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 2awi_1_I DATA FIRST_RESID 2 DATA SEQUENCE FKIGSVLKQI RQELNYHQID LYSGIXSKSV YIKVEADSRP ISVEELSKFS DATA SEQUENCE ERLGVNFFEI LNRAGXNXXS VNETGKEKLL ISKIFTNPDL FDKNFQRIEP DATA SEQUENCE KRLTSLQYFS IYLGYISIAH HYNIEVPTFN KTITSDLKHL YDKRTTFFGI DATA SEQUENCE DCEIVSNLLN VLPYEEVSSI IKPXYPIVDS FGKDYDLTIQ TVLKNALTIS DATA SEQUENCE IXNRNLKEAQ YYINQFEHLK TIKNISINGY YDLEINYLKQ IYQFLTDKNI DATA SEQUENCE DSYLNAVNII NIFKIIGKED IHRSLVEELT KISAKEKFTP PKEVTMYYEN 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.801 175.800 0.001 0.000 0.967 2 F CA 0.000 58.001 58.000 0.001 0.000 1.383 2 F CB 0.000 39.000 39.000 0.000 0.000 1.145 3 K N 2.123 122.500 120.400 -0.038 0.000 3.041 3 K HA 0.239 4.557 4.320 -0.003 0.000 0.243 3 K C 0.556 177.117 176.600 -0.065 0.000 1.167 3 K CA 0.002 56.185 56.287 -0.172 0.000 1.235 3 K CB -0.100 32.294 32.500 -0.176 0.000 1.205 3 K HN 0.273 nan 8.250 nan 0.000 0.448 4 I N 1.895 122.463 120.570 -0.004 0.000 2.236 4 I HA -0.277 3.891 4.170 -0.003 0.000 0.249 4 I C 2.416 178.526 176.117 -0.012 0.000 1.102 4 I CA 1.802 63.113 61.300 0.018 0.000 1.365 4 I CB -0.731 37.310 38.000 0.067 0.000 1.051 4 I HN 0.646 nan 8.210 nan 0.000 0.420 5 G N 0.167 108.936 108.800 -0.052 0.000 2.545 5 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.217 5 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.217 5 G C 1.770 176.615 174.900 -0.092 0.000 1.218 5 G CA 1.575 46.617 45.100 -0.097 0.000 0.787 5 G HN 0.525 nan 8.290 nan 0.000 0.571 6 S N 0.212 115.862 115.700 -0.084 0.000 2.420 6 S HA -0.122 4.346 4.470 -0.003 0.000 0.237 6 S C 2.234 176.811 174.600 -0.039 0.000 1.023 6 S CA 1.507 59.669 58.200 -0.064 0.000 0.991 6 S CB -0.461 62.700 63.200 -0.065 0.000 0.792 6 S HN 0.145 nan 8.310 nan 0.000 0.488 7 V N 2.155 122.051 119.914 -0.029 0.000 2.307 7 V HA -0.095 4.023 4.120 -0.003 0.000 0.245 7 V C 2.538 178.634 176.094 0.003 0.000 1.045 7 V CA 1.647 63.942 62.300 -0.008 0.000 1.024 7 V CB -0.870 30.954 31.823 0.002 0.000 0.651 7 V HN 0.464 nan 8.190 nan 0.000 0.449 8 L N -0.093 121.129 121.223 -0.001 0.000 2.012 8 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 8 L C 2.609 179.493 176.870 0.023 0.000 1.073 8 L CA 2.122 56.970 54.840 0.012 0.000 0.748 8 L CB -0.696 41.336 42.059 -0.046 0.000 0.891 8 L HN 0.310 nan 8.230 nan 0.000 0.431 9 K N 0.042 120.440 120.400 -0.003 0.000 2.057 9 K HA -0.267 4.051 4.320 -0.003 0.000 0.207 9 K C 2.222 178.830 176.600 0.014 0.000 1.049 9 K CA 1.628 57.926 56.287 0.019 0.000 0.931 9 K CB -0.069 32.428 32.500 -0.005 0.000 0.714 9 K HN 0.296 nan 8.250 nan 0.000 0.440 10 Q N 0.749 120.549 119.800 0.000 0.000 2.030 10 Q HA -0.200 4.138 4.340 -0.003 0.000 0.204 10 Q C 2.039 178.035 176.000 -0.007 0.000 0.986 10 Q CA 2.050 57.850 55.803 -0.006 0.000 0.843 10 Q CB -0.151 28.582 28.738 -0.008 0.000 0.904 10 Q HN 0.412 nan 8.270 nan 0.000 0.420 11 I N 0.171 120.744 120.570 0.006 0.000 2.202 11 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 11 I C 2.849 178.962 176.117 -0.005 0.000 1.091 11 I CA 1.264 62.567 61.300 0.004 0.000 1.368 11 I CB -0.478 37.544 38.000 0.036 0.000 1.058 11 I HN 0.270 nan 8.210 nan 0.000 0.410 12 R N 1.214 121.739 120.500 0.041 0.000 2.096 12 R HA -0.234 4.104 4.340 -0.003 0.000 0.240 12 R C 2.240 178.530 176.300 -0.017 0.000 1.139 12 R CA 1.870 58.013 56.100 0.073 0.000 0.952 12 R CB -0.153 30.220 30.300 0.121 0.000 0.854 12 R HN 0.457 nan 8.270 nan 0.000 0.436 13 Q N -0.571 119.215 119.800 -0.023 0.000 2.230 13 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 13 Q C 1.809 177.754 176.000 -0.092 0.000 0.963 13 Q CA 1.188 56.958 55.803 -0.055 0.000 0.866 13 Q CB 0.101 28.825 28.738 -0.025 0.000 0.931 13 Q HN 0.311 nan 8.270 nan 0.000 0.452 14 E N 1.412 121.559 120.200 -0.088 0.000 2.072 14 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 14 E C 1.329 177.831 176.600 -0.162 0.000 0.985 14 E CA 1.019 57.360 56.400 -0.099 0.000 0.801 14 E CB -0.059 29.598 29.700 -0.072 0.000 0.750 14 E HN 0.301 nan 8.360 nan 0.000 0.452 15 L N 0.363 121.433 121.223 -0.254 0.000 2.627 15 L HA 0.201 4.539 4.340 -0.003 0.000 0.232 15 L C -0.071 176.469 176.870 -0.550 0.000 1.150 15 L CA 0.112 54.685 54.840 -0.444 0.000 0.917 15 L CB -0.631 41.029 42.059 -0.666 0.000 1.104 15 L HN 0.106 nan 8.230 nan 0.000 0.445 16 N N -1.333 117.168 118.700 -0.332 0.000 2.725 16 N HA -0.228 4.510 4.740 -0.003 0.000 0.249 16 N C -0.805 174.567 175.510 -0.230 0.000 1.103 16 N CA 0.755 53.649 53.050 -0.260 0.000 0.707 16 N CB -1.346 37.026 38.487 -0.193 0.000 1.043 16 N HN 0.231 nan 8.380 nan 0.000 0.553 17 Y N 0.139 120.331 120.300 -0.180 0.000 2.335 17 Y HA 0.417 4.964 4.550 -0.005 0.000 0.323 17 Y C 1.327 177.080 175.900 -0.246 0.000 1.224 17 Y CA -0.638 57.355 58.100 -0.179 0.000 1.241 17 Y CB 0.719 39.123 38.460 -0.092 0.000 1.235 17 Y HN 0.113 nan 8.280 nan 0.000 0.492 18 H N 1.657 120.792 119.070 0.107 0.000 2.472 18 H HA 0.171 4.726 4.556 -0.003 0.000 0.335 18 H C 0.702 175.990 175.328 -0.068 0.000 1.136 18 H CA -0.272 55.789 56.048 0.022 0.000 1.264 18 H CB 1.549 31.309 29.762 -0.004 0.000 1.486 18 H HN 0.751 nan 8.280 nan 0.000 0.517 19 Q N 1.362 121.222 119.800 0.101 0.000 2.156 19 Q HA -0.207 4.131 4.340 -0.003 0.000 0.211 19 Q C 1.807 177.569 176.000 -0.396 0.000 0.995 19 Q CA 1.837 57.593 55.803 -0.078 0.000 0.877 19 Q CB -0.132 28.718 28.738 0.187 0.000 0.920 19 Q HN 0.517 nan 8.270 nan 0.000 0.416 20 I N 1.650 122.017 120.570 -0.339 0.000 2.145 20 I HA -0.303 3.865 4.170 -0.003 0.000 0.244 20 I C 1.743 177.381 176.117 -0.798 0.000 1.075 20 I CA 1.633 62.420 61.300 -0.854 0.000 1.332 20 I CB -0.655 37.150 38.000 -0.324 0.000 1.033 20 I HN 0.132 nan 8.210 nan 0.000 0.410 21 D N 0.159 120.306 120.400 -0.422 0.000 2.309 21 D HA -0.118 4.520 4.640 -0.003 0.000 0.212 21 D C 2.119 178.192 176.300 -0.378 0.000 0.968 21 D CA 0.920 54.700 54.000 -0.367 0.000 0.882 21 D CB 0.109 40.706 40.800 -0.338 0.000 0.918 21 D HN 0.243 nan 8.370 nan 0.000 0.503 22 L N -0.061 120.890 121.223 -0.454 0.000 2.116 22 L HA -0.080 4.258 4.340 -0.003 0.000 0.200 22 L C 2.536 179.335 176.870 -0.119 0.000 1.084 22 L CA 1.143 55.797 54.840 -0.311 0.000 0.766 22 L CB -1.509 40.214 42.059 -0.559 0.000 0.930 22 L HN 0.157 nan 8.230 nan 0.000 0.453 23 Y N 0.371 120.520 120.300 -0.252 0.000 2.314 23 Y HA 0.026 4.574 4.550 -0.002 0.000 0.293 23 Y C 1.711 177.628 175.900 0.027 0.000 1.129 23 Y CA -0.002 58.107 58.100 0.015 0.000 1.201 23 Y CB -1.503 36.929 38.460 -0.047 0.000 0.999 23 Y HN 0.174 nan 8.280 nan 0.000 0.541 24 S N 1.376 116.843 115.700 -0.389 0.000 3.364 24 S HA 0.216 4.684 4.470 -0.003 0.000 0.398 24 S C 1.200 175.791 174.600 -0.015 0.000 1.011 24 S CA 0.538 58.637 58.200 -0.168 0.000 1.756 24 S CB -1.069 61.954 63.200 -0.296 0.000 1.100 24 S HN 1.370 nan 8.310 nan 0.000 0.613 25 G N 2.050 110.895 108.800 0.075 0.000 2.184 25 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.206 25 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.206 25 G C -0.033 174.905 174.900 0.063 0.000 0.995 25 G CA -0.081 45.048 45.100 0.049 0.000 0.651 25 G HN 0.683 nan 8.290 nan 0.000 0.511 29 K N 1.114 121.136 120.400 -0.629 0.000 2.002 29 K HA -0.117 4.201 4.320 -0.003 0.000 0.209 29 K C 2.185 178.606 176.600 -0.299 0.000 1.048 29 K CA 2.315 58.111 56.287 -0.819 0.000 0.930 29 K CB -0.684 31.528 32.500 -0.479 0.000 0.714 29 K HN 0.749 nan 8.250 nan 0.000 0.438 30 S N 0.274 115.876 115.700 -0.164 0.000 2.370 30 S HA -0.143 4.325 4.470 -0.003 0.000 0.226 30 S C 2.074 176.649 174.600 -0.042 0.000 1.033 30 S CA 1.571 59.728 58.200 -0.071 0.000 1.011 30 S CB -0.815 62.356 63.200 -0.049 0.000 0.852 30 S HN 0.157 nan 8.310 nan 0.000 0.457 31 V N 0.703 120.594 119.914 -0.038 0.000 2.343 31 V HA -0.143 3.975 4.120 -0.003 0.000 0.247 31 V C 2.274 178.393 176.094 0.041 0.000 1.051 31 V CA 2.057 64.363 62.300 0.009 0.000 1.036 31 V CB -1.055 30.789 31.823 0.035 0.000 0.654 31 V HN 0.640 nan 8.190 nan 0.000 0.451 32 Y N 0.157 120.414 120.300 -0.071 0.000 2.293 32 Y HA -0.177 4.371 4.550 -0.003 0.000 0.291 32 Y C 2.332 178.212 175.900 -0.032 0.000 1.137 32 Y CA 1.317 59.405 58.100 -0.020 0.000 1.202 32 Y CB 0.018 38.479 38.460 0.001 0.000 0.990 32 Y HN 0.113 nan 8.280 nan 0.000 0.537 33 I N 0.710 121.307 120.570 0.044 0.000 2.264 33 I HA -0.316 3.852 4.170 -0.003 0.000 0.248 33 I C 1.997 178.059 176.117 -0.091 0.000 1.111 33 I CA 1.647 62.944 61.300 -0.005 0.000 1.382 33 I CB -1.104 36.904 38.000 0.015 0.000 1.060 33 I HN 0.317 nan 8.210 nan 0.000 0.418 34 K N 0.242 120.595 120.400 -0.078 0.000 2.148 34 K HA -0.077 4.241 4.320 -0.003 0.000 0.204 34 K C 2.125 178.656 176.600 -0.116 0.000 1.050 34 K CA 0.865 57.108 56.287 -0.074 0.000 0.942 34 K CB -0.105 32.373 32.500 -0.037 0.000 0.724 34 K HN 0.160 nan 8.250 nan 0.000 0.446 35 V N 1.966 121.765 119.914 -0.192 0.000 2.270 35 V HA -0.195 3.923 4.120 -0.003 0.000 0.245 35 V C 1.699 177.630 176.094 -0.271 0.000 1.043 35 V CA 1.684 63.850 62.300 -0.225 0.000 1.014 35 V CB -0.357 31.278 31.823 -0.314 0.000 0.645 35 V HN 0.309 nan 8.190 nan 0.000 0.447 36 E N 0.130 120.091 120.200 -0.397 0.000 2.516 36 E HA 0.022 4.370 4.350 -0.003 0.000 0.199 36 E C 1.628 178.135 176.600 -0.155 0.000 1.069 36 E CA 0.685 56.921 56.400 -0.274 0.000 0.876 36 E CB -0.059 29.488 29.700 -0.255 0.000 0.843 36 E HN 0.594 nan 8.360 nan 0.000 0.530 37 A N 0.695 123.431 122.820 -0.140 0.000 2.390 37 A HA 0.063 4.381 4.320 -0.003 0.000 0.232 37 A C 0.224 177.745 177.584 -0.105 0.000 1.233 37 A CA -0.083 51.894 52.037 -0.099 0.000 0.907 37 A CB 0.432 19.387 19.000 -0.075 0.000 0.967 37 A HN 0.077 nan 8.150 nan 0.000 0.512 38 D N -0.640 119.686 120.400 -0.122 0.000 2.978 38 D HA -0.149 4.489 4.640 -0.003 0.000 0.205 38 D C 0.572 176.806 176.300 -0.109 0.000 1.093 38 D CA 1.709 55.623 54.000 -0.144 0.000 1.006 38 D CB -1.787 38.892 40.800 -0.202 0.000 1.116 38 D HN 0.685 nan 8.370 nan 0.000 0.419 39 S N -0.203 115.453 115.700 -0.074 0.000 2.912 39 S HA 0.568 5.036 4.470 -0.003 0.000 0.184 39 S C -0.035 174.553 174.600 -0.020 0.000 1.390 39 S