000 1.436 302 L HN 0.795 nan 8.230 nan 0.000 0.483 303 K N 0.169 120.562 120.400 -0.012 0.000 2.183 303 K HA 0.445 4.765 4.320 0.000 0.000 0.218 303 K C 1.393 177.986 176.600 -0.011 0.000 1.025 303 K CA 1.382 57.662 56.287 -0.013 0.000 0.944 303 K CB -0.654 31.836 32.500 -0.017 0.000 0.936 303 K HN 0.674 nan 8.250 nan 0.000 0.460 304 K N -1.027 119.366 120.400 -0.012 0.000 3.130 304 K HA 0.281 4.601 4.320 0.000 0.000 0.201 304 K C 1.176 177.769 176.600 -0.011 0.000 1.858 304 K CA 0.999 57.280 56.287 -0.011 0.000 1.442 304 K CB -0.637 31.857 32.500 -0.011 0.000 2.171 304 K HN 0.806 nan 8.250 nan 0.000 0.617 305 D N 1.606 121.998 120.400 -0.014 0.000 2.541 305 D HA 0.545 5.185 4.640 0.000 0.000 0.231 305 D C 0.482 176.774 176.300 -0.015 0.000 1.163 305 D CA 0.160 54.151 54.000 -0.015 0.000 1.077 305 D CB -0.479 40.310 40.800 -0.019 0.000 1.110 305 D HN 1.003 nan 8.370 nan 0.000 0.499 306 A N 1.533 124.347 122.820 -0.011 0.000 3.051 306 A HA 0.435 4.755 4.320 0.000 0.000 0.275 306 A C 1.697 179.276 177.584 -0.007 0.000 1.900 306 A CA 0.463 52.496 52.037 -0.008 0.000 1.496 306 A CB -1.580 17.418 19.000 -0.005 0.000 1.013 306 A HN 0.958 nan 8.150 nan 0.000 0.611 307 N N 1.039 119.732 118.700 -0.011 0.000 2.585 307 N HA 0.214 4.954 4.740 0.000 0.000 0.213 307 N C 1.453 176.962 175.510 -0.000 0.000 1.385 307 N CA 1.381 54.425 53.050 -0.010 0.000 0.871 307 N CB -1.046 37.428 38.487 -0.022 0.000 1.154 307 N HN 0.923 nan 8.380 nan 0.000 0.474 308 T N -0.001 114.555 114.554 0.004 0.000 2.565 308 T HA -0.277 4.073 4.350 0.000 0.000 0.265 308 T C 1.754 176.466 174.700 0.021 0.000 1.082 308 T CA 1.730 63.837 62.100 0.011 0.000 1.173 308 T CB -0.371 68.503 68.868 0.009 0.000 0.864 308 T HN 0.504 nan 8.240 nan 0.000 0.425 309 E N 0.700 120.912 120.200 0.020 0.000 2.085 309 E HA -0.083 4.267 4.350 0.000 0.000 0.194 309 E C 2.834 179.457 176.600 0.039 0.000 0.994 309 E CA 1.603 58.019 56.400 0.027 0.000 0.801 309 E CB -0.846 28.867 29.700 0.021 0.000 0.743 309 E HN 0.675 nan 8.360 nan 0.000 0.453 310 L N 0.720 121.964 121.223 0.034 0.000 2.012 310 L HA -0.162 4.179 4.340 0.000 0.000 0.210 310 L C 2.915 179.830 176.870 0.074 0.000 1.073 310 L CA 2.114 56.981 54.840 0.045 0.000 0.748 310 L CB -1.607 40.461 42.059 0.016 0.000 0.891 310 L HN 0.048 nan 8.230 nan 0.000 0.431 311 V N -0.105 119.841 119.914 0.052 0.000 2.261 311 V HA -0.233 3.887 4.120 0.000 0.000 0.246 311 V C 3.039 179.213 176.094 0.133 0.000 1.047 311 V CA 2.331 64.677 62.300 0.076 0.000 1.015 311 V CB -0.890 30.952 31.823 0.031 0.000 0.642 311 V HN 0.845 nan 8.190 nan 0.000 0.446 312 L N 0.579 121.855 121.223 0.087 0.000 1.990 312 L HA -0.262 4.078 4.340 0.000 0.000 0.213 312 L C 2.541 179.469 176.870 0.097 0.000 1.072 312 L CA 3.607 58.495 54.840 0.080 0.000 0.755 312 L CB -2.598 39.491 42.059 0.049 0.000 0.889 312 L HN 0.660 nan 8.230 nan 0.000 0.432 313 N N -1.601 117.158 118.700 0.098 0.000 2.149 313 N HA -0.333 4.407 4.740 0.000 0.000 0.188 313 N C 2.050 177.648 175.510 0.146 0.000 1.019 313 N CA 1.713 54.822 53.050 0.098 0.000 0.857 313 N CB -0.946 37.594 38.487 0.088 0.000 0.997 313 N HN 0.936 nan 8.380 nan 0.000 0.426 314 Y N 0.635 120.982 120.300 0.078 0.000 2.114 314 Y HA -0.032 4.518 4.550 0.000 0.000 0.284 314 Y C 2.344 178.361 175.900 0.194 0.000 1.143 314 Y CA 1.567 59.742 58.100 0.126 0.000 1.135 314 Y CB -0.279 38.191 38.460 0.017 0.000 0.980 314 Y HN 0.281 nan 8.280 nan 0.000 0.499 315 L N -0.539 120.786 121.223 0.169 0.000 2.043 315 L HA -0.279 4.061 4.340 0.000 0.000 0.212 315 L C 2.986 179.848 176.870 -0.013 0.000 1.075 315 L CA 1.834 56.713 54.840 0.066 0.000 0.752 315 L CB -1.467 40.662 42.059 0.117 0.000 0.891 315 L HN 0.456 nan 8.230 nan 0.000 0.432 316 F N 0.491 120.445 119.950 0.006 0.000 2.120 316 F HA -0.307 4.221 4.527 0.000 0.000 0.300 316 F C 2.808 178.560 175.800 -0.080 0.000 1.095 316 F CA 2.883 60.870 58.000 -0.022 0.000 1.249 316 F CB -1.402 37.597 39.000 -0.001 0.000 0.995 316 F HN 0.251 nan 8.300 nan 0.000 0.480 317 K N -0.703 119.627 120.400 -0.117 0.000 1.980 317 K HA -0.052 4.268 4.320 0.000 0.000 0.208 317 K C 1.982 178.332 176.600 -0.416 0.000 1.043 317 K CA 1.484 57.590 56.287 -0.301 0.000 0.938 317 K CB -1.785 30.458 32.500 -0.428 0.000 0.724 317 K HN 0.686 nan 8.250 nan 0.000 0.438 318 Y N 1.783 121.861 120.300 -0.371 0.000 2.516 318 Y HA 0.033 4.583 4.550 0.000 0.000 0.291 318 Y C 1.935 177.721 175.900 -0.189 0.000 1.131 318 Y CA 0.949 58.840 58.100 -0.349 0.000 1.281 318 Y CB 0.027 38.089 38.460 -0.663 0.000 1.013 318 Y HN 0.490 nan 8.280 nan 0.000 0.554 319 T N -3.813 110.718 114.554 -0.039 0.000 2.870 319 T HA 0.420 4.770 4.350 0.000 0.000 0.277 319 T C 0.826 175.502 174.700 -0.041 0.000 1.000 319 T CA -0.028 62.062 62.100 -0.015 0.000 0.982 319 T CB 1.091 69.967 68.868 0.014 0.000 1.249 319 T HN 0.106 nan 8.240 nan 0.000 0.589 320 D N -0.390 119.993 120.400 -0.028 0.000 2.328 320 D HA 0.332 4.973 4.640 0.000 0.000 0.221 320 D C 2.124 178.404 176.300 -0.033 0.000 1.072 320 D CA 0.254 54.232 54.000 -0.035 0.000 0.850 320 D CB -0.418 40.365 40.800 -0.030 0.000 0.922 320 D HN 0.401 nan 8.370 nan 0.000 0.516 321 L N -0.567 120.641 121.223 -0.025 0.000 2.137 321 L HA 0.159 4.499 4.340 0.000 0.000 0.213 321 L C 2.114 178.967 176.870 -0.028 0.000 1.085 321 L CA 2.049 56.877 54.840 -0.020 0.000 0.760 321 L CB -1.358 40.698 42.059 -0.006 0.000 0.893 321 L HN 0.948 nan 8.230 nan 0.000 0.434 322 Q N -1.869 117.909 119.800 -0.036 0.000 2.331 322 Q HA 0.720 5.060 4.340 0.000 0.000 0.267 322 Q C -0.606 175.366 176.000 -0.047 0.000 1.006 322 Q CA 0.346 56.125 55.803 -0.040 0.000 0.818 322 Q CB 1.306 30.020 28.738 -0.039 0.000 1.276 322 Q HN 0.726 nan 8.270 nan 0.000 0.450 323 I N -0.656 119.890 120.570 -0.041 0.000 3.067 323 I HA 0.968 5.138 4.170 0.000 0.000 0.312 323 I C 0.083 176.195 176.117 -0.009 0.000 1.073 323 I CA -0.809 60.473 61.300 -0.030 0.000 1.016 323 I CB 1.436 39.419 38.000 -0.028 0.000 1.227 323 I HN 1.325 nan 8.210 nan 0.000 0.456 324 N N 0.557 119.262 118.700 0.010 0.000 2.321 324 N HA 0.709 5.449 4.740 0.000 0.000 0.299 324 N C -1.190 174.375 175.510 0.093 0.000 1.048 324 N CA -0.430 52.648 53.050 0.045 0.000 0.836 324 N CB 1.628 40.128 38.487 0.021 0.000 1.269 324 N HN 1.304 nan 8.380 nan 0.000 0.486 325 Y N 1.282 121.591 120.300 0.016 0.000 2.446 325 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 