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_A 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 -0.030 120.539 120.570 -0.002 0.000 2.752 4 I HA 0.691 4.863 4.170 0.004 0.000 0.290 4 I C -0.615 175.501 176.117 -0.001 0.000 1.507 4 I CA 0.095 61.394 61.300 -0.002 0.000 1.038 4 I CB 1.870 39.869 38.000 -0.001 0.000 1.390 4 I HN 0.871 nan 8.210 nan 0.000 0.435 5 Q N 4.678 124.477 119.800 -0.001 0.000 2.387 5 Q HA 0.779 5.121 4.340 0.004 0.000 0.273 5 Q C -1.502 174.498 176.000 0.001 0.000 1.089 5 Q CA -0.914 54.889 55.803 0.000 0.000 0.824 5 Q CB 2.140 30.878 28.738 0.000 0.000 1.367 5 Q HN 0.684 nan 8.270 nan 0.000 0.443 6 N N -0.048 118.653 118.700 0.001 0.000 2.314 6 N HA 0.828 5.570 4.740 0.004 0.000 0.294 6 N C -0.808 174.704 175.510 0.003 0.000 1.029 6 N CA 0.185 53.236 53.050 0.002 0.000 0.845 6 N CB 1.755 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 -0.253 119.350 119.600 0.004 0.000 2.484 7 M HA 0.528 5.010 4.480 0.004 0.000 0.289 7 M C 0.288 176.592 176.300 0.006 0.000 1.206 7 M CA -1.014 54.290 55.300 0.006 0.000 0.892 7 M CB 0.985 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 1.224 116.929 115.700 0.007 0.000 2.655 8 S HA 0.685 5.157 4.470 0.004 0.000 0.265 8 S C 0.959 175.563 174.600 0.007 0.000 1.240 8 S CA -0.295 57.909 58.200 0.006 0.000 0.986 8 S CB 0.788 63.991 63.200 0.006 0.000 0.985 8 S HN 1.344 nan 8.310 nan 0.000 0.562 9 L N 0.516 121.741 121.223 0.004 0.000 2.162 9 L HA 0.061 4.403 4.340 0.004 0.000 0.205 9 L C 2.948 179.821 176.870 0.005 0.000 1.086 9 L CA 2.313 57.155 54.840 0.004 0.000 0.778 9 L CB -1.853 40.205 42.059 -0.001 0.000 0.928 9 L HN 1.061 nan 8.230 nan 0.000 0.446 10 E N 0.128 120.330 120.200 0.004 0.000 2.051 10 E HA -0.288 4.065 4.350 0.004 0.000 0.192 10 E C 1.743 178.351 176.600 0.014 0.000 0.991 10 E CA 1.806 58.209 56.400 0.005 0.000 0.799 10 E CB -0.777 28.925 29.700 0.003 0.000 0.748 10 E HN 0.522 nan 8.360 nan 0.000 0.449 11 D N -0.279 120.130 120.400 0.016 0.000 2.224 11 D HA 0.046 4.688 4.640 0.004 0.000 0.205 11 D C 1.938 178.255 176.300 0.029 0.000 0.965 11 D CA 0.429 54.442 54.000 0.022 0.000 0.852 11 D CB -0.086 40.725 40.800 0.018 0.000 0.947 11 D HN 0.515 nan 8.370 nan 0.000 0.494 12 I N 0.275 120.860 120.570 0.026 0.000 2.133 12 I HA -0.236 3.936 4.170 0.004 0.000 0.238 12 I C 2.377 178.523 176.117 0.049 0.000 1.074 12 I CA 0.773 62.092 61.300 0.032 0.000 1.342 12 I CB -0.132 37.882 38.000 0.023 0.000 1.053 12 I HN -0.011 nan 8.210 nan 0.000 0.404 13 M N 0.371 119.997 119.600 0.043 0.000 2.073 13 M HA -0.182 4.300 4.480 0.004 0.000 0.258 13 M C 2.450 178.813 176.300 0.106 0.000 1.070 13 M CA 2.196 57.532 55.300 0.060 0.000 1.103 13 M CB -1.726 30.884 32.600 0.017 0.000 1.321 13 M HN 0.386 nan 8.290 nan 0.000 0.405 14 G N 0.309 109.157 108.800 0.081 0.000 2.491 14 G HA2 -0.305 3.657 3.960 0.004 0.000 0.218 14 G HA3 -0.305 3.657 3.960 0.004 0.000 0.218 14 G C 1.338 176.326 174.900 0.147 0.000 1.180 14 G CA 1.619 46.786 45.100 0.111 0.000 0.774 14 G HN 0.626 nan 8.290 nan 0.000 0.562 15 E N 0.122 120.384 120.200 0.104 0.000 2.051 15 E HA -0.139 4.214 4.350 0.004 0.000 0.192 15 E C 2.632 179.296 176.600 0.107 0.000 0.991 15 E CA 1.027 57.482 56.400 0.092 0.000 0.799 15 E CB -0.117 29.619 29.700 0.060 0.000 0.748 15 E HN 0.201 nan 8.360 nan 0.000 0.449 16 R N -0.012 120.555 120.500 0.112 0.000 2.080 16 R HA -0.159 4.183 4.340 0.004 0.000 0.236 16 R C 2.405 178.808 176.300 0.173 0.000 1.137 16 R CA 1.658 57.826 56.100 0.115 0.000 0.943 16 R CB -1.359 28.999 30.300 0.097 0.000 0.846 16 R HN 0.355 nan 8.270 nan 0.000 0.431 17 F N 1.383 121.378 119.950 0.075 0.000 2.216 17 F HA -0.107 4.422 4.527 0.004 0.000 0.300 17 F C 2.223 178.114 175.800 0.151 0.000 1.085 17 F CA 1.523 59.593 58.000 0.116 0.000 1.326 17 F CB -0.397 38.653 39.000 0.084 0.000 1.027 17 F HN 0.116 nan 8.300 nan 0.000 0.497 18 G N 0.443 109.358 108.800 0.193 0.000 2.459 18 G HA2 -0.249 3.713 3.960 0.004 0.000 0.217 18 G HA3 -0.249 3.713 3.960 0.004 0.000 0.217 18 G C 1.822 176.737 174.900 0.026 0.000 1.183 18 G CA 0.704 45.867 45.100 0.103 0.000 0.776 18 G HN 0.245 nan 8.290 nan 0.000 0.552 19 R N -0.854 119.676 120.500 0.051 0.000 2.097 19 R HA -0.180 4.162 4.340 0.004 0.000 0.236 19 R C 2.321 178.649 176.300 0.046 0.000 1.135 19 R CA 1.856 57.982 56.100 0.044 0.000 0.934 19 R CB -0.920 29.409 30.300 0.048 0.000 0.846 19 R HN 0.498 nan 8.270 nan 0.000 0.431 20 Y N 1.997 122.241 120.300 -0.094 0.000 2.097 20 Y HA -0.300 4.253 4.550 0.004 0.000 0.282 20 Y C 2.751 178.551 175.900 -0.166 0.000 1.152 20 Y CA 2.101 60.139 58.100 -0.103 0.000 1.136 20 Y CB -0.469 37.905 38.460 -0.144 0.000 0.975 20 Y HN 0.180 nan 8.280 nan 0.000 0.498 21 S N 0.063 115.567 115.700 -0.328 0.000 2.365 21 S HA -0.316 4.157 4.470 0.004 0.000 0.225 21 S C 2.121 176.601 174.600 -0.200 0.000 1.039 21 S CA 1.662 59.633 58.200 -0.381 0.000 1.033 21 S CB -0.777 62.150 63.200 -0.454 0.000 0.887 21 S HN 0.538 nan 8.310 nan 0.000 0.447 22 K N 0.274 120.614 120.400 -0.100 0.000 2.001 22 K HA -0.208 4.115 4.320 0.004 0.000 0.214 22 K C 2.172 178.762 176.600 -0.016 0.000 1.050 22 K CA 1.846 58.116 56.287 -0.028 0.000 0.934 22 K CB -0.491 32.021 32.500 0.021 0.000 0.718 22 K HN 0.544 nan 8.250 nan 0.000 0.443 23 Y N 0.532 120.748 120.300 -0.139 0.000 2.181 23 Y HA -0.244 4.309 4.550 0.004 0.000 0.288 23 Y C 2.007 177.796 175.900 -0.186 0.000 1.146 23 Y CA 1.203 59.228 58.100 -0.124 0.000 1.164 23 Y CB 0.025 38.427 38.460 -0.096 0.000 0.982 23 Y HN 0.081 nan 8.280 nan 0.000 0.515 24 I N 0.239 120.633 120.570 -0.293 0.000 2.315 24 I HA -0.297 3.876 4.170 0.004 0.000 0.248 24 I C 2.156 178.118 176.117 -0.258 0.000 1.117 24 I CA 1.274 62.343 61.300 -0.386 0.000 1.404 24 I CB -0.618 37.023 38.000 -0.598 0.000 1.071 24 I HN 0.289 nan 8.210 nan 0.000 0.419 25 I N -0.644 119.810 120.570 -0.193 0.000 2.163 25 I HA -0.299 3.873 4.170 0.004 0.000 0.240 25 I C 2.369 178.388 176.117 -0.164 0.000 1.081 25 I CA 1.254 62.468 61.300 -0.143 0.000 1.353 25 I CB -0.274 37.660 38.000 -0.110 0.000 1.054 25 I HN 0.280 nan 8.210 nan 0.000 0.407 26 Q N 0.480 120.187 119.800 -0.154 0.000 1.911 26 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 26 Q C 1.263 177.141 176.000 -0.202 0.000 0.976 26 Q CA 1.272 56.991 55.803 -0.139 0.000 0.845 26 Q CB -0.030 28.669 28.738 -0.065 0.000 0.903 26 Q HN 0.291 nan 8.270 nan 0.000 0.437 27 D N -0.514 119.707 120.400 -0.299 0.000 2.352 27 D HA 0.007 4.649 4.640 0.004 0.000 0.232 27 D C 1.036 177.025 176.300 -0.520 0.000 1.055 27 D CA 0.425 54.177 54.000 -0.413 0.000 0.891 27 D CB 0.263 40.774 40.800 -0.483 0.000 0.897 27 D HN 0.105 nan 8.370 nan 0.000 0.529 28 R N -0.437 119.798 120.500 -0.443 0.000 2.502 28 R HA 0.314 4.656 4.340 0.004 0.000 0.174 28 R C 1.481 177.665 176.300 -0.193 0.000 1.201 28 R CA 0.534 56.439 56.100 -0.325 0.000 1.151 28 R CB 0.130 30.226 30.300 -0.341 0.000 1.202 28 R HN 0.041 nan 8.270 nan 0.000 0.509 29 A N 0.942 123.659 122.820 -0.171 0.000 2.095 29 A HA 0.334 4.656 4.320 0.004 0.000 0.212 29 A C 0.670 178.200 177.584 -0.091 0.000 1.162 29 A CA 0.042 52.015 52.037 -0.106 0.000 0.753 29 A CB 0.200 19.154 19.000 -0.077 0.000 0.840 29 A HN 0.157 nan 8.150 nan 0.000 0.468 30 L N 0.894 122.048 121.223 -0.115 0.000 2.322 30 L HA 0.394 4.736 4.340 0.004 0.000 0.279 30 L C -2.624 174.178 176.870 -0.114 0.000 1.036 30 L CA -2.356 52.423 54.840 -0.103 0.000 0.807 30 L CB 1.627 43.616 42.059 -0.117 0.000 1.226 30 L HN -0.028 nan 8.230 nan 0.000 0.433 31 P HA 0.067 nan 4.420 nan 0.000 0.271 31 P C -1.116 176.103 177.300 -0.135 0.000 1.218 31 P CA -0.361 62.672 63.100 -0.111 0.000 0.780 31 P CB 0.576 32.222 31.700 -0.090 0.000 0.901 32 D N 1.258 121.564 120.400 -0.157 0.000 2.351 32 D HA 0.054 4.696 4.640 0.004 0.000 0.251 32 D C 1.184 177.377 176.300 -0.177 0.000 1.137 32 D CA -0.140 53.746 54.000 -0.189 0.000 0.879 32 D CB 0.270 40.934 40.800 -0.226 0.000 1.181 32 D HN 0.279 nan 8.370 nan 0.000 0.448 33 I N 3.384 123.850 120.570 -0.172 0.000 2.700 33 I HA -0.180 3.992 4.170 0.004 0.000 0.261 33 I C 1.564 177.598 176.117 -0.138 0.000 1.219 33 I CA 0.924 62.141 61.300 -0.139 0.000 1.463 33 I CB 0.047 37.975 38.000 -0.120 0.000 1.092 33 I HN 0.460 nan 8.210 nan 0.000 0.452 34 R N 0.633 121.007 120.500 -0.210 0.000 2.048 34 R HA -0.063 4.280 4.340 0.004 0.000 0.221 34 R C 1.626 177.820 176.300 -0.176 0.000 1.174 34 R CA 1.575 57.523 56.100 -0.253 0.000 0.971 34 R CB -0.307 29.610 30.300 -0.638 0.000 0.863 34 R HN 0.437 nan 8.270 nan 0.000 0.439 35 D N -1.046 119.203 120.400 -0.252 0.000 2.349 35 D HA 0.081 4.723 4.640 0.004 0.000 0.214 35 D C 0.944 177.132 176.300 -0.187 0.000 1.063 35 D CA 0.610 54.493 54.000 -0.195 0.000 0.847 35 D CB 0.375 41.052 40.800 -0.204 0.000 0.933 35 D HN 0.344 nan 8.370 nan 0.000 0.513 36 G N 0.404 109.103 108.800 -0.169 0.000 2.179 36 G HA2 -0.274 3.688 3.960 0.004 0.000 0.257 36 G HA3 -0.274 3.688 3.960 0.004 0.000 0.257 36 G C -0.066 174.756 174.900 -0.130 0.000 1.010 36 G CA 0.530 45.546 45.100 -0.140 0.000 0.736 36 G HN 0.421 nan 8.290 nan 0.000 0.513 37 L N -0.563 120.572 121.223 -0.147 0.000 2.344 37 L HA 0.559 4.902 4.340 0.004 0.000 0.272 37 L C 0.716 177.507 176.870 -0.132 0.000 1.035 37 L CA -0.968 53.791 54.840 -0.136 0.000 0.807 37 L CB 1.357 43.327 42.059 -0.149 0.000 1.237 37 L HN 0.051 nan 8.230 nan 0.000 0.442 38 K N 2.067 122.395 120.400 -0.120 0.000 2.118 38 K HA 0.330 4.653 4.320 0.004 0.000 0.254 38 K C -1.900 174.624 176.600 -0.126 0.000 0.961 38 K CA -1.701 54.513 56.287 -0.121 0.000 0.876 38 K CB 1.249 33.684 32.500 -0.108 0.000 1.077 38 K HN 0.182 nan 8.250 nan 0.000 0.440 39 P HA -0.206 nan 4.420 nan 0.000 0.216 39 P C 1.264 178.493 177.300 -0.118 0.000 1.150 39 P CA 0.932 63.980 63.100 -0.087 0.000 0.843 39 P CB 0.103 31.784 31.700 -0.031 0.000 0.787 40 V N -0.347 119.454 119.914 -0.188 0.000 2.261 40 V HA -0.302 3.820 4.120 0.004 0.000 0.246 40 V C 2.482 178.428 176.094 -0.248 0.000 1.047 40 V CA 1.911 63.961 62.300 -0.416 0.000 1.015 40 V CB -1.646 29.948 31.823 -0.381 0.000 0.642 40 V HN 0.138 nan 8.190 nan 0.000 0.446 41 Q N -0.104 119.595 119.800 -0.169 0.000 2.077 41 Q HA -0.264 4.079 4.340 0.004 0.000 0.206 41 Q C 2.534 178.460 176.000 -0.123 0.000 0.989 41 Q CA 2.158 57.883 55.803 -0.129 0.000 0.853 41 Q CB -0.358 28.313 28.738 -0.112 0.000 0.907 41 Q HN 0.545 nan 8.270 nan 0.000 0.418 42 R N 0.747 121.167 120.500 -0.133 0.000 2.096 42 R HA -0.109 4.234 4.340 0.004 0.000 0.235 42 R C 2.143 178.368 176.300 -0.125 0.000 1.127 42 R CA 1.203 57.223 56.100 -0.134 0.000 0.968 42 R CB 0.068 30.269 30.300 -0.164 0.000 0.861 42 R HN 0.145 nan 8.270 nan 0.000 0.440 43 R N 0.057 120.478 120.500 -0.132 0.000 2.075 43 R HA -0.064 4.278 4.340 0.004 0.000 0.232 43 R C 2.336 178.586 176.300 -0.083 0.000 1.126 43 R CA 1.568 57.593 56.100 -0.125 0.000 0.963 43 R CB -0.304 29.978 30.300 -0.030 0.000 0.858 43 R HN 0.249 nan 8.270 nan 0.000 0.435 44 I N 0.920 121.444 120.570 -0.077 0.000 2.099 44 I HA -0.347 3.825 4.170 0.004 0.000 0.239 44 I C 2.284 178.372 176.117 -0.048 0.000 1.066 44 I CA 1.473 62.746 61.300 -0.045 0.000 1.324 44 I CB -0.356 37.610 38.000 -0.056 0.000 1.037 44 I HN 0.156 nan 8.210 nan 0.000 0.401 45 L N -0.540 120.649 121.223 -0.056 0.000 2.013 45 L HA -0.293 4.049 4.340 0.004 0.000 0.212 45 L C 2.738 179.577 176.870 -0.052 0.000 1.073 45 L CA 2.020 56.830 54.840 -0.049 0.000 0.753 45 L CB -1.020 41.010 42.059 -0.049 0.000 0.890 45 L HN 0.333 nan 8.230 nan 0.000 0.432 46 Y N 0.090 120.276 120.300 -0.190 0.000 2.242 46 Y HA -0.273 4.280 4.550 0.004 0.000 0.291 46 Y C 3.004 178.776 175.900 -0.214 0.000 1.137 46 Y CA 1.854 59.816 58.100 -0.230 0.000 1.181 46 Y CB -0.009 38.236 38.460 -0.359 0.000 0.989 46 Y HN 0.108 nan 8.280 nan 0.000 0.527 47 S N 0.013 115.555 115.700 -0.263 0.000 2.335 47 S HA -0.203 4.269 4.470 0.004 0.000 0.217 47 S C 2.055 176.572 174.600 -0.140 0.000 1.032 47 S CA 1.556 59.638 58.200 -0.197 0.000 0.985 47 S CB -0.411 62.825 63.200 0.060 0.000 0.896 47 S HN 0.587 nan 8.310 nan 0.000 0.445 48 M N 1.323 120.875 119.600 -0.080 0.000 2.106 48 M HA -0.175 4.308 4.480 0.004 0.000 0.259 48 M C 2.229 178.471 176.300 -0.096 0.000 1.068 48 M CA 2.086 57.352 55.300 -0.057 0.000 1.100 48 M CB -0.783 31.796 32.600 -0.036 0.000 1.351 48 M HN 0.444 nan 8.290 nan 0.000 0.404 49 N N 0.817 119.434 118.700 -0.139 0.000 2.058 49 N HA -0.195 4.547 4.740 0.004 0.000 0.191 49 N C 1.568 176.964 175.510 -0.189 0.000 1.037 49 N CA 1.659 54.622 53.050 -0.145 0.000 0.848 49 N CB -0.209 38.194 38.487 -0.141 0.000 1.021 49 N HN 0.227 nan 8.380 nan 0.000 0.422 50 K N 0.095 120.294 120.400 -0.334 0.000 2.074 50 K HA -0.157 4.165 4.320 0.004 0.000 0.209 50 K C 0.082 176.596 176.600 -0.142 0.000 1.048 50 K CA 1.636 57.742 56.287 -0.301 0.000 0.926 50 K CB -0.292 31.914 32.500 -0.490 0.000 0.713 50 K HN 0.176 nan 8.250 nan 0.000 0.444 51 D N 1.568 121.903 120.400 -0.107 0.000 2.490 51 D HA 0.020 4.662 4.640 0.004 0.000 0.255 51 D C -0.450 175.823 176.300 -0.045 0.000 1.248 51 D CA 0.309 54.281 54.000 -0.046 0.000 0.887 51 D CB -0.359 40.433 40.800 -0.013 0.000 0.978 51 D HN 0.069 nan 8.370 nan 0.000 0.491 52 S N 0.869 116.534 115.700 -0.058 0.000 3.229 52 S HA -0.258 4.214 4.470 0.004 0.000 0.327 52 S C 0.756 175.322 174.600 -0.058 0.000 0.828 52 S CA 0.177 58.343 58.200 -0.058 0.000 1.288 52 S CB -0.919 62.251 63.200 -0.050 0.000 0.835 52 S HN 0.348 nan 8.310 nan 0.000 0.443 53 N N 2.066 120.731 118.700 -0.058 0.000 2.994 53 N HA 0.103 4.846 4.740 0.004 0.000 0.306 53 N C 0.065 175.533 175.510 -0.071 0.000 1.348 53 N CA -0.048 52.966 53.050 -0.061 0.000 1.109 53 N CB 0.163 38.623 38.487 -0.044 0.000 1.415 53 N HN 0.533 nan 8.380 nan 0.000 0.529 54 T N -0.865 113.644 114.554 -0.075 0.000 2.788 54 T HA 0.077 4.429 4.350 0.004 0.000 0.287 54 T C 1.601 176.245 174.700 -0.094 0.000 1.007 54 T CA -0.618 61.458 62.100 -0.041 0.000 1.005 54 T CB 0.321 69.162 68.868 -0.045 0.000 1.012 54 T HN 0.289 nan 8.240 nan 0.000 0.530 55 F N 0.787 120.681 119.950 -0.094 0.000 2.365 55 F HA -0.022 4.508 4.527 0.004 0.000 0.300 55 F C 1.623 177.375 175.800 -0.080 0.000 1.090 55 F CA 0.970 58.900 58.000 -0.117 0.000 1.408 55 F CB -0.737 38.237 39.000 -0.043 0.000 1.060 55 F HN 0.585 nan 8.300 nan 0.000 0.534 56 D N 0.358 119.920 120.400 -1.396 0.000 2.340 56 D HA -0.001 4.641 4.640 0.004 0.000 0.220 56 D C 0.208 176.236 176.300 -0.453 0.000 1.039 56 D CA 0.161 53.466 54.000 -1.158 0.000 0.866 56 D CB -0.012 40.077 40.800 -1.186 0.000 0.913 56 D HN 0.410 nan 8.370 nan 0.000 0.523 57 K N 0.054 120.262 120.400 -0.320 0.000 2.316 57 K HA 0.363 4.685 4.320 0.004 0.000 0.234 57 K C -0.202 176.340 176.600 -0.097 0.000 1.054 57 K CA -0.877 55.312 56.287 -0.164 0.000 0.879 57 K CB 1.614 34.035 32.500 -0.133 0.000 1.252 57 K HN -0.170 nan 8.250 nan 0.000 0.471 58 S N 0.238 115.925 115.700 -0.023 0.000 2.563 58 S HA 0.038 4.510 4.470 0.004 0.000 0.284 58 S C -0.507 174.137 174.600 0.074 0.000 1.331 58 S CA -0.253 57.987 58.200 0.066 0.000 1.047 58 S CB 0.002 63.242 63.200 0.067 0.000 0.859 58 S HN 0.278 nan 8.310 nan 0.000 0.514 59 Y N 2.490 122.761 120.300 -0.049 0.000 2.457 59 Y HA 0.328 4.880 4.550 0.004 0.000 0.341 59 Y C 1.146 177.043 175.900 -0.004 0.000 1.240 59 Y CA 0.273 58.341 58.100 -0.053 0.000 1.437 59 Y CB 0.512 38.898 38.460 -0.123 0.000 1.328 59 Y HN 0.549 nan 8.280 nan 0.000 0.588 60 R N 1.458 122.045 120.500 0.143 0.000 2.502 60 R HA 0.221 4.563 4.340 0.004 0.000 0.300 60 R C -0.895 175.476 176.300 0.118 0.000 0.984 60 R CA -1.373 54.792 56.100 0.107 0.000 0.882 60 R CB 1.312 31.647 30.300 0.058 0.000 1.180 60 R HN 0.438 nan 8.270 nan 0.000 0.444 61 K N 1.936 122.404 120.400 0.112 0.000 2.539 61 K HA -0.223 4.099 4.320 0.004 0.000 0.238 61 K C 0.329 176.989 176.600 0.100 0.000 1.307 61 K CA 0.639 56.985 56.287 0.098 0.000 1.275 61 K CB -0.442 32.096 32.500 0.062 0.000 0.891 61 K HN 0.658 nan 8.250 nan 0.000 0.535 62 S N 2.822 118.607 115.700 0.142 0.000 2.408 62 S HA -0.370 4.102 4.470 0.004 0.000 0.241 62 S C 1.865 176.531 174.600 0.111 0.000 1.080 62 S CA 1.700 60.005 58.200 0.175 0.000 1.109 62 S CB -0.483 62.903 63.200 0.309 0.000 0.966 62 S HN 0.809 nan 8.310 nan 0.000 0.449 63 A N 1.388 124.230 122.820 0.036 0.000 1.948 63 A HA -0.260 4.062 4.320 0.004 0.000 0.220 63 A C 2.021 179.631 177.584 0.042 0.000 1.177 63 A CA 2.268 54.308 52.037 0.004 0.000 0.636 63 A CB -0.650 18.328 19.000 -0.035 0.000 0.815 63 A HN 0.606 nan 8.150 nan 0.000 0.449 64 K N -0.224 120.206 120.400 0.050 0.000 2.026 64 K HA -0.130 4.192 4.320 0.004 0.000 0.208 64 K C 2.164 178.809 176.600 0.075 0.000 1.048 64 K CA 1.799 58.119 56.287 