CA -0.541 57.635 58.200 -0.040 0.000 1.088 39 S CB 1.117 64.296 63.200 -0.035 0.000 1.284 39 S HN 0.328 nan 8.310 nan 0.000 0.502 40 R N 0.580 121.078 120.500 -0.004 0.000 4.376 40 R HA 0.186 4.524 4.340 -0.003 0.000 0.306 40 R C -3.642 172.680 176.300 0.037 0.000 0.780 40 R CA -0.464 55.645 56.100 0.016 0.000 1.194 40 R CB -1.209 29.092 30.300 0.002 0.000 1.411 40 R HN 0.334 nan 8.270 nan 0.000 0.525 41 P HA 0.135 nan 4.420 nan 0.000 0.264 41 P C -0.167 177.186 177.300 0.089 0.000 1.183 41 P CA -0.196 62.958 63.100 0.089 0.000 0.763 41 P CB 0.488 32.243 31.700 0.092 0.000 0.807 42 I N 1.580 122.216 120.570 0.111 0.000 2.577 42 I HA 0.334 4.502 4.170 -0.003 0.000 0.305 42 I C 0.205 176.395 176.117 0.122 0.000 0.986 42 I CA -0.609 60.773 61.300 0.136 0.000 1.189 42 I CB 1.396 39.511 38.000 0.192 0.000 1.355 42 I HN 0.406 nan 8.210 nan 0.000 0.476 43 S N 4.827 120.587 115.700 0.100 0.000 2.616 43 S HA 0.276 4.744 4.470 -0.003 0.000 0.277 43 S C 1.003 175.659 174.600 0.094 0.000 1.234 43 S CA -0.809 57.437 58.200 0.078 0.000 1.028 43 S CB 1.807 65.030 63.200 0.039 0.000 0.988 43 S HN 0.536 nan 8.310 nan 0.000 0.522 44 V N 1.677 121.653 119.914 0.103 0.000 2.252 44 V HA -0.229 3.890 4.120 -0.003 0.000 0.249 44 V C 2.780 178.890 176.094 0.027 0.000 1.056 44 V CA 2.566 64.949 62.300 0.140 0.000 1.022 44 V CB -1.229 30.663 31.823 0.116 0.000 0.641 44 V HN 1.078 nan 8.190 nan 0.000 0.445 45 E N -0.215 119.962 120.200 -0.037 0.000 2.118 45 E HA -0.256 4.093 4.350 -0.003 0.000 0.195 45 E C 2.186 178.697 176.600 -0.147 0.000 0.992 45 E CA 1.588 57.925 56.400 -0.105 0.000 0.804 45 E CB -0.082 29.567 29.700 -0.085 0.000 0.741 45 E HN 0.724 nan 8.360 nan 0.000 0.458 46 E N 0.125 120.240 120.200 -0.141 0.000 2.051 46 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 46 E C 2.179 178.527 176.600 -0.420 0.000 0.991 46 E CA 0.947 57.141 56.400 -0.343 0.000 0.799 46 E CB -0.144 29.419 29.700 -0.228 0.000 0.748 46 E HN 0.215 nan 8.360 nan 0.000 0.449 47 L N 1.051 122.273 121.223 -0.003 0.000 2.042 47 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 47 L C 2.426 179.442 176.870 0.245 0.000 1.076 47 L CA 1.732 56.745 54.840 0.288 0.000 0.749 47 L CB -0.676 41.674 42.059 0.484 0.000 0.893 47 L HN -0.010 nan 8.230 nan 0.000 0.432 48 S N -1.052 114.657 115.700 0.015 0.000 2.370 48 S HA -0.249 4.219 4.470 -0.003 0.000 0.226 48 S C 2.092 176.645 174.600 -0.079 0.000 1.033 48 S CA 1.710 59.803 58.200 -0.178 0.000 1.011 48 S CB -0.155 62.818 63.200 -0.378 0.000 0.852 48 S HN 0.434 nan 8.310 nan 0.000 0.457 49 K N 0.444 120.754 120.400 -0.151 0.000 2.025 49 K HA 0.087 4.406 4.320 -0.003 0.000 0.207 49 K C 1.638 178.249 176.600 0.019 0.000 1.049 49 K CA 1.412 57.617 56.287 -0.137 0.000 0.933 49 K CB -0.596 31.745 32.500 -0.265 0.000 0.714 49 K HN 0.363 nan 8.250 nan 0.000 0.438 50 F N 0.677 120.686 119.950 0.099 0.000 2.216 50 F HA -0.121 4.403 4.527 -0.004 0.000 0.300 50 F C 2.595 178.468 175.800 0.123 0.000 1.085 50 F CA 0.945 59.019 58.000 0.125 0.000 1.326 50 F CB -1.235 37.877 39.000 0.185 0.000 1.027 50 F HN 0.030 nan 8.300 nan 0.000 0.497 51 S N -0.192 115.698 115.700 0.316 0.000 2.351 51 S HA -0.263 4.205 4.470 -0.003 0.000 0.220 51 S C 2.188 176.887 174.600 0.165 0.000 1.035 51 S CA 1.708 60.059 58.200 0.250 0.000 1.031 51 S CB -0.460 62.908 63.200 0.281 0.000 0.928 51 S HN 0.510 nan 8.310 nan 0.000 0.433 52 E N 0.062 120.326 120.200 0.107 0.000 2.085 52 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 52 E C 2.405 179.045 176.600 0.067 0.000 0.994 52 E CA 0.905 57.342 56.400 0.061 0.000 0.801 52 E CB -0.027 29.682 29.700 0.015 0.000 0.743 52 E HN 0.334 nan 8.360 nan 0.000 0.453 53 R N 0.199 120.748 120.500 0.081 0.000 2.073 53 R HA -0.118 4.220 4.340 -0.003 0.000 0.234 53 R C 2.544 178.879 176.300 0.058 0.000 1.134 53 R CA 0.926 57.040 56.100 0.024 0.000 0.952 53 R CB -0.875 29.453 30.300 0.047 0.000 0.850 53 R HN 0.319 nan 8.270 nan 0.000 0.433 54 L N -0.586 120.744 121.223 0.177 0.000 2.141 54 L HA -0.014 4.324 4.340 -0.003 0.000 0.209 54 L C 1.470 178.502 176.870 0.270 0.000 1.094 54 L CA 1.232 56.254 54.840 0.303 0.000 0.763 54 L CB -0.383 41.816 42.059 0.234 0.000 0.908 54 L HN 0.508 nan 8.230 nan 0.000 0.437 55 G N -0.440 108.462 108.800 0.171 0.000 2.157 55 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.248 55 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.248 55 G C 0.046 175.005 174.900 0.098 0.000 0.979 55 G CA -0.020 45.154 45.100 0.125 0.000 0.650 55 G HN 0.114 nan 8.290 nan 0.000 0.529 56 V N 2.126 122.106 119.914 0.110 0.000 2.384 56 V HA 0.348 4.466 4.120 -0.003 0.000 0.287 56 V C 0.539 176.695 176.094 0.103 0.000 1.020 56 V CA -1.429 60.926 62.300 0.091 0.000 0.850 56 V CB 1.378 33.252 31.823 0.085 0.000 0.987 56 V HN 0.372 nan 8.190 nan 0.000 0.436 57 N N 3.287 122.037 118.700 0.083 0.000 2.138 57 N HA -0.158 4.580 4.740 -0.003 0.000 0.271 57 N C 0.857 176.445 175.510 0.131 0.000 1.272 57 N CA 0.452 53.553 53.050 0.086 0.000 0.819 57 N CB 0.504 39.031 38.487 0.068 0.000 1.052 57 N HN 0.728 nan 8.380 nan 0.000 0.479 58 F N 3.329 123.252 119.950 -0.045 0.000 2.065 58 F HA -0.219 4.306 4.527 -0.004 0.000 0.298 58 F C 1.807 177.698 175.800 0.151 0.000 1.112 58 F CA 1.588 59.584 58.000 -0.005 0.000 1.212 58 F CB -0.412 38.502 39.000 -0.143 0.000 0.975 58 F HN 0.553 nan 8.300 nan 0.000 0.476 59 F N 0.291 120.235 119.950 -0.011 0.000 2.171 59 F HA -0.218 4.308 4.527 -0.003 0.000 0.300 59 F C 2.633 178.368 175.800 -0.107 0.000 1.090 59 F CA 1.081 59.008 58.000 -0.122 0.000 1.293 59 F CB -0.572 38.450 39.000 0.037 0.000 1.013 59 F HN 0.125 nan 8.300 nan 0.000 0.486 60 E N 1.262 121.553 120.200 0.153 0.000 2.077 60 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 60 E C 2.207 178.825 176.600 0.030 0.000 0.989 60 E CA 1.164 57.612 56.400 0.081 0.000 0.800 60 E CB -0.126 29.619 29.700 0.075 0.000 0.746 60 E HN 0.418 nan 8.360 nan 0.000 0.452 61 I N 0.873 121.450 120.570 0.010 0.000 2.208 61 I HA -0.315 3.853 4.170 -0.003 0.000 0.245 61 I C 2.440 178.526 176.117 -0.051 0.000 1.097 61 I CA 0.950 62.245 61.300 -0.008 0.000 1.363 61 I CB -0.259 37.751 38.000 0.016 0.000 1.051 61 I HN 0.227 nan 8.210 nan 0.000 0.413 62 L N 0.276 121.419 121.223 -0.134 0.000 2.017 62 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 62 L C 2.419 179.255 176.870 -0.057 0.000 1.073 62 L CA 1.332 56.093 54.840 -0.131 0.000 0.745 62 L CB -0.757 41.164 42.059 -0.229 0.000 0.894 62 L HN 0.326 nan 8.230 nan 0.000 0.432 63 N N 0.335 119.012 118.700 -0.039 0.000 2.104 63 N HA -0.188 4.550 4.740 -0.003 0.000 0.190 63 N C 1.921 177.427 175.510 -0.006 0.000 1.024 63 N CA 1.362 54.401 53.050 -0.019 0.000 0.853 63 N CB -0.163 38.322 38.487 -0.003 0.000 1.008 63 N HN 0.325 nan 8.380 nan 0.000 0.424 64 R N 0.586 121.085 120.500 -0.001 0.000 2.189 64 R HA 0.037 4.375 4.340 -0.003 0.000 0.223 64 R C 2.065 178.367 176.300 0.003 0.000 1.092 64 R CA 0.879 56.981 56.100 0.004 0.000 0.989 64 R CB -0.086 30.218 30.300 0.007 0.000 0.876 64 R HN 0.184 nan 8.270 nan 0.000 0.457 65 A N 0.561 123.382 122.820 0.001 0.000 2.014 65 A HA 0.220 4.538 4.320 -0.003 0.000 0.218 65 A C 1.010 178.611 177.584 0.028 0.000 1.163 65 A CA 1.275 53.319 52.037 0.012 0.000 0.652 65 A CB 0.047 19.056 19.000 0.015 0.000 0.808 65 A HN 0.445 nan 8.150 nan 0.000 0.449 72 V N 3.621 123.532 119.914 -0.006 0.000 2.357 72 V HA -0.052 4.066 4.120 -0.003 0.000 0.257 72 V C 0.154 176.227 176.094 -0.036 0.000 1.082 72 V CA 3.141 65.429 62.300 -0.019 0.000 1.078 72 V CB -1.124 30.685 31.823 -0.023 0.000 0.663 72 V HN 0.934 nan 8.190 nan 0.000 0.455 73 N N -3.420 115.263 118.700 -0.030 0.000 3.836 73 N HA 0.105 4.843 4.740 -0.003 0.000 0.229 73 N C -0.028 175.474 175.510 -0.013 0.000 1.375 73 N CA -0.010 53.021 53.050 -0.032 0.000 0.838 73 N CB 0.448 38.909 38.487 -0.043 0.000 1.447 73 N HN -0.150 nan 8.380 nan 0.000 0.458 74 E N -0.462 119.741 120.200 0.004 0.000 2.209 74 E HA -0.102 4.246 4.350 -0.003 0.000 0.196 74 E C 0.861 177.485 176.600 0.039 0.000 0.993 74 E CA 2.399 58.824 56.400 0.042 0.000 0.819 74 E CB -0.319 29.426 29.700 0.076 0.000 0.745 74 E HN 0.631 nan 8.360 nan 0.000 0.477 75 T N -1.068 113.466 114.554 -0.034 0.000 2.639 75 T HA -0.077 4.271 4.350 -0.003 0.000 0.261 75 T C 1.809 176.445 174.700 -0.108 0.000 1.053 75 T CA 1.337 63.330 62.100 -0.178 0.000 1.158 75 T CB -0.951 67.762 68.868 -0.257 0.000 0.863 75 T HN 0.405 nan 8.240 nan 0.000 0.413 76 G N 1.730 110.488 108.800 -0.071 0.000 2.532 76 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.222 76 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.222 76 G C 1.478 176.373 174.900 -0.010 0.000 1.102 76 G CA 0.878 45.954 45.100 -0.040 0.000 0.742 76 G HN 0.485 nan 8.290 nan 0.000 0.577 77 K N -0.121 120.283 120.400 0.006 0.000 2.365 77 K HA 0.030 4.348 4.320 -0.003 0.000 0.199 77 K C 2.115 178.749 176.600 0.057 0.000 1.045 77 K CA 0.807 57.113 56.287 0.032 0.000 0.962 77 K CB 0.121 32.645 32.500 0.040 0.000 0.759 77 K HN 0.215 nan 8.250 nan 0.000 0.469 78 E N 0.677 120.915 120.200 0.062 0.000 2.132 78 E HA -0.039 4.309 4.350 -0.003 0.000 0.193 78 E C 1.690 178.354 176.600 0.107 0.000 0.951 78 E CA 0.599 57.071 56.400 0.121 0.000 0.843 78 E CB 0.142 29.942 29.700 0.167 0.000 0.807 78 E HN 0.135 nan 8.360 nan 0.000 0.467 79 K N 0.874 121.298 120.400 0.041 0.000 2.209 79 K HA -0.021 4.298 4.320 -0.003 0.000 0.204 79 K C 1.780 178.386 176.600 0.010 0.000 1.048 79 K CA 0.664 56.964 56.287 0.022 0.000 0.940 79 K CB 0.086 32.573 32.500 -0.021 0.000 0.729 79 K HN 0.043 nan 8.250 nan 0.000 0.451 80 L N 0.820 122.051 121.223 0.013 0.000 2.607 80 L HA 0.038 4.376 4.340 -0.003 0.000 0.228 80 L C 1.627 178.508 176.870 0.019 0.000 1.123 80 L CA -0.251 54.593 54.840 0.005 0.000 0.890 80 L CB 0.169 42.230 42.059 0.003 0.000 1.103 80 L HN 0.161 nan 8.230 nan 0.000 0.468 81 L N -0.624 120.625 121.223 0.043 0.000 2.416 81 L HA 0.066 4.404 4.340 -0.003 0.000 0.216 81 L C 1.992 178.883 176.870 0.036 0.000 1.098 81 L CA 1.150 56.026 54.840 0.060 0.000 0.840 81 L CB -0.055 42.069 42.059 0.109 0.000 