325 Y C -0.451 175.494 175.900 0.075 0.000 1.055 325 Y CA -0.894 57.221 58.100 0.024 0.000 1.101 325 Y CB 1.524 39.988 38.460 0.007 0.000 1.221 325 Y HN 0.672 nan 8.280 nan 0.000 0.460 326 N N 5.245 123.425 118.700 -0.866 0.000 2.321 326 N HA 0.290 5.030 4.740 0.000 0.000 0.299 326 N C -1.846 173.334 175.510 -0.550 0.000 1.048 326 N CA -0.481 52.301 53.050 -0.445 0.000 0.836 326 N CB 1.625 39.953 38.487 -0.265 0.000 1.269 326 N HN 0.473 nan 8.380 nan 0.000 0.486 327 F N 1.153 121.045 119.950 -0.097 0.000 2.391 327 F HA 0.264 4.792 4.527 0.000 0.000 0.359 327 F C 0.842 176.653 175.800 0.018 0.000 1.122 327 F CA -0.509 57.521 58.000 0.050 0.000 1.120 327 F CB 0.770 39.866 39.000 0.160 0.000 1.142 327 F HN 0.337 nan 8.300 nan 0.000 0.483 328 N N 5.865 124.648 118.700 0.139 0.000 2.716 328 N HA 0.277 5.017 4.740 0.000 0.000 0.253 328 N C -1.242 174.339 175.510 0.118 0.000 1.170 328 N CA -0.366 52.752 53.050 0.114 0.000 0.807 328 N CB 0.589 39.107 38.487 0.053 0.000 1.183 328 N HN 0.532 nan 8.380 nan 0.000 0.524 329 M N 3.425 123.113 119.600 0.146 0.000 2.206 329 M HA 0.281 4.761 4.480 0.000 0.000 0.353 329 M C -0.861 175.480 176.300 0.069 0.000 1.242 329 M CA -0.533 54.836 55.300 0.115 0.000 1.179 329 M CB 1.001 33.686 32.600 0.143 0.000 1.374 329 M HN 0.032 nan 8.290 nan 0.000 0.427 330 V N 2.527 122.470 119.914 0.049 0.000 2.443 330 V HA 0.846 4.966 4.120 0.000 0.000 0.293 330 V C -0.199 175.882 176.094 -0.022 0.000 1.021 330 V CA -0.635 61.682 62.300 0.028 0.000 0.848 330 V CB 1.391 33.257 31.823 0.072 0.000 0.998 330 V HN 0.912 nan 8.190 nan 0.000 0.424 331 A N 5.215 128.002 122.820 -0.055 0.000 2.486 331 A HA 0.938 5.258 4.320 0.000 0.000 0.289 331 A C -1.063 176.447 177.584 -0.122 0.000 1.176 331 A CA -0.726 51.258 52.037 -0.088 0.000 0.757 331 A CB 1.568 20.516 19.000 -0.087 0.000 1.337 331 A HN 0.575 nan 8.150 nan 0.000 0.423 332 I N 1.454 121.938 120.570 -0.144 0.000 2.312 332 I HA 0.455 4.625 4.170 0.000 0.000 0.290 332 I C 0.270 176.280 176.117 -0.179 0.000 1.008 332 I CA 0.233 61.435 61.300 -0.164 0.000 1.226 332 I CB 0.142 38.040 38.000 -0.171 0.000 1.371 332 I HN 0.842 nan 8.210 nan 0.000 0.468 333 D N 4.311 124.618 120.400 -0.156 0.000 2.350 333 D HA 0.278 4.918 4.640 0.000 0.000 0.245 333 D C 0.449 176.655 176.300 -0.158 0.000 1.036 333 D CA -0.714 53.187 54.000 -0.165 0.000 0.848 333 D CB 1.181 41.916 40.800 -0.108 0.000 1.307 333 D HN 0.709 nan 8.370 nan 0.000 0.469 334 N N 0.595 119.157 118.700 -0.230 0.000 2.696 334 N HA -0.239 4.501 4.740 0.000 0.000 0.271 334 N C -0.206 175.322 175.510 0.029 0.000 0.997 334 N CA 0.633 53.578 53.050 -0.176 0.000 0.801 334 N CB -1.075 37.444 38.487 0.054 0.000 0.913 334 N HN 0.766 nan 8.380 nan 0.000 0.557 335 F N -3.345 116.563 119.950 -0.070 0.000 2.890 335 F HA -0.328 4.199 4.527 0.000 0.000 0.346 335 F C 1.045 176.793 175.800 -0.086 0.000 0.660 335 F CA 1.336 59.293 58.000 -0.072 0.000 1.091 335 F CB -2.430 36.541 39.000 -0.049 0.000 1.535 335 F HN 0.388 nan 8.300 nan 0.000 0.314 336 T N -3.241 111.326 114.554 0.021 0.000 2.906 336 T HA 0.726 5.076 4.350 0.000 0.000 0.295 336 T C -3.110 171.503 174.700 -0.144 0.000 1.075 336 T CA -2.511 59.561 62.100 -0.047 0.000 1.005 336 T CB 3.302 72.166 68.868 -0.006 0.000 1.136 336 T HN -0.264 nan 8.240 nan 0.000 0.498 337 P HA 0.367 nan 4.420 nan 0.000 0.271 337 P C -0.669 176.494 177.300 -0.229 0.000 1.220 337 P CA -0.370 62.492 63.100 -0.397 0.000 0.768 337 P CB 0.390 31.467 31.700 -1.038 0.000 0.848 338 R N 2.431 122.854 120.500 -0.128 0.000 2.673 338 R HA 0.323 4.664 4.340 0.000 0.000 0.281 338 R C -0.926 175.379 176.300 0.008 0.000 0.991 338 R CA -0.754 55.325 56.100 -0.035 0.000 0.896 338 R CB 1.941 32.223 30.300 -0.030 0.000 1.201 338 R HN 0.475 nan 8.270 nan 0.000 0.457 339 Q N 2.671 122.503 119.800 0.053 0.000 2.235 339 Q HA 0.540 4.881 4.340 0.000 0.000 0.250 339 Q C -1.026 175.000 176.000 0.042 0.000 0.909 339 Q CA -0.634 55.208 55.803 0.065 0.000 0.910 339 Q CB 1.510 30.303 28.738 0.092 0.000 1.223 339 Q HN 0.484 nan 8.270 nan 0.000 0.432 340 V N -0.407 119.531 119.914 0.040 0.000 3.178 340 V HA 0.973 5.093 4.120 0.000 0.000 0.302 340 V C -0.644 175.463 176.094 0.022 0.000 1.262 340 V CA -0.457 61.855 62.300 0.019 0.000 1.030 340 V CB 1.530 33.350 31.823 -0.006 0.000 1.074 340 V HN 0.819 nan 8.190 nan 0.000 0.438 341 G N -0.436 108.364 108.800 -0.000 0.000 2.714 341 G HA2 0.783 4.743 3.960 0.000 0.000 0.292 341 G HA3 0.783 4.743 3.960 0.000 0.000 0.292 341 G C 0.906 175.754 174.900 -0.087 0.000 1.308 341 G CA -0.039 45.050 45.100 -0.018 0.000 0.964 341 G HN 2.026 nan 8.290 nan 0.000 0.484 342 I N -0.390 120.066 120.570 -0.190 0.000 2.191 342 I HA -0.190 3.981 4.170 0.000 0.000 0.248 342 I C 2.716 178.760 176.117 -0.121 0.000 1.061 342 I CA 3.050 64.188 61.300 -0.270 0.000 1.329 342 I CB -1.380 36.425 38.000 -0.324 0.000 1.024 342 I HN 0.401 nan 8.210 nan 0.000 0.423 343 V N 0.454 120.339 119.914 -0.049 0.000 2.216 343 V HA -0.182 3.938 4.120 0.000 0.000 0.243 343 V C 0.766 176.855 176.094 -0.009 0.000 1.044 343 V CA 2.964 65.259 62.300 -0.008 0.000 0.995 343 V CB -1.533 30.300 31.823 0.017 0.000 0.633 343 V HN 0.531 nan 8.190 nan 0.000 0.446 344 P HA -0.154 nan 4.420 nan 0.000 0.215 344 P C 1.748 179.035 177.300 -0.022 0.000 1.157 344 P CA 2.738 65.831 63.100 -0.011 0.000 0.874 344 P CB -0.276 31.417 31.700 -0.013 0.000 0.790 345 I N -1.313 119.227 120.570 -0.049 0.000 2.335 345 I HA -0.200 3.970 4.170 0.000 0.000 0.251 345 I C 2.426 178.518 176.117 -0.042 0.000 1.129 345 I CA 1.733 62.993 61.300 -0.067 0.000 1.402 345 I CB -1.946 35.982 38.000 -0.120 0.000 1.069 345 I HN -0.075 nan 8.210 nan 0.000 0.424 346 L N 0.382 121.583 121.223 -0.037 0.000 2.007 346 L HA -0.125 4.215 4.340 0.000 0.000 0.205 346 L C 3.324 180.253 176.870 0.098 0.000 1.073 346 L CA 1.724 56.574 54.840 0.018 0.000 0.744 346 L CB -0.816 41.245 42.059 0.002 0.000 0.898 346 L HN 0.556 nan 8.230 nan 0.000 0.435 347 S N 0.018 115.754 115.700 0.060 0.000 2.359 347 S HA -0.254 4.216 4.470 0.000 0.000 0.224 347 S C 2.250 176.888 174.600 0.064 0.000 1.035 347 S CA 2.298 60.536 58.200 0.063 0.000 1.018 347 S CB -0.868 62.355 63.200 0.038 0.000 0.876 347 S HN 0.503 nan 8.310 nan 0.000 0.448 348 S N -0.129 115.599 115.700 0.046 0.000 2.370 348 S HA -0.077 4.393 4.470 0.000 0.000 0.226 348 S C 1.883 176.517 174.600 0.057 0.000 1.033 348 S