0.056 0.000 0.929 64 K CB -0.331 32.199 32.500 0.050 0.000 0.713 64 K HN 0.359 nan 8.250 nan 0.000 0.439 65 S N 0.391 116.144 115.700 0.087 0.000 2.359 65 S HA -0.162 4.311 4.470 0.004 0.000 0.223 65 S C 1.965 176.639 174.600 0.123 0.000 1.039 65 S CA 1.658 59.917 58.200 0.099 0.000 1.042 65 S CB -0.340 62.923 63.200 0.105 0.000 0.915 65 S HN 0.202 nan 8.310 nan 0.000 0.439 66 V N 1.423 121.418 119.914 0.135 0.000 2.323 66 V HA -0.085 4.037 4.120 0.004 0.000 0.244 66 V C 2.666 178.847 176.094 0.144 0.000 1.041 66 V CA 1.803 64.196 62.300 0.155 0.000 1.025 66 V CB -1.556 30.366 31.823 0.165 0.000 0.656 66 V HN 0.587 nan 8.190 nan 0.000 0.451 67 G N 0.058 108.923 108.800 0.108 0.000 2.469 67 G HA2 -0.337 3.625 3.960 0.004 0.000 0.219 67 G HA3 -0.337 3.625 3.960 0.004 0.000 0.219 67 G C 1.393 176.365 174.900 0.121 0.000 1.150 67 G CA 1.436 46.595 45.100 0.098 0.000 0.763 67 G HN 0.627 nan 8.290 nan 0.000 0.561 68 N N -0.043 118.731 118.700 0.124 0.000 2.142 68 N HA 0.003 4.746 4.740 0.004 0.000 0.186 68 N C 2.201 177.839 175.510 0.214 0.000 1.023 68 N CA 0.672 53.806 53.050 0.141 0.000 0.852 68 N CB -0.113 38.449 38.487 0.126 0.000 0.998 68 N HN 0.280 nan 8.380 nan 0.000 0.424 69 I N 0.929 121.647 120.570 0.247 0.000 2.226 69 I HA -0.280 3.892 4.170 0.004 0.000 0.245 69 I C 2.510 178.854 176.117 0.377 0.000 1.100 69 I CA 1.113 62.621 61.300 0.347 0.000 1.374 69 I CB -0.189 37.965 38.000 0.256 0.000 1.057 69 I HN 0.288 nan 8.210 nan 0.000 0.413 70 M N 0.572 120.349 119.600 0.295 0.000 2.132 70 M HA -0.078 4.404 4.480 0.004 0.000 0.263 70 M C 2.024 178.496 176.300 0.287 0.000 1.065 70 M CA 2.175 57.651 55.300 0.292 0.000 1.122 70 M CB -0.307 32.416 32.600 0.206 0.000 1.365 70 M HN 0.156 nan 8.290 nan 0.000 0.411 71 G N -0.188 108.746 108.800 0.222 0.000 2.453 71 G HA2 -0.126 3.836 3.960 0.004 0.000 0.215 71 G HA3 -0.126 3.836 3.960 0.004 0.000 0.215 71 G C 1.186 176.218 174.900 0.221 0.000 1.147 71 G CA 0.511 45.732 45.100 0.200 0.000 0.802 71 G HN 0.421 nan 8.290 nan 0.000 0.535 72 N N -0.297 118.438 118.700 0.058 0.000 2.349 72 N HA 0.133 4.875 4.740 0.004 0.000 0.180 72 N C 1.484 176.511 175.510 -0.806 0.000 1.024 72 N CA 0.695 53.505 53.050 -0.400 0.000 0.869 72 N CB -0.089 38.055 38.487 -0.572 0.000 1.022 72 N HN 0.375 nan 8.380 nan 0.000 0.433 73 F N -1.121 118.904 119.950 0.124 0.000 2.537 73 F HA 0.241 4.770 4.527 0.004 0.000 0.277 73 F C 0.557 176.631 175.800 0.457 0.000 1.013 73 F CA -0.222 57.838 58.000 0.101 0.000 1.332 73 F CB 0.053 39.145 39.000 0.153 0.000 1.108 73 F HN -0.068 nan 8.300 nan 0.000 0.679 74 H N 2.822 122.252 119.070 0.599 0.000 2.623 74 H HA 0.331 4.889 4.556 0.004 0.000 0.299 74 H C -2.348 173.248 175.328 0.447 0.000 1.052 74 H CA -3.215 53.148 56.048 0.525 0.000 1.231 74 H CB 1.171 31.160 29.762 0.378 0.000 1.389 74 H HN -0.205 nan 8.280 nan 0.000 0.469 75 P HA 0.032 nan 4.420 nan 0.000 0.271 75 P C -0.499 176.470 177.300 -0.552 0.000 1.535 75 P CA 0.623 63.490 63.100 -0.389 0.000 0.820 75 P CB -0.079 31.274 31.700 -0.578 0.000 1.606 76 H N -1.574 117.404 119.070 -0.152 0.000 3.024 76 H HA 0.451 5.009 4.556 0.004 0.000 0.305 76 H C 0.708 176.070 175.328 0.057 0.000 1.506 76 H CA -1.080 54.925 56.048 -0.071 0.000 1.324 76 H CB 0.550 30.237 29.762 -0.124 0.000 1.925 76 H HN -0.089 nan 8.280 nan 0.000 0.661 77 G N 0.481 109.426 108.800 0.240 0.000 2.380 77 G HA2 -0.058 3.904 3.960 0.004 0.000 0.242 77 G HA3 -0.058 3.904 3.960 0.004 0.000 0.242 77 G C 0.581 175.602 174.900 0.202 0.000 1.298 77 G CA 0.067 45.272 45.100 0.176 0.000 0.878 77 G HN 0.651 nan 8.290 nan 0.000 0.542 78 D N 1.129 121.626 120.400 0.161 0.000 2.144 78 D HA -0.223 4.419 4.640 0.004 0.000 0.199 78 D C 2.362 178.777 176.300 0.192 0.000 0.984 78 D CA 1.657 55.758 54.000 0.169 0.000 0.834 78 D CB -0.594 40.273 40.800 0.113 0.000 0.955 78 D HN 0.411 nan 8.370 nan 0.000 0.465 79 S N 0.404 116.203 115.700 0.165 0.000 2.370 79 S HA -0.213 4.259 4.470 0.004 0.000 0.226 79 S C 2.121 176.835 174.600 0.190 0.000 1.033 79 S CA 1.429 59.739 58.200 0.182 0.000 1.011 79 S CB -0.831 62.452 63.200 0.138 0.000 0.852 79 S HN 0.322 nan 8.310 nan 0.000 0.457 80 S N 2.610 118.413 115.700 0.172 0.000 2.355 80 S HA 0.057 4.530 4.470 0.004 0.000 0.222 80 S C 1.901 176.583 174.600 0.137 0.000 1.031 80 S CA 1.378 59.667 58.200 0.148 0.000 0.993 80 S CB -0.653 62.647 63.200 0.166 0.000 0.859 80 S HN 0.504 nan 8.310 nan 0.000 0.453 81 I N 0.262 120.944 120.570 0.187 0.000 2.127 81 I HA -0.236 3.937 4.170 0.004 0.000 0.241 81 I C 2.413 178.609 176.117 0.131 0.000 1.075 81 I CA 1.751 63.134 61.300 0.138 0.000 1.334 81 I CB -0.494 37.631 38.000 0.208 0.000 1.040 81 I HN 0.228 nan 8.210 nan 0.000 0.405 82 Y N 2.135 122.477 120.300 0.070 0.000 2.145 82 Y HA -0.305 4.247 4.550 0.004 0.000 0.286 82 Y C 2.249 178.179 175.900 0.051 0.000 1.145 82 Y CA 1.851 59.989 58.100 0.063 0.000 1.148 82 Y CB -0.425 38.080 38.460 0.076 0.000 0.981 82 Y HN 0.203 nan 8.280 nan 0.000 0.507 83 D N 0.073 120.479 120.400 0.009 0.000 2.104 83 D HA -0.215 4.427 4.640 0.004 0.000 0.194 83 D C 2.312 178.529 176.300 -0.139 0.000 0.994 83 D CA 1.685 55.632 54.000 -0.089 0.000 0.830 83 D CB -0.790 40.029 40.800 0.032 0.000 0.959 83 D HN 0.465 nan 8.370 nan 0.000 0.452 84 A N 0.695 123.467 122.820 -0.080 0.000 1.940 84 A HA -0.192 4.130 4.320 0.004 0.000 0.219 84 A C 2.203 179.710 177.584 -0.128 0.000 1.176 84 A CA 1.713 53.695 52.037 -0.092 0.000 0.631 84 A CB -0.644 18.312 19.000 -0.073 0.000 0.814 84 A HN 0.237 nan 8.150 nan 0.000 0.446 85 M N -0.315 119.197 119.600 -0.147 0.000 2.065 85 M HA -0.161 4.321 4.480 0.004 0.000 0.259 85 M C 1.979 178.151 176.300 -0.213 0.000 1.069 85 M CA 2.231 57.437 55.300 -0.156 0.000 1.110 85 M CB -0.303 32.221 32.600 -0.127 0.000 1.328 85 M HN 0.211 nan 8.290 nan 0.000 0.405 86 V N 0.395 120.094 119.914 -0.359 0.000 2.324 86 V HA -0.336 3.786 4.120 0.004 0.000 0.250 86 V C 2.415 178.387 176.094 -0.203 0.000 1.060 86 V CA 2.436 64.553 62.300 -0.305 0.000 1.042 86 V CB -1.065 30.538 31.823 -0.367 0.000 0.650 86 V HN 0.546 nan 8.190 nan 0.000 0.450 87 R N -0.259 120.125 120.500 -0.194 0.000 2.083 87 R HA -0.161 4.181 4.340 0.004 0.000 0.237 87 R C 2.333 178.507 176.300 -0.210 0.000 1.137 87 R CA 1.920 57.898 56.100 -0.203 0.000 0.951 87 R CB -0.279 29.930 30.300 -0.152 0.000 0.851 87 R HN 0.455 nan 8.270 nan 0.000 0.434 88 M N 0.265 119.773 119.600 -0.154 0.000 2.346 88 M HA -0.117 4.365 4.480 0.004 0.000 0.263 88 M C 1.927 178.159 176.300 -0.113 0.000 1.064 88 M CA 1.668 56.896 55.300 -0.120 0.000 1.083 88 M CB -0.130 32.416 32.600 -0.091 0.000 1.399 88 M HN 0.195 nan 8.290 nan 0.000 0.435 89 S N -0.534 115.093 115.700 -0.122 0.000 2.631 89 S HA 0.041 4.513 4.470 0.004 0.000 0.217 89 S C 0.547 175.070 174.600 -0.129 0.000 0.958 89 S CA -0.237 57.916 58.200 -0.077 0.000 0.920 89 S CB -0.102 63.084 63.200 -0.024 0.000 0.776 89 S HN 0.486 nan 8.310 nan 0.000 0.517 90 Q N 2.253 121.874 119.800 -0.298 0.000 2.563 90 Q HA 0.297 4.640 4.340 0.004 0.000 0.232 90 Q C 0.976 176.670 176.000 -0.509 0.000 1.106 90 Q CA -0.382 55.025 55.803 -0.660 0.000 0.913 90 Q CB 0.713 28.676 28.738 -1.291 0.000 1.175 90 Q HN 0.804 nan 8.270 nan 0.000 0.540 91 N N 1.205 119.837 118.700 -0.113 0.000 2.182 91 N HA -0.286 4.456 4.740 0.004 0.000 0.192 91 N C 1.414 177.007 175.510 0.138 0.000 1.007 91 N CA 1.837 54.925 53.050 0.062 0.000 0.873 91 N CB -0.214 38.380 38.487 0.178 0.000 0.998 91 N HN 0.736 nan 8.380 nan 0.000 0.436 92 W N 0.572 121.904 121.300 0.054 0.000 2.409 92 W HA 0.205 4.867 4.660 0.004 0.000 0.299 92 W C 2.688 179.277 176.519 0.116 0.000 1.203 92 W CA 1.246 58.633 57.345 0.069 0.000 1.298 92 W CB -0.378 29.100 29.460 0.030 0.000 1.127 92 W HN 0.088 nan 8.180 nan 0.000 0.528 93 K N 1.254 121.353 120.400 -0.503 0.000 2.007 93 K HA 0.015 4.337 4.320 0.004 0.000 0.206 93 K C 0.657 177.284 176.600 0.046 0.000 1.047 93 K CA 1.399 57.549 56.287 -0.229 0.000 0.937 93 K CB -1.579 30.658 32.500 -0.438 0.000 0.718 93 K HN 0.531 nan 8.250 nan 0.000 0.438 94 N N -1.228 117.420 118.700 -0.087 0.000 2.524 94 N HA 0.461 5.203 4.740 0.004 0.000 0.283 94 N C 1.216 176.718 175.510 -0.012 0.000 1.142 94 N CA 0.297 53.328 53.050 -0.032 0.000 0.984 94 N CB 1.632 40.077 38.487 -0.071 0.000 1.155 94 N HN 0.385 nan 8.380 nan 0.000 0.467 95 R N 0.987 121.470 120.500 -0.028 0.000 2.127 95 R HA 0.147 4.489 4.340 0.004 0.000 0.217 95 R C 0.279 176.549 176.300 -0.049 0.000 1.074 95 R CA 1.091 57.168 56.100 -0.038 0.000 0.991 95 R CB -0.655 29.597 30.300 -0.081 0.000 0.895 95 R HN 0.715 nan 8.270 nan 0.000 0.450 96 E N 0.086 120.249 120.200 -0.063 0.000 2.593 96 E HA 0.349 4.701 4.350 0.004 0.000 0.232 96 E C -0.973 175.599 176.600 -0.048 0.000 1.026 96 E CA -0.489 55.865 56.400 -0.078 0.000 0.772 96 E CB 0.839 30.433 29.700 -0.177 0.000 1.310 96 E HN 0.427 nan 8.360 nan 0.000 0.413 97 I N 3.194 123.742 120.570 -0.037 0.000 2.996 97 I HA -0.221 3.951 4.170 0.004 0.000 0.311 97 I C 0.211 176.314 176.117 -0.023 0.000 1.219 97 I CA 1.080 62.358 61.300 -0.037 0.000 1.452 97 I CB 0.591 38.578 38.000 -0.021 0.000 1.319 97 I HN 0.697 nan 8.210 nan 0.000 0.564 98 L N 7.645 128.852 121.223 -0.026 0.000 2.906 98 L HA 0.305 4.647 4.340 0.004 0.000 0.255 98 L C -0.717 176.142 176.870 -0.018 0.000 1.166 98 L CA -0.103 54.730 54.840 -0.012 0.000 0.977 98 L CB 0.422 42.474 42.059 -0.012 0.000 1.313 98 L HN 0.312 nan 8.230 nan 0.000 0.549 99 V N -0.236 119.665 119.914 -0.022 0.000 2.733 99 V HA 0.271 4.394 4.120 0.004 0.000 0.306 99 V C -0.687 175.411 176.094 0.006 0.000 1.084 99 V CA -0.736 61.553 62.300 -0.019 0.000 0.905 99 V CB 2.743 34.547 31.823 -0.032 0.000 1.010 99 V HN 0.097 nan 8.190 nan 0.000 0.424 100 E N 4.410 124.613 120.200 0.005 0.000 2.134 100 E HA 0.587 4.940 4.350 0.004 0.000 0.278 100 E C -0.796 175.898 176.600 0.157 0.000 0.959 100 E CA -0.447 55.999 56.400 0.076 0.000 0.783 100 E CB 2.395 32.111 29.700 0.026 0.000 1.095 100 E HN 0.567 nan 8.360 nan 0.000 0.399 101 M N 2.803 122.546 119.600 0.238 0.000 2.321 101 M HA 0.270 4.752 4.480 0.004 0.000 0.315 101 M C -1.298 175.227 176.300 0.375 0.000 1.052 101 M CA -0.470 55.002 55.300 0.286 0.000 0.936 101 M CB 1.614 34.322 32.600 0.181 0.000 1.639 101 M HN 0.567 nan 8.290 nan 0.000 0.433 102 H N 3.011 122.213 119.070 0.220 0.000 2.488 102 H HA 0.656 5.215 4.556 0.004 0.000 0.322 102 H C 0.203 175.584 175.328 0.088 0.000 1.078 102 H CA 0.206 56.291 56.048 0.062 0.000 1.260 102 H CB 1.192 30.877 29.762 -0.128 0.000 1.425 102 H HN 1.000 nan 8.280 nan 0.000 0.471 103 G N 3.028 111.902 108.800 0.122 0.000 2.362 103 G HA2 -0.263 3.700 3.960 0.004 0.000 0.517 103 G HA3 -0.263 3.700 3.960 0.004 0.000 0.517 103 G C -0.870 174.090 174.900 0.100 0.000 1.256 103 G CA -0.974 44.182 45.100 0.092 0.000 1.027 103 G HN 0.610 nan 8.290 nan 0.000 0.491 104 N N 1.820 120.570 118.700 0.082 0.000 2.402 104 N HA 0.166 4.908 4.740 0.004 0.000 0.259 104 N C 0.914 176.504 175.510 0.133 0.000 1.167 104 N CA 0.242 53.339 53.050 0.078 0.000 0.949 104 N CB -0.179 38.322 38.487 0.023 0.000 1.212 104 N HN 0.654 nan 8.380 nan 0.000 0.493 105 N N 2.981 121.777 118.700 0.159 0.000 2.380 105 N HA 0.213 4.955 4.740 0.004 0.000 0.255 105 N C 0.648 176.303 175.510 0.242 0.000 1.158 105 N CA -0.043 53.114 53.050 0.178 0.000 0.878 105 N CB -0.109 38.477 38.487 0.164 0.000 1.138 105 N HN 0.575 nan 8.380 nan 0.000 0.509 106 G N 0.173 109.096 108.800 0.205 0.000 2.698 106 G HA2 -0.010 3.952 3.960 0.004 0.000 0.225 106 G HA3 -0.010 3.952 3.960 0.004 0.000 0.225 106 G C -0.681 174.309 174.900 0.151 0.000 1.345 106 G CA -0.186 45.047 45.100 0.222 0.000 0.871 106 G HN 1.198 nan 8.290 nan 0.000 0.540 107 S N -2.288 113.377 115.700 -0.059 0.000 2.703 107 S HA 0.655 5.127 4.470 0.004 0.000 0.273 107 S C 1.122 175.229 174.600 -0.821 0.000 1.178 107 S CA 0.258 58.101 58.200 -0.595 0.000 0.838 107 S CB 0.944 63.950 63.200 -0.324 0.000 1.178 107 S HN 0.987 nan 8.310 nan 0.000 0.494 108 M N 0.840 119.852 119.600 -0.980 0.000 2.200 108 M HA 0.051 4.533 4.480 0.004 0.000 0.265 108 M C 0.391 176.508 176.300 -0.305 0.000 1.066 108 M CA 1.152 56.033 55.300 -0.699 0.000 1.127 108 M CB -0.639 31.602 32.600 -0.598 0.000 1.379 108 M HN 0.619 nan 8.290 nan 0.000 0.420 109 D N 0.598 120.850 120.400 -0.246 0.000 2.379 109 D HA 0.027 4.669 4.640 0.004 0.000 0.243 109 D C 1.342 177.588 176.300 -0.089 0.000 1.088 109 D CA 0.903 54.821 54.000 -0.136 0.000 0.925 109 D CB -0.399 40.334 40.800 -0.113 0.000 0.888 109 D HN 0.589 nan 8.370 nan 0.000 0.529 110 G N 1.438 110.186 108.800 -0.087 0.000 2.162 110 G HA2 -0.309 3.653 3.960 0.004 0.000 0.260 110 G HA3 -0.309 3.653 3.960 0.004 0.000 0.260 110 G C -0.057 174.850 174.900 0.011 0.000 0.976 110 G CA 0.360 45.451 45.100 -0.014 0.000 0.655 110 G HN 0.460 nan 8.290 nan 0.000 0.533 111 D N 0.483 120.879 120.400 -0.007 0.000 2.368 111 D HA 0.484 5.126 4.640 0.004 0.000 0.240 111 D C -2.362 173.967 176.300 0.048 0.000 1.169 111 D CA -1.559 52.448 54.000 0.011 0.000 0.906 111 D CB 0.165 40.959 40.800 -0.009 0.000 1.187 111 D HN 0.187 nan 8.370 nan 0.000 0.435 112 P HA 0.240 nan 4.420 nan 0.000 0.275 112 P C -2.418 174.933 177.300 0.086 0.000 1.276 112 P CA -1.089 62.053 63.100 0.071 0.000 0.782 112 P CB 0.140 31.874 31.700 0.056 0.000 0.851 113 P HA 0.034 nan 4.420 nan 0.000 0.266 113 P C -0.011 177.389 177.300 0.167 0.000 1.193 113 P CA 0.174 63.364 63.100 0.150 0.000 0.770 113 P CB 0.411 32.209 31.700 0.164 0.000 0.836 114 A N 2.611 125.525 122.820 0.155 0.000 2.406 114 A HA 0.482 4.804 4.320 0.004 0.000 0.243 114 A C 0.615 178.370 177.584 0.286 0.000 1.082 114 A CA 0.093 52.210 52.037 0.133 0.000 0.786 114 A CB -0.359 18.666 19.000 0.041 0.000 1.029 114 A HN 0.635 nan 8.150 nan 0.000 0.495 115 A N 1.485 124.491 122.820 0.310 0.000 2.448 115 A HA 0.367 4.690 4.320 0.004 0.000 0.239 115 A C 1.392 178.939 177.584 -0.060 0.000 1.080 115 A CA 0.397 52.528 52.037 0.157 0.000 0.779 115 A CB -0.287 18.827 19.000 0.189 0.000 1.026 115 A HN 1.510 nan 8.150 nan 0.000 0.499 116 M N 1.074 120.280 119.600 -0.656 0.000 2.446 116 M HA -0.118 4.364 4.480 0.004 0.000 0.263 116 M C 1.579 177.747 176.300 -0.221 0.000 1.066 116 M CA 2.129 56.976 55.300 -0.755 0.000 1.087 116 M CB -0.439 31.544 32.600 -1.028 0.000 1.406 116 M HN 0.793 nan 8.290 nan 0.000 0.459 117 R N -0.584 119.802 120.500 -0.190 0.000 2.299 117 R HA -0.018 4.325 4.340 0.004 0.000 0.197 117 R C 0.396 176.546 176.300 -0.251 0.000 0.971 117 R CA 0.791 56.759 56.100 -0.220 0.000 1.030 117 R CB -0.351 29.759 30.300 -0.316 0.000 0.932 117 R HN 0.463 nan 8.270 nan 0.000 0.477 118 Y N 1.098 121.399 120.300 0.002 0.000 2.558 118 Y HA 0.128 4.680 4.550 0.004 0.000 0.273 118 Y C 1.411 177.357 175.900 0.076 0.000 1.100 118 Y CA 0.641 58.764 58.100 0.039 0.000 1.276 118 Y CB 0.366 38.852 38.460 0.045 0.000 1.196 118 Y HN 0.098 nan 8.280 nan 0.000 0.527 119 T N -0.700 114.014 114.554 0.268 0.000 2.788 119 T HA 0.466 4.819 4.350 0.004 0.000 0.280 119 T C -0.263 174.577 174.700 0.233 0.000 0.984 119 T CA -0.682 61.579 62.100 0.268 0.000 0.972 119 T CB 1.652 70.727 68.868 0.345 0.000 1.039 119 T HN 0.103 nan 8.240 nan 0.000 0.530 120 E N -0.718 119.642 120.200 0.266 0.000 2.356 120 E HA 0.604 4.956 4.350 0.004 0.000 0.275 120 E C -1.272 175.523 176.600 0.325 0.000 0.904 120 E CA -1.257 55.302 56.400 0.266 0.000 0.757 120 E CB 2.394 32.254 29.700 0.268 0.000 1.232 120 E HN 0.962 nan 8.360 nan 0.000 0.442 121 A N 2.142 125.113 122.820 0.252 0.000 2.587 121 A HA 0.819 5.141 4.320 0.004 0.000 0.293 121 A C -1.042 176.520 177.584 -0.037 0.000 1.087 121 A CA -0.822 51.311 52.037 0.160 0.000 0.692 121 A CB 1.682 20.758 19.000 0.127 0.000 1.291 121 A HN 0.702 nan 8.150 nan 0.000 0.407 122 R N 0.659 121.016 120.500 -0.239 0.000 2.869 122 R HA 0.829 5.172 4.340 0.004 0.000 0.263 122 R C -1.240 174.972 176.300 -0.147 0.000 1.066 122 R CA -0.891 55.057 56.100 -0.252 0.000 0.960 122 R CB 0.734 30.750 30.300 -0.473 0.000 1.221 122 R HN 0.517 nan 8.270 nan 0.000 0.474 123 L N 1.137 122.313 121.223 -0.078 0.000 2.475 123 L HA 0.271 4.613 4.340 0.004 0.000 0.253 123 L C 0.945 177.822 176.870 0.012 0.000 1.198 123 L CA -0.442 54.386 54.840 -0.021 0.000 0.814 123 L CB 1.329 43.392 42.059 0.006 0.000 1.134 123 L HN 0.965 nan 8.230 nan 0.000 0.478 124 S N -0.776 114.939 115.700 0.026 0.000 2.607 124 S HA 0.099 4.571 4.470 0.004 0.000 0.272 124 S C 0.735 175.350 174.600 0.025 0.000 1.166 124 S CA -0.256 57.964 58.200 0.033 0.000 1.021 124 S CB 1.179 64.384 63.200 0.009 0.000 1.113 124 S HN 0.715 nan 8.310 nan 0.000 0.531 125 E N -0.315 119.800 120.200 -0.143 0.000 2.042 125 E HA 0.010 4.362 4.350 0.004 0.000 0.189 