0.981 81 L HN 0.047 nan 8.230 nan 0.000 0.462 82 I N 0.164 120.734 120.570 -0.001 0.000 2.127 82 I HA -0.276 3.892 4.170 -0.003 0.000 0.241 82 I C 2.612 178.701 176.117 -0.047 0.000 1.075 82 I CA 1.976 63.218 61.300 -0.098 0.000 1.334 82 I CB -0.484 37.440 38.000 -0.127 0.000 1.040 82 I HN 0.528 nan 8.210 nan 0.000 0.405 83 S N -0.543 115.133 115.700 -0.040 0.000 2.465 83 S HA -0.230 4.238 4.470 -0.003 0.000 0.241 83 S C 2.015 176.645 174.600 0.050 0.000 1.000 83 S CA 1.273 59.461 58.200 -0.020 0.000 0.964 83 S CB -0.468 62.705 63.200 -0.045 0.000 0.763 83 S HN 0.370 nan 8.310 nan 0.000 0.512 84 K N 1.278 121.705 120.400 0.044 0.000 2.243 84 K HA 0.372 4.690 4.320 -0.003 0.000 0.201 84 K C 1.683 178.330 176.600 0.078 0.000 1.051 84 K CA 0.782 57.103 56.287 0.057 0.000 0.970 84 K CB -0.344 32.185 32.500 0.049 0.000 0.755 84 K HN 0.531 nan 8.250 nan 0.000 0.465 85 I N -0.635 119.984 120.570 0.081 0.000 2.400 85 I HA -0.133 4.035 4.170 -0.003 0.000 0.248 85 I C 1.725 177.932 176.117 0.150 0.000 1.109 85 I CA 0.411 61.772 61.300 0.101 0.000 1.425 85 I CB -0.256 37.783 38.000 0.065 0.000 1.094 85 I HN 0.004 nan 8.210 nan 0.000 0.425 86 F N 2.490 122.448 119.950 0.014 0.000 2.027 86 F HA -0.355 4.171 4.527 -0.003 0.000 0.297 86 F C 2.864 178.750 175.800 0.143 0.000 1.129 86 F CA 2.482 60.538 58.000 0.093 0.000 1.195 86 F CB -0.727 38.262 39.000 -0.019 0.000 0.960 86 F HN 0.145 nan 8.300 nan 0.000 0.485 87 T N -2.531 112.152 114.554 0.215 0.000 3.163 87 T HA -0.063 4.285 4.350 -0.003 0.000 0.260 87 T C 0.598 175.301 174.700 0.005 0.000 1.156 87 T CA 0.922 63.077 62.100 0.091 0.000 1.072 87 T CB -0.637 68.296 68.868 0.109 0.000 0.937 87 T HN 0.290 nan 8.240 nan 0.000 0.528 88 N N 1.117 119.815 118.700 -0.004 0.000 2.700 88 N HA 0.290 5.028 4.740 -0.003 0.000 0.242 88 N C -2.269 173.219 175.510 -0.036 0.000 1.541 88 N CA -1.539 51.492 53.050 -0.032 0.000 0.764 88 N CB 1.319 39.811 38.487 0.009 0.000 1.319 88 N HN -0.051 nan 8.380 nan 0.000 0.518 89 P HA -0.102 nan 4.420 nan 0.000 0.226 89 P C 0.050 177.345 177.300 -0.008 0.000 1.146 89 P CA 0.865 63.887 63.100 -0.129 0.000 0.773 89 P CB 0.375 31.772 31.700 -0.505 0.000 0.772 90 D N -0.017 120.367 120.400 -0.028 0.000 2.389 90 D HA -0.050 4.588 4.640 -0.003 0.000 0.221 90 D C 1.162 177.507 176.300 0.075 0.000 0.974 90 D CA 0.859 54.868 54.000 0.015 0.000 0.923 90 D CB 0.074 40.870 40.800 -0.006 0.000 0.892 90 D HN 0.363 nan 8.370 nan 0.000 0.518 91 L N 0.171 121.460 121.223 0.110 0.000 3.209 91 L HA 0.185 4.524 4.340 -0.003 0.000 0.279 91 L C 0.864 177.875 176.870 0.235 0.000 1.301 91 L CA -0.450 54.475 54.840 0.141 0.000 1.004 91 L CB 0.187 42.311 42.059 0.108 0.000 1.402 91 L HN -0.163 nan 8.230 nan 0.000 0.577 92 F N 0.911 120.929 119.950 0.114 0.000 2.123 92 F HA 0.000 4.525 4.527 -0.003 0.000 0.289 92 F C 1.950 177.936 175.800 0.311 0.000 1.099 92 F CA 1.383 59.500 58.000 0.195 0.000 1.234 92 F CB 0.286 39.352 39.000 0.111 0.000 1.034 92 F HN 0.131 nan 8.300 nan 0.000 0.479 93 D N 0.340 120.761 120.400 0.035 0.000 2.224 93 D HA -0.099 4.539 4.640 -0.003 0.000 0.205 93 D C 1.750 178.062 176.300 0.021 0.000 0.965 93 D CA 0.846 54.828 54.000 -0.030 0.000 0.852 93 D CB -0.103 40.770 40.800 0.121 0.000 0.947 93 D HN 0.310 nan 8.370 nan 0.000 0.494 94 K N 0.489 120.928 120.400 0.066 0.000 2.504 94 K HA -0.012 4.306 4.320 -0.003 0.000 0.195 94 K C 1.004 177.636 176.600 0.053 0.000 1.036 94 K CA 0.580 56.900 56.287 0.053 0.000 0.984 94 K CB 0.200 32.740 32.500 0.068 0.000 0.788 94 K HN 0.042 nan 8.250 nan 0.000 0.488 95 N N -1.557 117.193 118.700 0.083 0.000 2.419 95 N HA 0.067 4.805 4.740 -0.003 0.000 0.216 95 N C 0.771 176.275 175.510 -0.009 0.000 1.118 95 N CA -0.117 53.007 53.050 0.123 0.000 0.850 95 N CB -0.027 38.654 38.487 0.323 0.000 1.292 95 N HN -0.001 nan 8.380 nan 0.000 0.467 96 F N 2.069 121.856 119.950 -0.272 0.000 2.206 96 F HA 0.019 4.544 4.527 -0.003 0.000 0.298 96 F C 1.988 177.596 175.800 -0.320 0.000 1.090 96 F CA 1.356 59.042 58.000 -0.524 0.000 1.323 96 F CB -0.110 38.404 39.000 -0.811 0.000 1.028 96 F HN -0.116 nan 8.300 nan 0.000 0.492 97 Q N 0.374 119.971 119.800 -0.338 0.000 2.135 97 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 97 Q C 2.413 178.213 176.000 -0.334 0.000 0.981 97 Q CA 2.041 57.636 55.803 -0.345 0.000 0.856 97 Q CB -0.437 28.209 28.738 -0.153 0.000 0.902 97 Q HN 0.476 nan 8.270 nan 0.000 0.425 98 R N -0.413 119.932 120.500 -0.257 0.000 2.093 98 R HA -0.036 4.302 4.340 -0.003 0.000 0.224 98 R C 1.613 177.756 176.300 -0.261 0.000 1.101 98 R CA 0.775 56.749 56.100 -0.210 0.000 0.979 98 R CB 0.048 30.274 30.300 -0.122 0.000 0.877 98 R HN 0.198 nan 8.270 nan 0.000 0.441 99 I N 1.598 121.974 120.570 -0.324 0.000 2.233 99 I HA -0.174 3.994 4.170 -0.003 0.000 0.243 99 I C 2.423 178.342 176.117 -0.330 0.000 1.093 99 I CA 0.972 62.101 61.300 -0.286 0.000 1.380 99 I CB -1.269 36.515 38.000 -0.361 0.000 1.067 99 I HN 0.294 nan 8.210 nan 0.000 0.413 100 E N 1.263 121.127 120.200 -0.559 0.000 2.164 100 E HA -0.238 4.110 4.350 -0.003 0.000 0.206 100 E C -0.403 175.964 176.600 -0.388 0.000 1.032 100 E CA 2.251 58.300 56.400 -0.585 0.000 0.832 100 E CB -1.191 27.982 29.700 -0.879 0.000 0.742 100 E HN 0.291 nan 8.360 nan 0.000 0.460 101 P HA -0.061 nan 4.420 nan 0.000 0.212 101 P C 0.623 177.787 177.300 -0.226 0.000 1.179 101 P CA 1.404 64.359 63.100 -0.240 0.000 0.898 101 P CB -0.028 31.545 31.700 -0.212 0.000 0.775 102 K N 0.182 120.430 120.400 -0.253 0.000 2.668 102 K HA -0.022 4.296 4.320 -0.003 0.000 0.204 102 K C 1.569 178.042 176.600 -0.211 0.000 1.016 102 K CA 0.196 56.309 56.287 -0.291 0.000 1.131 102 K CB -0.817 31.393 32.500 -0.483 0.000 0.891 102 K HN 0.193 nan 8.250 nan 0.000 0.499 103 R N -0.143 120.258 120.500 -0.165 0.000 2.285 103 R HA -0.035 4.303 4.340 -0.003 0.000 0.213 103 R C 0.740 177.075 176.300 0.058 0.000 1.068 103 R CA 1.132 57.196 56.100 -0.060 0.000 1.004 103 R CB -0.132 29.902 30.300 -0.443 0.000 0.873 103 R HN 0.189 nan 8.270 nan 0.000 0.467 104 L N 0.235 121.441 121.223 -0.030 0.000 2.906 104 L HA 0.248 4.586 4.340 -0.003 0.000 0.255 104 L C 1.050 177.918 176.870 -0.004 0.000 1.166 104 L CA -0.180 54.642 54.840 -0.029 0.000 0.977 104 L CB 0.647 42.697 42.059 -0.015 0.000 1.313 104 L HN 0.079 nan 8.230 nan 0.000 0.549 105 T N 0.293 114.846 114.554 -0.002 0.000 2.652 105 T HA -0.105 4.243 4.350 -0.003 0.000 0.267 105 T C 0.975 175.719 174.700 0.073 0.000 1.039 105 T CA 1.740 63.841 62.100 0.001 0.000 1.153 105 T CB -0.052 68.765 68.868 -0.085 0.000 0.863 105 T HN 0.528 nan 8.240 nan 0.000 0.428 106 S N -0.998 114.809 115.700 0.179 0.000 2.618 106 S HA 0.546 5.015 4.470 -0.003 0.000 0.277 106 S C 0.702 175.408 174.600 0.176 0.000 1.138 106 S CA -0.938 57.352 58.200 0.150 0.000 0.844 106 S CB 1.258 64.566 63.200 0.179 0.000 1.127 106 S HN 0.115 nan 8.310 nan 0.000 0.474 107 L N 0.773 122.067 121.223 0.118 0.000 2.079 107 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 107 L C 2.768 179.773 176.870 0.226 0.000 1.081 107 L CA 1.176 56.135 54.840 0.198 0.000 0.752 107 L CB -0.556 41.597 42.059 0.158 0.000 0.896 107 L HN 0.694 nan 8.230 nan 0.000 0.433 108 Q N -0.675 119.190 119.800 0.109 0.000 2.084 108 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 108 Q C 2.182 178.184 176.000 0.002 0.000 0.978 108 Q CA 1.814 57.621 55.803 0.006 0.000 0.844 108 Q CB -0.344 28.315 28.738 -0.132 0.000 0.898 108 Q HN 0.512 nan 8.270 nan 0.000 0.426 109 Y N -0.726 119.658 120.300 0.141 0.000 2.314 109 Y HA -0.165 4.384 4.550 -0.003 0.000 0.293 109 Y C 1.986 178.042 175.900 0.260 0.000 1.129 109 Y CA 0.657 58.849 58.100 0.154 0.000 1.201 109 Y CB -0.374 38.144 38.460 0.098 0.000 0.999 109 Y HN 0.089 nan 8.280 nan 0.000 0.541 110 F N -0.147 119.966 119.950 0.271 0.000 2.102 110 F HA -0.197 4.328 4.527 -0.003 0.000 0.298 110 F C 2.676 178.668 175.800 0.320 0.000 1.105 110 F CA 1.559 59.743 58.000 0.307 0.000 1.239 110 F CB -0.999 38.138 39.000 0.227 0.000 0.991 110 F HN -0.033 nan 8.300 nan 0.000 0.474 111 S N 0.441 116.226 115.700 0.142 0.000 2.370 111 S HA -0.200 4.268 4.470 -0.003 0.000 0.226 111 S C 2.214 176.824 174.600 0.017 0.000 1.033 111 S CA 1.827 60.020 58.200 -0.012 0.000 1.011 111 S CB -0.649 62.584 63.200 0.055 0.000 0.852 111 S HN 0.454 nan 8.310 nan 0.000 0.457 112 I N 0.210 120.857 120.570 0.128 0.000 2.394 112 I HA -0.108 4.060 4.170 -0.003 0.000 0.251 112 I C 2.289 178.609 176.117 0.338 0.000 1.136 112 I CA 1.370 62.799 61.300 0.215 0.000 1.425 112 I CB -0.515 37.627 38.000 0.238 0.000 1.079 112 I HN 0.435 nan 8.210 nan 0.000 0.425 113 Y N 2.156 122.551 120.300 0.158 0.000 2.089 113 Y HA -0.218 4.330 4.550 -0.003 0.000 0.282 113 Y C 2.253 178.213 175.900 0.099 0.000 1.139 113 Y CA 1.534 59.726 58.100 0.152 0.000 1.123 113 Y CB -0.699 37.874 38.460 0.189 0.000 0.980 113 Y HN -0.020 nan 8.280 nan 0.000 0.493 114 L N 0.294 121.239 121.223 -0.463 0.000 2.263 114 L HA -0.199 4.139 4.340 -0.003 0.000 0.216 114 L C 2.638 179.303 176.870 -0.342 0.000 1.111 114 L CA 1.138 55.607 54.840 -0.620 0.000 0.773 114 L CB -1.241 40.492 42.059 -0.543 0.000 0.906 114 L HN 0.506 nan 8.230 nan 0.000 0.439 115 G N -0.830 107.900 108.800 -0.117 0.000 2.421 115 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.216 115 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.216 115 G C 1.255 176.150 174.900 -0.008 0.000 1.171 115 G CA 0.500 45.569 45.100 -0.050 0.000 0.775 115 G HN 0.232 nan 8.290 nan 0.000 0.543 116 Y N 0.845 121.123 120.300 -0.036 0.000 2.181 116 Y HA -0.070 4.478 4.550 -0.003 0.000 0.288 116 Y C 2.885 178.729 175.900 -0.093 0.000 1.146 116 Y CA 0.322 58.482 58.100 0.100 0.000 1.164 116 Y CB -0.266 38.334 38.460 0.234 0.000 0.982 116 Y HN 0.060 nan 8.280 nan 0.000 0.515 117 I N -0.850 119.590 120.570 -0.216 0.000 2.145 117 I HA -0.388 3.780 4.170 -0.003 0.000 0.244 117 I C 2.627 178.481 176.117 -0.438 0.000 1.075 117 I CA 1.903 62.874 61.300 -0.548 0.000 1.332 117 I CB -1.582 35.807 38.000 -1.018 0.000 1.033 117 I HN 0.227 nan 8.210 nan 0.000 0.410 118 S N 1.014 116.537 115.700 -0.294 0.000 2.351 118 