CA 1.823 60.036 58.200 0.021 0.000 1.011 348 S CB -0.700 62.488 63.200 -0.020 0.000 0.852 348 S HN 0.684 nan 8.310 nan 0.000 0.457 349 Y N 1.547 121.831 120.300 -0.026 0.000 2.070 349 Y HA -0.151 4.399 4.550 0.000 0.000 0.280 349 Y C 2.071 177.998 175.900 0.045 0.000 1.148 349 Y CA 1.588 59.690 58.100 0.003 0.000 1.125 349 Y CB -0.558 37.888 38.460 -0.024 0.000 0.975 349 Y HN 0.329 nan 8.280 nan 0.000 0.492 350 I N 0.118 120.710 120.570 0.036 0.000 2.087 350 I HA -0.457 3.713 4.170 0.000 0.000 0.240 350 I C 2.639 178.698 176.117 -0.097 0.000 1.054 350 I CA 1.761 63.038 61.300 -0.038 0.000 1.311 350 I CB -0.811 37.254 38.000 0.108 0.000 1.024 350 I HN 0.419 nan 8.210 nan 0.000 0.402 351 A N -0.624 122.183 122.820 -0.023 0.000 1.940 351 A HA -0.307 4.013 4.320 0.000 0.000 0.219 351 A C 2.277 179.813 177.584 -0.080 0.000 1.176 351 A CA 1.938 53.955 52.037 -0.033 0.000 0.631 351 A CB -1.138 17.863 19.000 0.002 0.000 0.814 351 A HN 0.626 nan 8.150 nan 0.000 0.446 352 H N -0.672 118.276 119.070 -0.202 0.000 2.293 352 H HA -0.098 4.458 4.556 0.000 0.000 0.300 352 H C 2.174 177.332 175.328 -0.284 0.000 1.082 352 H CA 1.453 57.360 56.048 -0.235 0.000 1.308 352 H CB -0.013 29.599 29.762 -0.251 0.000 1.375 352 H HN 0.254 nan 8.280 nan 0.000 0.495 353 R N 0.890 121.078 120.500 -0.519 0.000 2.105 353 R HA -0.134 4.206 4.340 0.000 0.000 0.239 353 R C 2.576 178.654 176.300 -0.370 0.000 1.135 353 R CA 0.998 56.788 56.100 -0.517 0.000 0.967 353 R CB -0.803 29.199 30.300 -0.497 0.000 0.861 353 R HN 0.472 nan 8.270 nan 0.000 0.442 354 R N 0.979 121.293 120.500 -0.310 0.000 2.082 354 R HA -0.142 4.198 4.340 0.000 0.000 0.234 354 R C 1.877 178.028 176.300 -0.247 0.000 1.136 354 R CA 1.550 57.472 56.100 -0.295 0.000 0.935 354 R CB -0.049 30.080 30.300 -0.286 0.000 0.842 354 R HN 0.100 nan 8.270 nan 0.000 0.430 355 E N 0.186 120.255 120.200 -0.218 0.000 2.085 355 E HA -0.157 4.193 4.350 0.000 0.000 0.194 355 E C 2.103 178.581 176.600 -0.203 0.000 0.994 355 E CA 1.211 57.507 56.400 -0.173 0.000 0.801 355 E CB -0.257 29.369 29.700 -0.123 0.000 0.743 355 E HN 0.227 nan 8.360 nan 0.000 0.453 356 V N 1.622 121.347 119.914 -0.314 0.000 2.255 356 V HA -0.262 3.858 4.120 0.000 0.000 0.247 356 V C 2.462 178.435 176.094 -0.202 0.000 1.051 356 V CA 1.582 63.701 62.300 -0.302 0.000 1.018 356 V CB -0.424 31.134 31.823 -0.442 0.000 0.641 356 V HN 0.210 nan 8.190 nan 0.000 0.445 357 I N -0.685 119.762 120.570 -0.206 0.000 2.127 357 I HA -0.283 3.887 4.170 0.000 0.000 0.241 357 I C 2.372 178.422 176.117 -0.112 0.000 1.075 357 I CA 1.643 62.854 61.300 -0.149 0.000 1.334 357 I CB -0.332 37.569 38.000 -0.164 0.000 1.040 357 I HN 0.269 nan 8.210 nan 0.000 0.405 358 L N 0.485 121.632 121.223 -0.127 0.000 1.989 358 L HA -0.264 4.076 4.340 0.000 0.000 0.211 358 L C 2.896 179.734 176.870 -0.055 0.000 1.071 358 L CA 1.665 56.450 54.840 -0.091 0.000 0.749 358 L CB -0.861 41.138 42.059 -0.099 0.000 0.890 358 L HN 0.274 nan 8.230 nan 0.000 0.431 359 A N -0.227 122.555 122.820 -0.064 0.000 1.908 359 A HA -0.265 4.055 4.320 0.000 0.000 0.218 359 A C 2.464 180.054 177.584 0.010 0.000 1.181 359 A CA 1.887 53.907 52.037 -0.029 0.000 0.627 359 A CB -0.670 18.298 19.000 -0.053 0.000 0.818 359 A HN 0.354 nan 8.150 nan 0.000 0.445 360 R N -0.037 120.450 120.500 -0.021 0.000 2.073 360 R HA -0.117 4.223 4.340 0.000 0.000 0.234 360 R C 2.286 178.639 176.300 0.089 0.000 1.134 360 R CA 1.992 58.103 56.100 0.018 0.000 0.952 360 R CB -0.456 29.826 30.300 -0.030 0.000 0.850 360 R HN 0.512 nan 8.270 nan 0.000 0.433 361 S N 0.591 116.309 115.700 0.031 0.000 2.356 361 S HA -0.100 4.370 4.470 0.000 0.000 0.223 361 S C 1.905 176.528 174.600 0.038 0.000 1.032 361 S CA 1.200 59.416 58.200 0.027 0.000 1.005 361 S CB -0.284 62.910 63.200 -0.011 0.000 0.867 361 S HN 0.399 nan 8.310 nan 0.000 0.449 362 R N -0.119 120.403 120.500 0.037 0.000 2.103 362 R HA -0.140 4.200 4.340 0.000 0.000 0.242 362 R C 2.094 178.431 176.300 0.061 0.000 1.142 362 R CA 1.767 57.887 56.100 0.034 0.000 0.960 362 R CB -0.468 29.851 30.300 0.032 0.000 0.858 362 R HN 0.439 nan 8.270 nan 0.000 0.439 363 F N 1.783 121.712 119.950 -0.035 0.000 2.102 363 F HA -0.209 4.319 4.527 0.000 0.000 0.298 363 F C 1.839 177.623 175.800 -0.027 0.000 1.105 363 F CA 1.661 59.642 58.000 -0.031 0.000 1.239 363 F CB -0.153 38.828 39.000 -0.032 0.000 0.991 363 F HN -0.060 nan 8.300 nan 0.000 0.474 364 D N 0.317 120.747 120.400 0.049 0.000 2.117 364 D HA -0.184 4.456 4.640 0.000 0.000 0.198 364 D C 2.180 178.415 176.300 -0.109 0.000 0.982 364 D CA 1.259 55.232 54.000 -0.045 0.000 0.828 364 D CB -0.311 40.524 40.800 0.058 0.000 0.967 364 D HN 0.309 nan 8.370 nan 0.000 0.464 365 K N 0.951 121.309 120.400 -0.070 0.000 2.002 365 K HA -0.212 4.108 4.320 0.000 0.000 0.209 365 K C 2.275 178.813 176.600 -0.103 0.000 1.048 365 K CA 2.206 58.452 56.287 -0.068 0.000 0.930 365 K CB -0.115 32.360 32.500 -0.042 0.000 0.714 365 K HN 0.074 nan 8.250 nan 0.000 0.438 366 E N 1.753 121.871 120.200 -0.136 0.000 2.049 366 E HA -0.313 4.037 4.350 0.000 0.000 0.198 366 E C 1.891 178.377 176.600 -0.190 0.000 1.007 366 E CA 2.072 58.379 56.400 -0.155 0.000 0.809 366 E CB -0.769 28.826 29.700 -0.175 0.000 0.749 366 E HN 0.528 nan 8.360 nan 0.000 0.450 367 K N -0.175 120.044 120.400 -0.302 0.000 2.074 367 K HA -0.119 4.201 4.320 0.000 0.000 0.209 367 K C 2.485 178.998 176.600 -0.145 0.000 1.048 367 K CA 1.469 57.592 56.287 -0.273 0.000 0.926 367 K CB -0.419 31.856 32.500 -0.375 0.000 0.713 367 K HN 0.383 nan 8.250 nan 0.000 0.444 368 A N 1.438 124.188 122.820 -0.117 0.000 1.845 368 A HA -0.210 4.111 4.320 0.000 0.000 0.215 368 A C 1.851 179.410 177.584 -0.042 0.000 1.195 368 A CA 1.904 53.903 52.037 -0.064 0.000 0.616 368 A CB -0.660 18.311 19.000 -0.050 0.000 0.832 368 A HN 0.516 nan 8.150 nan 0.000 0.443 369 E N -0.050 120.123 120.200 -0.046 0.000 2.171 369 E HA -0.186 4.165 4.350 0.000 0.000 0.197 369 E C 2.340 178.940 176.600 -0.000 0.000 0.997 369 E CA 1.748 58.135 56.400 -0.022 0.000 0.810 369 E CB -0.345 29.332 29.700 -0.038 0.000 0.738 369 E HN 0.658 nan 8.360 nan 0.000 0.467 370 K N 1.432 121.815 120.400 -0.028 0.000 2.025 370 K HA -0.089 4.231 4.320 0.000 0.000 0.207 370 K C 1.998 178.622 176.600 0.040 0.000 1.049 370 K CA 1.617 57.902 56.287 -0.003 0.000 0.933 370 K CB -0.595 31.877 32.500 -0.047 0.000 0.714 370 K HN -0.050 nan 8.250 nan 0.000 