125 E C 1.954 178.573 176.600 0.032 0.000 0.974 125 E CA 0.565 56.711 56.400 -0.423 0.000 0.806 125 E CB -0.259 29.019 29.700 -0.703 0.000 0.769 125 E HN 0.689 nan 8.360 nan 0.000 0.451 126 I N 0.682 121.299 120.570 0.078 0.000 2.454 126 I HA -0.216 3.956 4.170 0.004 0.000 0.254 126 I C 2.174 178.341 176.117 0.083 0.000 1.156 126 I CA 1.187 62.403 61.300 -0.141 0.000 1.433 126 I CB -0.060 37.596 38.000 -0.572 0.000 1.082 126 I HN 0.234 nan 8.210 nan 0.000 0.432 127 A N 0.553 123.418 122.820 0.075 0.000 1.940 127 A HA -0.147 4.175 4.320 0.004 0.000 0.219 127 A C 2.369 179.992 177.584 0.066 0.000 1.176 127 A CA 1.627 53.707 52.037 0.071 0.000 0.631 127 A CB -1.584 17.434 19.000 0.031 0.000 0.814 127 A HN 0.517 nan 8.150 nan 0.000 0.446 128 G N -1.506 107.341 108.800 0.078 0.000 2.469 128 G HA2 -0.277 3.686 3.960 0.004 0.000 0.220 128 G HA3 -0.277 3.686 3.960 0.004 0.000 0.220 128 G C 1.420 176.290 174.900 -0.050 0.000 1.136 128 G CA 1.251 46.360 45.100 0.016 0.000 0.759 128 G HN 0.565 nan 8.290 nan 0.000 0.562 129 Y N 0.644 120.965 120.300 0.035 0.000 2.151 129 Y HA -0.119 4.433 4.550 0.004 0.000 0.284 129 Y C 2.864 178.745 175.900 -0.031 0.000 1.166 129 Y CA 1.233 59.356 58.100 0.039 0.000 1.163 129 Y CB -0.323 38.175 38.460 0.063 0.000 0.974 129 Y HN 0.089 nan 8.280 nan 0.000 0.511 130 L N -0.724 120.514 121.223 0.025 0.000 2.042 130 L HA -0.260 4.083 4.340 0.004 0.000 0.210 130 L C 1.997 178.825 176.870 -0.071 0.000 1.076 130 L CA 1.346 56.112 54.840 -0.123 0.000 0.749 130 L CB -0.741 41.209 42.059 -0.182 0.000 0.893 130 L HN 0.273 nan 8.230 nan 0.000 0.432 131 L N -0.574 120.621 121.223 -0.046 0.000 2.552 131 L HA -0.049 4.293 4.340 0.004 0.000 0.227 131 L C 1.387 178.229 176.870 -0.047 0.000 1.146 131 L CA -0.050 54.769 54.840 -0.035 0.000 0.858 131 L CB -0.461 41.585 42.059 -0.021 0.000 0.969 131 L HN 0.306 nan 8.230 nan 0.000 0.451 132 Q N 1.337 121.095 119.800 -0.070 0.000 2.320 132 Q HA -0.177 4.165 4.340 0.004 0.000 0.311 132 Q C -0.157 175.800 176.000 -0.072 0.000 1.083 132 Q CA 0.647 56.393 55.803 -0.094 0.000 1.001 132 Q CB 0.278 28.946 28.738 -0.116 0.000 1.074 132 Q HN 0.240 nan 8.270 nan 0.000 0.379 133 D N 2.309 122.666 120.400 -0.073 0.000 2.876 133 D HA -0.263 4.379 4.640 0.004 0.000 0.196 133 D C 0.611 176.853 176.300 -0.097 0.000 1.014 133 D CA 1.111 55.062 54.000 -0.082 0.000 1.012 133 D CB -1.350 39.402 40.800 -0.081 0.000 1.080 133 D HN 0.774 nan 8.370 nan 0.000 0.438 134 I N 1.252 121.790 120.570 -0.054 0.000 2.423 134 I HA -0.247 3.925 4.170 0.004 0.000 0.254 134 I C 2.151 178.252 176.117 -0.025 0.000 1.151 134 I CA 1.807 63.107 61.300 -0.000 0.000 1.421 134 I CB 0.157 38.206 38.000 0.081 0.000 1.079 134 I HN 0.091 nan 8.210 nan 0.000 0.431 135 E N 1.238 121.386 120.200 -0.087 0.000 2.502 135 E HA -0.097 4.255 4.350 0.004 0.000 0.194 135 E C 0.877 177.253 176.600 -0.373 0.000 1.062 135 E CA 0.638 56.948 56.400 -0.149 0.000 0.867 135 E CB -0.355 29.294 29.700 -0.085 0.000 0.888 135 E HN 0.436 nan 8.360 nan 0.000 0.510 136 K N 2.001 122.104 120.400 -0.494 0.000 3.174 136 K HA 0.231 4.553 4.320 0.004 0.000 0.207 136 K C 0.086 176.101 176.600 -0.974 0.000 1.190 136 K CA -0.380 55.224 56.287 -1.139 0.000 1.054 136 K CB -0.778 31.393 32.500 -0.550 0.000 1.154 136 K HN 0.137 nan 8.250 nan 0.000 0.495 137 K N 0.928 120.920 120.400 -0.680 0.000 3.777 137 K HA -0.177 4.146 4.320 0.004 0.000 0.276 137 K C 0.632 177.129 176.600 -0.171 0.000 0.877 137 K CA 1.105 57.200 56.287 -0.321 0.000 0.724 137 K CB -1.827 30.539 32.500 -0.224 0.000 1.589 137 K HN 0.794 nan 8.250 nan 0.000 0.444 138 T N -3.612 110.863 114.554 -0.131 0.000 3.054 138 T HA 0.351 4.703 4.350 0.004 0.000 0.255 138 T C 0.385 175.032 174.700 -0.087 0.000 1.035 138 T CA -0.337 61.696 62.100 -0.112 0.000 0.941 138 T CB 0.730 69.518 68.868 -0.134 0.000 1.026 138 T HN 0.070 nan 8.240 nan 0.000 0.533 139 V N 1.548 121.442 119.914 -0.033 0.000 3.108 139 V HA 0.417 4.540 4.120 0.004 0.000 0.287 139 V C -2.832 173.264 176.094 0.003 0.000 1.436 139 V CA -1.960 60.317 62.300 -0.038 0.000 1.001 139 V CB 2.633 34.407 31.823 -0.081 0.000 1.141 139 V HN 0.086 nan 8.190 nan 0.000 0.443 140 P HA 0.395 nan 4.420 nan 0.000 0.271 140 P C -1.278 175.941 177.300 -0.133 0.000 1.226 140 P CA 0.234 63.313 63.100 -0.035 0.000 0.765 140 P CB 0.049 31.723 31.700 -0.045 0.000 0.835 141 F N 1.829 121.691 119.950 -0.146 0.000 2.507 141 F HA 0.682 5.211 4.527 0.004 0.000 0.327 141 F C 0.638 176.316 175.800 -0.205 0.000 1.068 141 F CA -0.270 57.606 58.000 -0.207 0.000 0.965 141 F CB 1.704 40.548 39.000 -0.259 0.000 1.192 141 F HN 0.299 nan 8.300 nan 0.000 0.476 142 A N 1.802 124.595 122.820 -0.045 0.000 2.437 142 A HA 0.716 5.038 4.320 0.004 0.000 0.292 142 A C -1.978 175.560 177.584 -0.077 0.000 1.173 142 A CA -0.696 51.315 52.037 -0.043 0.000 0.785 142 A CB 0.630 19.642 19.000 0.020 0.000 1.351 142 A HN 0.782 nan 8.150 nan 0.000 0.431 143 W N 0.928 122.272 121.300 0.073 0.000 2.381 143 W HA 0.421 5.084 4.660 0.004 0.000 0.329 143 W C 0.900 177.431 176.519 0.020 0.000 1.157 143 W CA 0.006 57.382 57.345 0.050 0.000 1.240 143 W CB 0.949 30.428 29.460 0.030 0.000 1.199 143 W HN 0.920 nan 8.180 nan 0.000 0.579 144 N N 0.838 119.680 118.700 0.238 0.000 2.326 144 N HA 0.054 4.796 4.740 0.004 0.000 0.239 144 N C 0.886 176.350 175.510 -0.076 0.000 1.301 144 N CA -0.476 52.529 53.050 -0.075 0.000 0.909 144 N CB 0.464 38.712 38.487 -0.399 0.000 1.156 144 N HN 0.465 nan 8.380 nan 0.000 0.462 145 F N -1.422 118.600 119.950 0.120 0.000 2.161 145 F HA -0.068 4.461 4.527 0.004 0.000 0.300 145 F C 1.482 177.297 175.800 0.025 0.000 1.089 145 F CA 0.818 58.856 58.000 0.063 0.000 1.282 145 F CB -0.953 38.064 39.000 0.029 0.000 1.010 145 F HN 0.366 nan 8.300 nan 0.000 0.485 146 D N 0.083 120.622 120.400 0.232 0.000 2.263 146 D HA -0.139 4.503 4.640 0.004 0.000 0.208 146 D C 0.142 176.457 176.300 0.025 0.000 0.971 146 D CA 1.543 55.642 54.000 0.166 0.000 0.867 146 D CB -0.692 40.148 40.800 0.065 0.000 0.929 146 D HN 0.433 nan 8.370 nan 0.000 0.492 147 D N -2.030 118.371 120.400 0.002 0.000 2.718 147 D HA -0.147 4.496 4.640 0.004 0.000 0.242 147 D C 0.402 176.616 176.300 -0.143 0.000 1.123 147 D CA 1.120 55.041 54.000 -0.132 0.000 0.690 147 D CB -1.152 39.457 40.800 -0.319 0.000 1.059 147 D HN 0.348 nan 8.370 nan 0.000 0.429 148 T N -3.143 111.466 114.554 0.092 0.000 3.087 148 T HA 0.343 4.695 4.350 0.004 0.000 0.283 148 T C 0.258 175.118 174.700 0.267 0.000 0.956 148 T CA -0.077 62.088 62.100 0.108 0.000 0.894 148 T CB 0.900 69.778 68.868 0.017 0.000 1.160 148 T HN 0.315 nan 8.240 nan 0.000 0.532 149 E N 0.104 120.550 120.200 0.409 0.000 2.388 149 E HA 0.443 4.796 4.350 0.004 0.000 0.281 149 E C -1.867 174.848 176.600 0.192 0.000 1.046 149 E CA -0.782 55.758 56.400 0.233 0.000 0.825 149 E CB 1.562 31.287 29.700 0.042 0.000 1.243 149 E HN 0.148 nan 8.360 nan 0.000 0.438 150 K N 1.523 121.948 120.400 0.042 0.000 2.166 150 K HA 0.469 4.791 4.320 0.004 0.000 0.245 150 K C -0.880 175.929 176.600 0.349 0.000 0.967 150 K CA -0.823 55.459 56.287 -0.009 0.000 0.863 150 K CB 1.858 34.136 32.500 -0.369 0.000 1.107 150 K HN 0.386 nan 8.250 nan 0.000 0.436 151 E N 1.972 122.319 120.200 0.246 0.000 2.292 151 E HA 0.314 4.666 4.350 0.004 0.000 0.272 151 E C -2.705 173.372 176.600 -0.871 0.000 0.881 151 E CA -2.455 53.797 56.400 -0.247 0.000 0.754 151 E CB 2.273 31.943 29.700 -0.050 0.000 1.201 151 E HN 0.202 nan 8.360 nan 0.000 0.425 152 P HA 0.039 nan 4.420 nan 0.000 0.276 152 P C 0.570 177.443 177.300 -0.710 0.000 1.230 152 P CA -0.063 62.174 63.100 -1.438 0.000 0.776 152 P CB 0.862 31.881 31.700 -1.135 0.000 0.888 153 T N -0.080 114.169 114.554 -0.509 0.000 3.067 153 T HA 0.138 4.490 4.350 0.004 0.000 0.261 153 T C 0.557 175.091 174.700 -0.277 0.000 1.110 153 T CA 0.302 62.227 62.100 -0.293 0.000 1.113 153 T CB -0.160 68.601 68.868 -0.179 0.000 0.917 153 T HN 0.307 nan 8.240 nan 0.000 0.499 154 V N 0.588 120.315 119.914 -0.312 0.000 3.077 154 V HA 0.523 4.645 4.120 0.004 0.000 0.299 154 V C -1.649 174.315 176.094 -0.216 0.000 1.276 154 V CA -1.452 60.697 62.300 -0.252 0.000 0.993 154 V CB 2.158 33.841 31.823 -0.234 0.000 1.076 154 V HN 0.399 nan 8.190 nan 0.000 0.434 155 L N 6.112 127.236 121.223 -0.165 0.000 2.379 155 L HA 0.500 4.842 4.340 0.004 0.000 0.269 155 L C -1.613 175.265 176.870 0.012 0.000 1.084 155 L CA -1.758 53.018 54.840 -0.107 0.000 0.802 155 L CB 1.354 43.342 42.059 -0.117 0.000 1.175 155 L HN 0.430 nan 8.230 nan 0.000 0.448 156 P HA -0.206 nan 4.420 nan 0.000 0.218 156 P C 0.372 177.653 177.300 -0.031 0.000 1.146 156 P CA 1.222 64.281 63.100 -0.068 0.000 0.813 156 P CB 0.106 31.752 31.700 -0.090 0.000 0.778 157 A N -1.250 121.556 122.820 -0.023 0.000 2.136 157 A HA -0.133 4.189 4.320 0.004 0.000 0.274 157 A C 1.463 179.044 177.584 -0.005 0.000 1.388 157 A CA 0.473 52.475 52.037 -0.058 0.000 0.741 157 A CB -1.921 17.116 19.000 0.063 0.000 1.173 157 A HN 0.332 nan 8.150 nan 0.000 0.329 158 A N 0.508 123.327 122.820 -0.000 0.000 2.216 158 A HA 0.385 4.708 4.320 0.004 0.000 0.214 158 A C 0.707 178.457 177.584 0.276 0.000 1.160 158 A CA 1.561 53.692 52.037 0.157 0.000 0.725 158 A CB -0.549 18.632 19.000 0.301 0.000 0.784 158 A HN 2.065 nan 8.150 nan 0.000 0.472 159 F N -4.316 115.721 119.950 0.145 0.000 2.675 159 F HA 0.713 5.242 4.527 0.003 0.000 0.324 159 F C -3.250 172.504 175.800 -0.077 0.000 1.106 159 F CA -3.222 54.807 58.000 0.050 0.000 0.970 159 F CB 0.977 39.903 39.000 -0.124 0.000 1.385 159 F HN -0.284 nan 8.300 nan 0.000 0.489 160 P HA 0.206 nan 4.420 nan 0.000 0.219 160 P C -0.103 177.083 177.300 -0.189 0.000 1.832 160 P CA 0.122 62.834 63.100 -0.646 0.000 1.014 160 P CB 0.167 31.386 31.700 -0.802 0.000 1.939 161 N N 1.820 120.365 118.700 -0.258 0.000 2.192 161 N HA -0.191 4.551 4.740 0.004 0.000 0.188 161 N C 1.425 176.892 175.510 -0.073 0.000 1.013 161 N CA 1.196 54.204 53.050 -0.071 0.000 0.863 161 N CB -0.690 37.618 38.487 -0.299 0.000 0.990 161 N HN 0.194 nan 8.380 nan 0.000 0.430 162 L N -0.052 121.084 121.223 -0.145 0.000 1.971 162 L HA -0.205 4.137 4.340 0.004 0.000 0.215 162 L C 2.116 178.913 176.870 -0.122 0.000 1.072 162 L CA 1.540 56.304 54.840 -0.127 0.000 0.758 162 L CB -0.409 41.566 42.059 -0.140 0.000 0.889 162 L HN 0.316 nan 8.230 nan 0.000 0.433 163 L N -1.390 119.722 121.223 -0.185 0.000 2.072 163 L HA -0.192 4.150 4.340 0.004 0.000 0.205 163 L C 2.415 179.225 176.870 -0.100 0.000 1.079 163 L CA 0.678 55.361 54.840 -0.262 0.000 0.752 163 L CB -0.241 41.565 42.059 -0.422 0.000 0.906 163 L HN 0.119 nan 8.230 nan 0.000 0.436 164 V N 0.068 119.954 119.914 -0.047 0.000 2.223 164 V HA -0.279 3.843 4.120 0.004 0.000 0.244 164 V C 2.087 178.180 176.094 -0.002 0.000 1.045 164 V CA 1.998 64.300 62.300 0.003 0.000 1.000 164 V CB -0.518 31.320 31.823 0.025 0.000 0.635 164 V HN 0.477 nan 8.190 nan 0.000 0.445 165 N N -0.618 118.088 118.700 0.010 0.000 2.376 165 N HA 0.145 4.887 4.740 0.004 0.000 0.177 165 N C 1.030 176.525 175.510 -0.024 0.000 1.024 165 N CA 1.076 54.118 53.050 -0.013 0.000 0.893 165 N CB 0.403 38.892 38.487 0.004 0.000 0.980 165 N HN 0.601 nan 8.380 nan 0.000 0.439 166 G N 0.028 108.818 108.800 -0.017 0.000 2.584 166 G HA2 -0.151 3.812 3.960 0.004 0.000 0.229 166 G HA3 -0.151 3.812 3.960 0.004 0.000 0.229 166 G C -0.661 174.241 174.900 0.004 0.000 1.320 166 G CA 0.031 45.127 45.100 -0.006 0.000 0.891 166 G HN 0.513 nan 8.290 nan 0.000 0.573 167 S N -1.464 114.258 115.700 0.036 0.000 2.604 167 S HA 0.754 5.227 4.470 0.004 0.000 0.296 167 S C -0.632 174.007 174.600 0.064 0.000 1.097 167 S CA 1.099 59.319 58.200 0.032 0.000 0.883 167 S CB 0.976 64.174 63.200 -0.003 0.000 1.081 167 S HN 2.613 nan 8.310 nan 0.000 0.448 168 T N 0.197 114.785 114.554 0.057 0.000 2.982 168 T HA 0.746 5.099 4.350 0.004 0.000 0.321 168 T C 0.127 174.844 174.700 0.028 0.000 1.229 168 T CA 0.007 62.140 62.100 0.054 0.000 1.044 168 T CB 1.126 70.048 68.868 0.089 0.000 1.184 168 T HN 1.954 nan 8.240 nan 0.000 0.477 169 G N 1.827 110.638 108.800 0.019 0.000 3.198 169 G HA2 0.232 4.194 3.960 0.004 0.000 0.228 169 G HA3 0.232 4.194 3.960 0.004 0.000 0.228 169 G C -0.615 174.303 174.900 0.028 0.000 1.499 169 G CA -0.638 44.475 45.100 0.022 0.000 1.104 169 G HN 0.912 nan 8.290 nan 0.000 0.563 170 I N 2.562 123.146 120.570 0.023 0.000 2.468 170 I HA 0.475 4.647 4.170 0.004 0.000 0.284 170 I C 0.561 176.698 176.117 0.034 0.000 1.038 170 I CA -0.516 60.807 61.300 0.037 0.000 1.083 170 I CB 1.830 39.855 38.000 0.042 0.000 1.223 170 I HN 0.306 nan 8.210 nan 0.000 0.443 171 S N 4.950 120.680 115.700 0.050 0.000 2.993 171 S HA 0.823 5.296 4.470 0.004 0.000 0.281 171 S C -0.207 174.443 174.600 0.083 0.000 1.033 171 S CA -0.673 57.547 58.200 0.032 0.000 0.950 171 S CB 1.558 64.761 63.200 0.005 0.000 1.349 171 S HN 0.526 nan 8.310 nan 0.000 0.652 172 A N -0.449 122.419 122.820 0.080 0.000 2.253 172 A HA 0.692 5.015 4.320 0.004 0.000 0.316 172 A C 1.061 178.777 177.584 0.221 0.000 1.327 172 A CA -0.091 52.033 52.037 0.145 0.000 0.917 172 A CB -0.742 18.295 19.000 0.062 0.000 1.162 172 A HN 2.333 nan 8.150 nan 0.000 0.535 173 G N 1.214 110.114 108.800 0.165 0.000 2.284 173 G HA2 -0.269 3.693 3.960 0.004 0.000 0.247 173 G HA3 -0.269 3.693 3.960 0.004 0.000 0.247 173 G C -0.004 174.735 174.900 -0.268 0.000 1.012 173 G CA 0.759 45.863 45.100 0.007 0.000 0.618 173 G HN 0.897 nan 8.290 nan 0.000 0.521 174 Y N 0.331 120.654 120.300 0.038 0.000 2.576 174 Y HA 0.734 5.286 4.550 0.004 0.000 0.346 174 Y C 0.393 176.303 175.900 0.016 0.000 1.018 174 Y CA -0.532 57.582 58.100 0.024 0.000 1.050 174 Y CB 2.077 40.544 38.460 0.012 0.000 1.280 174 Y HN 0.539 nan 8.280 nan 0.000 0.474 175 A N 0.530 123.448 122.820 0.163 0.000 2.387 175 A HA 0.860 5.183 4.320 0.004 0.000 0.303 175 A C -1.047 176.593 177.584 0.094 0.000 1.145 175 A CA -0.802 51.295 52.037 0.100 0.000 0.801 175 A CB 1.909 20.944 19.000 0.058 0.000 1.342 175 A HN 0.571 nan 8.150 nan 0.000 0.440 176 T N 0.247 114.836 114.554 0.059 0.000 2.991 176 T HA 0.562 4.914 4.350 0.004 0.000 0.303 176 T C -2.097 172.628 174.700 0.043 0.000 1.015 176 T CA -0.369 61.761 62.100 0.050 0.000 1.007 176 T CB 0.762 69.649 68.868 0.031 0.000 1.034 176 T HN 0.574 nan 8.240 nan 0.000 0.446 177 D N 3.526 123.950 120.400 0.041 0.000 2.593 177 D HA 0.613 5.255 4.640 0.004 0.000 0.251 177 D C -0.687 175.659 176.300 0.077 0.000 1.140 177 D CA -0.137 53.891 54.000 0.047 0.000 0.855 177 D CB 1.344 42.112 40.800 -0.053 0.000 1.267 177 D HN 0.493 nan 8.370 nan 0.000 0.532 178 I N 3.157 123.798 120.570 0.119 0.000 2.569 178 I HA 0.403 4.575 4.170 0.004 0.000 0.290 178 I C -2.507 173.654 176.117 0.075 0.000 1.088 178 I CA -2.162 59.203 61.300 0.108 0.000 1.047 178 I CB 2.596 40.640 38.000 0.074 0.000 1.237 178 I HN 0.072 nan 8.210 nan 0.000 0.421 179 P HA 0.453 nan 4.420 nan 0.000 0.282 179 P C -2.690 174.358 177.300 -0.420 0.000 1.259 179 P CA -2.151 60.670 63.100 -0.464 0.000 0.826 179 P CB 0.269 31.424 31.700 -0.908 0.000 1.064 180 P HA 0.249 nan 4.420 nan 0.000 0.272 180 P C -0.914 176.069 177.300 -0.530 0.000 1.230 180 P CA 0.360 63.216 63.100 -0.407 0.000 0.788 180 P CB 0.267 31.705 31.700 -0.437 0.000 0.949 181 H N -0.784 118.134 119.070 -0.254 0.000 2.930 181 H HA 0.264 4.822 4.556 0.004 0.000 0.371 181 H C 0.001 175.241 175.328 -0.146 0.000 1.169 181 H CA -0.749 55.188 56.048 -0.186 0.000 1.157 181 H CB 0.851 30.537 29.762 -0.127 0.000 1.789 181 H HN 0.254 nan 8.280 nan 0.000 0.547 182 N N 2.358 121.052 118.700 -0.010 0.000 2.418 182 N HA -0.078 4.664 4.740 0.004 0.000 0.277 182 N C 1.580 177.066 175.510 -0.041 0.000 1.317 182 N CA 0.616 53.646 53.050 -0.033 0.000 0.922 182 N CB 0.276 38.750 38.487 -0.021 0.000 1.194 182 N HN 0.702 nan 8.380 nan 0.000 0.485 183 L N 4.567 125.733 121.223 -0.095 0.000 2.030 183 L HA -0.340 4.002 4.340 0.004 0.000 0.222 183 L C 2.619 179.437 176.870 -0.087 0.000 1.082 183 L CA 3.067 57.821 54.840 -0.143 0.000 0.785 183 L CB -2.094 39.807 42.059 -0.263 0.000 0.895 183 L HN 0.775 nan 8.230 nan 0.000 0.439 184 A N -1.106 121.677 122.820 -0.061 0.000 1.851 184 A HA -0.286 4.036 4.320 0.004 0.000 0.216 184 A C 2.156 179.736 177.584 -0.007 0.000 1.195 184 A CA 1.684 53.703 52.037 -0.030 0.000 0.622 184 A CB -0.889 18.101 19.000 -0.018 0.000 0.831 184 A HN 0.788 nan 8.150 nan 0.000 0.444 185 E N -0.444 119.764 120.200 0.013 0.000 2.070 185 E HA -0.182 4.171 4.350 0.004 0.000 0.197 185 E C 2.010 178.631 176.600 0.036 0.000 1.004 185 E CA 1.571 58.002 56.400 0.052 0.000 0.805 185 E CB -0.453 29.289 29.700 0.071 0.000 0.744 185 E HN 0.402 nan 8.360 nan 0.000 0.451 186 V N 1.896 121.808 119.914 -0.002 0.000 2.407 186 