S HA -0.185 4.283 4.470 -0.003 0.000 0.220 118 S C 2.140 176.707 174.600 -0.055 0.000 1.035 118 S CA 1.540 59.650 58.200 -0.151 0.000 1.031 118 S CB -0.326 62.788 63.200 -0.142 0.000 0.928 118 S HN 0.355 nan 8.310 nan 0.000 0.433 119 I N 1.814 122.369 120.570 -0.024 0.000 2.145 119 I HA -0.285 3.883 4.170 -0.003 0.000 0.244 119 I C 2.833 178.837 176.117 -0.189 0.000 1.075 119 I CA 1.457 62.753 61.300 -0.007 0.000 1.332 119 I CB -0.790 37.239 38.000 0.048 0.000 1.033 119 I HN 0.432 nan 8.210 nan 0.000 0.410 120 A N -0.108 122.528 122.820 -0.307 0.000 1.858 120 A HA -0.261 4.058 4.320 -0.003 0.000 0.216 120 A C 2.180 179.714 177.584 -0.082 0.000 1.190 120 A CA 1.773 53.606 52.037 -0.341 0.000 0.617 120 A CB -1.261 17.558 19.000 -0.301 0.000 0.827 120 A HN 0.479 nan 8.150 nan 0.000 0.443 121 H N -2.601 116.375 119.070 -0.157 0.000 2.352 121 H HA -0.211 4.343 4.556 -0.003 0.000 0.299 121 H C 2.234 177.499 175.328 -0.106 0.000 1.097 121 H CA 1.572 57.558 56.048 -0.105 0.000 1.311 121 H CB -0.046 29.660 29.762 -0.092 0.000 1.377 121 H HN 0.794 nan 8.280 nan 0.000 0.504 122 H N 0.069 119.071 119.070 -0.114 0.000 2.293 122 H HA -0.177 4.377 4.556 -0.003 0.000 0.300 122 H C 0.835 175.962 175.328 -0.335 0.000 1.082 122 H CA 1.719 57.599 56.048 -0.281 0.000 1.308 122 H CB -0.256 29.236 29.762 -0.451 0.000 1.375 122 H HN 0.280 nan 8.280 nan 0.000 0.495 123 Y N 1.361 121.526 120.300 -0.225 0.000 2.496 123 Y HA 0.066 4.614 4.550 -0.003 0.000 0.313 123 Y C 0.518 176.287 175.900 -0.218 0.000 1.184 123 Y CA 0.217 58.135 58.100 -0.304 0.000 1.275 123 Y CB -1.516 36.759 38.460 -0.308 0.000 1.103 123 Y HN 0.514 nan 8.280 nan 0.000 0.513 124 N N -1.657 117.004 118.700 -0.065 0.000 2.666 124 N HA -0.305 4.433 4.740 -0.003 0.000 0.248 124 N C -0.409 175.095 175.510 -0.009 0.000 1.118 124 N CA 0.847 53.875 53.050 -0.036 0.000 0.722 124 N CB -2.216 36.240 38.487 -0.053 0.000 1.050 124 N HN 0.462 nan 8.380 nan 0.000 0.550 125 I N -0.220 120.332 120.570 -0.031 0.000 2.882 125 I HA 0.028 4.196 4.170 -0.003 0.000 0.286 125 I C 0.978 177.115 176.117 0.034 0.000 1.139 125 I CA -0.137 61.142 61.300 -0.035 0.000 1.379 125 I CB 0.379 38.274 38.000 -0.175 0.000 1.410 125 I HN 0.146 nan 8.210 nan 0.000 0.594 126 E N 4.090 124.338 120.200 0.081 0.000 2.313 126 E HA 0.255 4.603 4.350 -0.003 0.000 0.276 126 E C -0.413 176.288 176.600 0.169 0.000 1.031 126 E CA -0.116 56.359 56.400 0.125 0.000 0.857 126 E CB 1.540 31.313 29.700 0.122 0.000 1.040 126 E HN 0.406 nan 8.360 nan 0.000 0.408 127 V N 0.236 120.265 119.914 0.191 0.000 3.535 127 V HA 0.168 4.286 4.120 -0.003 0.000 0.439 127 V C -2.338 173.935 176.094 0.299 0.000 1.462 127 V CA -1.152 61.297 62.300 0.248 0.000 1.966 127 V CB 0.981 32.892 31.823 0.147 0.000 1.026 127 V HN 0.319 nan 8.190 nan 0.000 0.579 128 P HA -0.201 nan 4.420 nan 0.000 0.217 128 P C 2.108 179.545 177.300 0.228 0.000 1.151 128 P CA 2.865 66.090 63.100 0.209 0.000 0.849 128 P CB 0.040 31.835 31.700 0.157 0.000 0.787 129 T N -2.645 112.069 114.554 0.267 0.000 2.624 129 T HA -0.312 4.036 4.350 -0.003 0.000 0.268 129 T C 1.595 176.483 174.700 0.315 0.000 1.041 129 T CA 1.377 63.636 62.100 0.264 0.000 1.159 129 T CB -1.574 67.476 68.868 0.304 0.000 0.863 129 T HN -0.024 nan 8.240 nan 0.000 0.434 130 F N 3.028 123.141 119.950 0.273 0.000 2.008 130 F HA -0.218 4.307 4.527 -0.003 0.000 0.297 130 F C 2.328 178.253 175.800 0.208 0.000 1.156 130 F CA 1.915 60.084 58.000 0.282 0.000 1.191 130 F CB -1.292 37.834 39.000 0.211 0.000 0.955 130 F HN 0.261 nan 8.300 nan 0.000 0.497 131 N N -0.509 118.138 118.700 -0.088 0.000 2.182 131 N HA -0.275 4.463 4.740 -0.003 0.000 0.192 131 N C 1.743 177.167 175.510 -0.142 0.000 1.007 131 N CA 1.601 54.525 53.050 -0.210 0.000 0.873 131 N CB -0.091 38.419 38.487 0.037 0.000 0.998 131 N HN 0.432 nan 8.380 nan 0.000 0.436 132 K N -0.641 119.738 120.400 -0.034 0.000 2.044 132 K HA -0.040 4.278 4.320 -0.003 0.000 0.204 132 K C 2.376 178.968 176.600 -0.013 0.000 1.045 132 K CA 1.514 57.796 56.287 -0.008 0.000 0.951 132 K CB -0.198 32.321 32.500 0.033 0.000 0.738 132 K HN 0.317 nan 8.250 nan 0.000 0.443 133 T N 1.053 115.619 114.554 0.020 0.000 2.639 133 T HA -0.191 4.157 4.350 -0.003 0.000 0.261 133 T C 1.940 176.661 174.700 0.035 0.000 1.053 133 T CA 1.109 63.237 62.100 0.046 0.000 1.158 133 T CB -0.637 68.294 68.868 0.105 0.000 0.863 133 T HN 0.101 nan 8.240 nan 0.000 0.413 134 I N 2.813 123.396 120.570 0.022 0.000 2.500 134 I HA -0.392 3.776 4.170 -0.003 0.000 0.236 134 I C 2.224 178.377 176.117 0.060 0.000 0.933 134 I CA 2.699 64.015 61.300 0.027 0.000 1.250 134 I CB -1.290 36.427 38.000 -0.472 0.000 0.957 134 I HN 0.549 nan 8.210 nan 0.000 0.405 135 T N -0.056 114.494 114.554 -0.007 0.000 2.746 135 T HA -0.178 4.170 4.350 -0.003 0.000 0.267 135 T C 1.947 176.680 174.700 0.054 0.000 1.039 135 T CA 2.054 64.169 62.100 0.026 0.000 1.142 135 T CB -0.815 68.054 68.868 0.001 0.000 0.866 135 T HN 0.729 nan 8.240 nan 0.000 0.444 136 S N 2.028 117.755 115.700 0.046 0.000 2.406 136 S HA -0.124 4.344 4.470 -0.003 0.000 0.228 136 S C 1.488 176.138 174.600 0.084 0.000 1.020 136 S CA 1.186 59.415 58.200 0.049 0.000 0.965 136 S CB -0.523 62.690 63.200 0.021 0.000 0.798 136 S HN 0.431 nan 8.310 nan 0.000 0.488 137 D N 2.310 122.764 120.400 0.090 0.000 2.097 137 D HA -0.015 4.623 4.640 -0.003 0.000 0.195 137 D C 1.883 178.199 176.300 0.026 0.000 0.989 137 D CA 1.264 55.300 54.000 0.060 0.000 0.827 137 D CB -0.453 40.372 40.800 0.042 0.000 0.966 137 D HN 0.354 nan 8.370 nan 0.000 0.456 138 L N 0.202 121.502 121.223 0.127 0.000 2.191 138 L HA -0.121 4.218 4.340 -0.003 0.000 0.212 138 L C 2.235 179.226 176.870 0.202 0.000 1.103 138 L CA 1.017 55.992 54.840 0.225 0.000 0.769 138 L CB -0.269 41.935 42.059 0.242 0.000 0.908 138 L HN 0.022 nan 8.230 nan 0.000 0.438 139 K N -1.014 119.469 120.400 0.138 0.000 2.076 139 K HA -0.152 4.167 4.320 -0.003 0.000 0.204 139 K C 2.069 178.742 176.600 0.122 0.000 1.051 139 K CA 0.795 57.157 56.287 0.125 0.000 0.949 139 K CB -0.170 32.384 32.500 0.091 0.000 0.726 139 K HN 0.405 nan 8.250 nan 0.000 0.443 140 H N 0.975 120.032 119.070 -0.020 0.000 2.265 140 H HA -0.148 4.406 4.556 -0.003 0.000 0.295 140 H C 1.998 177.252 175.328 -0.123 0.000 1.084 140 H CA 1.636 57.641 56.048 -0.071 0.000 1.261 140 H CB 0.035 29.736 29.762 -0.102 0.000 1.360 140 H HN 0.061 nan 8.280 nan 0.000 0.487 141 L N -0.494 120.489 121.223 -0.401 0.000 2.156 141 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 141 L C 1.064 177.546 176.870 -0.646 0.000 1.095 141 L CA 0.855 55.271 54.840 -0.707 0.000 0.770 141 L CB 0.028 41.524 42.059 -0.939 0.000 0.914 141 L HN 0.360 nan 8.230 nan 0.000 0.439 142 Y N -2.373 117.951 120.300 0.040 0.000 2.707 142 Y HA 0.132 4.680 4.550 -0.003 0.000 0.249 142 Y C 1.281 177.259 175.900 0.129 0.000 1.166 142 Y CA -0.630 57.552 58.100 0.138 0.000 1.184 142 Y CB -0.035 38.536 38.460 0.186 0.000 1.240 142 Y HN -0.030 nan 8.280 nan 0.000 0.547 143 D N 1.023 121.527 120.400 0.174 0.000 2.149 143 D HA -0.043 4.595 4.640 -0.003 0.000 0.201 143 D C 0.642 177.013 176.300 0.119 0.000 0.972 143 D CA 1.388 55.471 54.000 0.138 0.000 0.835 143 D CB 0.245 41.102 40.800 0.096 0.000 0.966 143 D HN 0.235 nan 8.370 nan 0.000 0.476 144 K N 0.587 121.041 120.400 0.091 0.000 3.167 144 K HA 0.235 4.553 4.320 -0.003 0.000 0.208 144 K C -0.354 176.264 176.600 0.031 0.000 1.159 144 K CA -0.427 55.895 56.287 0.059 0.000 1.018 144 K CB 1.366 33.887 32.500 0.035 0.000 0.927 144 K HN -0.204 nan 8.250 nan 0.000 0.476 145 R N 0.822 121.360 120.500 0.063 0.000 2.346 145 R HA 0.191 4.529 4.340 -0.003 0.000 0.311 145 R C 0.995 177.169 176.300 -0.210 0.000 0.983 145 R CA -0.147 55.898 56.100 -0.092 0.000 0.880 145 R CB 1.470 31.782 30.300 0.019 0.000 1.100 145 R HN 0.289 nan 8.270 nan 0.000 0.453 146 T N -3.254 111.084 114.554 -0.360 0.000 2.975 146 T HA 0.076 4.424 4.350 -0.003 0.000 0.261 146 T C 0.451 174.913 174.700 -0.397 0.000 0.984 146 T CA -0.012 61.936 62.100 -0.254 0.000 0.911 146 T CB 0.385 69.189 68.868 -0.106 0.000 1.127 146 T HN 0.567 nan 8.240 nan 0.000 0.514 147 T N 0.457 114.582 114.554 -0.716 0.000 2.991 147 T HA 0.719 5.067 4.350 -0.003 0.000 0.303 147 T C -1.184 172.921 174.700 -0.991 0.000 1.015 147 T CA -0.813 60.913 62.100 -0.623 0.000 1.007 147 T CB 1.118 69.748 68.868 -0.396 0.000 1.034 147 T HN 0.097 nan 8.240 nan 0.000 0.446 148 F N 1.717 121.459 119.950 -0.346 0.000 2.541 148 F HA 0.862 5.387 4.527 -0.004 0.000 0.331 148 F C -0.257 175.235 175.800 -0.514 0.000 1.057 148 F CA -1.564 56.244 58.000 -0.319 0.000 0.975 148 F CB 1.062 40.060 39.000 -0.003 0.000 1.246 148 F HN 0.515 nan 8.300 nan 0.000 0.484 149 F N -0.968 119.192 119.950 0.349 0.000 2.639 149 F HA 0.580 5.105 4.527 -0.003 0.000 0.339 149 F C 1.412 177.399 175.800 0.311 0.000 1.071 149 F CA -1.029 57.154 58.000 0.305 0.000 0.994 149 F CB 0.400 39.503 39.000 0.172 0.000 1.341 149 F HN 0.553 nan 8.300 nan 0.000 0.498 150 G N 0.328 109.454 108.800 0.543 0.000 2.505 150 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.220 150 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.220 150 G C 1.527 176.574 174.900 0.244 0.000 1.145 150 G CA 1.449 46.736 45.100 0.312 0.000 0.761 150 G HN 0.583 nan 8.290 nan 0.000 0.571 151 I N 1.227 121.962 120.570 0.275 0.000 2.335 151 I HA -0.118 4.050 4.170 -0.003 0.000 0.251 151 I C 1.894 178.177 176.117 0.276 0.000 1.129 151 I CA 1.406 62.839 61.300 0.222 0.000 1.402 151 I CB -0.248 37.860 38.000 0.180 0.000 1.069 151 I HN 0.078 nan 8.210 nan 0.000 0.424 152 D N -0.162 120.462 120.400 0.374 0.000 2.117 152 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 152 D C 2.358 178.799 176.300 0.235 0.000 0.982 152 D CA 1.603 55.854 54.000 0.419 0.000 0.828 152 D CB -0.510 40.639 40.800 0.582 0.000 0.967 152 D HN 0.401 nan 8.370 nan 0.000 0.464 153 C N 1.010 120.413 119.300 0.172 0.000 2.422 153 C HA -0.081 4.377 4.460 -0.003 0.000 0.279 153 C C 2.595 177.633 174.990 0.080 0.000 1.305 153 C CA 0.310 59.382 59.018 0.089 0.000 1.757 153 C CB -0.706 27.062 27.740 0.047 0.000 1.962 153 C HN 