0.438 371 R N 0.443 120.947 120.500 0.006 0.000 2.096 371 R HA 0.113 4.453 4.340 0.000 0.000 0.235 371 R C 2.179 178.494 176.300 0.024 0.000 1.127 371 R CA 1.332 57.437 56.100 0.009 0.000 0.968 371 R CB -0.768 29.526 30.300 -0.010 0.000 0.861 371 R HN 0.490 nan 8.270 nan 0.000 0.440 372 L N -0.325 120.916 121.223 0.031 0.000 2.012 372 L HA -0.240 4.100 4.340 0.000 0.000 0.210 372 L C 2.185 179.094 176.870 0.065 0.000 1.073 372 L CA 2.197 57.059 54.840 0.037 0.000 0.748 372 L CB -0.497 41.584 42.059 0.035 0.000 0.891 372 L HN 0.416 nan 8.230 nan 0.000 0.431 373 H N -0.112 118.955 119.070 -0.005 0.000 2.352 373 H HA -0.198 4.358 4.556 0.000 0.000 0.299 373 H C 2.109 177.449 175.328 0.019 0.000 1.097 373 H CA 2.243 58.295 56.048 0.008 0.000 1.311 373 H CB -0.087 29.677 29.762 0.003 0.000 1.377 373 H HN 0.312 nan 8.280 nan 0.000 0.504 374 I N -0.859 119.727 120.570 0.027 0.000 2.252 374 I HA -0.242 3.928 4.170 0.000 0.000 0.245 374 I C 2.270 178.358 176.117 -0.049 0.000 1.102 374 I CA 0.922 62.203 61.300 -0.033 0.000 1.385 374 I CB -0.168 37.832 38.000 0.001 0.000 1.064 374 I HN 0.163 nan 8.210 nan 0.000 0.414 375 V N 0.939 120.839 119.914 -0.024 0.000 2.295 375 V HA -0.294 3.826 4.120 0.000 0.000 0.246 375 V C 2.335 178.414 176.094 -0.025 0.000 1.049 375 V CA 2.017 64.305 62.300 -0.020 0.000 1.024 375 V CB -0.702 31.117 31.823 -0.008 0.000 0.648 375 V HN 0.451 nan 8.190 nan 0.000 0.447 376 E N 0.307 120.485 120.200 -0.036 0.000 2.097 376 E HA -0.211 4.139 4.350 0.000 0.000 0.196 376 E C 2.308 178.894 176.600 -0.023 0.000 1.000 376 E CA 1.425 57.803 56.400 -0.037 0.000 0.804 376 E CB -0.578 29.090 29.700 -0.052 0.000 0.740 376 E HN 0.658 nan 8.360 nan 0.000 0.454 377 G N 1.355 110.134 108.800 -0.035 0.000 2.421 377 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 377 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 377 G C 1.581 176.540 174.900 0.099 0.000 1.171 377 G CA 0.425 45.587 45.100 0.104 0.000 0.775 377 G HN 0.084 nan 8.290 nan 0.000 0.543 378 L N 0.021 121.245 121.223 0.000 0.000 2.081 378 L HA -0.122 4.218 4.340 0.000 0.000 0.212 378 L C 2.880 179.752 176.870 0.002 0.000 1.080 378 L CA 0.866 55.694 54.840 -0.021 0.000 0.754 378 L CB -0.381 41.658 42.059 -0.033 0.000 0.893 378 L HN 0.247 nan 8.230 nan 0.000 0.433 379 I N -0.704 119.871 120.570 0.009 0.000 2.142 379 I HA -0.316 3.854 4.170 0.000 0.000 0.240 379 I C 2.855 178.982 176.117 0.017 0.000 1.078 379 I CA 1.291 62.594 61.300 0.006 0.000 1.343 379 I CB -0.272 37.727 38.000 -0.001 0.000 1.046 379 I HN 0.208 nan 8.210 nan 0.000 0.405 380 R N 0.093 120.617 120.500 0.041 0.000 2.083 380 R HA -0.154 4.186 4.340 0.000 0.000 0.237 380 R C 2.287 178.628 176.300 0.068 0.000 1.137 380 R CA 1.421 57.543 56.100 0.035 0.000 0.951 380 R CB -0.653 29.649 30.300 0.004 0.000 0.851 380 R HN 0.238 nan 8.270 nan 0.000 0.434 381 V N 1.635 121.639 119.914 0.150 0.000 2.453 381 V HA -0.268 3.852 4.120 0.000 0.000 0.252 381 V C 2.269 178.357 176.094 -0.011 0.000 1.068 381 V CA 1.696 64.045 62.300 0.082 0.000 1.070 381 V CB -0.380 31.422 31.823 -0.035 0.000 0.664 381 V HN 0.311 nan 8.190 nan 0.000 0.461 382 I N 0.647 121.211 120.570 -0.009 0.000 2.226 382 I HA -0.224 3.946 4.170 0.000 0.000 0.245 382 I C 2.631 178.734 176.117 -0.023 0.000 1.100 382 I CA 1.828 63.116 61.300 -0.021 0.000 1.374 382 I CB -0.483 37.509 38.000 -0.014 0.000 1.057 382 I HN 0.514 nan 8.210 nan 0.000 0.413 383 S N 1.449 117.137 115.700 -0.021 0.000 2.469 383 S HA -0.115 4.355 4.470 0.000 0.000 0.238 383 S C 1.564 176.141 174.600 -0.038 0.000 0.998 383 S CA 0.991 59.176 58.200 -0.025 0.000 0.957 383 S CB -0.568 62.619 63.200 -0.022 0.000 0.764 383 S HN 0.668 nan 8.310 nan 0.000 0.514 384 I N -2.882 117.649 120.570 -0.064 0.000 4.102 384 I HA 0.380 4.550 4.170 0.000 0.000 0.325 384 I C 1.454 177.512 176.117 -0.097 0.000 1.471 384 I CA -0.511 60.728 61.300 -0.101 0.000 1.133 384 I CB -0.185 37.679 38.000 -0.226 0.000 1.184 384 I HN 0.098 nan 8.210 nan 0.000 0.451 385 L N 1.591 122.774 121.223 -0.066 0.000 2.058 385 L HA -0.306 4.034 4.340 0.000 0.000 0.226 385 L C 2.254 179.095 176.870 -0.049 0.000 1.089 385 L CA 2.346 57.151 54.840 -0.059 0.000 0.799 385 L CB -0.354 41.681 42.059 -0.040 0.000 0.900 385 L HN 0.442 nan 8.230 nan 0.000 0.442 386 D N -0.627 119.755 120.400 -0.031 0.000 2.092 386 D HA -0.209 4.431 4.640 0.000 0.000 0.193 386 D C 1.994 178.292 176.300 -0.003 0.000 0.994 386 D CA 1.571 55.563 54.000 -0.014 0.000 0.828 386 D CB -0.088 40.710 40.800 -0.004 0.000 0.963 386 D HN 0.419 nan 8.370 nan 0.000 0.450 387 E N 0.417 120.617 120.200 -0.000 0.000 2.058 387 E HA -0.116 4.234 4.350 0.000 0.000 0.194 387 E C 2.355 178.980 176.600 0.041 0.000 0.997 387 E CA 0.354 56.781 56.400 0.045 0.000 0.801 387 E CB -0.485 29.271 29.700 0.095 0.000 0.746 387 E HN 0.079 nan 8.360 nan 0.000 0.450 388 V N 0.929 120.817 119.914 -0.044 0.000 2.295 388 V HA -0.261 3.859 4.120 0.000 0.000 0.246 388 V C 2.194 178.282 176.094 -0.011 0.000 1.049 388 V CA 1.677 63.953 62.300 -0.040 0.000 1.024 388 V CB -0.433 31.316 31.823 -0.123 0.000 0.648 388 V HN 0.260 nan 8.190 nan 0.000 0.447 389 I N 0.232 120.787 120.570 -0.026 0.000 2.163 389 I HA -0.282 3.888 4.170 0.000 0.000 0.243 389 I C 2.673 178.790 176.117 -0.000 0.000 1.085 389 I CA 1.604 62.891 61.300 -0.021 0.000 1.347 389 I CB -0.616 37.370 38.000 -0.024 0.000 1.044 389 I HN 0.314 nan 8.210 nan 0.000 0.408 390 A N 0.714 123.542 122.820 0.013 0.000 1.908 390 A HA -0.243 4.077 4.320 0.000 0.000 0.218 390 A C 2.368 179.972 177.584 0.034 0.000 1.181 390 A CA 1.783 53.834 52.037 0.023 0.000 0.627 390 A CB -0.896 18.122 19.000 0.030 0.000 0.818 390 A HN 0.509 nan 8.150 nan 0.000 0.445 391 L N -0.237 121.020 121.223 0.056 0.000 2.056 391 L HA -0.154 4.186 4.340 0.000 0.000 0.207 391 L C 2.808 179.703 176.870 0.042 0.000 1.078 391 L CA 1.819 56.701 54.840 0.070 0.000 0.749 391 L CB -0.375 41.767 42.059 0.138 0.000 0.901 391 L HN 0.431 nan 8.230 nan 0.000 0.433 392 I N -0.441 120.144 120.570 0.024 0.000 2.163 392 I HA -0.328 3.842 4.170 0.000 0.000 0.243 392 I C 2.628 178.746 176.117 0.002 0.000 1.085 392 I CA 2.419 63.721 61.300 0.003 0.000 1.347 392 I CB -1.316 36.671 38.000 -0.021 0.000 1.044 392 I HN 0.386 nan 8.210 nan 0.000 0.408 393 R N 0.435 120.936 120.500 0.003 0.000 2.091 393 R HA -0.093 4.247 4.340 0.000 0.000 0.238 393 R C 2.628 178.932 176.300 