V HA -0.250 3.872 4.120 0.004 0.000 0.248 186 V C 2.278 178.334 176.094 -0.064 0.000 1.055 186 V CA 1.453 63.723 62.300 -0.051 0.000 1.049 186 V CB -0.465 31.295 31.823 -0.105 0.000 0.662 186 V HN 0.291 nan 8.190 nan 0.000 0.455 187 I N 0.006 120.545 120.570 -0.052 0.000 2.315 187 I HA -0.195 3.977 4.170 0.004 0.000 0.248 187 I C 2.246 178.333 176.117 -0.049 0.000 1.117 187 I CA 1.449 62.727 61.300 -0.037 0.000 1.404 187 I CB -0.765 37.224 38.000 -0.017 0.000 1.071 187 I HN 0.323 nan 8.210 nan 0.000 0.419 188 D N 1.535 121.897 120.400 -0.062 0.000 2.123 188 D HA -0.140 4.502 4.640 0.004 0.000 0.196 188 D C 2.287 178.398 176.300 -0.315 0.000 0.992 188 D CA 1.625 55.529 54.000 -0.159 0.000 0.833 188 D CB -0.054 40.705 40.800 -0.068 0.000 0.954 188 D HN 0.346 nan 8.370 nan 0.000 0.455 189 A N 1.285 124.019 122.820 -0.144 0.000 1.855 189 A HA -0.038 4.284 4.320 0.004 0.000 0.215 189 A C 2.371 179.935 177.584 -0.034 0.000 1.191 189 A CA 2.376 54.368 52.037 -0.075 0.000 0.613 189 A CB -0.936 18.085 19.000 0.035 0.000 0.829 189 A HN 0.225 nan 8.150 nan 0.000 0.442 190 A N -0.376 122.428 122.820 -0.026 0.000 1.884 190 A HA -0.146 4.177 4.320 0.004 0.000 0.219 190 A C 2.257 179.859 177.584 0.030 0.000 1.197 190 A CA 2.370 54.424 52.037 0.028 0.000 0.637 190 A CB -1.289 17.740 19.000 0.048 0.000 0.827 190 A HN 0.540 nan 8.150 nan 0.000 0.450 191 V N -1.607 118.298 119.914 -0.015 0.000 2.287 191 V HA -0.319 3.803 4.120 0.004 0.000 0.248 191 V C 2.345 178.406 176.094 -0.055 0.000 1.053 191 V CA 2.261 64.542 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 -0.186 119.981 120.300 -0.221 0.000 2.128 192 Y HA -0.315 4.238 4.550 0.004 0.000 0.284 192 Y C 2.643 178.522 175.900 -0.034 0.000 1.154 192 Y CA 2.296 60.306 58.100 -0.151 0.000 1.149 192 Y CB -0.167 38.134 38.460 -0.265 0.000 0.976 192 Y HN 0.106 nan 8.280 nan 0.000 0.505 193 M N -0.557 119.094 119.600 0.086 0.000 2.267 193 M HA -0.225 4.257 4.480 0.004 0.000 0.263 193 M C 1.858 178.104 176.300 -0.091 0.000 1.063 193 M CA 1.611 56.933 55.300 0.037 0.000 1.090 193 M CB -0.277 32.374 32.600 0.086 0.000 1.392 193 M HN 0.411 nan 8.290 nan 0.000 0.422 194 I N -0.218 120.291 120.570 -0.102 0.000 2.179 194 I HA -0.324 3.848 4.170 0.004 0.000 0.242 194 I C 1.914 177.825 176.117 -0.344 0.000 1.088 194 I CA 1.199 62.404 61.300 -0.158 0.000 1.357 194 I CB -0.522 37.464 38.000 -0.023 0.000 1.051 194 I HN 0.226 nan 8.210 nan 0.000 0.409 195 D N -0.023 120.140 120.400 -0.395 0.000 2.077 195 D HA -0.104 4.538 4.640 0.004 0.000 0.197 195 D C 0.842 176.725 176.300 -0.695 0.000 0.983 195 D CA 1.391 55.035 54.000 -0.593 0.000 0.841 195 D CB -0.481 39.863 40.800 -0.760 0.000 0.992 195 D HN 0.432 nan 8.370 nan 0.000 0.450 196 H N 0.270 119.050 119.070 -0.483 0.000 2.908 196 H HA 0.203 4.758 4.556 -0.002 0.000 0.269 196 H C -1.656 173.539 175.328 -0.221 0.000 1.303 196 H CA -1.396 54.430 56.048 -0.370 0.000 1.341 196 H CB 1.136 30.602 29.762 -0.494 0.000 1.519 196 H HN 0.055 nan 8.280 nan 0.000 0.505 197 P HA -0.161 nan 4.420 nan 0.000 0.215 197 P C 1.197 178.505 177.300 0.012 0.000 1.157 197 P CA 1.417 64.480 63.100 -0.061 0.000 0.868 197 P CB 0.139 31.782 31.700 -0.095 0.000 0.788 198 T N -2.548 112.021 114.554 0.026 0.000 3.565 198 T HA 0.388 4.740 4.350 0.004 0.000 0.248 198 T C 0.704 175.456 174.700 0.086 0.000 1.033 198 T CA -0.304 61.824 62.100 0.046 0.000 0.952 198 T CB -1.300 67.588 68.868 0.033 0.000 1.072 198 T HN 0.080 nan 8.240 nan 0.000 0.609 199 A N 1.054 123.952 122.820 0.131 0.000 2.548 199 A HA 0.516 4.838 4.320 0.004 0.000 0.247 199 A C 0.888 178.558 177.584 0.142 0.000 1.067 199 A CA -0.311 51.858 52.037 0.219 0.000 0.757 199 A CB -0.426 18.778 19.000 0.340 0.000 0.996 199 A HN 0.875 nan 8.150 nan 0.000 0.504 200 K N 2.511 122.983 120.400 0.119 0.000 2.237 200 K HA 0.475 4.797 4.320 0.004 0.000 0.270 200 K C 0.954 177.593 176.600 0.065 0.000 1.015 200 K CA 0.036 56.365 56.287 0.070 0.000 0.949 200 K CB 0.069 32.595 32.500 0.042 0.000 0.976 200 K HN 0.650 nan 8.250 nan 0.000 0.472 201 I N 1.686 122.287 120.570 0.052 0.000 2.208 201 I HA -0.304 3.868 4.170 0.004 0.000 0.245 201 I C 2.908 179.047 176.117 0.036 0.000 1.097 201 I CA 2.418 63.753 61.300 0.058 0.000 1.363 201 I CB -0.564 37.470 38.000 0.058 0.000 1.051 201 I HN 0.921 nan 8.210 nan 0.000 0.413 202 D N 1.284 121.686 120.400 0.004 0.000 2.116 202 D HA -0.295 4.347 4.640 0.004 0.000 0.193 202 D C 2.395 178.655 176.300 -0.068 0.000 0.998 202 D CA 2.682 56.663 54.000 -0.032 0.000 0.836 202 D CB -0.687 40.090 40.800 -0.038 0.000 0.951 202 D HN 0.465 nan 8.370 nan 0.000 0.449 203 K N -0.434 119.923 120.400 -0.073 0.000 2.057 203 K HA 0.330 4.652 4.320 0.004 0.000 0.206 203 K C 2.845 179.351 176.600 -0.157 0.000 1.050 203 K CA 2.170 58.357 56.287 -0.166 0.000 0.935 203 K CB -1.663 30.741 32.500 -0.161 0.000 0.715 203 K HN 1.231 nan 8.250 nan 0.000 0.439 204 L N 0.079 121.310 121.223 0.013 0.000 2.083 204 L HA 0.037 4.380 4.340 0.004 0.000 0.209 204 L C 2.833 179.782 176.870 0.132 0.000 1.083 204 L CA 2.494 57.426 54.840 0.154 0.000 0.752 204 L CB -1.298 40.852 42.059 0.152 0.000 0.899 204 L HN 0.536 nan 8.230 nan 0.000 0.433 205 M N -0.093 119.543 119.600 0.060 0.000 2.202 205 M HA -0.194 4.288 4.480 0.004 0.000 0.262 205 M C 2.541 178.810 176.300 -0.051 0.000 1.063 205 M CA 2.089 57.416 55.300 0.045 0.000 1.097 205 M CB -1.245 31.348 32.600 -0.012 0.000 1.382 205 M HN 0.770 nan 8.290 nan 0.000 0.413 206 E N 0.437 120.517 120.200 -0.200 0.000 2.058 206 E HA -0.205 4.147 4.350 0.004 0.000 0.194 206 E C 1.648 178.024 176.600 -0.374 0.000 0.997 206 E CA 1.916 58.095 56.400 -0.369 0.000 0.801 206 E CB -1.229 28.103 29.700 -0.612 0.000 0.746 206 E HN 0.578 nan 8.360 nan 0.000 0.450 207 F N -0.447 119.466 119.950 -0.062 0.000 2.037 207 F HA 0.214 4.742 4.527 0.001 0.000 0.291 207 F C 1.648 177.454 175.800 0.010 0.000 1.137 207 F CA 0.345 58.327 58.000 -0.030 0.000 1.178 207 F CB -0.130 38.848 39.000 -0.036 0.000 0.995 207 F HN 0.077 nan 8.300 nan 0.000 0.472 208 L N 3.623 125.002 121.223 0.260 0.000 2.356 208 L HA 0.284 4.626 4.340 0.004 0.000 0.282 208 L C -2.671 174.345 176.870 0.244 0.000 1.132 208 L CA -1.560 53.412 54.840 0.220 0.000 0.923 208 L CB 0.362 42.534 42.059 0.189 0.000 1.278 208 L HN -0.149 nan 8.230 nan 0.000 0.436 209 P HA 0.409 nan 4.420 nan 0.000 0.280 209 P C -0.331 176.984 177.300 0.025 0.000 1.477 209 P CA -0.120 63.013 63.100 0.054 0.000 1.057 209 P CB 1.606 33.298 31.700 -0.013 0.000 1.181 210 G N 5.143 113.918 108.800 -0.041 0.000 2.846 210 G HA2 -0.153 3.809 3.960 0.004 0.000 0.660 210 G HA3 -0.153 3.809 3.960 0.004 0.000 0.660 210 G C -3.008 171.938 174.900 0.076 0.000 1.464 210 G CA -0.932 44.149 45.100 -0.032 0.000 0.891 210 G HN 0.314 nan 8.290 nan 0.000 0.552 211 P HA 0.489 nan 4.420 nan 0.000 0.341 211 P C -0.447 176.544 177.300 -0.516 0.000 1.332 211 P CA 0.113 62.804 63.100 -0.682 0.000 0.769 211 P CB 0.550 31.638 31.700 -1.020 0.000 1.726 212 D N -1.757 118.197 120.400 -0.742 0.000 2.362 212 D HA 0.236 4.878 4.640 0.004 0.000 0.228 212 D C -1.571 174.414 176.300 -0.525 0.000 1.326 212 D CA -0.314 53.427 54.000 -0.431 0.000 0.927 212 D CB -0.464 40.196 40.800 -0.234 0.000 1.501 212 D HN -0.075 nan 8.370 nan 0.000 0.519 213 F N 2.681 122.482 119.950 -0.249 0.000 2.443 213 F HA 0.310 4.840 4.527 0.004 0.000 0.353 213 F C -1.008 174.750 175.800 -0.070 0.000 1.101 213 F CA -1.645 56.205 58.000 -0.250 0.000 1.226 213 F CB 0.714 39.591 39.000 -0.204 0.000 1.140 213 F HN 0.206 nan 8.300 nan 0.000 0.557 214 P HA -0.124 nan 4.420 nan 0.000 0.220 214 P C 1.169 178.590 177.300 0.201 0.000 1.148 214 P CA 1.437 64.633 63.100 0.160 0.000 0.803 214 P CB -0.129 31.688 31.700 0.195 0.000 0.782 215 T N -4.641 110.075 114.554 0.269 0.000 3.194 215 T HA 0.388 4.740 4.350 0.004 0.000 0.251 215 T C 1.244 176.030 174.700 0.143 0.000 1.132 215 T CA 0.175 62.394 62.100 0.200 0.000 1.028 215 T CB -0.922 68.064 68.868 0.196 0.000 0.976 215 T HN 0.273 nan 8.240 nan 0.000 0.535 216 G N 1.900 110.791 108.800 0.153 0.000 2.574 216 G HA2 0.187 4.150 3.960 0.004 0.000 0.286 216 G HA3 0.187 4.150 3.960 0.004 0.000 0.286 216 G C 0.244 175.208 174.900 0.107 0.000 1.212 216 G CA 0.547 45.715 45.100 0.113 0.000 0.979 216 G HN 1.924 nan 8.290 nan 0.000 0.557 217 A N -3.652 119.210 122.820 0.069 0.000 6.250 217 A HA 0.478 4.801 4.320 0.004 0.000 0.247 217 A C 0.585 178.195 177.584 0.042 0.000 2.386 217 A CA 1.402 53.467 52.037 0.046 0.000 0.667 217 A CB -1.399 17.612 19.000 0.017 0.000 1.109 217 A HN 2.767 nan 8.150 nan 0.000 0.353 218 I N -0.421 120.160 120.570 0.019 0.000 2.354 218 I HA 0.793 4.965 4.170 0.004 0.000 0.292 218 I C 0.084 176.202 176.117 0.000 0.000 0.989 218 I CA -0.547 60.757 61.300 0.007 0.000 1.188 218 I CB 0.829 38.820 38.000 -0.016 0.000 1.342 218 I HN 0.813 nan 8.210 nan 0.000 0.457 219 I N 5.057 125.642 120.570 0.024 0.000 2.418 219 I HA 0.661 4.833 4.170 0.004 0.000 0.287 219 I C 0.280 176.406 176.117 0.016 0.000 1.008 219 I CA -0.723 60.605 61.300 0.046 0.000 1.104 219 I CB 1.480 39.551 38.000 0.118 0.000 1.264 219 I HN 0.883 nan 8.210 nan 0.000 0.438 220 Q N 3.686 123.488 119.800 0.004 0.000 2.321 220 Q HA 0.691 5.033 4.340 0.004 0.000 0.270 220 Q C 0.059 176.056 176.000 -0.005 0.000 1.032 220 Q CA -0.313 55.480 55.803 -0.016 0.000 0.784 220 Q CB 2.012 30.725 28.738 -0.042 0.000 1.264 220 Q HN 1.049 nan 8.270 nan 0.000 0.448 221 G N -0.490 108.298 108.800 -0.019 0.000 3.298 221 G HA2 0.413 4.376 3.960 0.004 0.000 0.226 221 G HA3 0.413 4.376 3.960 0.004 0.000 0.226 221 G C 0.823 175.685 174.900 -0.063 0.000 1.138 221 G CA 0.921 46.006 45.100 -0.025 0.000 1.136 221 G HN 1.426 nan 8.290 nan 0.000 0.618 222 R N -0.196 120.260 120.500 -0.073 0.000 2.133 222 R HA -0.120 4.222 4.340 0.004 0.000 0.245 222 R C 2.299 178.529 176.300 -0.116 0.000 1.137 222 R CA 3.394 59.431 56.100 -0.105 0.000 0.947 222 R CB -1.931 28.318 30.300 -0.084 0.000 0.865 222 R HN 1.357 nan 8.270 nan 0.000 0.437 223 D N 0.559 120.909 120.400 -0.084 0.000 2.116 223 D HA -0.221 4.422 4.640 0.004 0.000 0.193 223 D C 2.026 178.270 176.300 -0.093 0.000 0.998 223 D CA 1.373 55.327 54.000 -0.077 0.000 0.836 223 D CB -0.290 40.478 40.800 -0.054 0.000 0.951 223 D HN 0.666 nan 8.370 nan 0.000 0.449 224 E N -0.407 119.741 120.200 -0.087 0.000 2.047 224 E HA -0.073 4.279 4.350 0.004 0.000 0.191 224 E C 2.738 179.220 176.600 -0.198 0.000 0.987 224 E CA 1.323 57.666 56.400 -0.095 0.000 0.799 224 E CB -0.750 28.928 29.700 -0.036 0.000 0.752 224 E HN 0.724 nan 8.360 nan 0.000 0.449 225 I N 1.978 122.391 120.570 -0.260 0.000 2.264 225 I HA -0.278 3.895 4.170 0.004 0.000 0.248 225 I C 2.645 178.434 176.117 -0.547 0.000 1.111 225 I CA 2.869 63.858 61.300 -0.518 0.000 1.382 225 I CB -2.002 35.682 38.000 -0.527 0.000 1.060 225 I HN 0.277 nan 8.210 nan 0.000 0.418 226 K N 0.763 120.969 120.400 -0.323 0.000 2.001 226 K HA -0.226 4.096 4.320 0.004 0.000 0.214 226 K C 2.625 179.148 176.600 -0.129 0.000 1.050 226 K CA 3.276 59.443 56.287 -0.199 0.000 0.934 226 K CB -1.659 30.767 32.500 -0.124 0.000 0.718 226 K HN 1.018 nan 8.250 nan 0.000 0.443 227 K N 0.515 120.842 120.400 -0.121 0.000 2.063 227 K HA 0.207 4.529 4.320 0.004 0.000 0.208 227 K C 2.716 179.270 176.600 -0.077 0.000 1.048 227 K CA 2.029 58.271 56.287 -0.075 0.000 0.928 227 K CB -1.342 31.123 32.500 -0.059 0.000 0.713 227 K HN 0.868 nan 8.250 nan 0.000 0.442 228 A N 0.211 122.923 122.820 -0.182 0.000 1.841 228 A HA -0.080 4.243 4.320 0.004 0.000 0.216 228 A C 2.301 179.891 177.584 0.010 0.000 1.199 228 A CA 1.754 53.663 52.037 -0.214 0.000 0.621 228 A CB -0.803 17.672 19.000 -0.876 0.000 0.835 228 A HN 0.610 nan 8.150 nan 0.000 0.445 229 Y N 0.180 120.333 120.300 -0.246 0.000 2.298 229 Y HA -0.165 4.387 4.550 0.003 0.000 0.287 229 Y C 2.408 178.269 175.900 -0.065 0.000 1.164 229 Y CA 1.424 59.453 58.100 -0.119 0.000 1.229 229 Y CB -0.778 37.623 38.460 -0.098 0.000 0.977 229 Y HN 0.586 nan 8.280 nan 0.000 0.538 230 E N -0.009 120.246 120.200 0.092 0.000 2.012 230 E HA -0.121 4.232 4.350 0.004 0.000 0.192 230 E C 2.382 179.003 176.600 0.035 0.000 0.977 230 E CA 2.364 58.792 56.400 0.046 0.000 0.832 230 E CB -0.605 29.107 29.700 0.021 0.000 0.790 230 E HN 0.330 nan 8.360 nan 0.000 0.466 231 T N -3.463 111.107 114.554 0.027 0.000 2.851 231 T HA 0.207 4.559 4.350 0.004 0.000 0.262 231 T C 1.634 176.362 174.700 0.046 0.000 1.043 231 T CA 1.666 63.785 62.100 0.031 0.000 1.140 231 T CB -0.060 68.823 68.868 0.026 0.000 0.872 231 T HN 0.467 nan 8.240 nan 0.000 0.446 232 G N 0.606 109.442 108.800 0.060 0.000 2.797 232 G HA2 -0.076 3.887 3.960 0.004 0.000 0.195 232 G HA3 -0.076 3.887 3.960 0.004 0.000 0.195 232 G C -0.049 174.937 174.900 0.144 0.000 1.026 232 G CA -0.255 44.904 45.100 0.098 0.000 0.759 232 G HN 0.667 nan 8.290 nan 0.000 0.475 233 K N 0.583 121.045 120.400 0.103 0.000 2.138 233 K HA 0.639 4.962 4.320 0.004 0.000 0.263 233 K C 0.019 176.676 176.600 0.094 0.000 0.965 233 K CA 0.236 56.597 56.287 0.123 0.000 0.868 233 K CB 1.843 34.390 32.500 0.080 0.000 1.083 233 K HN 0.617 nan 8.250 nan 0.000 0.443 234 G N -0.230 108.670 108.800 0.167 0.000 2.702 234 G HA2 0.554 4.517 3.960 0.004 0.000 0.296 234 G HA3 0.554 4.517 3.960 0.004 0.000 0.296 234 G C -1.796 173.241 174.900 0.228 0.000 1.463 234 G CA -0.830 44.343 45.100 0.121 0.000 0.890 234 G HN 0.590 nan 8.290 nan 0.000 0.534 235 R N -0.276 120.308 120.500 0.140 0.000 2.393 235 R HA 0.928 5.271 4.340 0.004 0.000 0.315 235 R C -1.185 175.205 176.300 0.151 0.000 0.952 235 R CA -0.569 55.617 56.100 0.143 0.000 0.842 235 R CB 1.774 32.114 30.300 0.066 0.000 1.163 235 R HN 1.449 nan 8.270 nan 0.000 0.450 236 V N 1.967 122.015 119.914 0.224 0.000 3.001 236 V HA 0.760 4.883 4.120 0.004 0.000 0.314 236 V C -0.735 175.444 176.094 0.143 0.000 1.099 236 V CA -0.747 61.673 62.300 0.200 0.000 0.989 236 V CB 2.592 34.622 31.823 0.345 0.000 1.040 236 V HN 0.692 nan 8.190 nan 0.000 0.434 237 V N 4.767 124.726 119.914 0.075 0.000 2.435 237 V HA 0.552 4.675 4.120 0.004 0.000 0.290 237 V C -0.587 175.504 176.094 -0.006 0.000 1.030 237 V CA -0.329 61.981 62.300 0.016 0.000 0.881 237 V CB 1.946 33.749 31.823 -0.033 0.000 0.983 237 V HN 0.617 nan 8.190 nan 0.000 0.445 238 V N 5.186 125.077 119.914 -0.038 0.000 2.444 238 V HA 0.804 4.927 4.120 0.004 0.000 0.294 238 V C 0.255 176.301 176.094 -0.081 0.000 1.022 238 V CA -0.590 61.663 62.300 -0.080 0.000 0.850 238 V CB 1.491 33.212 31.823 -0.169 0.000 0.992 238 V HN 0.955 nan 8.190 nan 0.000 0.426 239 R N 2.424 122.875 120.500 -0.081 0.000 2.480 239 R HA 0.775 5.117 4.340 0.004 0.000 0.306 239 R C 0.337 176.659 176.300 0.037 0.000 0.958 239 R CA -0.076 55.984 56.100 -0.067 0.000 0.861 239 R CB 1.205 31.344 30.300 -0.268 0.000 1.171 239 R HN 1.033 nan 8.270 nan 0.000 0.445 240 S N 1.052 116.832 115.700 0.134 0.000 2.572 240 S HA 0.136 4.608 4.470 0.004 0.000 0.267 240 S C 0.203 174.891 174.600 0.147 0.000 1.361 240 S CA -0.410 57.864 58.200 0.123 0.000 1.009 240 S CB 0.603 63.873 63.200 0.115 0.000 0.888 240 S HN 0.727 nan 8.310 nan 0.000 0.553 241 K N 0.897 121.355 120.400 0.097 0.000 2.213 241 K HA 0.493 4.815 4.320 0.004 0.000 0.270 241 K C -0.255 176.395 176.600 0.083 0.000 1.002 241 K CA -0.075 56.264 56.287 0.087 0.000 0.868 241 K CB 0.639 33.172 32.500 0.056 0.000 1.093 241 K HN 0.917 nan 8.250 nan 0.000 0.454 242 T N 1.381 115.995 114.554 0.099 0.000 2.829 242 T HA 0.579 4.931 4.350 0.004 0.000 0.280 242 T C -0.402 174.328 174.700 0.052 0.000 0.999 242 T CA -0.614 61.531 62.100 0.075 0.000 0.983 242 T CB 1.264 70.195 68.868 0.104 0.000 0.968 242 T HN 0.636 nan 8.240 nan 0.000 0.446 243 E N -0.166 120.051 120.200 0.028 0.000 2.369 243 E HA 0.880 5.232 4.350 0.004 0.000 0.270 243 E C -0.616 175.990 176.600 0.011 0.000 0.909 243 E CA -0.352 56.060 56.400 0.021 0.000 0.775 243 E CB 1.126 30.835 29.700 0.016 0.000 1.270 243 E HN 1.850 nan 8.360 nan 0.000 0.445 244 I N -0.118 120.458 120.570 0.011 0.000 2.404 244 I HA 0.942 5.115 4.170 0.004 0.000 0.293 244 I C 0.166 176.285 176.117 0.002 0.000 0.992 244 I CA -0.282 61.021 61.300 0.005 0.000 1.149 244 I CB 0.498 38.502 38.000 0.007 0.000 1.315 244 I HN 1.166 nan 8.210 nan 0.000 0.446 245 E N 3.661 123.860 120.200 -0.002 0.000 2.222 245 E HA 0.855 5.207 4.350 0.004 0.000 0.267 245 E C -0.247 176.351 176.600 -0.004 0.000 0.884 245 E CA -0.427 55.971 56.400 -0.002 0.000 0.764 245 E CB 1.293 30.991 29.700 -0.004 0.000 1.169 245 E HN 1.906 nan 8.360 nan 0.000 0.413 246 K N -0.117 120.281 120.400 -0.003 0.000 2.182 246 K HA 0.907 5.230 4.320 0.004 0.000 0.262 246 K C -0.182 176.415 176.600 -0.005 0.000 0.957 246 K CA 0.021 56.306 56.287 -0.004 