0.416 nan 8.230 nan 0.000 0.499 154 E N 0.653 120.913 120.200 0.100 0.000 2.106 154 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 154 E C 1.933 178.570 176.600 0.061 0.000 0.984 154 E CA 1.000 57.441 56.400 0.069 0.000 0.806 154 E CB -0.076 29.668 29.700 0.075 0.000 0.750 154 E HN 0.630 nan 8.360 nan 0.000 0.458 155 I N 0.501 121.144 120.570 0.121 0.000 2.286 155 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 155 I C 2.313 178.475 176.117 0.074 0.000 1.115 155 I CA 0.550 61.926 61.300 0.127 0.000 1.392 155 I CB -0.122 38.088 38.000 0.350 0.000 1.065 155 I HN 0.053 nan 8.210 nan 0.000 0.418 156 V N 0.134 120.081 119.914 0.055 0.000 2.343 156 V HA -0.263 3.855 4.120 -0.003 0.000 0.247 156 V C 2.528 178.619 176.094 -0.005 0.000 1.051 156 V CA 2.116 64.420 62.300 0.007 0.000 1.036 156 V CB -0.589 31.225 31.823 -0.015 0.000 0.654 156 V HN 0.372 nan 8.190 nan 0.000 0.451 157 S N 0.323 116.016 115.700 -0.011 0.000 2.383 157 S HA -0.221 4.247 4.470 -0.003 0.000 0.229 157 S C 1.748 176.320 174.600 -0.047 0.000 1.030 157 S CA 1.965 60.142 58.200 -0.038 0.000 1.002 157 S CB -0.588 62.589 63.200 -0.040 0.000 0.829 157 S HN 0.742 nan 8.310 nan 0.000 0.467 158 N N 1.084 119.755 118.700 -0.049 0.000 2.142 158 N HA 0.020 4.758 4.740 -0.003 0.000 0.186 158 N C 1.666 177.132 175.510 -0.073 0.000 1.023 158 N CA 0.938 53.936 53.050 -0.087 0.000 0.852 158 N CB -0.256 38.155 38.487 -0.126 0.000 0.998 158 N HN 0.253 nan 8.380 nan 0.000 0.424 159 L N 0.963 122.171 121.223 -0.026 0.000 1.994 159 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 159 L C 1.954 178.849 176.870 0.042 0.000 1.071 159 L CA 1.015 55.876 54.840 0.035 0.000 0.745 159 L CB -0.478 41.628 42.059 0.078 0.000 0.892 159 L HN 0.211 nan 8.230 nan 0.000 0.431 160 L N 0.105 121.341 121.223 0.021 0.000 2.551 160 L HA -0.189 4.149 4.340 -0.003 0.000 0.230 160 L C 1.784 178.668 176.870 0.024 0.000 1.163 160 L CA 0.678 55.538 54.840 0.034 0.000 0.826 160 L CB -0.588 41.478 42.059 0.012 0.000 0.943 160 L HN 0.371 nan 8.230 nan 0.000 0.452 161 N N -0.674 118.027 118.700 0.001 0.000 2.322 161 N HA -0.052 4.686 4.740 -0.003 0.000 0.181 161 N C 1.063 176.593 175.510 0.033 0.000 1.088 161 N CA 0.662 53.706 53.050 -0.012 0.000 0.885 161 N CB 0.673 39.121 38.487 -0.064 0.000 1.013 161 N HN 0.148 nan 8.380 nan 0.000 0.472 162 V N -2.774 117.175 119.914 0.058 0.000 3.382 162 V HA 0.505 4.623 4.120 -0.003 0.000 0.296 162 V C -0.385 175.889 176.094 0.300 0.000 1.529 162 V CA -0.428 61.961 62.300 0.148 0.000 1.048 162 V CB 0.137 31.831 31.823 -0.215 0.000 0.878 162 V HN -0.031 nan 8.190 nan 0.000 0.442 163 L N 1.383 122.738 121.223 0.221 0.000 2.422 163 L HA 0.845 5.183 4.340 -0.003 0.000 0.264 163 L C -2.754 174.205 176.870 0.148 0.000 0.984 163 L CA -1.697 53.281 54.840 0.229 0.000 0.819 163 L CB 2.468 44.664 42.059 0.229 0.000 1.330 163 L HN -0.066 nan 8.230 nan 0.000 0.410 164 P HA 0.019 nan 4.420 nan 0.000 0.268 164 P C -0.067 177.305 177.300 0.121 0.000 1.208 164 P CA 0.128 63.298 63.100 0.118 0.000 0.777 164 P CB 0.287 32.046 31.700 0.097 0.000 0.875 165 Y N 2.451 122.776 120.300 0.041 0.000 2.151 165 Y HA -0.294 4.254 4.550 -0.003 0.000 0.284 165 Y C 1.964 177.889 175.900 0.042 0.000 1.166 165 Y CA 1.892 60.016 58.100 0.040 0.000 1.163 165 Y CB -0.266 38.219 38.460 0.041 0.000 0.974 165 Y HN 0.347 nan 8.280 nan 0.000 0.511 166 E N 0.517 120.730 120.200 0.022 0.000 2.267 166 E HA -0.201 4.147 4.350 -0.003 0.000 0.197 166 E C 1.488 178.025 176.600 -0.104 0.000 0.998 166 E CA 1.497 57.863 56.400 -0.057 0.000 0.830 166 E CB -0.213 29.515 29.700 0.047 0.000 0.751 166 E HN 0.712 nan 8.360 nan 0.000 0.491 167 E N -0.291 119.870 120.200 -0.065 0.000 2.465 167 E HA 0.041 4.390 4.350 -0.003 0.000 0.191 167 E C 1.063 177.628 176.600 -0.058 0.000 1.053 167 E CA -0.105 56.274 56.400 -0.036 0.000 0.869 167 E CB 0.732 30.443 29.700 0.019 0.000 0.977 167 E HN -0.007 nan 8.360 nan 0.000 0.483 168 V N -0.374 119.444 119.914 -0.160 0.000 3.431 168 V HA -0.131 3.987 4.120 -0.003 0.000 0.255 168 V C 2.154 178.093 176.094 -0.259 0.000 1.403 168 V CA 0.904 63.109 62.300 -0.160 0.000 1.101 168 V CB 0.704 32.456 31.823 -0.119 0.000 0.891 168 V HN 0.270 nan 8.190 nan 0.000 0.446 169 S N 2.376 117.790 115.700 -0.477 0.000 2.381 169 S HA -0.330 4.138 4.470 -0.003 0.000 0.230 169 S C 2.189 176.667 174.600 -0.203 0.000 1.052 169 S CA 2.341 60.269 58.200 -0.453 0.000 1.068 169 S CB -0.985 61.911 63.200 -0.507 0.000 0.918 169 S HN 0.778 nan 8.310 nan 0.000 0.448 170 S N 2.542 118.152 115.700 -0.150 0.000 2.359 170 S HA -0.083 4.385 4.470 -0.003 0.000 0.224 170 S C 1.788 176.341 174.600 -0.079 0.000 1.035 170 S CA 1.307 59.456 58.200 -0.085 0.000 1.018 170 S CB -0.919 62.253 63.200 -0.046 0.000 0.876 170 S HN 0.436 nan 8.310 nan 0.000 0.448 171 I N 2.146 122.654 120.570 -0.104 0.000 2.361 171 I HA -0.055 4.113 4.170 -0.003 0.000 0.251 171 I C 2.291 178.265 176.117 -0.239 0.000 1.133 171 I CA 0.869 62.060 61.300 -0.181 0.000 1.413 171 I CB -0.554 37.301 38.000 -0.242 0.000 1.073 171 I HN 0.356 nan 8.210 nan 0.000 0.424 172 I N -0.274 120.216 120.570 -0.134 0.000 2.206 172 I HA -0.197 3.971 4.170 -0.003 0.000 0.239 172 I C 2.416 178.570 176.117 0.062 0.000 1.078 172 I CA 0.784 62.069 61.300 -0.026 0.000 1.367 172 I CB -0.571 37.490 38.000 0.102 0.000 1.078 172 I HN 0.049 nan 8.210 nan 0.000 0.413 173 K N 0.517 120.949 120.400 0.053 0.000 2.117 173 K HA -0.173 4.145 4.320 -0.003 0.000 0.215 173 K C -1.063 175.604 176.600 0.112 0.000 1.053 173 K CA 1.452 57.785 56.287 0.076 0.000 0.935 173 K CB -2.353 30.108 32.500 -0.065 0.000 0.719 173 K HN 0.318 nan 8.250 nan 0.000 0.460 177 P HA 0.343 nan 4.420 nan 0.000 0.276 177 P C -0.644 176.729 177.300 0.122 0.000 1.252 177 P CA -0.188 63.032 63.100 0.199 0.000 0.802 177 P CB 1.126 32.836 31.700 0.017 0.000 1.035 178 I N 1.003 121.670 120.570 0.161 0.000 2.581 178 I HA 0.022 4.190 4.170 -0.003 0.000 0.288 178 I C 1.444 177.653 176.117 0.153 0.000 1.047 178 I CA -0.248 61.115 61.300 0.104 0.000 1.374 178 I CB 1.327 39.394 38.000 0.112 0.000 1.423 178 I HN 0.166 nan 8.210 nan 0.000 0.549 179 V N 2.570 122.545 119.914 0.101 0.000 3.359 179 V HA 0.208 4.326 4.120 -0.003 0.000 0.245 179 V C -0.093 175.982 176.094 -0.033 0.000 1.247 179 V CA 0.409 62.749 62.300 0.068 0.000 1.145 179 V CB 0.272 32.136 31.823 0.068 0.000 0.906 179 V HN 0.639 nan 8.190 nan 0.000 0.464 180 D N -0.243 120.086 120.400 -0.118 0.000 2.601 180 D HA 0.487 5.125 4.640 -0.003 0.000 0.230 180 D C -0.664 175.290 176.300 -0.575 0.000 1.106 180 D CA 0.014 53.769 54.000 -0.407 0.000 0.873 180 D CB 2.204 42.611 40.800 -0.656 0.000 1.515 180 D HN 0.082 nan 8.370 nan 0.000 0.468 181 S N 0.767 116.132 115.700 -0.558 0.000 2.480 181 S HA 0.464 4.932 4.470 -0.003 0.000 0.286 181 S C -0.839 173.382 174.600 -0.632 0.000 1.180 181 S CA -0.438 57.559 58.200 -0.339 0.000 1.075 181 S CB 0.055 63.187 63.200 -0.113 0.000 0.996 181 S HN 0.285 nan 8.310 nan 0.000 0.487 182 F N 3.590 123.454 119.950 -0.144 0.000 2.761 182 F HA 0.569 5.095 4.527 -0.002 0.000 0.367 182 F C 0.940 176.756 175.800 0.026 0.000 1.386 182 F CA 0.057 57.936 58.000 -0.201 0.000 1.177 182 F CB 0.716 39.369 39.000 -0.578 0.000 1.092 182 F HN 1.008 nan 8.300 nan 0.000 0.517 183 G N 0.266 109.211 108.800 0.242 0.000 2.617 183 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.686 183 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.686 183 G C 0.487 175.531 174.900 0.240 0.000 1.214 183 G CA -0.946 44.302 45.100 0.247 0.000 0.796 183 G HN 0.226 nan 8.290 nan 0.000 0.654 184 K N -0.111 120.396 120.400 0.178 0.000 2.103 184 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 184 K C 1.840 178.522 176.600 0.136 0.000 1.048 184 K CA 1.872 58.242 56.287 0.140 0.000 0.930 184 K CB -0.085 32.477 32.500 0.104 0.000 0.716 184 K HN 0.519 nan 8.250 nan 0.000 0.444 185 D N -0.046 120.431 120.400 0.129 0.000 2.117 185 D HA -0.181 4.457 4.640 -0.003 0.000 0.197 185 D C 1.677 178.081 176.300 0.173 0.000 0.987 185 D CA 1.063 55.132 54.000 0.115 0.000 0.829 185 D CB -0.244 40.602 40.800 0.076 0.000 0.961 185 D HN 0.252 nan 8.370 nan 0.000 0.460 186 Y N 1.560 121.929 120.300 0.116 0.000 2.220 186 Y HA -0.138 4.410 4.550 -0.004 0.000 0.291 186 Y C 1.546 177.536 175.900 0.150 0.000 1.129 186 Y CA 1.414 59.607 58.100 0.155 0.000 1.161 186 Y CB -0.046 38.548 38.460 0.224 0.000 0.997 186 Y HN -0.197 nan 8.280 nan 0.000 0.522 187 D N 0.716 121.240 120.400 0.206 0.000 2.123 187 D HA -0.232 4.406 4.640 -0.003 0.000 0.196 187 D C 2.366 178.704 176.300 0.064 0.000 0.992 187 D CA 1.358 55.419 54.000 0.101 0.000 0.833 187 D CB -0.574 40.322 40.800 0.160 0.000 0.954 187 D HN 0.413 nan 8.370 nan 0.000 0.455 188 L N 0.762 122.040 121.223 0.091 0.000 1.989 188 L HA -0.209 4.129 4.340 -0.003 0.000 0.211 188 L C 2.115 179.069 176.870 0.140 0.000 1.071 188 L CA 1.616 56.531 54.840 0.125 0.000 0.749 188 L CB -0.632 41.476 42.059 0.081 0.000 0.890 188 L HN 0.091 nan 8.230 nan 0.000 0.431 189 T N 0.902 115.486 114.554 0.051 0.000 2.699 189 T HA -0.236 4.112 4.350 -0.003 0.000 0.268 189 T C 1.791 176.488 174.700 -0.004 0.000 1.036 189 T CA 2.006 64.120 62.100 0.023 0.000 1.147 189 T CB -0.454 68.408 68.868 -0.009 0.000 0.862 189 T HN 0.589 nan 8.240 nan 0.000 0.446 190 I N -0.395 120.112 120.570 -0.106 0.000 2.493 190 I HA -0.105 4.063 4.170 -0.003 0.000 0.254 190 I C 2.345 178.551 176.117 0.149 0.000 1.160 190 I CA 1.380 62.666 61.300 -0.023 0.000 1.445 190 I CB -0.519 37.374 38.000 -0.178 0.000 1.086 190 I HN 0.179 nan 8.210 nan 0.000 0.433 191 Q N 1.065 120.960 119.800 0.159 0.000 2.137 191 Q HA -0.088 4.250 4.340 -0.003 0.000 0.198 191 Q C 2.180 178.155 176.000 -0.041 0.000 0.960 191 Q CA 2.033 57.963 55.803 0.211 0.000 0.847 191 Q CB 0.012 29.012 28.738 0.436 0.000 0.915 191 Q HN 0.520 nan 8.270 nan 0.000 0.448 192 T N 0.142 114.719 114.554 0.038 0.000 2.881 192 T HA -0.100 4.248 4.350 -0.003 0.000 0.270 192 T C 1.786 176.367 174.700 -0.199 0.000 1.068 192 T CA 0.913 62.924 62.100 -0.147 0.000 1.131 192 T CB -0.023 68.904 68.868 0.097 0.000 0.871 192 