0.006 0.000 1.136 393 R CA 1.484 57.585 56.100 0.002 0.000 0.959 393 R CB -0.519 29.782 30.300 0.003 0.000 0.856 393 R HN 0.709 nan 8.270 nan 0.000 0.437 394 A N 0.847 123.675 122.820 0.013 0.000 1.908 394 A HA -0.103 4.217 4.320 0.000 0.000 0.218 394 A C 1.379 178.969 177.584 0.011 0.000 1.181 394 A CA 1.200 53.245 52.037 0.014 0.000 0.627 394 A CB -0.380 18.632 19.000 0.020 0.000 0.818 394 A HN 0.265 nan 8.150 nan 0.000 0.445 395 S N -1.732 113.975 115.700 0.012 0.000 2.731 395 S HA 0.361 4.831 4.470 0.000 0.000 0.249 395 S C 1.484 176.086 174.600 0.004 0.000 1.390 395 S CA 0.601 58.806 58.200 0.009 0.000 0.964 395 S CB 0.214 63.419 63.200 0.009 0.000 0.965 395 S HN 0.778 nan 8.310 nan 0.000 0.579 396 E N -0.333 119.869 120.200 0.003 0.000 2.414 396 E HA 0.211 4.561 4.350 0.000 0.000 0.208 396 E C 0.210 176.809 176.600 -0.001 0.000 0.820 396 E CA 0.654 57.055 56.400 0.001 0.000 1.143 396 E CB -0.274 29.427 29.700 0.001 0.000 1.150 396 E HN 0.760 nan 8.360 nan 0.000 0.540 397 N N -2.146 116.553 118.700 -0.002 0.000 3.204 397 N HA 0.209 4.949 4.740 0.000 0.000 0.285 397 N C 0.409 175.915 175.510 -0.006 0.000 1.536 397 N CA -0.061 52.987 53.050 -0.004 0.000 0.832 397 N CB 1.349 39.834 38.487 -0.003 0.000 1.645 397 N HN 0.011 nan 8.380 nan 0.000 0.586 398 K N -0.611 119.784 120.400 -0.009 0.000 2.001 398 K HA -0.005 4.315 4.320 0.000 0.000 0.208 398 K C 1.715 178.309 176.600 -0.009 0.000 1.048 398 K CA 1.631 57.911 56.287 -0.013 0.000 0.932 398 K CB -0.729 31.762 32.500 -0.016 0.000 0.715 398 K HN 0.568 nan 8.250 nan 0.000 0.437 399 A N 1.206 124.023 122.820 -0.005 0.000 1.940 399 A HA -0.241 4.079 4.320 0.000 0.000 0.219 399 A C 1.842 179.428 177.584 0.003 0.000 1.176 399 A CA 2.250 54.286 52.037 -0.001 0.000 0.631 399 A CB -0.863 18.137 19.000 0.001 0.000 0.814 399 A HN 0.608 nan 8.150 nan 0.000 0.446 400 D N -0.445 119.957 120.400 0.003 0.000 2.117 400 D HA -0.024 4.616 4.640 0.000 0.000 0.197 400 D C 2.122 178.429 176.300 0.012 0.000 0.987 400 D CA 1.584 55.588 54.000 0.007 0.000 0.829 400 D CB -0.223 40.581 40.800 0.006 0.000 0.961 400 D HN 0.349 nan 8.370 nan 0.000 0.460 401 A N 0.616 123.440 122.820 0.007 0.000 1.883 401 A HA -0.235 4.085 4.320 0.000 0.000 0.217 401 A C 2.091 179.684 177.584 0.015 0.000 1.186 401 A CA 1.836 53.879 52.037 0.010 0.000 0.624 401 A CB -0.555 18.442 19.000 -0.005 0.000 0.822 401 A HN 0.226 nan 8.150 nan 0.000 0.444 402 K N -0.547 119.855 120.400 0.004 0.000 2.103 402 K HA -0.155 4.165 4.320 0.000 0.000 0.207 402 K C 2.334 178.955 176.600 0.036 0.000 1.048 402 K CA 1.771 58.063 56.287 0.008 0.000 0.930 402 K CB -0.349 32.151 32.500 0.000 0.000 0.716 402 K HN 0.664 nan 8.250 nan 0.000 0.444 403 E N 1.961 122.180 120.200 0.032 0.000 2.047 403 E HA -0.187 4.163 4.350 0.000 0.000 0.191 403 E C 1.721 178.351 176.600 0.051 0.000 0.987 403 E CA 1.531 57.953 56.400 0.037 0.000 0.799 403 E CB -0.777 28.937 29.700 0.024 0.000 0.752 403 E HN 0.296 nan 8.360 nan 0.000 0.449 404 N N 0.399 119.128 118.700 0.049 0.000 2.104 404 N HA -0.086 4.654 4.740 0.000 0.000 0.190 404 N C 2.014 177.591 175.510 0.112 0.000 1.024 404 N CA 1.473 54.557 53.050 0.058 0.000 0.853 404 N CB -0.353 38.165 38.487 0.052 0.000 1.008 404 N HN 0.434 nan 8.380 nan 0.000 0.424 405 L N 1.283 122.600 121.223 0.156 0.000 2.012 405 L HA -0.212 4.128 4.340 0.000 0.000 0.210 405 L C 2.802 179.881 176.870 0.348 0.000 1.073 405 L CA 2.052 57.075 54.840 0.305 0.000 0.748 405 L CB -0.724 41.435 42.059 0.167 0.000 0.891 405 L HN 0.262 nan 8.230 nan 0.000 0.431 406 K N 0.108 120.636 120.400 0.213 0.000 2.025 406 K HA -0.029 4.291 4.320 0.000 0.000 0.207 406 K C 2.170 178.827 176.600 0.096 0.000 1.049 406 K CA 1.843 58.232 56.287 0.171 0.000 0.933 406 K CB -1.761 30.809 32.500 0.118 0.000 0.714 406 K HN 0.309 nan 8.250 nan 0.000 0.438 407 V N 0.518 120.465 119.914 0.056 0.000 2.307 407 V HA -0.154 3.966 4.120 0.000 0.000 0.245 407 V C 2.579 178.648 176.094 -0.042 0.000 1.045 407 V CA 2.850 65.154 62.300 0.006 0.000 1.024 407 V CB -0.666 31.155 31.823 -0.004 0.000 0.651 407 V HN 0.457 nan 8.190 nan 0.000 0.449 408 S N -0.913 114.745 115.700 -0.071 0.000 2.336 408 S HA -0.091 4.379 4.470 0.000 0.000 0.214 408 S C 1.878 176.252 174.600 -0.377 0.000 1.032 408 S CA 1.818 59.854 58.200 -0.273 0.000 1.001 408 S CB -0.424 62.544 63.200 -0.387 0.000 0.953 408 S HN 0.793 nan 8.310 nan 0.000 0.430 409 Y N 1.280 121.596 120.300 0.027 0.000 2.457 409 Y HA 0.209 4.759 4.550 0.000 0.000 0.263 409 Y C 0.382 176.134 175.900 -0.248 0.000 1.164 409 Y CA -0.300 57.739 58.100 -0.101 0.000 1.274 409 Y CB -0.098 38.325 38.460 -0.062 0.000 1.097 409 Y HN 0.128 nan 8.280 nan 0.000 0.523 410 D N -1.425 118.974 120.400 -0.002 0.000 3.059 410 D HA -0.227 4.413 4.640 0.000 0.000 0.220 410 D C -0.060 176.218 176.300 -0.037 0.000 1.169 410 D CA 0.654 54.637 54.000 -0.028 0.000 0.902 410 D CB -1.708 39.052 40.800 -0.066 0.000 1.116 410 D HN 0.169 nan 8.370 nan 0.000 0.417 411 F N 0.500 120.494 119.950 0.073 0.000 2.579 411 F HA 0.149 4.676 4.527 0.000 0.000 0.311 411 F C 2.261 178.091 175.800 0.051 0.000 1.272 411 F CA 0.781 58.805 58.000 0.040 0.000 1.335 411 F CB 0.093 39.114 39.000 0.034 0.000 1.191 411 F HN -0.063 nan 8.300 nan 0.000 0.575 412 T N -2.458 112.278 114.554 0.303 0.000 2.898 412 T HA 0.323 4.673 4.350 0.000 0.000 0.283 412 T C 0.840 175.639 174.700 0.165 0.000 1.059 412 T CA -0.225 62.008 62.100 0.222 0.000 0.958 412 T CB 1.103 70.161 68.868 0.316 0.000 1.594 412 T HN 0.520 nan 8.240 nan 0.000 0.598 413 E N 0.849 121.123 120.200 0.124 0.000 2.008 413 E HA -0.140 4.211 4.350 0.000 0.000 0.191 413 E C 2.078 178.720 176.600 0.069 0.000 0.986 413 E CA 1.605 58.051 56.400 0.076 0.000 0.807 413 E CB -0.517 29.214 29.700 0.051 0.000 0.766 413 E HN 0.697 nan 8.360 nan 0.000 0.450 414 E N 0.850 121.105 120.200 0.092 0.000 2.130 414 E HA -0.284 4.066 4.350 0.000 0.000 0.196 414 E C 2.148 178.795 176.600 0.079 0.000 0.998 414 E CA 1.481 57.935 56.400 0.089 0.000 0.806 414 E CB -0.544 29.228 29.700 0.121 0.000 0.738 414 E HN 0.513 nan 8.360 nan 0.000 0.459 415 Q N 0.578 120.441 119.800 0.106 0.000 2.046 415 Q HA -0.014 4.327 4.340 0.000 0.000 0.200 415 Q C 2.346 178.281 176.000 -0.110 0.000 0.975 415 Q CA 1.526 57.333 55.803 0.006 0.000 0.836 415 Q CB -0.212 28.574 28.738 0.080 0.000 0.896 415 Q HN 0.400 nan 8.270 nan 0.000 0.428 416 A N 1.122 123.902 