0.000 0.842 246 K CB 0.851 33.349 32.500 -0.002 0.000 1.099 246 K HN 1.880 nan 8.250 nan 0.000 0.438 247 L N 0.678 121.897 121.223 -0.006 0.000 2.333 247 L HA 0.905 5.248 4.340 0.004 0.000 0.280 247 L C 0.817 177.683 176.870 -0.006 0.000 1.004 247 L CA -0.887 53.949 54.840 -0.007 0.000 0.820 247 L CB 0.039 42.093 42.059 -0.008 0.000 1.247 247 L HN 1.278 nan 8.230 nan 0.000 0.416 248 K N 1.842 122.239 120.400 -0.006 0.000 2.258 248 K HA 0.471 4.793 4.320 0.004 0.000 0.266 248 K C 1.206 177.802 176.600 -0.006 0.000 1.204 248 K CA 0.801 57.085 56.287 -0.005 0.000 1.206 248 K CB -0.849 31.648 32.500 -0.005 0.000 0.854 248 K HN 2.780 nan 8.250 nan 0.000 0.453 249 G N 0.715 109.511 108.800 -0.006 0.000 2.665 249 G HA2 0.436 4.399 3.960 0.004 0.000 0.220 249 G HA3 0.436 4.399 3.960 0.004 0.000 0.220 249 G C 1.012 175.908 174.900 -0.008 0.000 1.002 249 G CA 0.484 45.580 45.100 -0.007 0.000 0.893 249 G HN 2.063 nan 8.290 nan 0.000 0.586 250 G N -0.269 108.527 108.800 -0.007 0.000 2.221 250 G HA2 -0.263 3.699 3.960 0.004 0.000 0.265 250 G HA3 -0.263 3.699 3.960 0.004 0.000 0.265 250 G C 0.156 175.051 174.900 -0.009 0.000 1.041 250 G CA 1.112 46.208 45.100 -0.007 0.000 0.807 250 G HN 0.780 nan 8.290 nan 0.000 0.502 251 K N -0.018 120.376 120.400 -0.009 0.000 2.259 251 K HA 0.715 5.037 4.320 0.004 0.000 0.249 251 K C 0.020 176.614 176.600 -0.010 0.000 0.942 251 K CA 0.146 56.427 56.287 -0.010 0.000 0.816 251 K CB 1.546 34.039 32.500 -0.011 0.000 1.155 251 K HN 0.419 nan 8.250 nan 0.000 0.428 252 E N 0.950 121.143 120.200 -0.012 0.000 2.248 252 E HA 0.534 4.886 4.350 0.004 0.000 0.267 252 E C -1.016 175.576 176.600 -0.014 0.000 0.877 252 E CA -0.894 55.500 56.400 -0.011 0.000 0.759 252 E CB 1.638 31.332 29.700 -0.010 0.000 1.182 252 E HN 0.612 nan 8.360 nan 0.000 0.418 253 Q N -0.607 119.185 119.800 -0.012 0.000 2.309 253 Q HA 0.843 5.186 4.340 0.004 0.000 0.264 253 Q C -0.051 175.939 176.000 -0.016 0.000 1.008 253 Q CA -0.219 55.575 55.803 -0.015 0.000 0.853 253 Q CB 1.297 30.028 28.738 -0.013 0.000 1.314 253 Q HN 2.159 nan 8.270 nan 0.000 0.448 254 I N 0.407 120.964 120.570 -0.022 0.000 2.355 254 I HA 0.902 5.075 4.170 0.004 0.000 0.288 254 I C 0.173 176.274 176.117 -0.025 0.000 0.999 254 I CA -0.681 60.603 61.300 -0.028 0.000 1.163 254 I CB 0.536 38.508 38.000 -0.047 0.000 1.316 254 I HN 1.458 nan 8.210 nan 0.000 0.454 255 V N 5.513 125.418 119.914 -0.016 0.000 2.513 255 V HA 0.892 5.015 4.120 0.004 0.000 0.299 255 V C -0.411 175.680 176.094 -0.006 0.000 1.035 255 V CA -1.070 61.223 62.300 -0.011 0.000 0.889 255 V CB 1.453 33.273 31.823 -0.005 0.000 0.988 255 V HN 0.805 nan 8.190 nan 0.000 0.440 256 I N 3.890 124.456 120.570 -0.006 0.000 2.436 256 I HA 0.554 4.726 4.170 0.004 0.000 0.289 256 I C 0.579 176.700 176.117 0.006 0.000 1.010 256 I CA -0.460 60.842 61.300 0.003 0.000 1.098 256 I CB 2.236 40.233 38.000 -0.005 0.000 1.266 256 I HN 0.683 nan 8.210 nan 0.000 0.434 257 T N 0.323 114.887 114.554 0.017 0.000 3.288 257 T HA 0.452 4.804 4.350 0.004 0.000 0.293 257 T C -0.021 174.692 174.700 0.022 0.000 1.008 257 T CA -0.364 61.745 62.100 0.014 0.000 0.929 257 T CB -0.079 68.799 68.868 0.016 0.000 1.152 257 T HN 0.628 nan 8.240 nan 0.000 0.517 258 E N 1.218 121.434 120.200 0.027 0.000 2.597 258 E HA 0.404 4.756 4.350 0.004 0.000 0.310 258 E C -1.123 175.497 176.600 0.033 0.000 0.970 258 E CA -0.775 55.646 56.400 0.034 0.000 0.819 258 E CB 2.059 31.785 29.700 0.043 0.000 1.267 258 E HN 0.534 nan 8.360 nan 0.000 0.411 259 I N -1.516 119.069 120.570 0.024 0.000 2.910 259 I HA 0.754 4.926 4.170 0.004 0.000 0.310 259 I C -2.626 173.490 176.117 -0.001 0.000 1.043 259 I CA -2.957 58.353 61.300 0.016 0.000 1.053 259 I CB 1.676 39.677 38.000 0.003 0.000 1.242 259 I HN 0.179 nan 8.210 nan 0.000 0.452 260 P HA 0.075 nan 4.420 nan 0.000 0.271 260 P C -0.908 176.337 177.300 -0.091 0.000 1.218 260 P CA 0.111 63.146 63.100 -0.108 0.000 0.780 260 P CB 0.172 31.808 31.700 -0.106 0.000 0.901 261 Y N 2.343 122.421 120.300 -0.371 0.000 3.059 261 Y HA 0.028 4.581 4.550 0.004 0.000 0.343 261 Y C 1.727 177.579 175.900 -0.080 0.000 1.273 261 Y CA 1.990 59.950 58.100 -0.233 0.000 1.572 261 Y CB -0.778 37.393 38.460 -0.481 0.000 1.228 261 Y HN 0.806 nan 8.280 nan 0.000 0.610 262 E N -0.283 119.612 120.200 -0.508 0.000 2.868 262 E HA -0.142 4.210 4.350 0.004 0.000 0.278 262 E C -0.489 176.031 176.600 -0.134 0.000 1.009 262 E CA 1.089 57.246 56.400 -0.406 0.000 0.856 262 E CB -2.605 26.824 29.700 -0.451 0.000 1.428 262 E HN 1.720 nan 8.360 nan 0.000 0.423 263 I N -0.211 120.312 120.570 -0.078 0.000 2.493 263 I HA 0.778 4.950 4.170 0.004 0.000 0.298 263 I C 0.489 176.587 176.117 -0.032 0.000 0.998 263 I CA -0.498 60.778 61.300 -0.040 0.000 1.137 263 I CB 1.910 39.893 38.000 -0.029 0.000 1.310 263 I HN 0.371 nan 8.210 nan 0.000 0.445 264 N N 3.965 122.650 118.700 -0.025 0.000 2.671 264 N HA 0.133 4.875 4.740 0.004 0.000 0.274 264 N C 1.514 176.998 175.510 -0.043 0.000 1.188 264 N CA 0.719 53.750 53.050 -0.031 0.000 1.065 264 N CB 0.960 39.437 38.487 -0.016 0.000 1.415 264 N HN 0.919 nan 8.380 nan 0.000 0.511 265 K N 2.547 122.908 120.400 -0.065 0.000 2.127 265 K HA -0.266 4.056 4.320 0.004 0.000 0.212 265 K C 1.998 178.566 176.600 -0.053 0.000 1.050 265 K CA 2.060 58.309 56.287 -0.064 0.000 0.929 265 K CB -1.075 31.369 32.500 -0.092 0.000 0.715 265 K HN 0.650 nan 8.250 nan 0.000 0.457 266 A N 1.270 124.056 122.820 -0.057 0.000 1.851 266 A HA -0.236 4.087 4.320 0.004 0.000 0.216 266 A C 2.351 179.919 177.584 -0.027 0.000 1.195 266 A CA 2.147 54.158 52.037 -0.043 0.000 0.622 266 A CB -0.699 18.276 19.000 -0.043 0.000 0.831 266 A HN 0.775 nan 8.150 nan 0.000 0.444 267 N N -0.223 118.464 118.700 -0.022 0.000 2.120 267 N HA -0.077 4.666 4.740 0.004 0.000 0.188 267 N C 1.773 177.278 175.510 -0.009 0.000 1.024 267 N CA 1.075 54.118 53.050 -0.012 0.000 0.852 267 N CB -0.227 38.256 38.487 -0.007 0.000 1.003 267 N HN 0.471 nan 8.380 nan 0.000 0.424 268 L N 0.908 122.123 121.223 -0.013 0.000 2.012 268 L HA -0.191 4.151 4.340 0.004 0.000 0.210 268 L C 1.873 178.738 176.870 -0.008 0.000 1.073 268 L CA 1.397 56.232 54.840 -0.009 0.000 0.748 268 L CB -0.360 41.691 42.059 -0.013 0.000 0.891 268 L HN 0.082 nan 8.230 nan 0.000 0.431 269 V N 0.216 120.121 119.914 -0.015 0.000 2.255 269 V HA -0.356 3.767 4.120 0.004 0.000 0.247 269 V C 2.877 178.967 176.094 -0.008 0.000 1.051 269 V CA 2.216 64.507 62.300 -0.014 0.000 1.018 269 V CB -0.735 31.075 31.823 -0.022 0.000 0.641 269 V HN 0.456 nan 8.190 nan 0.000 0.445 270 K N -0.158 120.238 120.400 -0.007 0.000 2.032 270 K HA -0.237 4.085 4.320 0.004 0.000 0.209 270 K C 2.444 179.048 176.600 0.007 0.000 1.048 270 K CA 2.131 58.417 56.287 -0.001 0.000 0.927 270 K CB -0.541 31.958 32.500 -0.002 0.000 0.712 270 K HN 0.565 nan 8.250 nan 0.000 0.441 271 K N 0.038 120.444 120.400 0.010 0.000 2.103 271 K HA 0.062 4.385 4.320 0.004 0.000 0.207 271 K C 2.199 178.816 176.600 0.030 0.000 1.048 271 K CA 1.652 57.952 56.287 0.021 0.000 0.930 271 K CB -0.661 31.852 32.500 0.022 0.000 0.716 271 K HN 0.596 nan 8.250 nan 0.000 0.444 272 I N 1.227 121.809 120.570 0.020 0.000 2.202 272 I HA -0.227 3.945 4.170 0.004 0.000 0.242 272 I C 2.911 179.040 176.117 0.019 0.000 1.091 272 I CA 2.003 63.317 61.300 0.023 0.000 1.368 272 I CB -0.995 37.008 38.000 0.005 0.000 1.058 272 I HN 0.495 nan 8.210 nan 0.000 0.410 273 D N 0.894 121.298 120.400 0.008 0.000 2.182 273 D HA -0.230 4.413 4.640 0.004 0.000 0.201 273 D C 1.863 178.167 176.300 0.008 0.000 0.986 273 D CA 1.790 55.792 54.000 0.003 0.000 0.847 273 D CB -1.248 39.551 40.800 -0.002 0.000 0.942 273 D HN 0.594 nan 8.370 nan 0.000 0.467 274 D N -0.477 119.933 120.400 0.016 0.000 2.144 274 D HA 0.197 4.839 4.640 0.004 0.000 0.200 274 D C 2.523 178.840 176.300 0.030 0.000 0.978 274 D CA 2.388 56.401 54.000 0.020 0.000 0.833 274 D CB -0.926 39.889 40.800 0.025 0.000 0.961 274 D HN 0.857 nan 8.370 nan 0.000 0.470 275 V N 0.327 120.270 119.914 0.049 0.000 2.392 275 V HA -0.159 3.963 4.120 0.004 0.000 0.249 275 V C 2.440 178.542 176.094 0.014 0.000 1.059 275 V CA 2.705 65.046 62.300 0.068 0.000 1.051 275 V CB -0.699 31.211 31.823 0.144 0.000 0.658 275 V HN 0.436 nan 8.190 nan 0.000 0.455 276 R N -0.749 119.753 120.500 0.003 0.000 2.062 276 R HA -0.082 4.260 4.340 0.004 0.000 0.231 276 R C 2.286 178.573 176.300 -0.021 0.000 1.136 276 R CA 1.665 57.753 56.100 -0.019 0.000 0.948 276 R CB -0.265 30.025 30.300 -0.016 0.000 0.845 276 R HN 0.441 nan 8.270 nan 0.000 0.430 277 V N 1.652 121.559 119.914 -0.011 0.000 2.261 277 V HA -0.249 3.873 4.120 0.004 0.000 0.246 277 V C 2.357 178.443 176.094 -0.013 0.000 1.047 277 V CA 2.355 64.648 62.300 -0.012 0.000 1.015 277 V CB -1.189 30.630 31.823 -0.006 0.000 0.642 277 V HN 0.705 nan 8.190 nan 0.000 0.446 278 N N 0.101 118.797 118.700 -0.007 0.000 2.666 278 N HA -0.163 4.579 4.740 0.004 0.000 0.194 278 N C 0.929 176.424 175.510 -0.025 0.000 1.220 278 N CA 0.851 53.896 53.050 -0.008 0.000 0.928 278 N CB -0.972 37.519 38.487 0.006 0.000 0.997 278 N HN 0.664 nan 8.380 nan 0.000 0.447 279 N N -1.475 117.203 118.700 -0.037 0.000 2.696 279 N HA -0.256 4.486 4.740 0.004 0.000 0.271 279 N C 0.963 176.415 175.510 -0.098 0.000 0.997 279 N CA 0.830 53.842 53.050 -0.065 0.000 0.801 279 N CB -0.881 37.571 38.487 -0.058 0.000 0.913 279 N HN 0.852 nan 8.380 nan 0.000 0.557 280 K N -0.251 120.079 120.400 -0.116 0.000 2.393 280 K HA 0.481 4.804 4.320 0.004 0.000 0.193 280 K C 0.768 177.093 176.600 -0.458 0.000 1.026 280 K CA 1.445 57.624 56.287 -0.181 0.000 1.064 280 K CB 0.225 32.700 32.500 -0.042 0.000 0.833 280 K HN 0.570 nan 8.250 nan 0.000 0.521 281 V N -2.433 117.226 119.914 -0.425 0.000 3.202 281 V HA 0.786 4.909 4.120 0.004 0.000 0.306 281 V C 1.158 177.090 176.094 -0.270 0.000 1.283 281 V CA -0.174 61.810 62.300 -0.527 0.000 1.065 281 V CB 1.224 32.597 31.823 -0.751 0.000 1.079 281 V HN 0.247 nan 8.190 nan 0.000 0.448 282 A N 0.458 123.145 122.820 -0.221 0.000 1.878 282 A HA 0.341 4.663 4.320 0.004 0.000 0.213 282 A C 1.988 179.514 177.584 -0.098 0.000 1.192 282 A CA 1.664 53.620 52.037 -0.134 0.000 0.619 282 A CB -0.771 18.163 19.000 -0.109 0.000 0.837 282 A HN 2.251 nan 8.150 nan 0.000 0.446 283 G N -0.177 108.568 108.800 -0.091 0.000 2.916 283 G HA2 0.307 4.269 3.960 0.004 0.000 0.205 283 G HA3 0.307 4.269 3.960 0.004 0.000 0.205 283 G C 0.629 175.496 174.900 -0.055 0.000 1.163 283 G CA 0.554 45.617 45.100 -0.062 0.000 0.821 283 G HN 0.883 nan 8.290 nan 0.000 0.515 284 I N -0.320 120.211 120.570 -0.065 0.000 2.662 284 I HA 0.667 4.839 4.170 0.004 0.000 0.285 284 I C 0.986 177.079 176.117 -0.039 0.000 1.161 284 I CA 0.150 61.419 61.300 -0.051 0.000 1.415 284 I CB -0.104 37.862 38.000 -0.057 0.000 1.385 284 I HN 0.478 nan 8.210 nan 0.000 0.552 285 A N 3.735 126.536 122.820 -0.031 0.000 2.677 285 A HA 0.949 5.271 4.320 0.004 0.000 0.197 285 A C 0.759 178.330 177.584 -0.022 0.000 1.471 285 A CA 0.657 52.678 52.037 -0.026 0.000 1.527 285 A CB -0.422 18.564 19.000 -0.024 0.000 1.695 285 A HN 2.025 nan 8.150 nan 0.000 0.557 286 E N -1.047 119.142 120.200 -0.020 0.000 2.195 286 E HA 0.673 5.025 4.350 0.004 0.000 0.271 286 E C -0.761 175.828 176.600 -0.018 0.000 0.923 286 E CA -0.381 56.009 56.400 -0.018 0.000 0.790 286 E CB 1.060 30.751 29.700 -0.016 0.000 1.155 286 E HN 2.050 nan 8.360 nan 0.000 0.402 287 V N 2.137 122.041 119.914 -0.016 0.000 2.409 287 V HA 0.825 4.947 4.120 0.004 0.000 0.291 287 V C -0.026 176.059 176.094 -0.016 0.000 1.020 287 V CA -0.938 61.352 62.300 -0.016 0.000 0.848 287 V CB 1.181 32.996 31.823 -0.014 0.000 0.990 287 V HN 0.696 nan 8.190 nan 0.000 0.430 288 R N 3.826 124.315 120.500 -0.018 0.000 2.575 288 R HA 0.501 4.844 4.340 0.004 0.000 0.293 288 R C -1.621 174.667 176.300 -0.020 0.000 0.983 288 R CA -0.819 55.270 56.100 -0.018 0.000 0.887 288 R CB 2.498 32.787 30.300 -0.017 0.000 1.184 288 R HN 0.866 nan 8.270 nan 0.000 0.445 289 D N 3.158 123.544 120.400 -0.022 0.000 2.396 289 D HA 0.045 4.688 4.640 0.004 0.000 0.225 289 D C -0.716 175.568 176.300 -0.026 0.000 1.121 289 D CA -0.453 53.531 54.000 -0.027 0.000 0.853 289 D CB 0.829 41.610 40.800 -0.031 0.000 1.043 289 D HN 0.526 nan 8.370 nan 0.000 0.500 290 E N 1.748 121.933 120.200 -0.025 0.000 2.267 290 E HA 0.476 4.828 4.350 0.004 0.000 0.241 290 E C -0.942 175.643 176.600 -0.025 0.000 0.950 290 E CA -0.905 55.481 56.400 -0.023 0.000 0.776 290 E CB 0.757 30.446 29.700 -0.019 0.000 1.207 290 E HN 0.016 nan 8.360 nan 0.000 0.436 291 S N 2.497 118.178 115.700 -0.032 0.000 2.521 291 S HA 0.433 4.905 4.470 0.004 0.000 0.295 291 S C -0.957 173.620 174.600 -0.037 0.000 1.098 291 S CA -0.956 57.222 58.200 -0.036 0.000 0.999 291 S CB 1.229 64.399 63.200 -0.050 0.000 1.034 291 S HN 0.655 nan 8.310 nan 0.000 0.483 292 D N 0.406 120.787 120.400 -0.032 0.000 2.614 292 D HA 0.353 4.996 4.640 0.004 0.000 0.264 292 D C 0.048 176.329 176.300 -0.031 0.000 1.092 292 D CA -1.068 52.913 54.000 -0.031 0.000 1.071 292 D CB 0.355 41.142 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 -0.027 0.000 2.767 293 R HA -0.067 4.275 4.340 0.004 0.000 0.264 293 R C -0.336 175.958 176.300 -0.011 0.000 0.987 293 R CA 0.995 57.083 56.100 -0.019 0.000 1.114 293 R CB -0.398 29.895 30.300 -0.012 0.000 0.976 293 R HN 0.717 nan 8.270 nan 0.000 0.437 294 D N -1.254 119.145 120.400 -0.001 0.000 2.811 294 D HA -0.141 4.502 4.640 0.004 0.000 0.231 294 D C -0.398 175.903 176.300 0.002 0.000 1.157 294 D CA 1.747 55.751 54.000 0.007 0.000 0.716 294 D CB -1.418 39.387 40.800 0.010 0.000 1.077 294 D HN 1.084 nan 8.370 nan 0.000 0.428 295 G N -1.275 107.522 108.800 -0.006 0.000 2.433 295 G HA2 0.443 4.405 3.960 0.004 0.000 0.306 295 G HA3 0.443 4.405 3.960 0.004 0.000 0.306 295 G C -1.612 173.277 174.900 -0.018 0.000 1.627 295 G CA -0.546 44.550 45.100 -0.007 0.000 0.893 295 G HN 0.620 nan 8.290 nan 0.000 0.648 296 L N 1.466 122.681 121.223 -0.014 0.000 2.280 296 L HA 0.960 5.303 4.340 0.004 0.000 0.287 296 L C 0.222 177.083 176.870 -0.015 0.000 1.023 296 L CA -0.744 54.083 54.840 -0.023 0.000 0.819 296 L CB 0.841 42.886 42.059 -0.023 0.000 1.212 296 L HN 0.974 nan 8.230 nan 0.000 0.420 297 R N 5.857 126.345 120.500 -0.020 0.000 2.510 297 R HA 0.663 5.005 4.340 0.004 0.000 0.294 297 R C -1.696 174.592 176.300 -0.019 0.000 1.056 297 R CA -0.283 55.808 56.100 -0.015 0.000 0.918 297 R CB 1.073 31.366 30.300 -0.013 0.000 1.187 297 R HN 0.707 nan 8.270 nan 0.000 0.437 298 I N 2.313 122.873 120.570 -0.017 0.000 2.382 298 I HA 0.596 4.768 4.170 0.004 0.000 0.285 298 I C 0.150 176.255 176.117 -0.020 0.000 1.007 298 I CA -1.039 60.248 61.300 -0.021 0.000 1.142 298 I CB 2.136 40.123 38.000 -0.022 0.000 1.289 298 I HN 0.849 nan 8.210 nan 0.000 0.453 299 A N 8.477 131.286 122.820 -0.020 0.000 2.258 299 A HA 0.735 5.058 4.320 0.004 0.000 0.316 299 A C -0.483 177.089 177.584 -0.021 0.000 1.279 299 A CA -0.412 51.613 52.037 -0.019 0.000 0.876 299 A CB 0.296 nan 19.000 nan 0.000 1.170 299 A HN 0.675 nan 8.150 nan 0.000 0.520 300 I N 2.552 123.107 120.570 -0.025 0.000 2.354 300 I HA 0.533 4.706 4.170 0.004 0.000 0.286 300 I C 0.618 176.720 176.117 -0.025 0.000 1.007 300 I CA -0.234 61.050 61.300 -0.026 0.000 1.167 300 I CB 1.311 39.291 38.000 -0.033 0.000 1.320 300 I HN 0.770 nan 8.210 nan 0.000 0.458 301 E N 7.345 127.531 120.200 -0.022 0.000 2.222 301 E HA 0.820 5.172 4.350 0.004 0.000 0.272 301 E C -0.875 175.711 176.600 -0.022 0.000 0.982 301 E CA -0.553 55.835 56.400 -0.020 0.000 0.842 301 E CB 2.066 31.756 29.700 -0.017 0.000 1.144 301 E HN 0.596 nan 8.360 nan 0.000 0.397 302 L N -0.206 121.004 121.223 -0.022 0.000 2.341 302 L HA 0.813 5.156 4.340 0.004 0.000 0.267 302 L C 1.959 178.816 176.870 -0.022 0.000 1.022 302 L CA -0.397 54.428 54.840 -0.024 0.000 0.844 302 L CB 1.178 43.222 42.059 -0.025 0.000 1.436 302 L HN 0.794 nan 8.230 nan 0.000 0.483 303 K N 0.167 120.553 120.400 -0.024 0.000 2.167 303 K HA 0.446 4.769 4.320 0.004 0.000 0.214 303 K C 1.391 177.980 176.600 -0.019 0.000 1.024 303 K CA 1.382 57.656 56.287 -0.022 0.000 0.951 303 K CB -0.649 31.835 32.500 -0.026 0.000 0.907 303 K HN 0.674 nan 8.250 nan 0.000 0.459 304 K N -1.030 119.358 120.400 -0.020 0.000 3.130 304 K HA 0.280 4.603 4.320 0.004 0.000 0.201 304 K C 1.175 177.765 176.600 -0.017 0.000 1.858 304 K CA 0.999 57.276 56.287 -0.017 0.000 1.442 304 K CB -0.639 31.852 32.500 -0.016 0.000 2.171 304 K HN 0.807 nan 8.250 nan 0.000 0.617 305 D N 1.608 121.996 120.400 -0.020 0.000 2.541 305 D HA 0.544 5.187 4.640 0.004 0.000 0.231 305 D C 0.485 176.772 176.300 -0.022 0.000 1.163 305 D CA 0.162 54.150 54.000 -0.020 0.000 1.077 305 D CB -0.484 40.301 40.800 -0.024 0.000 1.110 305 D HN 1.005 nan 8.370 nan 0.000 0.499 306 A N 1.532 124.342 122.820 -0.017 0.000 3.051 306 A HA 0.434 4.756 4.320 0.004 0.000 0.275 306 A C 1.698 179.273 177.584 -0.015 0.000 1.900 306 A CA 0.465 52.492 52.037 -0.017 0.000 1.496 306 A CB -1.582 17.411 19.000 -0.012 0.000 1.013 306 A HN 0.959 nan 8.150 nan 0.000 0.611 307 N N 1.036 119.723 118.700 -0.021 0.000 2.585 307 N HA 0.213 4.956 4.740 0.004 0.000 0.213 307 N C 1.452 176.954 175.510 -0.013 0.000 1.385 307 N CA 1.383 54.422 53.050 -0.019 0.000 0.871 307 N CB -1.047 37.421 38.487 -0.031 0.000 1.154 307 N HN 0.923 nan 8.380 nan 0.000 0.474 308 T N -0.009 114.539 114.554 -0.010 0.000 2.565 308 T HA -0.276 4.076 4.350 0.004 0.000 0.265 308 T C 1.754 176.454 174.700 0.001 0.000 1.082 308 T CA 1.727 63.822 62.100 -0.009 0.000 1.173 308 T CB -0.367 68.497 68.868 -0.006 0.000 0.864 308 T HN 0.503 nan 8.240 nan 0.000 0.425 309 E N 0.699 120.909 120.200 0.016 0.000 2.085 309 E HA -0.081 4.271 4.350 0.004 0.000 0.194 309 E C 2.833 179.464 176.600 0.050 0.000 0.994 309 E CA 1.596 58.018 56.400 0.037 0.000 0.801 309 E CB -0.842 28.883 29.700 0.042 0.000 0.743 309 E HN 0.675 nan 8.360 nan 0.000 0.453 310 L N 0.719 121.965 121.223 0.038 0.000 2.012 310 L HA -0.162 4.181 4.340 0.004 0.000 0.210 310 L C 2.916 179.825 176.870 0.065 0.000 1.073 310 L CA 2.113 56.983 54.840 0.049 0.000 0.748 310 L CB -1.610 40.460 42.059 0.018 0.000 0.891 310 L HN 0.048 nan 8.230 nan 0.000 0.431 311 V N -0.096 119.833 119.914 0.025 0.000 2.261 311 V HA -0.236 3.887 4.120 0.004 0.000 0.246 311 V C 3.039 179.155 176.094 0.036 0.000 1.047 311 V CA 2.340 64.656 62.300 0.026 0.000 1.015 311 V CB -0.898 30.912 31.823 -0.021 0.000 0.642 311 V HN 0.846 nan 8.190 nan 0.000 0.446 312 L N 0.574 121.769 121.223 -0.046 0.000 1.990 312 L HA -0.261 4.082 4.340 0.004 0.000 0.213 312 L C 2.542 179.283 176.870 -0.214 0.000 1.072 312 L CA 3.602 58.313 54.840 -0.216 0.000 0.755 312 L CB -2.598 39.323 42.059 -0.230 0.000 0.889 312 L HN 0.660 nan 8.230 nan 0.000 0.432 313 N N -1.596 117.134 118.700 0.051 0.000 2.137 313 N HA -0.334 4.408 4.740 0.004 0.000 0.190 313 N C 2.051 177.709 175.510 0.247 0.000 1.017 313 N CA 1.717 54.915 53.050 0.246 0.000 0.859 313 N CB -0.948 37.669 38.487 0.218 0.000 1.002 313 N HN 0.936 nan 8.380 nan 0.000 0.428 314 Y N 0.636 120.993 120.300 0.095 0.000 2.114 314 Y HA -0.032 4.520 4.550 0.004 0.000 0.284 314 Y C 2.345 178.365 175.900 0.201 0.000 1.143 314 Y CA 1.569 59.754 58.100 0.141 0.000 1.135 314 Y CB -0.279 38.187 38.460 0.010 0.000 0.980 314 Y HN 0.282 nan 8.280 nan 0.000 0.499 315 L N -0.809 120.476 121.223 0.103 0.000 2.043 315 L HA -0.278 4.064 4.340 0.004 0.000 0.212 315 L C 2.429 179.287 176.870 -0.019 0.000 1.075 315 L CA 1.681 56.511 54.840 -0.018 0.000 0.752 315 L CB -0.828 41.192 42.059 -0.066 0.000 0.891 315 L HN 0.302 nan 8.230 nan 0.000 0.432 316 F N 0.459 120.412 119.950 0.006 0.000 2.120 316 F HA -0.360 4.169 4.527 0.004 0.000 0.300 316 F C 2.895 178.646 175.800 -0.081 0.000 1.095 316 F CA 1.606 59.592 58.000 -0.023 0.000 1.249 316 F CB -0.354 38.645 39.000 -0.002 0.000 0.995 316 F HN 0.085 nan 8.300 nan 0.000 0.480 317 K N 0.009 120.455 120.400 0.078 0.000 1.980 317 K HA -0.143 4.179 4.320 0.004 0.000 0.208 317 K C 1.586 177.979 176.600 -0.344 0.000 1.043 317 K CA 1.661 57.830 56.287 -0.197 0.000 0.938 317 K CB -1.797 30.489 32.500 -0.356 0.000 0.724 317 K HN 0.383 nan 8.250 nan 0.000 0.438 318 Y N 1.782 121.892 120.300 -0.317 0.000 2.516 318 Y HA 0.032 4.585 4.550 0.004 0.000 0.291 318 Y C 1.939 177.741 175.900 -0.163 0.000 1.131 318 Y CA 0.954 58.864 58.100 -0.318 0.000 1.281 318 Y CB 0.027 38.099 38.460 -0.647 0.000 1.013 318 Y HN 0.489 nan 8.280 nan 0.000 0.554 319 T N -3.798 110.751 114.554 -0.008 0.000 2.889 319 T HA 0.417 4.770 4.350 0.004 0.000 0.278 319 T C 0.839 175.543 174.700 0.006 0.000 0.995 319 T CA -0.026 62.080 62.100 0.011 0.000 0.966 319 T CB 1.088 69.969 68.868 0.021 0.000 1.237 319 T HN 0.109 nan 8.240 nan 0.000 0.591 320 D N -0.395 120.012 120.400 0.013 0.000 2.328 320 D HA 0.325 4.968 4.640 0.004 0.000 0.221 320 D C 2.135 178.460 176.300 0.040 0.000 1.072 320 D CA 0.273 54.282 54.000 0.015 0.000 0.850 320 D CB -0.422 40.381 40.800 0.004 0.000 0.922 320 D HN 0.401 nan 8.370 nan 0.000 0.516 321 L N -0.564 120.696 121.223 0.060 0.000 2.137 321 L HA 0.155 4.498 4.340 0.004 0.000 0.213 321 L C 2.118 179.111 176.870 0.206 0.000 1.085 321 L CA 2.055 56.958 54.840 0.105 0.000 0.760 321 L CB -1.365 40.728 42.059 0.056 0.000 0.893 321 L HN 0.949 nan 8.230 nan 0.000 0.434 322 Q N -1.885 118.041 119.800 0.209 0.000 2.330 322 Q HA 0.721 5.063 4.340 0.004 0.000 0.269 322 Q C -0.609 175.407 176.000 0.027 0.000 1.022 322 Q CA 0.346 56.217 55.803 0.112 0.000 0.796 322 Q CB 1.313 30.104 28.738 0.089 0.000 1.271 322 Q HN 0.735 nan 8.270 nan 0.000 0.450 323 I N -0.674 119.893 120.570 -0.005 0.000 3.067 323 I HA 0.968 5.141 4.170 0.004 0.000 0.312 323 I C 0.071 176.184 176.117 -0.006 0.000 1.073 323 I CA -0.810 60.485 61.300 -0.009 0.000 1.016 323 I CB 1.439 39.435 38.000 -0.007 0.000 1.227 323 I HN 1.328 nan 8.210 nan 0.000 0.456 324 N N 0.568 119.275 118.700 0.012 0.000 2.321 324 N HA 0.710 5.452 4.740 0.004 0.000 0.299 324 N C -1.192 174.372 175.510 0.090 0.000 1.048 324 N CA -0.430 52.644 53.050 0.040 0.000 0.836 324 N CB 1.631 40.127 38.487 0.015 0.000 1.269 324 N HN 1.308 nan 8.380 nan 0.000 0.486 325 Y N 1.296 121.603 120.300 0.010 0.000 2.409 325 Y HA 0.519 5.071 4.550 0.003 0.000 0.339 325 Y C -0.445 175.497 175.900 0.070 0.000 1.033 325 Y CA -0.890 57.222 58.100 0.020 0.000 1.094 325 Y CB 1.515 39.976 38.460 0.002 0.000 1.210 325 Y HN 0.673 nan 8.280 nan 0.000 0.456 326 N N 5.226 123.404 118.700 -0.871 0.000 2.321 326 N HA 0.293 5.035 4.740 0.004 0.000 0.299 326 N C -1.848 173.333 175.510 -0.548 0.000 1.048 326 N CA -0.484 52.298 53.050 -0.447 0.000 0.836 326 N CB 1.637 39.965 38.487 -0.266 0.000 1.269 326 N HN 0.474 nan 8.380 nan 0.000 0.486 327 F N 1.137 121.028 119.950 -0.099 0.000 2.391 327 F HA 0.267 4.797 4.527 0.005 0.000 0.359 327 F C 0.819 176.630 175.800 0.017 0.000 1.122 327 F CA -0.516 57.514 58.000 0.049 0.000 1.120 327 F CB 0.782 39.877 39.000 0.158 0.000 1.142 327 F HN 0.336 nan 8.300 nan 0.000 0.483 328 N N 5.879 124.662 118.700 0.139 0.000 2.716 328 N HA 0.280 5.022 4.740 0.004 0.000 0.253 328 N C -1.245 174.335 175.510 0.118 0.000 1.170 328 N CA -0.364 52.754 53.050 0.113 0.000 0.807 328 N CB 0.593 39.111 38.487 0.052 0.000 1.183 328 N HN 0.530 nan 8.380 nan 0.000 0.524 329 M N 3.422 123.109 119.600 0.145 0.000 2.111 329 M HA 0.284 4.766 4.480 0.004 0.000 0.351 329 M C -0.864 175.477 176.300 0.070 0.000 1.214 329 M CA -0.544 54.825 55.300 0.115 0.000 1.120 329 M CB 1.017 33.702 32.600 0.141 0.000 1.443 329 M HN 0.030 nan 8.290 nan 0.000 0.429 330 V N 2.525 122.468 119.914 0.050 0.000 2.443 330 V HA 0.845 4.967 4.120 0.004 0.000 0.293 330 V C -0.202 175.880 176.094 -0.020 0.000 1.021 330 V CA -0.636 61.681 62.300 0.029 0.000 0.848 330 V CB 1.388 33.256 31.823 0.075 0.000 0.998 330 V HN 0.914 nan 8.190 nan 0.000 0.424 331 A N 5.209 127.996 122.820 -0.054 0.000 2.486 331 A HA 0.937 5.259 4.320 0.004 0.000 0.289 331 A C -1.031 176.480 177.584 -0.121 0.000 1.176 331 A CA -0.734 51.251 52.037 -0.087 0.000 0.757 331 A CB 1.553 20.501 19.000 -0.086 0.000 1.337 331 A HN 0.579 nan 8.150 nan 0.000 0.423 332 I N 1.459 121.943 120.570 -0.143 0.000 2.297 332 I HA 0.451 4.623 4.170 0.004 0.000 0.291 332 I C 0.277 176.287 176.117 -0.178 0.000 1.033 332 I CA 0.251 61.453 61.300 -0.163 0.000 1.253 332 I CB 0.109 38.007 38.000 -0.170 0.000 1.396 332 I HN 0.840 nan 8.210 nan 0.000 0.476 333 D N 4.308 124.615 120.400 -0.155 0.000 2.350 333 D HA 0.275 4.918 4.640 0.004 0.000 0.245 333 D C 0.454 176.660 176.300 -0.156 0.000 1.036 333 D CA -0.717 53.185 54.000 -0.164 0.000 0.848 333 D CB 1.185 41.921 40.800 -0.107 0.000 1.307 333 D HN 0.709 nan 8.370 nan 0.000 0.469 334 N N 0.576 119.140 118.700 -0.226 0.000 2.696 334 N HA -0.240 4.502 4.740 0.004 0.000 0.271 334 N C -0.211 175.319 175.510 0.034 0.000 0.997 334 N CA 0.644 53.591 53.050 -0.172 0.000 0.801 334 N CB -1.076 37.446 38.487 0.057 0.000 0.913 334 N HN 0.765 nan 8.380 nan 0.000 0.557 335 F N -3.363 116.545 119.950 -0.070 0.000 2.890 335 F HA -0.327 4.202 4.527 0.004 0.000 0.346 335 F C 1.026 176.774 175.800 -0.087 0.000 0.660 335 F CA 1.326 59.283 58.000 -0.072 0.000 1.091 335 F CB -2.422 36.549 39.000 -0.050 0.000 1.535 335 F HN 0.386 nan 8.300 nan 0.000 0.314 336 T N -3.245 111.321 114.554 0.021 0.000 2.906 336 T HA 0.724 5.076 4.350 0.004 0.000 0.295 336 T C -3.113 171.501 174.700 -0.143 0.000 1.061 336 T CA -2.501 59.570 62.100 -0.047 0.000 1.000 336 T CB 3.313 72.178 68.868 -0.006 0.000 1.103 336 T HN -0.264 nan 8.240 nan 0.000 0.486 337 P HA 0.369 nan 4.420 nan 0.000 0.271 337 P C -0.661 176.505 177.300 -0.224 0.000 1.220 337 P CA -0.378 62.485 63.100 -0.395 0.000 0.768 337 P CB 0.397 31.476 31.700 -1.036 0.000 0.848 338 R N 2.380 122.805 120.500 -0.124 0.000 2.673 338 R HA 0.322 4.665 4.340 0.004 0.000 0.281 338 R C -0.939 175.367 176.300 0.010 0.000 0.991 338 R CA -0.754 55.327 56.100 -0.031 0.000 0.896 338 R CB 1.947 32.230 30.300 -0.029 0.000 1.201 338 R HN 0.477 nan 8.270 nan 0.000 0.457 339 Q N 2.641 122.474 119.800 0.055 0.000 2.230 339 Q HA 0.544 4.886 4.340 0.004 0.000 0.253 339 Q C -1.023 175.002 176.000 0.042 0.000 0.919 339 Q CA -0.637 55.205 55.803 0.065 0.000 0.908 339 Q CB 1.520 30.313 28.738 0.091 0.000 1.245 339 Q HN 0.484 nan 8.270 nan 0.000 0.437 340 V N -0.440 119.497 119.914 0.039 0.000 3.178 340 V HA 0.974 5.096 4.120 0.004 0.000 0.302 340 V C -0.642 175.464 176.094 0.019 0.000 1.262 340 V CA -0.455 61.855 62.300 0.018 0.000 1.030 340 V CB 1.529 33.349 31.823 -0.007 0.000 1.074 340 V HN 0.821 nan 8.190 nan 0.000 0.438 341 G N -0.481 108.317 108.800 -0.003 0.000 2.714 341 G HA2 0.782 4.745 3.960 0.004 0.000 0.292 341 G HA3 0.782 4.745 3.960 0.004 0.000 0.292 341 G C 0.901 175.745 174.900 -0.092 0.000 1.308 341 G CA -0.035 45.051 45.100 -0.023 0.000 0.964 341 G HN 2.024 nan 8.290 nan 0.000 0.484 342 I N -0.399 120.052 120.570 -0.198 0.000 2.191 342 I HA -0.189 3.984 4.170 0.004 0.000 0.248 342 I C 2.709 178.751 176.117 -0.125 0.000 1.061 342 I CA 3.052 64.186 61.300 -0.277 0.000 1.329 342 I CB -1.375 36.425 38.000 -0.333 0.000 1.024 342 I HN 0.400 nan 8.210 nan 0.000 0.423 343 V N 0.442 120.325 119.914 -0.053 0.000 2.221 343 V HA -0.177 3.945 4.120 0.004 0.000 0.242 343 V C 0.761 176.849 176.094 -0.011 0.000 1.041 343 V CA 2.935 65.229 62.300 -0.011 0.000 0.995 343 V CB -1.514 30.318 31.823 0.014 0.000 0.635 343 V HN 0.530 nan 8.190 nan 0.000 0.448 344 P HA -0.154 nan 4.420 nan 0.000 0.215 344 P C 1.748 179.034 177.300 -0.023 0.000 1.157 344 P CA 2.735 65.827 63.100 -0.013 0.000 0.874 344 P CB -0.276 31.416 31.700 -0.014 0.000 0.790 345 I N -1.319 119.220 120.570 -0.051 0.000 2.335 345 I HA -0.198 3.974 4.170 0.004 0.000 0.251 345 I C 2.425 178.515 176.117 -0.044 0.000 1.129 345 I CA 1.727 62.986 61.300 -0.069 0.000 1.402 345 I CB -1.947 35.980 38.000 -0.121 0.000 1.069 345 I HN -0.075 nan 8.210 nan 0.000 0.424 346 L N 0.376 121.576 121.223 -0.039 0.000 2.007 346 L HA -0.121 4.221 4.340 0.004 0.000 0.205 346 L C 3.322 180.250 176.870 0.097 0.000 1.073 346 L CA 1.706 56.555 54.840 0.016 0.000 0.744 346 L CB -0.810 41.249 42.059 0.001 0.000 0.898 346 L HN 0.556 nan 8.230 nan 0.000 0.435 347 S N 0.029 115.765 115.700 0.059 0.000 2.359 347 S HA -0.250 4.222 4.470 0.004 0.000 0.224 347 S C 2.253 176.892 174.600 0.065 0.000 1.035 347 S CA 2.279 60.516 58.200 0.062 0.000 1.018 347 S CB -0.859 62.364 63.200 0.037 0.000 0.876 347 S HN 0.499 nan 8.310 nan 0.000 0.448 348 S N -0.133 115.595 115.700 0.046 0.000 2.370 348 S HA -0.076 4.397 4.470 0.004 0.000 0.226 348 S C 1.884 176.519 174.600 0.057 0.000 1.033 348 S CA 1.818 60.031 58.200 0.022 0.000 1.011 348 S CB -0.698 62.490 63.200 -0.020 0.000 0.852 348 S HN 0.683 nan 8.310 nan 0.000 0.457 349 Y N 1.532 121.817 120.300 -0.026 0.000 2.070 349 Y HA -0.146 4.406 4.550 0.003 0.000 0.280 349 Y C 2.070 177.998 175.900 0.046 0.000 1.148 349 Y CA 1.575 59.676 58.100 0.003 0.000 1.125 349 Y CB -0.551 37.895 38.460 -0.024 0.000 0.975 349 Y HN 0.328 nan 8.280 nan 0.000 0.492 350 I N 0.120 120.717 120.570 0.045 0.000 2.087 350 I HA -0.457 3.715 4.170 0.004 0.000 0.240 350 I C 2.639 178.701 176.117 -0.091 0.000 1.054 350 I CA 1.762 63.044 61.300 -0.030 0.000 1.311 350 I CB -0.808 37.259 38.000 0.111 0.000 1.024 350 I HN 0.420 nan 8.210 nan 0.000 0.402 351 A N -0.615 122.194 122.820 -0.020 0.000 1.940 351 A HA -0.308 4.014 4.320 0.004 0.000 0.219 351 A C 2.278 179.814 177.584 -0.080 0.000 1.176 351 A CA 1.945 53.963 52.037 -0.032 0.000 0.631 351 A CB -1.142 17.860 19.000 0.002 0.000 0.814 351 A HN 0.627 nan 8.150 nan 0.000 0.446 352 H N -0.673 118.276 119.070 -0.201 0.000 2.293 352 H HA -0.099 4.459 4.556 0.003 0.000 0.300 352 H C 2.175 177.334 175.328 -0.283 0.000 1.082 352 H CA 1.469 57.377 56.048 -0.234 0.000 1.308 352 H CB -0.014 29.597 29.762 -0.252 0.000 1.375 352 H HN 0.253 nan 8.280 nan 0.000 0.495 353 R N 0.893 121.085 120.500 -0.514 0.000 2.105 353 R HA -0.133 4.209 4.340 0.004 0.000 0.239 353 R C 2.580 178.660 176.300 -0.368 0.000 1.135 353 R CA 1.007 56.800 56.100 -0.513 0.000 0.967 353 R CB -0.805 29.200 30.300 -0.491 0.000 0.861 353 R HN 0.472 nan 8.270 nan 0.000 0.442 354 R N 0.983 121.298 120.500 -0.307 0.000 2.082 354 R HA -0.144 4.199 4.340 0.004 0.000 0.234 354 R C 1.880 178.032 176.300 -0.247 0.000 1.136 354 R CA 1.566 57.489 56.100 -0.294 0.000 0.935 354 R CB -0.054 30.075 30.300 -0.285 0.000 0.842 354 R HN 0.100 nan 8.270 nan 0.000 0.430 355 E N 0.185 120.254 120.200 -0.219 0.000 2.085 355 E HA -0.160 4.192 4.350 0.004 0.000 0.194 355 E C 2.105 178.582 176.600 -0.205 0.000 0.994 355 E CA 1.240 57.534 56.400 -0.175 0.000 0.801 355 E CB -0.270 29.355 29.700 -0.126 0.000 0.743 355 E HN 0.230 nan 8.360 nan 0.000 0.453 356 V N 1.633 121.358 119.914 -0.316 0.000 2.255 356 V HA -0.264 3.858 4.120 0.004 0.000 0.247 356 V C 2.467 178.440 176.094 -0.202 0.000 1.051 356 V CA 1.609 63.727 62.300 -0.303 0.000 1.018 356 V CB -0.432 31.127 31.823 -0.441 0.000 0.641 356 V HN 0.210 nan 8.190 nan 0.000 0.445 357 I N -0.694 119.753 120.570 -0.205 0.000 2.127 357 I HA -0.283 3.889 4.170 0.004 0.000 0.241 357 I C 2.372 178.422 176.117 -0.112 0.000 1.075 357 I CA 1.634 62.845 61.300 -0.148 0.000 1.334 357 I CB -0.333 37.569 38.000 -0.163 0.000 1.040 357 I HN 0.269 nan 8.210 nan 0.000 0.405 358 L N 0.489 121.636 121.223 -0.127 0.000 1.989 358 L HA -0.265 4.077 4.340 0.004 0.000 0.211 358 L C 2.899 179.736 176.870 -0.055 0.000 1.071 358 L CA 1.679 56.464 54.840 -0.091 0.000 0.749 358 L CB -0.866 41.133 42.059 -0.100 0.000 0.890 358 L HN 0.273 nan 8.230 nan 0.000 0.431 359 A N -0.235 122.547 122.820 -0.064 0.000 1.908 359 A HA -0.267 4.055 4.320 0.004 0.000 0.218 359 A C 2.462 180.052 177.584 0.010 0.000 1.181 359 A CA 1.900 53.919 52.037 -0.029 0.000 0.627 359 A CB -0.677 18.291 19.000 -0.054 0.000 0.818 359 A HN 0.357 nan 8.150 nan 0.000 0.445 360 R N -0.057 120.430 120.500 -0.021 0.000 2.073 360 R HA -0.118 4.224 4.340 0.004 0.000 0.234 360 R C 2.283 178.637 176.300 0.090 0.000 1.134 360 R CA 1.998 58.110 56.100 0.019 0.000 0.952 360 R CB -0.447 29.836 30.300 -0.029 0.000 0.850 360 R HN 0.512 nan 8.270 nan 0.000 0.433 361 S N 0.545 116.263 115.700 0.031 0.000 2.356 361 S HA -0.090 4.383 4.470 0.004 0.000 0.223 361 S C 1.897 176.520 174.600 0.038 0.000 1.032 361 S CA 1.148 59.364 58.200 0.026 0.000 1.005 361 S CB -0.268 62.925 63.200 -0.011 0.000 0.867 361 S HN 0.397 nan 8.310 nan 0.000 0.449 362 R N -0.106 120.416 120.500 0.036 0.000 2.103 362 R HA -0.142 4.200 4.340 0.004 0.000 0.242 362 R C 2.089 178.424 176.300 0.059 0.000 1.142 362 R CA 1.768 57.887 56.100 0.032 0.000 0.960 362 R CB -0.464 29.854 30.300 0.031 0.000 0.858 362 R HN 0.439 nan 8.270 nan 0.000 0.439 363 F N 1.772 121.701 119.950 -0.035 0.000 2.102 363 F HA -0.204 4.325 4.527 0.003 0.000 0.298 363 F C 1.832 177.616 175.800 -0.027 0.000 1.105 363 F CA 1.650 59.631 58.000 -0.031 0.000 1.239 363 F CB -0.149 38.832 39.000 -0.032 0.000 0.991 363 F HN -0.063 nan 8.300 nan 0.000 0.474 364 D N 0.327 120.753 120.400 0.043 0.000 2.117 364 D HA -0.183 4.459 4.640 0.004 0.000 0.198 364 D C 2.177 178.411 176.300 -0.111 0.000 0.982 364 D CA 1.244 55.214 54.000 -0.050 0.000 0.828 364 D CB -0.310 40.523 40.800 0.056 0.000 0.967 364 D HN 0.308 nan 8.370 nan 0.000 0.464 365 K N 0.954 121.311 120.400 -0.072 0.000 2.009 365 K HA -0.214 4.108 