T HN 0.050 nan 8.240 nan 0.000 0.479 193 V N 1.066 120.924 119.914 -0.094 0.000 2.407 193 V HA -0.007 4.112 4.120 -0.003 0.000 0.245 193 V C 2.409 178.350 176.094 -0.255 0.000 1.041 193 V CA 1.137 63.374 62.300 -0.105 0.000 1.040 193 V CB -0.480 31.375 31.823 0.053 0.000 0.671 193 V HN 0.441 nan 8.190 nan 0.000 0.455 194 L N -0.072 121.009 121.223 -0.235 0.000 2.017 194 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 194 L C 2.708 179.319 176.870 -0.432 0.000 1.073 194 L CA 1.658 56.294 54.840 -0.340 0.000 0.745 194 L CB -0.743 41.237 42.059 -0.132 0.000 0.894 194 L HN 0.288 nan 8.230 nan 0.000 0.432 195 K N 0.711 120.823 120.400 -0.480 0.000 1.991 195 K HA -0.210 4.108 4.320 -0.003 0.000 0.212 195 K C 1.829 178.185 176.600 -0.408 0.000 1.049 195 K CA 1.866 57.827 56.287 -0.543 0.000 0.932 195 K CB -0.308 31.657 32.500 -0.893 0.000 0.717 195 K HN 0.333 nan 8.250 nan 0.000 0.441 196 N N 0.813 119.293 118.700 -0.367 0.000 2.084 196 N HA -0.148 4.590 4.740 -0.003 0.000 0.190 196 N C 1.844 177.179 175.510 -0.292 0.000 1.030 196 N CA 1.460 54.349 53.050 -0.270 0.000 0.849 196 N CB -0.461 37.904 38.487 -0.203 0.000 1.012 196 N HN 0.318 nan 8.380 nan 0.000 0.423 197 A N 1.328 123.890 122.820 -0.431 0.000 1.908 197 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 197 A C 2.256 179.477 177.584 -0.604 0.000 1.181 197 A CA 1.143 52.801 52.037 -0.632 0.000 0.627 197 A CB -0.744 17.459 19.000 -1.328 0.000 0.818 197 A HN 0.252 nan 8.150 nan 0.000 0.445 198 L N -0.392 120.519 121.223 -0.521 0.000 2.093 198 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 198 L C 2.392 179.168 176.870 -0.156 0.000 1.085 198 L CA 2.724 57.432 54.840 -0.220 0.000 0.755 198 L CB -1.039 40.917 42.059 -0.172 0.000 0.904 198 L HN 0.358 nan 8.230 nan 0.000 0.435 199 T N 0.141 114.588 114.554 -0.178 0.000 2.674 199 T HA -0.170 4.178 4.350 -0.003 0.000 0.265 199 T C 1.959 176.601 174.700 -0.096 0.000 1.039 199 T CA 2.195 64.227 62.100 -0.113 0.000 1.150 199 T CB -0.348 68.446 68.868 -0.124 0.000 0.864 199 T HN 0.340 nan 8.240 nan 0.000 0.427 200 I N 1.182 121.678 120.570 -0.124 0.000 2.208 200 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 200 I C 2.731 178.757 176.117 -0.151 0.000 1.097 200 I CA 0.988 62.226 61.300 -0.103 0.000 1.363 200 I CB -0.477 37.483 38.000 -0.067 0.000 1.051 200 I HN 0.188 nan 8.210 nan 0.000 0.413 201 S N 0.771 116.334 115.700 -0.228 0.000 2.365 201 S HA -0.098 4.370 4.470 -0.003 0.000 0.225 201 S C 1.238 175.783 174.600 -0.092 0.000 1.039 201 S CA 0.737 58.796 58.200 -0.235 0.000 1.033 201 S CB -0.259 62.860 63.200 -0.135 0.000 0.887 201 S HN 0.132 nan 8.310 nan 0.000 0.447 205 R N 1.122 121.625 120.500 0.005 0.000 3.641 205 R HA -0.172 4.166 4.340 -0.003 0.000 0.286 205 R C -0.530 175.779 176.300 0.015 0.000 1.153 205 R CA 0.493 56.602 56.100 0.015 0.000 0.775 205 R CB -1.673 28.634 30.300 0.012 0.000 1.215 205 R HN 0.117 nan 8.270 nan 0.000 0.474 206 N N 1.442 120.142 118.700 0.001 0.000 2.968 206 N HA 0.047 4.785 4.740 -0.003 0.000 0.271 206 N C 1.364 176.899 175.510 0.042 0.000 1.174 206 N CA -0.022 53.028 53.050 -0.000 0.000 1.096 206 N CB 0.212 38.664 38.487 -0.058 0.000 1.403 206 N HN 0.386 nan 8.380 nan 0.000 0.522 207 L N 0.878 122.155 121.223 0.090 0.000 2.081 207 L HA -0.253 4.085 4.340 -0.003 0.000 0.212 207 L C 2.329 179.321 176.870 0.203 0.000 1.080 207 L CA 1.143 56.118 54.840 0.225 0.000 0.754 207 L CB -0.439 41.707 42.059 0.144 0.000 0.893 207 L HN 0.341 nan 8.230 nan 0.000 0.433 208 K N 0.802 121.258 120.400 0.093 0.000 1.987 208 K HA -0.213 4.105 4.320 -0.003 0.000 0.216 208 K C 1.985 178.589 176.600 0.008 0.000 1.051 208 K CA 1.730 58.047 56.287 0.050 0.000 0.942 208 K CB -0.238 32.274 32.500 0.020 0.000 0.722 208 K HN 0.165 nan 8.250 nan 0.000 0.444 209 E N 0.052 120.239 120.200 -0.023 0.000 2.204 209 E HA -0.091 4.257 4.350 -0.003 0.000 0.194 209 E C 1.965 178.541 176.600 -0.041 0.000 0.989 209 E CA 1.036 57.389 56.400 -0.079 0.000 0.824 209 E CB -0.335 29.316 29.700 -0.082 0.000 0.756 209 E HN 0.452 nan 8.360 nan 0.000 0.477 210 A N 1.448 124.267 122.820 -0.002 0.000 1.883 210 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 210 A C 2.193 179.655 177.584 -0.203 0.000 1.186 210 A CA 1.865 53.887 52.037 -0.025 0.000 0.624 210 A CB -0.617 18.401 19.000 0.030 0.000 0.822 210 A HN 0.265 nan 8.150 nan 0.000 0.444 211 Q N -2.033 117.584 119.800 -0.305 0.000 2.167 211 Q HA -0.217 4.121 4.340 -0.003 0.000 0.202 211 Q C 1.880 177.771 176.000 -0.182 0.000 0.970 211 Q CA 1.743 57.317 55.803 -0.380 0.000 0.855 211 Q CB -0.299 28.305 28.738 -0.223 0.000 0.911 211 Q HN 0.785 nan 8.270 nan 0.000 0.438 212 Y N 0.174 120.309 120.300 -0.274 0.000 2.097 212 Y HA -0.307 4.241 4.550 -0.002 0.000 0.282 212 Y C 1.424 177.129 175.900 -0.326 0.000 1.152 212 Y CA 2.021 59.922 58.100 -0.332 0.000 1.136 212 Y CB -0.576 37.587 38.460 -0.495 0.000 0.975 212 Y HN 0.162 nan 8.280 nan 0.000 0.498 213 Y N -0.123 120.057 120.300 -0.201 0.000 2.293 213 Y HA -0.167 4.381 4.550 -0.004 0.000 0.291 213 Y C 2.485 178.255 175.900 -0.217 0.000 1.137 213 Y CA 1.270 59.188 58.100 -0.302 0.000 1.202 213 Y CB -0.700 37.657 38.460 -0.173 0.000 0.990 213 Y HN 0.166 nan 8.280 nan 0.000 0.537 214 I N 0.083 120.617 120.570 -0.060 0.000 2.179 214 I HA -0.351 3.817 4.170 -0.003 0.000 0.242 214 I C 1.800 177.918 176.117 0.001 0.000 1.088 214 I CA 1.720 62.999 61.300 -0.036 0.000 1.357 214 I CB -0.471 37.436 38.000 -0.155 0.000 1.051 214 I HN 0.318 nan 8.210 nan 0.000 0.409 215 N N 0.029 118.673 118.700 -0.093 0.000 2.188 215 N HA -0.191 4.547 4.740 -0.003 0.000 0.184 215 N C 1.821 177.287 175.510 -0.073 0.000 1.018 215 N CA 0.689 53.693 53.050 -0.077 0.000 0.858 215 N CB 0.024 38.445 38.487 -0.109 0.000 0.989 215 N HN 0.333 nan 8.380 nan 0.000 0.426 216 Q N 0.275 119.962 119.800 -0.188 0.000 2.170 216 Q HA -0.123 4.215 4.340 -0.003 0.000 0.203 216 Q C 1.725 177.763 176.000 0.065 0.000 0.976 216 Q CA 1.043 56.760 55.803 -0.143 0.000 0.858 216 Q CB -0.377 28.117 28.738 -0.407 0.000 0.907 216 Q HN 0.425 nan 8.270 nan 0.000 0.433 217 F N 1.961 121.877 119.950 -0.056 0.000 2.128 217 F HA -0.075 4.451 4.527 -0.002 0.000 0.295 217 F C 2.002 177.816 175.800 0.024 0.000 1.100 217 F CA 1.063 59.062 58.000 -0.003 0.000 1.260 217 F CB 0.110 39.096 39.000 -0.024 0.000 1.009 217 F HN -0.041 nan 8.300 nan 0.000 0.476 218 E N -0.526 119.639 120.200 -0.057 0.000 2.209 218 E HA -0.265 4.083 4.350 -0.003 0.000 0.196 218 E C 1.966 178.490 176.600 -0.126 0.000 0.993 218 E CA 1.319 57.640 56.400 -0.131 0.000 0.819 218 E CB -0.594 29.106 29.700 -0.001 0.000 0.745 218 E HN 0.598 nan 8.360 nan 0.000 0.477 219 H N 0.312 119.300 119.070 -0.137 0.000 2.395 219 H HA 0.075 4.630 4.556 -0.002 0.000 0.299 219 H C 2.121 177.383 175.328 -0.109 0.000 1.070 219 H CA 1.020 57.012 56.048 -0.094 0.000 1.356 219 H CB -0.168 29.564 29.762 -0.049 0.000 1.401 219 H HN 0.032 nan 8.280 nan 0.000 0.524 220 L N 0.353 121.471 121.223 -0.175 0.000 2.129 220 L HA -0.229 4.109 4.340 -0.003 0.000 0.212 220 L C 2.278 178.988 176.870 -0.267 0.000 1.087 220 L CA 1.600 56.324 54.840 -0.194 0.000 0.757 220 L CB -0.409 41.566 42.059 -0.139 0.000 0.896 220 L HN 0.325 nan 8.230 nan 0.000 0.434 221 K N -0.316 119.888 120.400 -0.327 0.000 2.211 221 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 221 K C 1.945 178.419 176.600 -0.209 0.000 1.047 221 K CA 1.846 57.977 56.287 -0.260 0.000 0.935 221 K CB -0.295 32.048 32.500 -0.262 0.000 0.728 221 K HN 0.502 nan 8.250 nan 0.000 0.452 222 T N -1.098 113.295 114.554 -0.269 0.000 3.113 222 T HA 0.144 4.492 4.350 -0.003 0.000 0.256 222 T C 0.914 175.478 174.700 -0.227 0.000 1.131 222 T CA -0.094 61.864 62.100 -0.237 0.000 1.074 222 T CB -0.242 68.469 68.868 -0.261 0.000 0.944 222 T HN -0.036 nan 8.240 nan 0.000 0.516 223 I N 1.812 122.236 120.570 -0.243 0.000 2.696 223 I HA 0.160 4.328 4.170 -0.003 0.000 0.284 223 I C 0.694 176.741 176.117 -0.115 0.000 1.129 223 I CA -0.621 60.576 61.300 -0.171 0.000 1.410 223 I CB 0.725 38.639 38.000 -0.144 0.000 1.399 223 I HN 0.108 nan 8.210 nan 0.000 0.579 224 K N 5.815 126.157 120.400 -0.096 0.000 2.379 224 K HA 0.030 4.348 4.320 -0.003 0.000 0.284 224 K C 0.179 176.740 176.600 -0.066 0.000 1.044 224 K CA -0.072 56.171 56.287 -0.074 0.000 0.974 224 K CB 0.288 32.748 32.500 -0.065 0.000 0.962 224 K HN 0.653 nan 8.250 nan 0.000 0.474 225 N N 1.613 120.285 118.700 -0.046 0.000 2.708 225 N HA -0.263 4.475 4.740 -0.003 0.000 0.251 225 N C -0.253 175.247 175.510 -0.017 0.000 1.123 225 N CA 0.811 53.845 53.050 -0.027 0.000 0.739 225 N CB -1.315 37.160 38.487 -0.019 0.000 1.113 225 N HN 0.560 nan 8.380 nan 0.000 0.561 226 I N 1.041 121.593 120.570 -0.031 0.000 2.588 226 I HA 0.036 4.204 4.170 -0.003 0.000 0.283 226 I C 0.219 176.339 176.117 0.004 0.000 1.119 226 I CA 0.105 61.399 61.300 -0.011 0.000 1.419 226 I CB 0.793 38.769 38.000 -0.041 0.000 1.394 226 I HN 0.067 nan 8.210 nan 0.000 0.562 227 S N 8.426 124.149 115.700 0.037 0.000 2.695 227 S HA 0.420 4.888 4.470 -0.003 0.000 0.275 227 S C -0.125 174.503 174.600 0.047 0.000 1.203 227 S CA -0.588 57.635 58.200 0.038 0.000 1.061 227 S CB -0.354 62.879 63.200 0.055 0.000 1.152 227 S HN 0.344 nan 8.310 nan 0.000 0.495 228 I N 3.494 124.082 120.570 0.031 0.000 2.598 228 I HA 0.052 4.220 4.170 -0.003 0.000 0.284 228 I C 0.964 177.130 176.117 0.082 0.000 1.140 228 I CA -0.049 61.295 61.300 0.073 0.000 1.420 228 I CB -0.160 37.856 38.000 0.027 0.000 1.387 228 I HN 0.500 nan 8.210 nan 0.000 0.553 229 N N 5.017 123.798 118.700 0.135 0.000 2.442 229 N HA 0.052 4.790 4.740 -0.003 0.000 0.265 229 N C 1.161 176.690 175.510 0.031 0.000 1.138 229 N CA 0.309 53.370 53.050 0.018 0.000 0.956 229 N CB 1.571 39.998 38.487 -0.101 0.000 1.067 229 N HN 0.783 nan 8.380 nan 0.000 0.474 230 G N 3.599 112.327 108.800 -0.120 0.000 2.446 230 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.217 230 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.217 230 G C 0.881 175.751 174.900 -0.050 0.000 1.168 230 G CA 0.868 45.881 45.100 -0.146 0.000 0.771 230 G HN 0.678 nan 