122.820 -0.066 0.000 1.883 416 A HA -0.282 4.038 4.320 0.000 0.000 0.217 416 A C 1.941 179.456 177.584 -0.114 0.000 1.186 416 A CA 1.872 53.829 52.037 -0.133 0.000 0.624 416 A CB -0.635 18.348 19.000 -0.030 0.000 0.822 416 A HN 0.386 nan 8.150 nan 0.000 0.444 417 E N 0.294 120.460 120.200 -0.056 0.000 2.058 417 E HA -0.130 4.220 4.350 0.000 0.000 0.194 417 E C 1.985 178.545 176.600 -0.067 0.000 0.997 417 E CA 1.943 58.314 56.400 -0.048 0.000 0.801 417 E CB -0.504 29.183 29.700 -0.020 0.000 0.746 417 E HN 0.473 nan 8.360 nan 0.000 0.450 418 A N 0.507 123.286 122.820 -0.069 0.000 1.933 418 A HA -0.142 4.178 4.320 0.000 0.000 0.218 418 A C 2.360 179.875 177.584 -0.113 0.000 1.175 418 A CA 1.594 53.584 52.037 -0.077 0.000 0.628 418 A CB -0.720 18.243 19.000 -0.063 0.000 0.814 418 A HN 0.393 nan 8.150 nan 0.000 0.444 419 I N -0.718 119.753 120.570 -0.165 0.000 2.113 419 I HA -0.213 3.957 4.170 0.000 0.000 0.238 419 I C 2.350 178.371 176.117 -0.160 0.000 1.070 419 I CA 1.318 62.493 61.300 -0.208 0.000 1.332 419 I CB -0.486 37.302 38.000 -0.355 0.000 1.044 419 I HN 0.144 nan 8.210 nan 0.000 0.402 420 V N 1.100 120.929 119.914 -0.140 0.000 2.490 420 V HA -0.256 3.864 4.120 0.000 0.000 0.250 420 V C 2.611 178.652 176.094 -0.088 0.000 1.061 420 V CA 2.441 64.679 62.300 -0.104 0.000 1.064 420 V CB -1.065 30.710 31.823 -0.080 0.000 0.670 420 V HN 0.663 nan 8.190 nan 0.000 0.461 421 T N -2.247 112.256 114.554 -0.085 0.000 3.072 421 T HA 0.052 4.402 4.350 0.000 0.000 0.266 421 T C 0.770 175.409 174.700 -0.102 0.000 1.127 421 T CA 0.063 62.116 62.100 -0.079 0.000 1.107 421 T CB -0.585 68.245 68.868 -0.064 0.000 0.910 421 T HN 0.285 nan 8.240 nan 0.000 0.513 422 L N 2.352 123.504 121.223 -0.118 0.000 2.640 422 L HA 0.022 4.362 4.340 0.000 0.000 0.280 422 L C 0.902 177.665 176.870 -0.179 0.000 1.229 422 L CA 0.070 54.821 54.840 -0.149 0.000 0.919 422 L CB 0.121 42.096 42.059 -0.140 0.000 1.168 422 L HN 0.409 nan 8.230 nan 0.000 0.496 423 Q N 2.233 121.872 119.800 -0.269 0.000 2.397 423 Q HA 0.145 4.485 4.340 0.000 0.000 0.193 423 Q C 1.088 176.903 176.000 -0.307 0.000 1.083 423 Q CA -0.532 55.086 55.803 -0.309 0.000 1.108 423 Q CB 0.771 29.224 28.738 -0.475 0.000 1.172 423 Q HN 0.593 nan 8.270 nan 0.000 0.617 424 L N -0.236 120.847 121.223 -0.232 0.000 2.095 424 L HA -0.138 4.202 4.340 0.000 0.000 0.204 424 L C 2.363 179.184 176.870 -0.083 0.000 1.080 424 L CA 0.956 55.724 54.840 -0.119 0.000 0.759 424 L CB -0.367 41.667 42.059 -0.043 0.000 0.914 424 L HN 0.782 nan 8.230 nan 0.000 0.439 425 Y N -0.674 119.616 120.300 -0.016 0.000 2.256 425 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 425 Y C 2.451 178.341 175.900 -0.016 0.000 1.155 425 Y CA 0.511 58.603 58.100 -0.014 0.000 1.203 425 Y CB -0.631 37.822 38.460 -0.012 0.000 0.980 425 Y HN -0.049 nan 8.280 nan 0.000 0.530 426 R N 1.305 121.684 120.500 -0.201 0.000 2.170 426 R HA -0.134 4.207 4.340 0.000 0.000 0.242 426 R C 2.091 178.395 176.300 0.005 0.000 1.145 426 R CA 1.265 57.340 56.100 -0.042 0.000 0.984 426 R CB -0.893 29.297 30.300 -0.184 0.000 0.869 426 R HN 0.528 nan 8.270 nan 0.000 0.455 427 L N 0.066 121.278 121.223 -0.018 0.000 2.353 427 L HA -0.119 4.221 4.340 0.000 0.000 0.220 427 L C 2.234 179.117 176.870 0.021 0.000 1.133 427 L CA 1.001 55.836 54.840 -0.009 0.000 0.798 427 L CB -0.562 41.485 42.059 -0.020 0.000 0.922 427 L HN 0.172 nan 8.230 nan 0.000 0.445 428 T N -0.254 114.335 114.554 0.058 0.000 2.881 428 T HA -0.131 4.219 4.350 0.000 0.000 0.270 428 T C 0.902 175.626 174.700 0.040 0.000 1.068 428 T CA 0.951 63.086 62.100 0.058 0.000 1.131 428 T CB -0.184 68.739 68.868 0.091 0.000 0.871 428 T HN 0.221 nan 8.240 nan 0.000 0.479 429 N N 0.825 119.550 118.700 0.042 0.000 2.540 429 N HA 0.182 4.923 4.740 0.000 0.000 0.275 429 N C -1.141 174.377 175.510 0.014 0.000 1.053 429 N CA -0.350 52.716 53.050 0.026 0.000 0.876 429 N CB 1.493 40.000 38.487 0.033 0.000 1.284 429 N HN -0.100 nan 8.380 nan 0.000 0.518 430 T N 1.288 115.845 114.554 0.005 0.000 3.255 430 T HA 0.121 4.471 4.350 0.000 0.000 0.243 430 T C -0.235 174.463 174.700 -0.003 0.000 1.057 430 T CA -0.498 61.601 62.100 -0.003 0.000 1.121 430 T CB -0.499 68.364 68.868 -0.007 0.000 1.104 430 T HN 0.451 nan 8.240 nan 0.000 0.571 431 D N 1.515 121.915 120.400 0.000 0.000 2.494 431 D HA 0.248 4.888 4.640 0.000 0.000 0.217 431 D C 1.500 177.799 176.300 -0.002 0.000 1.153 431 D CA -0.448 53.551 54.000 -0.000 0.000 0.954 431 D CB 0.346 41.147 40.800 0.002 0.000 1.034 431 D HN 0.004 nan 8.370 nan 0.000 0.518 432 V N 2.944 122.856 119.914 -0.004 0.000 2.353 432 V HA -0.372 3.748 4.120 0.000 0.000 0.260 432 V C 2.261 178.353 176.094 -0.003 0.000 1.091 432 V CA 1.861 64.159 62.300 -0.004 0.000 1.088 432 V CB -0.851 30.969 31.823 -0.005 0.000 0.672 432 V HN 0.519 nan 8.190 nan 0.000 0.455 433 V N -0.324 119.589 119.914 -0.002 0.000 2.244 433 V HA -0.218 3.902 4.120 0.000 0.000 0.244 433 V C 2.388 178.482 176.094 -0.001 0.000 1.042 433 V CA 2.061 64.361 62.300 -0.001 0.000 1.006 433 V CB -0.712 31.110 31.823 -0.001 0.000 0.641 433 V HN 0.428 nan 8.190 nan 0.000 0.446 434 V N 0.017 119.931 119.914 0.000 0.000 2.324 434 V HA -0.301 3.819 4.120 0.000 0.000 0.250 434 V C 2.407 178.501 176.094 0.001 0.000 1.060 434 V CA 2.034 64.335 62.300 0.001 0.000 1.042 434 V CB -0.809 31.016 31.823 0.003 0.000 0.650 434 V HN 0.426 nan 8.190 nan 0.000 0.450 435 L N -0.589 120.633 121.223 -0.000 0.000 2.012 435 L HA -0.296 4.044 4.340 0.000 0.000 0.210 435 L C 2.781 179.650 176.870 -0.002 0.000 1.073 435 L CA 2.015 56.854 54.840 -0.002 0.000 0.748 435 L CB -0.609 41.448 42.059 -0.004 0.000 0.891 435 L HN 0.370 nan 8.230 nan 0.000 0.431 436 Q N -0.474 119.324 119.800 -0.002 0.000 2.170 436 Q HA -0.234 4.107 4.340 0.000 0.000 0.203 436 Q C 2.087 178.086 176.000 -0.001 0.000 0.976 436 Q CA 1.439 57.241 55.803 -0.002 0.000 0.858 436 Q CB 0.011 28.747 28.738 -0.002 0.000 0.907 436 Q HN 0.503 nan 8.270 nan 0.000 0.433 437 E N 0.497 120.697 120.200 -0.001 0.000 2.051 437 E HA -0.229 4.121 4.350 0.000 0.000 0.192 437 E C 1.855 178.455 176.600 -0.000 0.000 0.991 437 E CA 1.039 57.438 56.400 -0.000 0.000 0.799 437 E CB 0.030 29.730 29.700 0.000 0.000 0.748 437 E HN 0.318 nan 8.360 nan 0.000 0.449 438 E N 0.923 121.123 120.200 -0.000 0.000 2.058 438 E HA -0.283 4.067 4.350 0.000 0.000 0.194 438 E C 2.103 178.702 176.600 -0.001 0.000 