4.320 0.004 0.000 0.210 365 K C 2.278 178.815 176.600 -0.105 0.000 1.049 365 K CA 2.216 58.462 56.287 -0.069 0.000 0.929 365 K CB -0.113 32.361 32.500 -0.043 0.000 0.714 365 K HN 0.076 nan 8.250 nan 0.000 0.440 366 E N 1.725 121.842 120.200 -0.138 0.000 2.049 366 E HA -0.309 4.044 4.350 0.004 0.000 0.198 366 E C 1.889 178.375 176.600 -0.190 0.000 1.007 366 E CA 2.057 58.364 56.400 -0.156 0.000 0.809 366 E CB -0.755 28.841 29.700 -0.174 0.000 0.749 366 E HN 0.527 nan 8.360 nan 0.000 0.450 367 K N -0.188 120.031 120.400 -0.302 0.000 2.074 367 K HA -0.116 4.206 4.320 0.004 0.000 0.209 367 K C 2.482 178.995 176.600 -0.144 0.000 1.048 367 K CA 1.460 57.584 56.287 -0.272 0.000 0.926 367 K CB -0.411 31.866 32.500 -0.371 0.000 0.713 367 K HN 0.380 nan 8.250 nan 0.000 0.444 368 A N 1.401 124.151 122.820 -0.117 0.000 1.845 368 A HA -0.201 4.121 4.320 0.004 0.000 0.215 368 A C 1.846 179.405 177.584 -0.042 0.000 1.195 368 A CA 1.857 53.856 52.037 -0.064 0.000 0.616 368 A CB -0.625 18.345 19.000 -0.050 0.000 0.832 368 A HN 0.510 nan 8.150 nan 0.000 0.443 369 E N -0.032 120.140 120.200 -0.046 0.000 2.160 369 E HA -0.182 4.170 4.350 0.004 0.000 0.195 369 E C 2.348 178.947 176.600 -0.001 0.000 0.991 369 E CA 1.738 58.125 56.400 -0.022 0.000 0.810 369 E CB -0.340 29.337 29.700 -0.038 0.000 0.742 369 E HN 0.655 nan 8.360 nan 0.000 0.466 370 K N 1.441 121.824 120.400 -0.029 0.000 2.025 370 K HA -0.094 4.228 4.320 0.004 0.000 0.207 370 K C 1.999 178.622 176.600 0.039 0.000 1.049 370 K CA 1.630 57.914 56.287 -0.005 0.000 0.933 370 K CB -0.606 31.865 32.500 -0.047 0.000 0.714 370 K HN -0.051 nan 8.250 nan 0.000 0.438 371 R N 0.447 120.950 120.500 0.005 0.000 2.096 371 R HA 0.106 4.449 4.340 0.004 0.000 0.235 371 R C 2.180 178.495 176.300 0.024 0.000 1.127 371 R CA 1.354 57.459 56.100 0.009 0.000 0.968 371 R CB -0.767 29.527 30.300 -0.010 0.000 0.861 371 R HN 0.494 nan 8.270 nan 0.000 0.440 372 L N -0.362 120.880 121.223 0.031 0.000 2.012 372 L HA -0.235 4.107 4.340 0.004 0.000 0.210 372 L C 2.183 179.092 176.870 0.065 0.000 1.073 372 L CA 2.184 57.046 54.840 0.037 0.000 0.748 372 L CB -0.500 41.580 42.059 0.035 0.000 0.891 372 L HN 0.414 nan 8.230 nan 0.000 0.431 373 H N -0.088 118.979 119.070 -0.005 0.000 2.319 373 H HA -0.204 4.354 4.556 0.004 0.000 0.299 373 H C 2.115 177.454 175.328 0.019 0.000 1.092 373 H CA 2.281 58.334 56.048 0.008 0.000 1.302 373 H CB -0.093 29.671 29.762 0.003 0.000 1.373 373 H HN 0.309 nan 8.280 nan 0.000 0.497 374 I N -0.840 119.749 120.570 0.031 0.000 2.252 374 I HA -0.245 3.927 4.170 0.004 0.000 0.245 374 I C 2.271 178.359 176.117 -0.048 0.000 1.102 374 I CA 0.947 62.229 61.300 -0.030 0.000 1.385 374 I CB -0.171 37.831 38.000 0.002 0.000 1.064 374 I HN 0.166 nan 8.210 nan 0.000 0.414 375 V N 0.937 120.837 119.914 -0.023 0.000 2.287 375 V HA -0.295 3.828 4.120 0.004 0.000 0.248 375 V C 2.331 178.410 176.094 -0.025 0.000 1.053 375 V CA 2.018 64.306 62.300 -0.020 0.000 1.027 375 V CB -0.710 31.108 31.823 -0.008 0.000 0.646 375 V HN 0.453 nan 8.190 nan 0.000 0.447 376 E N 0.328 120.507 120.200 -0.036 0.000 2.097 376 E HA -0.205 4.148 4.350 0.004 0.000 0.196 376 E C 2.317 178.904 176.600 -0.022 0.000 1.000 376 E CA 1.411 57.789 56.400 -0.036 0.000 0.804 376 E CB -0.582 29.086 29.700 -0.052 0.000 0.740 376 E HN 0.656 nan 8.360 nan 0.000 0.454 377 G N 1.390 110.169 108.800 -0.035 0.000 2.421 377 G HA2 -0.235 3.727 3.960 0.004 0.000 0.216 377 G HA3 -0.235 3.727 3.960 0.004 0.000 0.216 377 G C 1.582 176.539 174.900 0.094 0.000 1.171 377 G CA 0.450 45.612 45.100 0.103 0.000 0.775 377 G HN 0.085 nan 8.290 nan 0.000 0.543 378 L N 0.010 121.231 121.223 -0.003 0.000 2.081 378 L HA -0.118 4.224 4.340 0.004 0.000 0.212 378 L C 2.880 179.751 176.870 0.001 0.000 1.080 378 L CA 0.850 55.676 54.840 -0.024 0.000 0.754 378 L CB -0.382 41.657 42.059 -0.035 0.000 0.893 378 L HN 0.246 nan 8.230 nan 0.000 0.433 379 I N -0.697 119.878 120.570 0.008 0.000 2.142 379 I HA -0.315 3.857 4.170 0.004 0.000 0.240 379 I C 2.858 178.985 176.117 0.018 0.000 1.078 379 I CA 1.290 62.593 61.300 0.006 0.000 1.343 379 I CB -0.267 37.732 38.000 -0.001 0.000 1.046 379 I HN 0.206 nan 8.210 nan 0.000 0.405 380 R N 0.086 120.611 120.500 0.043 0.000 2.083 380 R HA -0.154 4.188 4.340 0.004 0.000 0.237 380 R C 2.285 178.628 176.300 0.071 0.000 1.137 380 R CA 1.429 57.553 56.100 0.040 0.000 0.951 380 R CB -0.656 29.652 30.300 0.014 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 -0.267 3.855 4.120 0.004 0.000 0.252 381 V C 2.266 178.353 176.094 -0.012 0.000 1.068 381 V CA 1.689 64.036 62.300 0.079 0.000 1.070 381 V CB -0.382 31.415 31.823 -0.043 0.000 0.664 381 V HN 0.312 nan 8.190 nan 0.000 0.461 382 I N 0.644 121.208 120.570 -0.010 0.000 2.226 382 I HA -0.221 3.952 4.170 0.004 0.000 0.245 382 I C 2.628 178.731 176.117 -0.023 0.000 1.100 382 I CA 1.816 63.104 61.300 -0.021 0.000 1.374 382 I CB -0.479 37.513 38.000 -0.014 0.000 1.057 382 I HN 0.515 nan 8.210 nan 0.000 0.413 383 S N 1.457 117.144 115.700 -0.021 0.000 2.469 383 S HA -0.113 4.360 4.470 0.004 0.000 0.238 383 S C 1.562 176.140 174.600 -0.038 0.000 0.998 383 S CA 0.972 59.157 58.200 -0.024 0.000 0.957 383 S CB -0.559 62.628 63.200 -0.022 0.000 0.764 383 S HN 0.667 nan 8.310 nan 0.000 0.514 384 I N -2.864 117.668 120.570 -0.064 0.000 3.966 384 I HA 0.381 4.553 4.170 0.004 0.000 0.324 384 I C 1.443 177.502 176.117 -0.097 0.000 1.517 384 I CA -0.510 60.729 61.300 -0.100 0.000 1.117 384 I CB -0.182 37.683 38.000 -0.225 0.000 1.190 384 I HN 0.098 nan 8.210 nan 0.000 0.466 385 L N 1.581 122.765 121.223 -0.066 0.000 2.030 385 L HA -0.304 4.039 4.340 0.004 0.000 0.222 385 L C 2.252 179.093 176.870 -0.049 0.000 1.082 385 L CA 2.344 57.148 54.840 -0.059 0.000 0.785 385 L CB -0.349 41.685 42.059 -0.041 0.000 0.895 385 L HN 0.442 nan 8.230 nan 0.000 0.439 386 D N -0.620 119.761 120.400 -0.031 0.000 2.092 386 D HA -0.209 4.433 4.640 0.004 0.000 0.193 386 D C 1.994 178.292 176.300 -0.003 0.000 0.994 386 D CA 1.569 55.561 54.000 -0.014 0.000 0.828 386 D CB -0.086 40.712 40.800 -0.004 0.000 0.963 386 D HN 0.419 nan 8.370 nan 0.000 0.450 387 E N 0.419 120.619 120.200 -0.000 0.000 2.058 387 E HA -0.116 4.236 4.350 0.004 0.000 0.194 387 E C 2.358 178.983 176.600 0.040 0.000 0.997 387 E CA 0.354 56.781 56.400 0.044 0.000 0.801 387 E CB -0.494 29.262 29.700 0.094 0.000 0.746 387 E HN 0.080 nan 8.360 nan 0.000 0.450 388 V N 0.941 120.828 119.914 -0.045 0.000 2.287 388 V HA -0.263 3.860 4.120 0.004 0.000 0.248 388 V C 2.198 178.285 176.094 -0.011 0.000 1.053 388 V CA 1.688 63.964 62.300 -0.040 0.000 1.027 388 V CB -0.440 31.310 31.823 -0.122 0.000 0.646 388 V HN 0.258 nan 8.190 nan 0.000 0.447 389 I N 0.239 120.794 120.570 -0.025 0.000 2.163 389 I HA -0.285 3.888 4.170 0.004 0.000 0.243 389 I C 2.676 178.793 176.117 0.000 0.000 1.085 389 I CA 1.618 62.905 61.300 -0.020 0.000 1.347 389 I CB -0.621 37.364 38.000 -0.024 0.000 1.044 389 I HN 0.313 nan 8.210 nan 0.000 0.408 390 A N 0.708 123.536 122.820 0.013 0.000 1.908 390 A HA -0.244 4.078 4.320 0.004 0.000 0.218 390 A C 2.370 179.974 177.584 0.034 0.000 1.181 390 A CA 1.806 53.857 52.037 0.023 0.000 0.627 390 A CB -0.904 18.114 19.000 0.030 0.000 0.818 390 A HN 0.513 nan 8.150 nan 0.000 0.445 391 L N -0.252 121.005 121.223 0.057 0.000 2.056 391 L HA -0.153 4.190 4.340 0.004 0.000 0.207 391 L C 2.807 179.702 176.870 0.043 0.000 1.078 391 L CA 1.814 56.696 54.840 0.070 0.000 0.749 391 L CB -0.374 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 -0.427 120.157 120.570 0.024 0.000 2.163 392 I HA -0.326 3.846 4.170 0.004 0.000 0.243 392 I C 2.626 178.745 176.117 0.003 0.000 1.085 392 I CA 2.406 63.708 61.300 0.004 0.000 1.347 392 I CB -1.318 36.669 38.000 -0.021 0.000 1.044 392 I HN 0.385 nan 8.210 nan 0.000 0.408 393 R N 0.461 120.963 120.500 0.003 0.000 2.091 393 R HA -0.108 4.234 4.340 0.004 0.000 0.238 393 R C 2.627 178.931 176.300 0.007 0.000 1.136 393 R CA 1.509 57.610 56.100 0.002 0.000 0.959 393 R CB -0.537 29.764 30.300 0.003 0.000 0.856 393 R HN 0.711 nan 8.270 nan 0.000 0.437 394 A N 0.874 123.702 122.820 0.013 0.000 1.883 394 A HA -0.107 4.215 4.320 0.004 0.000 0.217 394 A C 1.374 178.965 177.584 0.011 0.000 1.186 394 A CA 1.221 53.267 52.037 0.014 0.000 0.624 394 A CB -0.404 18.609 19.000 0.021 0.000 0.822 394 A HN 0.273 nan 8.150 nan 0.000 0.444 395 S N -1.726 113.981 115.700 0.012 0.000 2.687 395 S HA 0.354 4.826 4.470 0.004 0.000 0.248 395 S C 1.476 176.079 174.600 0.005 0.000 1.390 395 S CA 0.616 58.821 58.200 0.009 0.000 0.963 395 S CB 0.204 63.410 63.200 0.010 0.000 0.957 395 S HN 0.784 nan 8.310 nan 0.000 0.584 396 E N -0.320 119.882 120.200 0.003 0.000 2.414 396 E HA 0.211 4.563 4.350 0.004 0.000 0.208 396 E C 0.213 176.813 176.600 -0.001 0.000 0.820 396 E CA 0.661 57.062 56.400 0.001 0.000 1.143 396 E CB -0.272 29.430 29.700 0.002 0.000 1.150 396 E HN 0.764 nan 8.360 nan 0.000 0.540 397 N N -2.146 116.553 118.700 -0.001 0.000 3.204 397 N HA 0.208 4.950 4.740 0.004 0.000 0.285 397 N C 0.409 175.916 175.510 -0.006 0.000 1.536 397 N CA -0.056 52.992 53.050 -0.004 0.000 0.832 397 N CB 1.345 39.830 38.487 -0.002 0.000 1.645 397 N HN 0.012 nan 8.380 nan 0.000 0.586 398 K N -0.611 119.784 120.400 -0.008 0.000 2.001 398 K HA -0.002 4.320 4.320 0.004 0.000 0.208 398 K C 1.713 178.308 176.600 -0.009 0.000 1.048 398 K CA 1.631 57.910 56.287 -0.012 0.000 0.932 398 K CB -0.730 31.760 32.500 -0.015 0.000 0.715 398 K HN 0.566 nan 8.250 nan 0.000 0.437 399 A N 1.196 124.013 122.820 -0.005 0.000 1.940 399 A HA -0.240 4.082 4.320 0.004 0.000 0.219 399 A C 1.844 179.430 177.584 0.004 0.000 1.176 399 A CA 2.247 54.284 52.037 -0.000 0.000 0.631 399 A CB -0.864 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 -0.448 119.955 120.400 0.004 0.000 2.117 400 D HA -0.021 4.621 4.640 0.004 0.000 0.197 400 D C 2.123 178.430 176.300 0.013 0.000 0.987 400 D CA 1.575 55.579 54.000 0.008 0.000 0.829 400 D CB -0.222 40.582 40.800 0.006 0.000 0.961 400 D HN 0.348 nan 8.370 nan 0.000 0.460 401 A N 0.585 123.410 122.820 0.008 0.000 1.883 401 A HA -0.231 4.092 4.320 0.004 0.000 0.217 401 A C 2.090 179.684 177.584 0.017 0.000 1.186 401 A CA 1.787 53.830 52.037 0.011 0.000 0.624 401 A CB -0.533 18.465 19.000 -0.004 0.000 0.822 401 A HN 0.223 nan 8.150 nan 0.000 0.444 402 K N -0.545 119.858 120.400 0.006 0.000 2.103 402 K HA -0.141 4.181 4.320 0.004 0.000 0.207 402 K C 2.343 178.966 176.600 0.038 0.000 1.048 402 K CA 1.714 58.007 56.287 0.010 0.000 0.930 402 K CB -0.338 32.163 32.500 0.002 0.000 0.716 402 K HN 0.658 nan 8.250 nan 0.000 0.444 403 E N 1.998 122.217 120.200 0.033 0.000 2.047 403 E HA -0.192 4.161 4.350 0.004 0.000 0.191 403 E C 1.722 178.353 176.600 0.052 0.000 0.987 403 E CA 1.552 57.975 56.400 0.038 0.000 0.799 403 E CB -0.792 28.923 29.700 0.024 0.000 0.752 403 E HN 0.293 nan 8.360 nan 0.000 0.449 404 N N 0.403 119.133 118.700 0.050 0.000 2.104 404 N HA -0.090 4.652 4.740 0.004 0.000 0.190 404 N C 2.014 177.592 175.510 0.114 0.000 1.024 404 N CA 1.485 54.570 53.050 0.059 0.000 0.853 404 N CB -0.359 38.160 38.487 0.053 0.000 1.008 404 N HN 0.435 nan 8.380 nan 0.000 0.424 405 L N 1.268 122.587 121.223 0.159 0.000 2.012 405 L HA -0.211 4.131 4.340 0.004 0.000 0.210 405 L C 2.801 179.880 176.870 0.349 0.000 1.073 405 L CA 2.047 57.072 54.840 0.309 0.000 0.748 405 L CB -0.717 41.448 42.059 0.176 0.000 0.891 405 L HN 0.263 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 -0.028 4.294 4.320 0.004 0.000 0.207 406 K C 2.173 178.829 176.600 0.094 0.000 1.049 406 K CA 1.834 58.223 56.287 0.171 0.000 0.933 406 K CB -1.762 30.809 32.500 0.118 0.000 0.714 406 K HN 0.306 nan 8.250 nan 0.000 0.438 407 V N 0.562 120.509 119.914 0.055 0.000 2.307 407 V HA -0.160 3.962 4.120 0.004 0.000 0.245 407 V C 2.578 178.646 176.094 -0.043 0.000 1.045 407 V CA 2.874 65.177 62.300 0.005 0.000 1.024 407 V CB -0.675 31.146 31.823 -0.004 0.000 0.651 407 V HN 0.458 nan 8.190 nan 0.000 0.449 408 S N -0.911 114.746 115.700 -0.071 0.000 2.336 408 S HA -0.089 4.384 4.470 0.004 0.000 0.214 408 S C 1.879 176.250 174.600 -0.382 0.000 1.032 408 S CA 1.810 59.846 58.200 -0.272 0.000 1.001 408 S CB -0.427 62.546 63.200 -0.379 0.000 0.953 408 S HN 0.793 nan 8.310 nan 0.000 0.430 409 Y N 1.274 121.586 120.300 0.022 0.000 2.457 409 Y HA 0.210 4.762 4.550 0.004 0.000 0.263 409 Y C 0.374 176.117 175.900 -0.260 0.000 1.164 409 Y CA -0.294 57.739 58.100 -0.111 0.000 1.274 409 Y CB -0.094 38.319 38.460 -0.079 0.000 1.097 409 Y HN 0.126 nan 8.280 nan 0.000 0.523 410 D N -1.412 118.982 120.400 -0.010 0.000 3.059 410 D HA -0.224 4.418 4.640 0.004 0.000 0.220 410 D C -0.079 176.194 176.300 -0.045 0.000 1.169 410 D CA 0.641 54.621 54.000 -0.034 0.000 0.902 410 D CB -1.707 39.051 40.800 -0.069 0.000 1.116 410 D HN 0.166 nan 8.370 nan 0.000 0.417 411 F N 0.504 120.498 119.950 0.073 0.000 2.579 411 F HA 0.154 4.683 4.527 0.004 0.000 0.311 411 F C 2.261 178.091 175.800 0.051 0.000 1.272 411 F CA 0.766 58.790 58.000 0.041 0.000 1.335 411 F CB 0.095 39.116 39.000 0.035 0.000 1.191 411 F HN -0.063 nan 8.300 nan 0.000 0.575 412 T N -2.450 112.286 114.554 0.303 0.000 2.855 412 T HA 0.324 4.676 4.350 0.004 0.000 0.275 412 T C 0.838 175.638 174.700 0.166 0.000 1.022 412 T CA -0.219 62.015 62.100 0.222 0.000 0.977 412 T CB 1.098 70.157 68.868 0.318 0.000 1.559 412 T HN 0.520 nan 8.240 nan 0.000 0.600 413 E N 0.836 121.111 120.200 0.125 0.000 2.014 413 E HA -0.136 4.216 4.350 0.004 0.000 0.190 413 E C 2.076 178.718 176.600 0.069 0.000 0.980 413 E CA 1.573 58.019 56.400 0.077 0.000 0.807 413 E CB -0.511 29.220 29.700 0.051 0.000 0.770 413 E HN 0.694 nan 8.360 nan 0.000 0.451 414 E N 0.863 121.118 120.200 0.092 0.000 2.130 414 E HA -0.283 4.069 4.350 0.004 0.000 0.196 414 E C 2.149 178.797 176.600 0.080 0.000 0.998 414 E CA 1.479 57.932 56.400 0.089 0.000 0.806 414 E CB -0.546 29.225 29.700 0.120 0.000 0.738 414 E HN 0.512 nan 8.360 nan 0.000 0.459 415 Q N 0.601 120.465 119.800 0.108 0.000 2.046 415 Q HA -0.017 4.325 4.340 0.004 0.000 0.200 415 Q C 2.354 178.289 176.000 -0.108 0.000 0.975 415 Q CA 1.540 57.348 55.803 0.008 0.000 0.836 415 Q CB -0.224 28.562 28.738 0.080 0.000 0.896 415 Q HN 0.399 nan 8.270 nan 0.000 0.428 416 A N 1.138 123.919 122.820 -0.064 0.000 1.883 416 A HA -0.287 4.035 4.320 0.004 0.000 0.217 416 A C 1.942 179.459 177.584 -0.112 0.000 1.186 416 A CA 1.897 53.856 52.037 -0.130 0.000 0.624 416 A CB -0.646 18.339 19.000 -0.026 0.000 0.822 416 A HN 0.393 nan 8.150 nan 0.000 0.444 417 E N 0.266 120.433 120.200 -0.055 0.000 2.058 417 E HA -0.123 4.229 4.350 0.004 0.000 0.194 417 E C 1.983 178.543 176.600 -0.066 0.000 0.997 417 E CA 1.918 58.289 56.400 -0.048 0.000 0.801 417 E CB -0.498 29.190 29.700 -0.020 0.000 0.746 417 E HN 0.475 nan 8.360 nan 0.000 0.450 418 A N 0.517 123.295 122.820 -0.069 0.000 1.933 418 A HA -0.139 4.183 4.320 0.004 0.000 0.218 418 A C 2.354 179.870 177.584 -0.113 0.000 1.175 418 A CA 1.580 53.571 52.037 -0.076 0.000 0.628 418 A CB -0.715 18.247 19.000 -0.063 0.000 0.814 418 A HN 0.391 nan 8.150 nan 0.000 0.444 419 I N -0.709 119.763 120.570 -0.164 0.000 2.113 419 I HA -0.214 3.958 4.170 0.004 0.000 0.238 419 I C 2.350 178.371 176.117 -0.160 0.000 1.070 419 I CA 1.321 62.496 61.300 -0.208 0.000 1.332 419 I CB -0.479 37.308 38.000 -0.355 0.000 1.044 419 I HN 0.144 nan 8.210 nan 0.000 0.402 420 V N 1.088 120.918 119.914 -0.139 0.000 2.490 420 V HA -0.254 3.869 4.120 0.004 0.000 0.250 420 V C 2.607 178.649 176.094 -0.087 0.000 1.061 420 V CA 2.433 64.672 62.300 -0.103 0.000 1.064 420 V CB -1.062 30.713 31.823 -0.079 0.000 0.670 420 V HN 0.662 nan 8.190 nan 0.000 0.461 421 T N -2.224 112.279 114.554 -0.084 0.000 3.072 421 T HA 0.050 4.402 4.350 0.004 0.000 0.266 421 T C 0.772 175.411 174.700 -0.102 0.000 1.127 421 T CA 0.067 62.120 62.100 -0.079 0.000 1.107 421 T CB -0.589 68.241 68.868 -0.063 0.000 0.910 421 T HN 0.284 nan 8.240 nan 0.000 0.513 422 L N 2.347 123.499 121.223 -0.117 0.000 2.640 422 L HA 0.020 4.362 4.340 0.004 0.000 0.280 422 L C 0.898 177.661 176.870 -0.179 0.000 1.229 422 L CA 0.074 54.825 54.840 -0.148 0.000 0.919 422 L CB 0.124 42.099 42.059 -0.139 0.000 1.168 422 L HN 0.409 nan 8.230 nan 0.000 0.496 423 Q N 2.249 121.888 119.800 -0.269 0.000 2.397 423 Q HA 0.147 4.489 4.340 0.004 0.000 0.193 423 Q C 1.085 176.901 176.000 -0.306 0.000 1.083 423 Q CA -0.539 55.079 55.803 -0.308 0.000 1.108 423 Q CB 0.771 29.226 28.738 -0.471 0.000 1.172 423 Q HN 0.592 nan 8.270 nan 0.000 0.617 424 L N -0.235 120.849 121.223 -0.231 0.000 2.095 424 L HA -0.139 4.204 4.340 0.004 0.000 0.204 424 L C 2.361 179.182 176.870 -0.081 0.000 1.080 424 L CA 0.956 