8.290 nan 0.000 0.551 231 Y N -0.175 120.163 120.300 0.064 0.000 2.165 231 Y HA -0.091 4.458 4.550 -0.001 0.000 0.286 231 Y C 2.644 178.708 175.900 0.273 0.000 1.155 231 Y CA 0.994 59.203 58.100 0.181 0.000 1.164 231 Y CB -0.950 37.558 38.460 0.080 0.000 0.978 231 Y HN 0.330 nan 8.280 nan 0.000 0.513 232 Y N -0.460 119.963 120.300 0.205 0.000 2.181 232 Y HA -0.278 4.271 4.550 -0.003 0.000 0.288 232 Y C 2.432 178.299 175.900 -0.055 0.000 1.146 232 Y CA 0.569 58.686 58.100 0.028 0.000 1.164 232 Y CB -0.177 38.275 38.460 -0.014 0.000 0.982 232 Y HN 0.127 nan 8.280 nan 0.000 0.515 233 D N 0.651 121.216 120.400 0.275 0.000 2.123 233 D HA -0.175 4.463 4.640 -0.003 0.000 0.196 233 D C 1.993 178.405 176.300 0.187 0.000 0.992 233 D CA 0.930 55.106 54.000 0.294 0.000 0.833 233 D CB -0.192 40.810 40.800 0.338 0.000 0.954 233 D HN 0.169 nan 8.370 nan 0.000 0.455 234 L N 0.918 122.266 121.223 0.208 0.000 2.056 234 L HA -0.031 4.307 4.340 -0.003 0.000 0.207 234 L C 2.285 179.342 176.870 0.312 0.000 1.078 234 L CA 1.755 56.714 54.840 0.199 0.000 0.749 234 L CB -0.710 41.423 42.059 0.124 0.000 0.901 234 L HN 0.088 nan 8.230 nan 0.000 0.433 235 E N -0.565 119.867 120.200 0.386 0.000 2.072 235 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 235 E C 2.283 178.962 176.600 0.132 0.000 0.985 235 E CA 1.250 57.806 56.400 0.259 0.000 0.801 235 E CB -0.143 29.618 29.700 0.101 0.000 0.750 235 E HN 0.555 nan 8.360 nan 0.000 0.452 236 I N 1.401 121.950 120.570 -0.035 0.000 2.394 236 I HA -0.227 3.941 4.170 -0.003 0.000 0.251 236 I C 2.387 178.492 176.117 -0.020 0.000 1.136 236 I CA 0.538 61.740 61.300 -0.163 0.000 1.425 236 I CB -0.292 37.359 38.000 -0.582 0.000 1.079 236 I HN 0.201 nan 8.210 nan 0.000 0.425 237 N N 0.208 118.948 118.700 0.066 0.000 2.331 237 N HA -0.203 4.535 4.740 -0.003 0.000 0.180 237 N C 1.845 177.418 175.510 0.105 0.000 1.019 237 N CA 0.971 54.078 53.050 0.095 0.000 0.881 237 N CB 0.086 38.642 38.487 0.115 0.000 0.972 237 N HN 0.423 nan 8.380 nan 0.000 0.435 238 Y N 1.455 121.775 120.300 0.034 0.000 2.163 238 Y HA -0.037 4.510 4.550 -0.004 0.000 0.288 238 Y C 2.183 178.083 175.900 -0.001 0.000 1.136 238 Y CA 1.277 59.390 58.100 0.022 0.000 1.147 238 Y CB -0.457 38.036 38.460 0.054 0.000 0.987 238 Y HN -0.070 nan 8.280 nan 0.000 0.509 239 L N 0.742 121.986 121.223 0.035 0.000 2.131 239 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 239 L C 2.631 179.468 176.870 -0.055 0.000 1.092 239 L CA 1.804 56.609 54.840 -0.059 0.000 0.759 239 L CB -0.581 41.489 42.059 0.018 0.000 0.903 239 L HN 0.205 nan 8.230 nan 0.000 0.435 240 K N -0.434 119.956 120.400 -0.017 0.000 2.097 240 K HA -0.175 4.143 4.320 -0.003 0.000 0.205 240 K C 2.226 178.873 176.600 0.078 0.000 1.050 240 K CA 0.975 57.289 56.287 0.046 0.000 0.938 240 K CB 0.165 32.692 32.500 0.044 0.000 0.718 240 K HN 0.258 nan 8.250 nan 0.000 0.442 241 Q N 0.539 120.315 119.800 -0.040 0.000 2.079 241 Q HA -0.103 4.235 4.340 -0.003 0.000 0.200 241 Q C 2.107 178.049 176.000 -0.095 0.000 0.974 241 Q CA 0.886 56.646 55.803 -0.072 0.000 0.840 241 Q CB -0.093 28.552 28.738 -0.154 0.000 0.898 241 Q HN 0.347 nan 8.270 nan 0.000 0.430 242 I N 0.144 120.568 120.570 -0.244 0.000 2.286 242 I HA -0.264 3.904 4.170 -0.003 0.000 0.248 242 I C 2.257 178.411 176.117 0.061 0.000 1.115 242 I CA 1.081 62.282 61.300 -0.164 0.000 1.392 242 I CB -1.314 36.513 38.000 -0.288 0.000 1.065 242 I HN 0.173 nan 8.210 nan 0.000 0.418 243 Y N 2.356 122.625 120.300 -0.052 0.000 2.070 243 Y HA -0.312 4.236 4.550 -0.003 0.000 0.280 243 Y C 2.772 178.683 175.900 0.019 0.000 1.148 243 Y CA 2.016 60.109 58.100 -0.012 0.000 1.125 243 Y CB -0.620 37.830 38.460 -0.017 0.000 0.975 243 Y HN 0.225 nan 8.280 nan 0.000 0.492 244 Q N -1.208 118.601 119.800 0.014 0.000 2.152 244 Q HA -0.248 4.090 4.340 -0.003 0.000 0.206 244 Q C 2.165 178.142 176.000 -0.039 0.000 0.985 244 Q CA 1.984 57.752 55.803 -0.059 0.000 0.863 244 Q CB -0.550 28.227 28.738 0.065 0.000 0.904 244 Q HN 0.578 nan 8.270 nan 0.000 0.422 245 F N 0.936 120.826 119.950 -0.101 0.000 2.146 245 F HA -0.120 4.405 4.527 -0.003 0.000 0.298 245 F C 1.708 177.467 175.800 -0.068 0.000 1.096 245 F CA 1.124 59.092 58.000 -0.053 0.000 1.275 245 F CB -0.093 38.902 39.000 -0.008 0.000 1.008 245 F HN -0.049 nan 8.300 nan 0.000 0.480 246 L N -0.840 120.279 121.223 -0.173 0.000 2.141 246 L HA -0.181 4.158 4.340 -0.003 0.000 0.209 246 L C 2.261 178.952 176.870 -0.297 0.000 1.094 246 L CA 1.494 56.182 54.840 -0.255 0.000 0.763 246 L CB -1.127 40.864 42.059 -0.114 0.000 0.908 246 L HN 0.118 nan 8.230 nan 0.000 0.437 247 T N -0.483 113.861 114.554 -0.350 0.000 2.737 247 T HA -0.116 4.232 4.350 -0.003 0.000 0.265 247 T C 0.907 175.471 174.700 -0.228 0.000 1.038 247 T CA 1.603 63.505 62.100 -0.330 0.000 1.144 247 T CB -0.095 68.500 68.868 -0.455 0.000 0.866 247 T HN 0.524 nan 8.240 nan 0.000 0.434 248 D N -0.798 119.475 120.400 -0.213 0.000 2.785 248 D HA 0.066 4.704 4.640 -0.003 0.000 0.324 248 D C -0.668 175.533 176.300 -0.165 0.000 1.523 248 D CA -0.368 53.539 54.000 -0.155 0.000 0.789 248 D CB 0.137 40.881 40.800 -0.092 0.000 1.171 248 D HN -0.070 nan 8.370 nan 0.000 0.447 249 K N 1.633 121.832 120.400 -0.336 0.000 4.116 249 K HA -0.208 4.110 4.320 -0.003 0.000 0.277 249 K C -0.252 176.334 176.600 -0.024 0.000 0.835 249 K CA 0.348 56.364 56.287 -0.450 0.000 0.740 249 K CB -1.611 30.705 32.500 -0.307 0.000 1.714 249 K HN 0.476 nan 8.250 nan 0.000 0.433 250 N N 2.190 120.993 118.700 0.171 0.000 2.426 250 N HA 0.121 4.859 4.740 -0.003 0.000 0.257 250 N C 1.315 177.045 175.510 0.368 0.000 1.002 250 N CA -0.475 52.712 53.050 0.228 0.000 0.942 250 N CB 0.612 39.186 38.487 0.144 0.000 1.112 250 N HN 0.015 nan 8.380 nan 0.000 0.499 251 I N 2.469 123.185 120.570 0.245 0.000 2.127 251 I HA -0.250 3.918 4.170 -0.003 0.000 0.241 251 I C 1.538 177.721 176.117 0.110 0.000 1.075 251 I CA 1.147 62.543 61.300 0.161 0.000 1.334 251 I CB -0.726 37.335 38.000 0.102 0.000 1.040 251 I HN 0.539 nan 8.210 nan 0.000 0.405 252 D N 1.030 121.486 120.400 0.094 0.000 2.133 252 D HA -0.166 4.472 4.640 -0.003 0.000 0.192 252 D C 2.363 178.697 176.300 0.057 0.000 1.001 252 D CA 1.712 55.751 54.000 0.065 0.000 0.844 252 D CB -0.146 40.687 40.800 0.056 0.000 0.944 252 D HN 0.220 nan 8.370 nan 0.000 0.447 253 S N -0.334 115.415 115.700 0.082 0.000 2.370 253 S HA -0.211 4.257 4.470 -0.003 0.000 0.226 253 S C 1.861 176.437 174.600 -0.041 0.000 1.033 253 S CA 0.848 59.079 58.200 0.051 0.000 1.011 253 S CB -0.479 62.791 63.200 0.117 0.000 0.852 253 S HN 0.357 nan 8.310 nan 0.000 0.457 254 Y N 2.126 122.284 120.300 -0.237 0.000 2.181 254 Y HA -0.075 4.473 4.550 -0.003 0.000 0.288 254 Y C 1.888 177.608 175.900 -0.300 0.000 1.146 254 Y CA 1.231 59.016 58.100 -0.526 0.000 1.164 254 Y CB -0.344 37.537 38.460 -0.965 0.000 0.982 254 Y HN 0.152 nan 8.280 nan 0.000 0.515 255 L N -0.215 121.029 121.223 0.035 0.000 2.056 255 L HA -0.235 4.103 4.340 -0.003 0.000 0.207 255 L C 2.175 179.031 176.870 -0.023 0.000 1.078 255 L CA 1.190 56.049 54.840 0.031 0.000 0.749 255 L CB -0.703 41.387 42.059 0.051 0.000 0.901 255 L HN 0.243 nan 8.230 nan 0.000 0.433 256 N N 0.514 119.198 118.700 -0.026 0.000 2.149 256 N HA -0.183 4.555 4.740 -0.003 0.000 0.188 256 N C 1.852 177.350 175.510 -0.019 0.000 1.019 256 N CA 1.613 54.654 53.050 -0.015 0.000 0.857 256 N CB -0.180 38.303 38.487 -0.008 0.000 0.997 256 N HN 0.335 nan 8.380 nan 0.000 0.426 257 A N 0.689 123.444 122.820 -0.109 0.000 1.877 257 A HA -0.075 4.243 4.320 -0.003 0.000 0.216 257 A C 2.560 180.198 177.584 0.089 0.000 1.186 257 A CA 1.309 53.295 52.037 -0.085 0.000 0.620 257 A CB -0.787 17.916 19.000 -0.493 0.000 0.822 257 A HN 0.102 nan 8.150 nan 0.000 0.443 258 V N 1.079 120.948 119.914 -0.075 0.000 2.295 258 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 258 V C 2.507 178.622 176.094 0.036 0.000 1.049 258 V CA 2.324 64.609 62.300 -0.024 0.000 1.024 258 V CB -1.094 30.710 31.823 -0.030 0.000 0.648 258 V HN 0.743 nan 8.190 nan 0.000 0.447 259 N N 0.437 119.153 118.700 0.028 0.000 2.149 259 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 259 N C 1.607 177.133 175.510 0.027 0.000 1.019 259 N CA 1.733 54.799 53.050 0.026 0.000 0.857 259 N CB -0.299 38.197 38.487 0.015 0.000 0.997 259 N HN 0.508 nan 8.380 nan 0.000 0.426 260 I N 0.152 120.759 120.570 0.061 0.000 2.252 260 I HA -0.228 3.940 4.170 -0.003 0.000 0.245 260 I C 2.038 178.205 176.117 0.083 0.000 1.102 260 I CA 0.735 62.067 61.300 0.054 0.000 1.385 260 I CB -0.216 37.892 38.000 0.180 0.000 1.064 260 I HN 0.168 nan 8.210 nan 0.000 0.414 261 I N 0.865 121.513 120.570 0.130 0.000 2.163 261 I HA -0.364 3.804 4.170 -0.003 0.000 0.243 261 I C 2.308 178.549 176.117 0.206 0.000 1.085 261 I CA 1.839 63.219 61.300 0.134 0.000 1.347 261 I CB -0.585 37.412 38.000 -0.005 0.000 1.044 261 I HN 0.325 nan 8.210 nan 0.000 0.408 262 N N 1.029 119.792 118.700 0.106 0.000 2.205 262 N HA -0.180 4.558 4.740 -0.003 0.000 0.186 262 N C 1.726 177.227 175.510 -0.016 0.000 1.015 262 N CA 1.163 54.245 53.050 0.055 0.000 0.862 262 N CB -0.001 38.508 38.487 0.037 0.000 0.986 262 N HN 0.163 nan 8.380 nan 0.000 0.429 263 I N -0.055 120.484 120.570 -0.052 0.000 2.208 263 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 263 I C 1.418 177.436 176.117 -0.164 0.000 1.097 263 I CA 1.115 62.324 61.300 -0.151 0.000 1.363 263 I CB -1.204 36.635 38.000 -0.268 0.000 1.051 263 I HN 0.123 nan 8.210 nan 0.000 0.413 264 F N 1.192 121.126 119.950 -0.028 0.000 2.216 264 F HA -0.178 4.347 4.527 -0.003 0.000 0.300 264 F C 2.551 178.262 175.800 -0.149 0.000 1.085 264 F CA 1.392 59.364 58.000 -0.045 0.000 1.326 264 F CB -0.579 38.409 39.000 -0.020 0.000 1.027 264 F HN 0.073 nan 8.300 nan 0.000 0.497 265 K N 0.895 121.214 120.400 -0.135 0.000 2.031 265 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 265 K C 2.118 178.579 176.600 -0.232 0.000 1.049 265 K CA 1.335 57.318 56.287 -0.506 0.000 0.939 265 K CB -0.333 31.579 32.500 -0.980 0.000 0.717 265 K HN 0.197 nan 8.250 nan 0.000 0.438 266 I N 2.067 122.547 120.570 -0.150 0.000 2.248 