0.997 438 E CA 1.379 57.779 56.400 -0.000 0.000 0.801 438 E CB 0.007 29.707 29.700 -0.000 0.000 0.746 438 E HN 0.226 nan 8.360 nan 0.000 0.450 439 E N 0.087 120.287 120.200 -0.001 0.000 2.097 439 E HA -0.282 4.068 4.350 0.000 0.000 0.196 439 E C 1.910 178.510 176.600 0.000 0.000 1.000 439 E CA 1.355 57.755 56.400 0.000 0.000 0.804 439 E CB -0.229 29.471 29.700 -0.000 0.000 0.740 439 E HN 0.332 nan 8.360 nan 0.000 0.454 440 A N 1.106 123.926 122.820 -0.000 0.000 1.877 440 A HA -0.264 4.056 4.320 0.000 0.000 0.216 440 A C 2.131 179.715 177.584 -0.000 0.000 1.186 440 A CA 1.790 53.827 52.037 -0.000 0.000 0.620 440 A CB -0.716 18.284 19.000 -0.000 0.000 0.822 440 A HN 0.517 nan 8.150 nan 0.000 0.443 441 E N -0.118 120.082 120.200 -0.000 0.000 2.051 441 E HA -0.177 4.173 4.350 0.000 0.000 0.192 441 E C 1.976 178.575 176.600 -0.002 0.000 0.991 441 E CA 1.215 57.614 56.400 -0.001 0.000 0.799 441 E CB -0.241 29.459 29.700 -0.000 0.000 0.748 441 E HN 0.627 nan 8.360 nan 0.000 0.449 442 L N 0.071 121.293 121.223 -0.003 0.000 2.042 442 L HA -0.205 4.135 4.340 0.000 0.000 0.210 442 L C 2.890 179.758 176.870 -0.005 0.000 1.076 442 L CA 1.393 56.230 54.840 -0.005 0.000 0.749 442 L CB -0.407 41.649 42.059 -0.004 0.000 0.893 442 L HN 0.112 nan 8.230 nan 0.000 0.432 443 R N -0.006 120.492 120.500 -0.002 0.000 2.092 443 R HA -0.148 4.193 4.340 0.000 0.000 0.231 443 R C 2.620 178.919 176.300 -0.003 0.000 1.119 443 R CA 1.549 57.648 56.100 -0.002 0.000 0.970 443 R CB -0.247 30.054 30.300 0.000 0.000 0.864 443 R HN 0.449 nan 8.270 nan 0.000 0.440 444 E N 1.204 121.403 120.200 -0.002 0.000 2.110 444 E HA -0.215 4.135 4.350 0.000 0.000 0.193 444 E C 1.748 178.346 176.600 -0.004 0.000 0.988 444 E CA 1.523 57.922 56.400 -0.002 0.000 0.804 444 E CB -0.369 29.331 29.700 -0.001 0.000 0.745 444 E HN 0.398 nan 8.360 nan 0.000 0.458 445 K N -0.430 119.967 120.400 -0.005 0.000 2.032 445 K HA -0.049 4.271 4.320 0.000 0.000 0.209 445 K C 2.321 178.915 176.600 -0.009 0.000 1.048 445 K CA 1.551 57.834 56.287 -0.006 0.000 0.927 445 K CB -0.375 32.120 32.500 -0.008 0.000 0.712 445 K HN 0.445 nan 8.250 nan 0.000 0.441 446 I N 0.690 121.253 120.570 -0.011 0.000 2.226 446 I HA -0.272 3.898 4.170 0.000 0.000 0.245 446 I C 2.525 178.635 176.117 -0.011 0.000 1.100 446 I CA 1.128 62.419 61.300 -0.014 0.000 1.374 446 I CB -0.626 37.366 38.000 -0.014 0.000 1.057 446 I HN 0.167 nan 8.210 nan 0.000 0.413 447 A N 1.165 123.980 122.820 -0.008 0.000 1.883 447 A HA -0.294 4.027 4.320 0.000 0.000 0.217 447 A C 2.472 180.052 177.584 -0.008 0.000 1.186 447 A CA 2.228 54.261 52.037 -0.007 0.000 0.624 447 A CB -0.756 18.241 19.000 -0.005 0.000 0.822 447 A HN 0.504 nan 8.150 nan 0.000 0.444 448 M N -0.513 119.082 119.600 -0.007 0.000 2.065 448 M HA -0.145 4.335 4.480 0.000 0.000 0.259 448 M C 2.029 178.323 176.300 -0.010 0.000 1.069 448 M CA 1.929 57.225 55.300 -0.007 0.000 1.110 448 M CB -0.361 32.236 32.600 -0.004 0.000 1.328 448 M HN 0.414 nan 8.290 nan 0.000 0.405 449 L N 0.563 121.780 121.223 -0.011 0.000 1.989 449 L HA -0.189 4.151 4.340 0.000 0.000 0.211 449 L C 2.849 179.709 176.870 -0.017 0.000 1.071 449 L CA 1.490 56.322 54.840 -0.013 0.000 0.749 449 L CB -1.121 40.930 42.059 -0.014 0.000 0.890 449 L HN 0.467 nan 8.230 nan 0.000 0.431 450 A N -0.201 122.610 122.820 -0.015 0.000 2.024 450 A HA -0.204 4.117 4.320 0.000 0.000 0.220 450 A C 2.477 180.051 177.584 -0.015 0.000 1.164 450 A CA 1.785 53.812 52.037 -0.016 0.000 0.643 450 A CB -0.658 18.334 19.000 -0.014 0.000 0.806 450 A HN 0.466 nan 8.150 nan 0.000 0.451 451 A N 0.057 122.869 122.820 -0.014 0.000 1.845 451 A HA 0.098 4.418 4.320 0.000 0.000 0.215 451 A C 2.461 180.034 177.584 -0.019 0.000 1.195 451 A CA 2.624 54.653 52.037 -0.013 0.000 0.616 451 A CB -1.313 17.682 19.000 -0.009 0.000 0.832 451 A HN 1.246 nan 8.150 nan 0.000 0.443 452 I N -0.079 120.477 120.570 -0.024 0.000 2.264 452 I HA -0.018 4.153 4.170 0.000 0.000 0.248 452 I C 2.900 178.987 176.117 -0.049 0.000 1.111 452 I CA 2.794 64.071 61.300 -0.038 0.000 1.382 452 I CB -2.053 35.923 38.000 -0.041 0.000 1.060 452 I HN 0.633 nan 8.210 nan 0.000 0.418 453 I N 0.808 121.354 120.570 -0.039 0.000 2.113 453 I HA 0.223 4.393 4.170 0.000 0.000 0.238 453 I C 2.498 178.593 176.117 -0.038 0.000 1.070 453 I CA 2.218 63.493 61.300 -0.041 0.000 1.332 453 I CB -1.638 36.344 38.000 -0.030 0.000 1.044 453 I HN 0.617 nan 8.210 nan 0.000 0.402 454 G N 0.112 108.897 108.800 -0.026 0.000 3.702 454 G HA2 0.465 4.425 3.960 0.000 0.000 0.288 454 G HA3 0.465 4.425 3.960 0.000 0.000 0.288 454 G C 0.068 174.962 174.900 -0.011 0.000 1.193 454 G CA 1.058 46.147 45.100 -0.018 0.000 0.952 454 G HN 1.137 nan 8.290 nan 0.000 0.544 455 D N 0.039 120.431 120.400 -0.013 0.000 3.060 455 D HA 0.378 5.019 4.640 0.000 0.000 0.326 455 D C 0.820 177.127 176.300 0.012 0.000 1.253 455 D CA -0.143 53.857 54.000 0.000 0.000 0.737 455 D CB -0.312 40.487 40.800 -0.002 0.000 1.260 455 D HN 0.102 nan 8.370 nan 0.000 0.542 456 E N 0.175 120.390 120.200 0.025 0.000 2.276 456 E HA -0.355 3.995 4.350 0.000 0.000 0.226 456 E C 2.571 179.277 176.600 0.175 0.000 1.090 456 E CA 3.545 59.989 56.400 0.072 0.000 0.930 456 E CB -0.173 29.618 29.700 0.152 0.000 0.791 456 E HN 0.687 nan 8.360 nan 0.000 0.467 457 R N -0.484 120.096 120.500 0.133 0.000 2.082 457 R HA -0.171 4.170 4.340 0.000 0.000 0.234 457 R C 2.641 178.997 176.300 0.092 0.000 1.136 457 R CA 2.669 58.842 56.100 0.121 0.000 0.935 457 R CB -2.412 27.914 30.300 0.044 0.000 0.842 457 R HN 0.599 nan 8.270 nan 0.000 0.430 458 T N -1.360 113.219 114.554 0.041 0.000 2.737 458 T HA -0.259 4.091 4.350 0.000 0.000 0.269 458 T C 2.044 176.746 174.700 0.004 0.000 1.040 458 T CA 2.110 64.221 62.100 0.018 0.000 1.142 458 T CB -0.348 68.521 68.868 0.003 0.000 0.861 458 T HN 0.389 nan 8.240 nan 0.000 0.456 459 M N 0.475 120.060 119.600 -0.026 0.000 2.065 459 M HA -0.115 4.365 4.480 0.000 0.000 0.259 459 M C 2.098 178.327 176.300 -0.118 0.000 1.071 459 M CA 1.859 57.092 55.300 -0.112 0.000 1.109 459 M CB -1.079 31.394 32.600 -0.212 0.000 1.313 459 M HN 0.365 nan 8.290 nan 0.000 0.408 460 Y N 1.316 121.586 120.300 -0.049 0.000 2.241 460 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 460 Y C 2.382 178.252 175.900 -0.051 0.000 1.166 460 Y CA 1.779 59.845 58.100 -0.056 0.000 1.203 460 Y CB -0.995 37.426 38.460 -0.065 0.000 0.977 460 Y HN 0.451 nan 