55.725 54.840 -0.118 0.000 0.759 424 L CB -0.362 41.671 42.059 -0.043 0.000 0.914 424 L HN 0.781 nan 8.230 nan 0.000 0.439 425 Y N -0.690 119.601 120.300 -0.016 0.000 2.256 425 Y HA -0.174 4.378 4.550 0.004 0.000 0.288 425 Y C 2.449 178.339 175.900 -0.016 0.000 1.155 425 Y CA 0.513 58.604 58.100 -0.014 0.000 1.203 425 Y CB -0.621 37.831 38.460 -0.012 0.000 0.980 425 Y HN -0.049 nan 8.280 nan 0.000 0.530 426 R N 1.308 121.690 120.500 -0.198 0.000 2.170 426 R HA -0.130 4.212 4.340 0.004 0.000 0.242 426 R C 2.092 178.396 176.300 0.005 0.000 1.145 426 R CA 1.259 57.334 56.100 -0.041 0.000 0.984 426 R CB -0.887 29.304 30.300 -0.181 0.000 0.869 426 R HN 0.528 nan 8.270 nan 0.000 0.455 427 L N 0.080 121.292 121.223 -0.018 0.000 2.353 427 L HA -0.122 4.220 4.340 0.004 0.000 0.220 427 L C 2.237 179.120 176.870 0.021 0.000 1.133 427 L CA 1.007 55.842 54.840 -0.009 0.000 0.798 427 L CB -0.568 41.479 42.059 -0.019 0.000 0.922 427 L HN 0.172 nan 8.230 nan 0.000 0.445 428 T N -0.267 114.321 114.554 0.057 0.000 2.881 428 T HA -0.129 4.223 4.350 0.004 0.000 0.270 428 T C 0.903 175.627 174.700 0.040 0.000 1.068 428 T CA 0.943 63.077 62.100 0.058 0.000 1.131 428 T CB -0.183 68.739 68.868 0.091 0.000 0.871 428 T HN 0.223 nan 8.240 nan 0.000 0.479 429 N N 0.834 119.559 118.700 0.041 0.000 2.540 429 N HA 0.181 4.923 4.740 0.004 0.000 0.275 429 N C -1.123 174.395 175.510 0.014 0.000 1.053 429 N CA -0.350 52.716 53.050 0.026 0.000 0.876 429 N CB 1.477 39.983 38.487 0.032 0.000 1.284 429 N HN -0.100 nan 8.380 nan 0.000 0.518 430 T N 1.266 115.823 114.554 0.005 0.000 3.256 430 T HA 0.119 4.471 4.350 0.004 0.000 0.249 430 T C -0.224 174.474 174.700 -0.003 0.000 0.975 430 T CA -0.495 61.603 62.100 -0.003 0.000 1.011 430 T CB -0.504 68.360 68.868 -0.007 0.000 1.127 430 T HN 0.449 nan 8.240 nan 0.000 0.543 431 D N 1.512 121.912 120.400 -0.000 0.000 2.494 431 D HA 0.244 4.886 4.640 0.004 0.000 0.217 431 D C 1.493 177.792 176.300 -0.002 0.000 1.153 431 D CA -0.440 53.559 54.000 -0.000 0.000 0.954 431 D CB 0.352 41.154 40.800 0.002 0.000 1.034 431 D HN 0.001 nan 8.370 nan 0.000 0.518 432 V N 2.988 122.900 119.914 -0.004 0.000 2.353 432 V HA -0.369 3.754 4.120 0.004 0.000 0.260 432 V C 2.265 178.357 176.094 -0.003 0.000 1.091 432 V CA 1.847 64.145 62.300 -0.004 0.000 1.088 432 V CB -0.831 30.990 31.823 -0.005 0.000 0.672 432 V HN 0.520 nan 8.190 nan 0.000 0.455 433 V N -0.301 119.612 119.914 -0.002 0.000 2.244 433 V HA -0.220 3.902 4.120 0.004 0.000 0.244 433 V C 2.390 178.484 176.094 -0.001 0.000 1.042 433 V CA 2.065 64.364 62.300 -0.001 0.000 1.006 433 V CB -0.722 31.101 31.823 -0.001 0.000 0.641 433 V HN 0.429 nan 8.190 nan 0.000 0.446 434 V N 0.015 119.930 119.914 0.000 0.000 2.324 434 V HA -0.303 3.820 4.120 0.004 0.000 0.250 434 V C 2.405 178.499 176.094 0.001 0.000 1.060 434 V CA 2.044 64.344 62.300 0.001 0.000 1.042 434 V CB -0.816 31.009 31.823 0.003 0.000 0.650 434 V HN 0.427 nan 8.190 nan 0.000 0.450 435 L N -0.598 120.624 121.223 -0.001 0.000 2.012 435 L HA -0.289 4.053 4.340 0.004 0.000 0.210 435 L C 2.781 179.650 176.870 -0.002 0.000 1.073 435 L CA 1.989 56.828 54.840 -0.002 0.000 0.748 435 L CB -0.601 41.455 42.059 -0.004 0.000 0.891 435 L HN 0.370 nan 8.230 nan 0.000 0.431 436 Q N -0.466 119.333 119.800 -0.002 0.000 2.170 436 Q HA -0.233 4.109 4.340 0.004 0.000 0.203 436 Q C 2.082 178.082 176.000 -0.001 0.000 0.976 436 Q CA 1.425 57.227 55.803 -0.002 0.000 0.858 436 Q CB 0.017 28.753 28.738 -0.002 0.000 0.907 436 Q HN 0.502 nan 8.270 nan 0.000 0.433 437 E N 0.486 120.686 120.200 -0.001 0.000 2.051 437 E HA -0.226 4.126 4.350 0.004 0.000 0.192 437 E C 1.850 178.450 176.600 -0.000 0.000 0.991 437 E CA 1.016 57.416 56.400 -0.000 0.000 0.799 437 E CB 0.036 29.736 29.700 0.000 0.000 0.748 437 E HN 0.317 nan 8.360 nan 0.000 0.449 438 E N 0.931 121.131 120.200 -0.000 0.000 2.058 438 E HA -0.283 4.069 4.350 0.004 0.000 0.194 438 E C 2.103 178.702 176.600 -0.001 0.000 0.997 438 E CA 1.381 57.781 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 0.225 nan 8.360 nan 0.000 0.450 439 E N 0.098 120.297 120.200 -0.001 0.000 2.097 439 E HA -0.284 4.068 4.350 0.004 0.000 0.196 439 E C 1.916 178.517 176.600 0.000 0.000 1.000 439 E CA 1.364 57.764 56.400 0.000 0.000 0.804 439 E CB -0.235 29.465 29.700 -0.000 0.000 0.740 439 E HN 0.331 nan 8.360 nan 0.000 0.454 440 A N 1.108 123.928 122.820 -0.000 0.000 1.883 440 A HA -0.268 4.055 4.320 0.004 0.000 0.217 440 A C 2.131 179.715 177.584 -0.000 0.000 1.186 440 A CA 1.808 53.845 52.037 -0.000 0.000 0.624 440 A CB -0.716 18.284 19.000 -0.000 0.000 0.822 440 A HN 0.523 nan 8.150 nan 0.000 0.444 441 E N -0.129 120.071 120.200 -0.000 0.000 2.051 441 E HA -0.172 4.180 4.350 0.004 0.000 0.192 441 E C 1.976 178.575 176.600 -0.002 0.000 0.991 441 E CA 1.181 57.581 56.400 -0.001 0.000 0.799 441 E CB -0.235 29.465 29.700 -0.000 0.000 0.748 441 E HN 0.630 nan 8.360 nan 0.000 0.449 442 L N 0.079 121.300 121.223 -0.003 0.000 2.042 442 L HA -0.202 4.141 4.340 0.004 0.000 0.210 442 L C 2.889 179.756 176.870 -0.005 0.000 1.076 442 L CA 1.379 56.216 54.840 -0.005 0.000 0.749 442 L CB -0.404 41.652 42.059 -0.004 0.000 0.893 442 L HN 0.111 nan 8.230 nan 0.000 0.432 443 R N -0.006 120.493 120.500 -0.002 0.000 2.092 443 R HA -0.147 4.195 4.340 0.004 0.000 0.231 443 R C 2.618 178.916 176.300 -0.003 0.000 1.119 443 R CA 1.548 57.647 56.100 -0.002 0.000 0.970 443 R CB -0.244 30.056 30.300 0.000 0.000 0.864 443 R HN 0.449 nan 8.270 nan 0.000 0.440 444 E N 1.199 121.398 120.200 -0.002 0.000 2.110 444 E HA -0.212 4.140 4.350 0.004 0.000 0.193 444 E C 1.746 178.344 176.600 -0.004 0.000 0.988 444 E CA 1.507 57.906 56.400 -0.002 0.000 0.804 444 E CB -0.365 29.335 29.700 -0.001 0.000 0.745 444 E HN 0.396 nan 8.360 nan 0.000 0.458 445 K N -0.436 119.961 120.400 -0.005 0.000 2.032 445 K HA -0.046 4.276 4.320 0.004 0.000 0.209 445 K C 2.318 178.913 176.600 -0.010 0.000 1.048 445 K CA 1.542 57.825 56.287 -0.006 0.000 0.927 445 K CB -0.369 32.126 32.500 -0.008 0.000 0.712 445 K HN 0.443 nan 8.250 nan 0.000 0.441 446 I N 0.686 121.250 120.570 -0.012 0.000 2.226 446 I HA -0.270 3.902 4.170 0.004 0.000 0.245 446 I C 2.523 178.633 176.117 -0.012 0.000 1.100 446 I CA 1.110 62.401 61.300 -0.014 0.000 1.374 446 I CB -0.616 37.376 38.000 -0.014 0.000 1.057 446 I HN 0.168 nan 8.210 nan 0.000 0.413 447 A N 1.178 123.993 122.820 -0.008 0.000 1.892 447 A HA -0.297 4.026 4.320 0.004 0.000 0.218 447 A C 2.472 180.051 177.584 -0.008 0.000 1.188 447 A CA 2.251 54.283 52.037 -0.007 0.000 0.631 447 A CB -0.765 18.233 19.000 -0.005 0.000 0.822 447 A HN 0.504 nan 8.150 nan 0.000 0.447 448 M N -0.510 119.085 119.600 -0.007 0.000 2.065 448 M HA -0.147 4.335 4.480 0.004 0.000 0.259 448 M C 2.038 178.332 176.300 -0.010 0.000 1.069 448 M CA 1.950 57.246 55.300 -0.007 0.000 1.110 448 M CB -0.368 32.229 32.600 -0.004 0.000 1.328 448 M HN 0.415 nan 8.290 nan 0.000 0.405 449 L N 0.588 121.804 121.223 -0.011 0.000 1.989 449 L HA -0.194 4.149 4.340 0.004 0.000 0.211 449 L C 2.853 179.713 176.870 -0.017 0.000 1.071 449 L CA 1.508 56.340 54.840 -0.014 0.000 0.749 449 L CB -1.129 40.921 42.059 -0.014 0.000 0.890 449 L HN 0.472 nan 8.230 nan 0.000 0.431 450 A N -0.209 122.602 122.820 -0.016 0.000 2.032 450 A HA -0.209 4.113 4.320 0.004 0.000 0.221 450 A C 2.475 180.050 177.584 -0.016 0.000 1.165 450 A CA 1.805 53.833 52.037 -0.016 0.000 0.645 450 A CB -0.664 18.328 19.000 -0.014 0.000 0.807 450 A HN 0.469 nan 8.150 nan 0.000 0.453 451 A N 0.046 122.858 122.820 -0.014 0.000 1.845 451 A HA 0.100 4.422 4.320 0.004 0.000 0.215 451 A C 2.465 180.037 177.584 -0.019 0.000 1.195 451 A CA 2.627 54.656 52.037 -0.013 0.000 0.616 451 A CB -1.315 17.679 19.000 -0.010 0.000 0.832 451 A HN 1.248 nan 8.150 nan 0.000 0.443 452 I N -0.065 120.491 120.570 -0.024 0.000 2.264 452 I HA -0.021 4.151 4.170 0.004 0.000 0.248 452 I C 2.905 178.992 176.117 -0.050 0.000 1.111 452 I CA 2.816 64.093 61.300 -0.038 0.000 1.382 452 I CB -2.058 35.918 38.000 -0.040 0.000 1.060 452 I HN 0.635 nan 8.210 nan 0.000 0.418 453 I N 0.820 121.367 120.570 -0.040 0.000 2.113 453 I HA 0.214 4.386 4.170 0.004 0.000 0.238 453 I C 2.503 178.597 176.117 -0.038 0.000 1.070 453 I CA 2.241 63.517 61.300 -0.042 0.000 1.332 453 I CB -1.647 36.335 38.000 -0.030 0.000 1.044 453 I HN 0.622 nan 8.210 nan 0.000 0.402 454 G N 0.114 108.898 108.800 -0.026 0.000 3.702 454 G HA2 0.465 4.427 3.960 0.004 0.000 0.288 454 G HA3 0.465 4.427 3.960 0.004 0.000 0.288 454 G C 0.069 174.962 174.900 -0.012 0.000 1.193 454 G CA 1.060 46.149 45.100 -0.019 0.000 0.952 454 G HN 1.146 nan 8.290 nan 0.000 0.544 455 D N 0.036 120.427 120.400 -0.014 0.000 3.060 455 D HA 0.379 5.021 4.640 0.004 0.000 0.326 455 D C 0.820 177.127 176.300 0.011 0.000 1.253 455 D CA -0.141 53.859 54.000 -0.001 0.000 0.737 455 D CB -0.315 40.484 40.800 -0.002 0.000 1.260 455 D HN 0.101 nan 8.370 nan 0.000 0.542 456 E N 0.183 120.397 120.200 0.023 0.000 2.276 456 E HA -0.357 3.995 4.350 0.004 0.000 0.226 456 E C 2.575 179.279 176.600 0.173 0.000 1.090 456 E CA 3.568 60.010 56.400 0.069 0.000 0.930 456 E CB -0.178 29.612 29.700 0.151 0.000 0.791 456 E HN 0.689 nan 8.360 nan 0.000 0.467 457 R N -0.490 120.090 120.500 0.133 0.000 2.082 457 R HA -0.174 4.168 4.340 0.004 0.000 0.234 457 R C 2.645 179.000 176.300 0.093 0.000 1.136 457 R CA 2.702 58.875 56.100 0.122 0.000 0.935 457 R CB -2.423 27.904 30.300 0.045 0.000 0.842 457 R HN 0.602 nan 8.270 nan 0.000 0.430 458 T N -1.372 113.207 114.554 0.041 0.000 2.737 458 T HA -0.259 4.094 4.350 0.004 0.000 0.269 458 T C 2.042 176.744 174.700 0.004 0.000 1.040 458 T CA 2.120 64.231 62.100 0.018 0.000 1.142 458 T CB -0.347 68.523 68.868 0.002 0.000 0.861 458 T HN 0.392 nan 8.240 nan 0.000 0.456 459 M N 0.464 120.048 119.600 -0.026 0.000 2.065 459 M HA -0.114 4.369 4.480 0.004 0.000 0.259 459 M C 2.094 178.325 176.300 -0.114 0.000 1.071 459 M CA 1.858 57.092 55.300 -0.111 0.000 1.109 459 M CB -1.078 31.394 32.600 -0.213 0.000 1.313 459 M HN 0.365 nan 8.290 nan 0.000 0.408 460 Y N 1.308 121.579 120.300 -0.049 0.000 2.241 460 Y HA -0.248 4.307 4.550 0.008 0.000 0.286 460 Y C 2.379 178.249 175.900 -0.050 0.000 1.166 460 Y CA 1.748 59.815 58.100 -0.056 0.000 1.203 460 Y CB -0.979 37.442 38.460 -0.065 0.000 0.977 460 Y HN 0.451 nan 8.280 nan 0.000 0.529 461 N N 0.087 118.847 118.700 0.100 0.000 2.058 461 N HA -0.198 4.544 4.740 0.004 0.000 0.191 461 N C 2.077 177.602 175.510 0.024 0.000 1.037 461 N CA 1.199 54.275 53.050 0.044 0.000 0.848 461 N CB -0.814 37.689 38.487 0.026 0.000 1.021 461 N HN 0.347 nan 8.380 nan 0.000 0.422 462 L N 0.894 122.120 121.223 0.006 0.000 2.013 462 L HA -0.170 4.173 4.340 0.004 0.000 0.212 462 L C 2.492 179.362 176.870 0.000 0.000 1.073 462 L CA 1.083 55.921 54.840 -0.003 0.000 0.753 462 L CB -0.181 41.865 42.059 -0.022 0.000 0.890 462 L HN 0.219 nan 8.230 nan 0.000 0.432 463 M N -0.246 119.345 119.600 -0.014 0.000 2.088 463 M HA -0.342 4.141 4.480 0.004 0.000 0.256 463 M C 2.675 178.995 176.300 0.033 0.000 1.071 463 M CA 2.905 58.201 55.300 -0.006 0.000 1.097 463 M CB -0.466 32.128 32.600 -0.011 0.000 1.315 463 M HN 0.330 nan 8.290 nan 0.000 0.406 464 K N 0.497 120.922 120.400 0.042 0.000 2.057 464 K HA -0.129 4.194 4.320 0.004 0.000 0.206 464 K C 2.093 178.712 176.600 0.033 0.000 1.050 464 K CA 2.299 58.609 56.287 0.037 0.000 0.935 464 K CB -1.596 30.917 32.500 0.021 0.000 0.715 464 K HN 0.561 nan 8.250 nan 0.000 0.439 465 K N 1.668 122.085 120.400 0.029 0.000 2.001 465 K HA -0.232 4.090 4.320 0.004 0.000 0.214 465 K C 2.208 178.834 176.600 0.043 0.000 1.050 465 K CA 2.032 58.337 56.287 0.030 0.000 0.934 465 K CB -1.011 31.505 32.500 0.025 0.000 0.718 465 K HN 0.793 nan 8.250 nan 0.000 0.443 466 E N 0.288 120.519 120.200 0.051 0.000 2.058 466 E HA -0.143 4.209 4.350 0.004 0.000 0.194 466 E C 2.266 178.920 176.600 0.091 0.000 0.997 466 E CA 1.309 57.756 56.400 0.078 0.000 0.801 466 E CB -0.325 29.421 29.700 0.077 0.000 0.746 466 E HN 0.469 nan 8.360 nan 0.000 0.450 467 L N 0.550 121.824 121.223 0.084 0.000 2.042 467 L HA -0.230 4.112 4.340 0.004 0.000 0.210 467 L C 2.703 179.609 176.870 0.059 0.000 1.076 467 L CA 1.336 56.232 54.840 0.093 0.000 0.749 467 L CB -0.343 41.776 42.059 0.099 0.000 0.893 467 L HN 0.102 nan 8.230 nan 0.000 0.432 468 R N -0.245 120.280 120.500 0.042 0.000 2.081 468 R HA -0.187 4.156 4.340 0.004 0.000 0.235 468 R C 2.536 178.849 176.300 0.023 0.000 1.131 468 R CA 1.690 57.805 56.100 0.025 0.000 0.960 468 R CB -0.545 29.766 30.300 0.019 0.000 0.856 468 R HN 0.493 nan 8.270 nan 0.000 0.436 469 E N 0.693 120.915 120.200 0.037 0.000 2.058 469 E HA -0.139 4.214 4.350 0.004 0.000 0.194 469 E C 2.051 178.663 176.600 0.021 0.000 0.997 469 E CA 1.696 58.117 56.400 0.036 0.000 0.801 469 E CB -0.933 28.807 29.700 0.068 0.000 0.746 469 E HN 0.158 nan 8.360 nan 0.000 0.450 470 V N 1.140 121.079 119.914 0.042 0.000 2.332 470 V HA -0.307 3.815 4.120 0.004 0.000 0.248 470 V C 2.624 178.743 176.094 0.042 0.000 1.055 470 V CA 2.463 64.777 62.300 0.023 0.000 1.038 470 V CB -0.421 31.411 31.823 0.015 0.000 0.651 470 V HN 0.649 nan 8.190 nan 0.000 0.450 471 K N 0.697 121.102 120.400 0.009 0.000 2.001 471 K HA -0.280 4.042 4.320 0.004 0.000 0.214 471 K C 2.408 178.991 176.600 -0.029 0.000 1.050 471 K CA 2.558 58.839 56.287 -0.011 0.000 0.934 471 K CB -0.384 32.111 32.500 -0.009 0.000 0.718 471 K HN 0.420 nan 8.250 nan 0.000 0.443 472 K N 1.318 121.695 120.400 -0.038 0.000 2.009 472 K HA -0.197 4.126 4.320 0.004 0.000 0.210 472 K C 2.185 178.707 176.600 -0.129 0.000 1.049 472 K CA 2.258 58.507 56.287 -0.063 0.000 0.929 472 K CB -1.305 31.165 32.500 -0.050 0.000 0.714 472 K HN 0.268 nan 8.250 nan 0.000 0.440 473 K N -0.651 119.628 120.400 -0.202 0.000 2.001 473 K HA -0.081 4.241 4.320 0.004 0.000 0.214 473 K C 2.059 178.324 176.600 -0.558 0.000 1.050 473 K CA 2.087 58.099 56.287 -0.458 0.000 0.934 473 K CB -0.752 31.321 32.500 -0.712 0.000 0.718 473 K HN 0.619 nan 8.250 nan 0.000 0.443 474 F N 0.299 120.118 119.950 -0.220 0.000 2.776 474 F HA 0.460 4.989 4.527 0.003 0.000 0.300 474 F C 1.144 176.828 175.800 -0.194 0.000 1.116 474 F CA -0.047 57.809 58.000 -0.240 0.000 1.375 474 F CB -0.331 38.450 39.000 -0.365 0.000 1.109 474 F HN 0.175 nan 8.300 nan 0.000 0.585 475 A N 0.588 123.393 122.820 -0.025 0.000 2.466 475 A HA 0.459 4.782 4.320 0.004 0.000 0.238 475 A C 0.612 178.175 177.584 -0.036 0.000 1.074 475 A CA 0.695 52.710 52.037 -0.036 0.000 0.774 475 A CB -0.067 18.912 19.000 -0.035 0.000 1.015 475 A HN 0.266 nan 8.150 nan 0.000 0.498 476 T N -0.094 114.441 114.554 -0.032 0.000 2.868 476 T HA 0.710 5.062 4.350 0.004 0.000 0.306 476 T C -3.196 171.493 174.700 -0.018 0.000 1.224 476 T CA -1.356 60.730 62.100 -0.024 0.000 1.012 476 T CB 1.351 70.208 68.868 -0.020 0.000 1.221 476 T HN 0.432 nan 8.240 nan 0.000 0.499 477 P HA 0.416 nan 4.420 nan 0.000 0.274 477 P C -0.215 177.080 177.300 -0.007 0.000 1.246 477 P CA -0.687 62.410 63.100 -0.006 0.000 0.795 477 P CB 0.401 32.100 31.700 -0.002 0.000 1.006 478 R N -0.102 120.394 120.500 -0.006 0.000 2.734 478 R HA 0.163 4.505 4.340 0.004 0.000 0.266 478 R C 0.635 176.937 176.300 0.002 0.000 1.044 478 R CA -0.182 55.913 56.100 -0.008 0.000 1.128 478 R CB 0.083 30.378 30.300 -0.007 0.000 1.010 478 R HN 0.261 nan 8.270 nan 0.000 0.461 479 L N 0.173 121.399 121.223 0.005 0.000 2.685 479 L HA 0.185 4.527 4.340 0.004 0.000 0.235 479 L C 0.431 177.325 176.870 0.040 0.000 1.070 479 L CA 0.463 55.319 54.840 0.026 0.000 0.888 479 L CB 0.825 42.907 42.059 0.038 0.000 1.203 479 L HN 0.597 nan 8.230 nan 0.000 0.499 480 S N -0.096 115.624 115.700 0.033 0.000 2.541 480 S HA 0.778 5.250 4.470 0.004 0.000 0.283 480 S C 0.318 174.935 174.600 0.030 0.000 1.196 480 S CA 0.166 58.400 58.200 0.056 0.000 1.062 480 S CB 1.446 64.699 63.200 0.088 0.000 1.009 480 S HN 0.572 nan 8.310 nan 0.000 0.502 481 S N 2.326 118.046 115.700 0.033 0.000 2.537 481 S HA 0.802 5.274 4.470 0.004 0.000 0.301 481 S C -0.552 174.055 174.600 0.012 0.000 1.092 481 S CA -0.752 57.458 58.200 0.016 0.000 1.048 481 S CB 0.458 63.666 63.200 0.014 0.000 1.053 481 S HN 0.611 nan 8.310 nan 0.000 0.501 482 L N 2.124 123.346 121.223 -0.001 0.000 2.341 482 L HA 0.834 5.177 4.340 0.004 0.000 0.278 482 L C 0.451 177.311 176.870 -0.017 0.000 1.005 482 L CA -0.628 54.207 54.840 -0.008 0.000 0.818 482 L CB 1.306 43.354 42.059 -0.018 0.000 1.259 482 L HN 0.924 nan 8.230 nan 0.000 0.418 483 E N 0.000 120.187 120.200 -0.021 0.000 2.725 483 E HA 0.000 4.352 4.350 0.004 0.000 0.291 483 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 483 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440