266 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 266 I C 2.167 178.248 176.117 -0.060 0.000 1.107 266 I CA 1.329 62.577 61.300 -0.088 0.000 1.373 266 I CB -0.284 37.675 38.000 -0.068 0.000 1.055 266 I HN 0.355 nan 8.210 nan 0.000 0.418 267 I N -2.031 118.511 120.570 -0.046 0.000 3.812 267 I HA 0.374 4.542 4.170 -0.003 0.000 0.320 267 I C 1.341 177.460 176.117 0.003 0.000 1.276 267 I CA 0.606 61.901 61.300 -0.010 0.000 1.164 267 I CB -0.040 37.969 38.000 0.016 0.000 1.009 267 I HN 0.271 nan 8.210 nan 0.000 0.431 268 G N 1.812 110.595 108.800 -0.028 0.000 2.176 268 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.253 268 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.253 268 G C 0.202 175.080 174.900 -0.036 0.000 0.979 268 G CA -0.173 44.907 45.100 -0.035 0.000 0.641 268 G HN 0.364 nan 8.290 nan 0.000 0.530 269 K N 0.874 121.270 120.400 -0.007 0.000 2.155 269 K HA 0.266 4.584 4.320 -0.003 0.000 0.240 269 K C 1.271 177.840 176.600 -0.052 0.000 1.193 269 K CA -0.067 56.188 56.287 -0.053 0.000 1.104 269 K CB 1.107 33.594 32.500 -0.022 0.000 1.558 269 K HN 0.421 nan 8.250 nan 0.000 0.313 270 E N 1.835 121.998 120.200 -0.062 0.000 2.077 270 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 270 E C 0.789 177.360 176.600 -0.048 0.000 0.989 270 E CA 1.610 57.989 56.400 -0.035 0.000 0.800 270 E CB 0.261 29.942 29.700 -0.031 0.000 0.746 270 E HN 0.361 nan 8.360 nan 0.000 0.452 271 D N -0.095 120.244 120.400 -0.102 0.000 2.104 271 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 271 D C 2.085 178.271 176.300 -0.189 0.000 0.994 271 D CA 1.297 55.218 54.000 -0.131 0.000 0.830 271 D CB -0.151 40.564 40.800 -0.143 0.000 0.959 271 D HN 0.329 nan 8.370 nan 0.000 0.452 272 I N 0.475 120.883 120.570 -0.270 0.000 2.353 272 I HA -0.215 3.953 4.170 -0.003 0.000 0.248 272 I C 2.546 178.413 176.117 -0.417 0.000 1.119 272 I CA 0.760 61.793 61.300 -0.445 0.000 1.417 272 I CB -0.382 37.156 38.000 -0.770 0.000 1.078 272 I HN 0.139 nan 8.210 nan 0.000 0.421 273 H N 1.783 120.651 119.070 -0.337 0.000 2.321 273 H HA -0.183 4.371 4.556 -0.003 0.000 0.300 273 H C 2.444 177.640 175.328 -0.220 0.000 1.087 273 H CA 1.619 57.522 56.048 -0.242 0.000 1.319 273 H CB 0.083 29.741 29.762 -0.172 0.000 1.379 273 H HN 0.188 nan 8.280 nan 0.000 0.501 274 R N 0.299 120.691 120.500 -0.181 0.000 2.073 274 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 274 R C 2.738 178.915 176.300 -0.204 0.000 1.134 274 R CA 1.465 57.457 56.100 -0.181 0.000 0.952 274 R CB -0.429 29.815 30.300 -0.094 0.000 0.850 274 R HN 0.241 nan 8.270 nan 0.000 0.433 275 S N 0.394 115.966 115.700 -0.213 0.000 2.359 275 S HA -0.146 4.322 4.470 -0.003 0.000 0.223 275 S C 1.924 176.392 174.600 -0.220 0.000 1.039 275 S CA 1.281 59.361 58.200 -0.200 0.000 1.042 275 S CB -0.175 62.890 63.200 -0.226 0.000 0.915 275 S HN 0.264 nan 8.310 nan 0.000 0.439 276 L N 1.286 122.305 121.223 -0.339 0.000 2.201 276 L HA 0.065 4.403 4.340 -0.003 0.000 0.212 276 L C 2.424 179.131 176.870 -0.272 0.000 1.105 276 L CA 0.967 55.563 54.840 -0.406 0.000 0.775 276 L CB -0.974 40.676 42.059 -0.682 0.000 0.913 276 L HN 0.207 nan 8.230 nan 0.000 0.440 277 V N -0.660 119.093 119.914 -0.269 0.000 2.307 277 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 277 V C 2.371 178.497 176.094 0.054 0.000 1.045 277 V CA 1.590 63.803 62.300 -0.146 0.000 1.024 277 V CB -0.334 31.376 31.823 -0.189 0.000 0.651 277 V HN 0.468 nan 8.190 nan 0.000 0.449 278 E N -0.490 119.775 120.200 0.108 0.000 2.077 278 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 278 E C 2.342 179.015 176.600 0.121 0.000 0.989 278 E CA 1.132 57.693 56.400 0.268 0.000 0.800 278 E CB -0.169 29.609 29.700 0.130 0.000 0.746 278 E HN 0.500 nan 8.360 nan 0.000 0.452 279 E N 0.981 121.199 120.200 0.030 0.000 2.038 279 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 279 E C 2.162 178.793 176.600 0.051 0.000 1.000 279 E CA 0.869 57.288 56.400 0.033 0.000 0.803 279 E CB -0.115 29.592 29.700 0.012 0.000 0.750 279 E HN 0.144 nan 8.360 nan 0.000 0.448 280 L N 0.964 122.211 121.223 0.040 0.000 2.131 280 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 280 L C 2.255 179.119 176.870 -0.010 0.000 1.092 280 L CA 1.889 56.738 54.840 0.015 0.000 0.759 280 L CB -0.746 41.297 42.059 -0.027 0.000 0.903 280 L HN 0.069 nan 8.230 nan 0.000 0.435 281 T N -0.682 113.845 114.554 -0.044 0.000 2.737 281 T HA -0.155 4.193 4.350 -0.003 0.000 0.265 281 T C 1.861 176.525 174.700 -0.060 0.000 1.038 281 T CA 1.560 63.580 62.100 -0.135 0.000 1.144 281 T CB -0.111 68.483 68.868 -0.456 0.000 0.866 281 T HN 0.337 nan 8.240 nan 0.000 0.434 282 K N 0.535 120.932 120.400 -0.005 0.000 2.097 282 K HA 0.033 4.351 4.320 -0.003 0.000 0.205 282 K C 2.173 178.803 176.600 0.050 0.000 1.050 282 K CA 0.797 57.102 56.287 0.030 0.000 0.938 282 K CB -0.151 32.380 32.500 0.052 0.000 0.718 282 K HN 0.230 nan 8.250 nan 0.000 0.442 283 I N 1.134 121.739 120.570 0.059 0.000 2.202 283 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 283 I C 2.125 178.326 176.117 0.140 0.000 1.091 283 I CA 1.408 62.762 61.300 0.089 0.000 1.368 283 I CB -0.906 37.142 38.000 0.080 0.000 1.058 283 I HN 0.049 nan 8.210 nan 0.000 0.410 284 S N 1.085 116.870 115.700 0.141 0.000 2.368 284 S HA -0.107 4.361 4.470 -0.003 0.000 0.225 284 S C 2.249 176.973 174.600 0.206 0.000 1.030 284 S CA 1.258 59.589 58.200 0.218 0.000 0.999 284 S CB -0.326 62.979 63.200 0.176 0.000 0.844 284 S HN 0.532 nan 8.310 nan 0.000 0.459 285 A N 2.087 124.975 122.820 0.114 0.000 1.908 285 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 285 A C 2.007 179.643 177.584 0.087 0.000 1.181 285 A CA 1.474 53.561 52.037 0.083 0.000 0.627 285 A CB -0.468 18.552 19.000 0.033 0.000 0.818 285 A HN 0.422 nan 8.150 nan 0.000 0.445 286 K N -0.400 120.052 120.400 0.086 0.000 2.280 286 K HA -0.085 4.233 4.320 -0.003 0.000 0.202 286 K C 0.627 177.279 176.600 0.086 0.000 1.047 286 K CA 1.015 57.345 56.287 0.072 0.000 0.942 286 K CB -0.003 32.535 32.500 0.063 0.000 0.739 286 K HN 0.426 nan 8.250 nan 0.000 0.457 287 E N 0.860 121.146 120.200 0.142 0.000 2.419 287 E HA 0.024 4.372 4.350 -0.003 0.000 0.190 287 E C -0.527 176.171 176.600 0.164 0.000 1.040 287 E CA -0.035 56.465 56.400 0.168 0.000 0.900 287 E CB 0.399 30.271 29.700 0.287 0.000 1.054 287 E HN 0.009 nan 8.360 nan 0.000 0.462 288 K N 0.382 120.851 120.400 0.114 0.000 3.653 288 K HA -0.204 4.115 4.320 -0.003 0.000 0.275 288 K C -0.681 175.956 176.600 0.061 0.000 0.962 288 K CA 0.591 56.910 56.287 0.053 0.000 0.773 288 K CB -1.877 30.616 32.500 -0.012 0.000 1.463 288 K HN 0.115 nan 8.250 nan 0.000 0.450 289 F N -0.524 119.441 119.950 0.026 0.000 2.588 289 F HA 0.240 4.765 4.527 -0.003 0.000 0.314 289 F C -0.053 175.749 175.800 0.003 0.000 1.134 289 F CA -0.709 57.299 58.000 0.014 0.000 0.961 289 F CB 1.845 40.877 39.000 0.054 0.000 1.239 289 F HN -0.030 nan 8.300 nan 0.000 0.448 290 T N 6.661 121.469 114.554 0.424 0.000 2.744 290 T HA 0.457 4.805 4.350 -0.003 0.000 0.291 290 T C -2.379 172.440 174.700 0.199 0.000 0.957 290 T CA -1.053 61.176 62.100 0.215 0.000 1.002 290 T CB 1.203 70.143 68.868 0.119 0.000 0.919 290 T HN 0.200 nan 8.240 nan 0.000 0.468 291 P HA 0.295 nan 4.420 nan 0.000 0.274 291 P C -2.436 174.916 177.300 0.088 0.000 1.260 291 P CA -1.309 61.852 63.100 0.101 0.000 0.793 291 P CB -0.370 31.368 31.700 0.062 0.000 1.048 292 P HA -0.022 nan 4.420 nan 0.000 0.271 292 P C 0.932 178.281 177.300 0.081 0.000 1.233 292 P CA -0.195 62.958 63.100 0.089 0.000 0.789 292 P CB 0.335 32.097 31.700 0.103 0.000 0.951 293 K N 2.272 122.715 120.400 0.071 0.000 2.009 293 K HA -0.243 4.075 4.320 -0.003 0.000 0.210 293 K C 1.562 178.212 176.600 0.084 0.000 1.049 293 K CA 1.985 58.309 56.287 0.061 0.000 0.929 293 K CB -1.327 31.200 32.500 0.046 0.000 0.714 293 K HN 0.484 nan 8.250 nan 0.000 0.440 294 E N 1.217 121.488 120.200 0.118 0.000 2.026 294 E HA -0.229 4.119 4.350 -0.003 0.000 0.206 294 E C 2.160 178.951 176.600 0.319 0.000 1.028 294 E CA 2.898 59.425 56.400 0.212 0.000 0.845 294 E CB -0.164 29.684 29.700 0.246 0.000 0.772 294 E HN 0.229 nan 8.360 nan 0.000 0.462 295 V N 0.107 120.166 119.914 0.241 0.000 2.278 295 V HA -0.304 3.814 4.120 -0.003 0.000 0.251 295 V C 2.580 178.794 176.094 0.200 0.000 1.062 295 V CA 3.024 65.443 62.300 0.197 0.000 1.038 295 V CB -2.091 29.777 31.823 0.075 0.000 0.646 295 V HN 0.501 nan 8.190 nan 0.000 0.447 296 T N -3.003 111.627 114.554 0.127 0.000 2.951 296 T HA -0.093 4.255 4.350 -0.003 0.000 0.268 296 T C 1.769 176.553 174.700 0.141 0.000 1.073 296 T CA 1.605 63.763 62.100 0.096 0.000 1.134 296 T CB -0.383 68.499 68.868 0.024 0.000 0.884 296 T HN 0.415 nan 8.240 nan 0.000 0.479 297 M N 0.469 120.127 119.600 0.098 0.000 2.200 297 M HA 0.162 4.640 4.480 -0.003 0.000 0.265 297 M C 1.570 177.852 176.300 -0.028 0.000 1.066 297 M CA 1.182 56.479 55.300 -0.004 0.000 1.127 297 M CB -0.624 31.910 32.600 -0.109 0.000 1.379 297 M HN 0.326 nan 8.290 nan 0.000 0.420 298 Y N -1.860 118.504 120.300 0.108 0.000 2.153 298 Y HA -0.218 4.330 4.550 -0.003 0.000 0.289 298 Y C 2.301 178.261 175.900 0.099 0.000 1.127 298 Y CA 2.115 60.278 58.100 0.105 0.000 1.131 298 Y CB -1.013 37.526 38.460 0.132 0.000 0.995 298 Y HN 0.311 nan 8.280 nan 0.000 0.505 299 Y N 1.413 121.803 120.300 0.150 0.000 2.069 299 Y HA -0.371 4.177 4.550 -0.003 0.000 0.278 299 Y C 2.367 178.293 175.900 0.044 0.000 1.175 299 Y CA 2.169 60.307 58.100 0.063 0.000 1.134 299 Y CB -0.718 37.764 38.460 0.037 0.000 0.965 299 Y HN 0.213 nan 8.280 nan 0.000 0.498 300 E N 0.442 120.853 120.200 0.353 0.000 2.208 300 E HA -0.242 4.106 4.350 -0.003 0.000 0.202 300 E C 0.398 177.022 176.600 0.039 0.000 1.014 300 E CA 0.931 57.455 56.400 0.206 0.000 0.819 300 E CB -0.185 29.604 29.700 0.148 0.000 0.735 300 E HN 0.519 nan 8.360 nan 0.000 0.469 301 N N 0.000 118.711 118.700 0.019 0.000 1.763 301 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 301 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 301 N CB 0.000 38.496 38.487 0.015 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667