8.280 nan 0.000 0.529 461 N N 0.099 118.858 118.700 0.099 0.000 2.058 461 N HA -0.201 4.539 4.740 0.000 0.000 0.191 461 N C 2.078 177.602 175.510 0.023 0.000 1.037 461 N CA 1.222 54.298 53.050 0.044 0.000 0.848 461 N CB -0.820 37.683 38.487 0.026 0.000 1.021 461 N HN 0.348 nan 8.380 nan 0.000 0.422 462 L N 0.891 122.117 121.223 0.005 0.000 2.012 462 L HA -0.168 4.172 4.340 0.000 0.000 0.210 462 L C 2.493 179.362 176.870 -0.001 0.000 1.073 462 L CA 1.083 55.920 54.840 -0.004 0.000 0.748 462 L CB -0.185 41.861 42.059 -0.023 0.000 0.891 462 L HN 0.217 nan 8.230 nan 0.000 0.431 463 M N -0.225 119.366 119.600 -0.016 0.000 2.088 463 M HA -0.346 4.135 4.480 0.000 0.000 0.256 463 M C 2.670 178.989 176.300 0.032 0.000 1.071 463 M CA 2.927 58.222 55.300 -0.009 0.000 1.097 463 M CB -0.475 32.116 32.600 -0.015 0.000 1.315 463 M HN 0.333 nan 8.290 nan 0.000 0.406 464 K N 0.476 120.900 120.400 0.040 0.000 2.057 464 K HA -0.127 4.193 4.320 0.000 0.000 0.206 464 K C 2.090 178.709 176.600 0.033 0.000 1.050 464 K CA 2.290 58.598 56.287 0.036 0.000 0.935 464 K CB -1.585 30.928 32.500 0.021 0.000 0.715 464 K HN 0.565 nan 8.250 nan 0.000 0.439 465 K N 1.663 122.080 120.400 0.028 0.000 2.001 465 K HA -0.225 4.095 4.320 0.000 0.000 0.214 465 K C 2.206 178.832 176.600 0.043 0.000 1.050 465 K CA 2.009 58.313 56.287 0.029 0.000 0.934 465 K CB -0.995 31.520 32.500 0.025 0.000 0.718 465 K HN 0.790 nan 8.250 nan 0.000 0.443 466 E N 0.289 120.519 120.200 0.050 0.000 2.070 466 E HA -0.144 4.206 4.350 0.000 0.000 0.197 466 E C 2.262 178.916 176.600 0.090 0.000 1.004 466 E CA 1.310 57.756 56.400 0.077 0.000 0.805 466 E CB -0.324 29.421 29.700 0.075 0.000 0.744 466 E HN 0.468 nan 8.360 nan 0.000 0.451 467 L N 0.546 121.819 121.223 0.083 0.000 2.012 467 L HA -0.231 4.109 4.340 0.000 0.000 0.210 467 L C 2.704 179.609 176.870 0.059 0.000 1.073 467 L CA 1.335 56.231 54.840 0.092 0.000 0.748 467 L CB -0.341 41.777 42.059 0.098 0.000 0.891 467 L HN 0.102 nan 8.230 nan 0.000 0.431 468 R N -0.246 120.279 120.500 0.042 0.000 2.081 468 R HA -0.188 4.152 4.340 0.000 0.000 0.235 468 R C 2.535 178.849 176.300 0.023 0.000 1.131 468 R CA 1.699 57.814 56.100 0.025 0.000 0.960 468 R CB -0.557 29.755 30.300 0.019 0.000 0.856 468 R HN 0.493 nan 8.270 nan 0.000 0.436 469 E N 0.703 120.925 120.200 0.038 0.000 2.058 469 E HA -0.144 4.206 4.350 0.000 0.000 0.194 469 E C 2.053 178.666 176.600 0.022 0.000 0.997 469 E CA 1.728 58.150 56.400 0.036 0.000 0.801 469 E CB -0.955 28.786 29.700 0.069 0.000 0.746 469 E HN 0.160 nan 8.360 nan 0.000 0.450 470 V N 1.158 121.098 119.914 0.043 0.000 2.332 470 V HA -0.311 3.809 4.120 0.000 0.000 0.248 470 V C 2.625 178.744 176.094 0.041 0.000 1.055 470 V CA 2.475 64.789 62.300 0.023 0.000 1.038 470 V CB -0.433 31.397 31.823 0.012 0.000 0.651 470 V HN 0.652 nan 8.190 nan 0.000 0.450 471 K N 0.697 121.103 120.400 0.009 0.000 2.001 471 K HA -0.282 4.038 4.320 0.000 0.000 0.214 471 K C 2.408 178.992 176.600 -0.028 0.000 1.050 471 K CA 2.573 58.853 56.287 -0.011 0.000 0.934 471 K CB -0.385 32.110 32.500 -0.009 0.000 0.718 471 K HN 0.421 nan 8.250 nan 0.000 0.443 472 K N 1.313 121.691 120.400 -0.037 0.000 2.009 472 K HA -0.194 4.126 4.320 0.000 0.000 0.210 472 K C 2.184 178.708 176.600 -0.127 0.000 1.049 472 K CA 2.248 58.498 56.287 -0.062 0.000 0.929 472 K CB -1.300 31.171 32.500 -0.048 0.000 0.714 472 K HN 0.268 nan 8.250 nan 0.000 0.440 473 K N -0.643 119.638 120.400 -0.198 0.000 2.001 473 K HA -0.086 4.234 4.320 0.000 0.000 0.214 473 K C 2.061 178.329 176.600 -0.553 0.000 1.050 473 K CA 2.104 58.121 56.287 -0.451 0.000 0.934 473 K CB -0.757 31.323 32.500 -0.701 0.000 0.718 473 K HN 0.622 nan 8.250 nan 0.000 0.443 474 F N 0.289 120.108 119.950 -0.220 0.000 2.776 474 F HA 0.460 4.987 4.527 0.000 0.000 0.300 474 F C 1.156 176.840 175.800 -0.194 0.000 1.116 474 F CA -0.044 57.812 58.000 -0.241 0.000 1.375 474 F CB -0.334 38.446 39.000 -0.366 0.000 1.109 474 F HN 0.176 nan 8.300 nan 0.000 0.585 475 A N 0.608 123.413 122.820 -0.026 0.000 2.466 475 A HA 0.451 4.771 4.320 0.000 0.000 0.238 475 A C 0.618 178.181 177.584 -0.036 0.000 1.074 475 A CA 0.729 52.745 52.037 -0.036 0.000 0.774 475 A CB -0.084 18.895 19.000 -0.035 0.000 1.015 475 A HN 0.270 nan 8.150 nan 0.000 0.498 476 T N -0.097 114.437 114.554 -0.033 0.000 2.868 476 T HA 0.708 5.058 4.350 0.000 0.000 0.306 476 T C -3.201 171.488 174.700 -0.019 0.000 1.224 476 T CA -1.344 60.741 62.100 -0.025 0.000 1.012 476 T CB 1.348 70.204 68.868 -0.021 0.000 1.221 476 T HN 0.435 nan 8.240 nan 0.000 0.499 477 P HA 0.416 nan 4.420 nan 0.000 0.274 477 P C -0.219 177.076 177.300 -0.008 0.000 1.246 477 P CA -0.685 62.410 63.100 -0.008 0.000 0.795 477 P CB 0.402 32.100 31.700 -0.003 0.000 1.006 478 R N -0.097 120.399 120.500 -0.007 0.000 2.734 478 R HA 0.165 4.505 4.340 0.000 0.000 0.266 478 R C 0.633 176.933 176.300 0.000 0.000 1.044 478 R CA -0.193 55.902 56.100 -0.009 0.000 1.128 478 R CB 0.087 30.383 30.300 -0.007 0.000 1.010 478 R HN 0.262 nan 8.270 nan 0.000 0.461 479 L N 0.186 121.411 121.223 0.003 0.000 2.717 479 L HA 0.187 4.527 4.340 0.000 0.000 0.239 479 L C 0.431 177.322 176.870 0.036 0.000 1.086 479 L CA 0.459 55.313 54.840 0.023 0.000 0.897 479 L CB 0.824 42.903 42.059 0.034 0.000 1.214 479 L HN 0.595 nan 8.230 nan 0.000 0.508 480 S N -0.135 115.584 115.700 0.031 0.000 2.525 480 S HA 0.782 5.253 4.470 0.000 0.000 0.290 480 S C 0.315 174.933 174.600 0.031 0.000 1.152 480 S CA 0.159 58.392 58.200 0.055 0.000 1.072 480 S CB 1.466 64.720 63.200 0.089 0.000 1.027 480 S HN 0.570 nan 8.310 nan 0.000 0.500 481 S N 2.323 118.044 115.700 0.035 0.000 2.537 481 S HA 0.804 5.274 4.470 0.000 0.000 0.301 481 S C -0.564 174.049 174.600 0.021 0.000 1.092 481 S CA -0.747 57.465 58.200 0.020 0.000 1.048 481 S CB 0.460 63.670 63.200 0.016 0.000 1.053 481 S HN 0.610 nan 8.310 nan 0.000 0.501 482 L N 2.128 123.357 121.223 0.009 0.000 2.341 482 L HA 0.836 5.176 4.340 0.000 0.000 0.278 482 L C 0.447 177.316 176.870 -0.002 0.000 1.005 482 L CA -0.628 54.215 54.840 0.005 0.000 0.818 482 L CB 1.302 43.357 42.059 -0.007 0.000 1.259 482 L HN 0.924 nan 8.230 nan 0.000 0.418 483 E N 0.000 120.200 120.200 0.000 0.000 2.725 483 E HA 0.000 4.350 4.350 0.000 0.000 0.291 483 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 483 E CB 0.000 29.701 29.700 0.001 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440