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_B 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 0.000 175.789 175.800 -0.018 0.000 0.967 2 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 2 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 3 K N 1.569 122.001 120.400 0.053 0.000 2.676 3 K HA 0.430 4.750 4.320 -0.001 0.000 0.205 3 K C 1.166 177.775 176.600 0.014 0.000 1.084 3 K CA -0.184 56.119 56.287 0.026 0.000 1.057 3 K CB 0.754 33.234 32.500 -0.034 0.000 0.791 3 K HN 0.584 nan 8.250 nan 0.000 0.484 4 I N 0.814 121.401 120.570 0.029 0.000 2.118 4 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 4 I C 2.427 178.529 176.117 -0.026 0.000 1.070 4 I CA 1.910 63.209 61.300 -0.002 0.000 1.327 4 I CB -0.646 37.359 38.000 0.009 0.000 1.034 4 I HN 0.391 nan 8.210 nan 0.000 0.405 5 G N 0.812 109.591 108.800 -0.035 0.000 2.513 5 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.219 5 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.219 5 G C 1.763 176.606 174.900 -0.095 0.000 1.160 5 G CA 1.428 46.468 45.100 -0.100 0.000 0.767 5 G HN 0.544 nan 8.290 nan 0.000 0.571 6 S N -0.152 115.517 115.700 -0.051 0.000 2.428 6 S HA 0.022 4.492 4.470 -0.001 0.000 0.230 6 S C 2.208 176.791 174.600 -0.029 0.000 1.014 6 S CA 1.116 59.293 58.200 -0.039 0.000 0.957 6 S CB -0.060 63.127 63.200 -0.022 0.000 0.784 6 S HN 0.118 nan 8.310 nan 0.000 0.499 7 V N 2.015 121.913 119.914 -0.027 0.000 2.453 7 V HA -0.023 4.097 4.120 -0.001 0.000 0.247 7 V C 2.472 178.559 176.094 -0.012 0.000 1.048 7 V CA 1.379 63.669 62.300 -0.017 0.000 1.049 7 V CB -0.781 31.030 31.823 -0.020 0.000 0.672 7 V HN 0.452 nan 8.190 nan 0.000 0.457 8 L N -0.069 121.136 121.223 -0.030 0.000 2.083 8 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 8 L C 2.576 179.445 176.870 -0.002 0.000 1.083 8 L CA 1.871 56.695 54.840 -0.026 0.000 0.752 8 L CB -0.577 41.423 42.059 -0.097 0.000 0.899 8 L HN 0.316 nan 8.230 nan 0.000 0.433 9 K N -0.123 120.264 120.400 -0.021 0.000 2.025 9 K HA -0.244 4.075 4.320 -0.001 0.000 0.207 9 K C 2.249 178.867 176.600 0.030 0.000 1.049 9 K CA 1.382 57.676 56.287 0.012 0.000 0.933 9 K CB -0.090 32.403 32.500 -0.013 0.000 0.714 9 K HN 0.227 nan 8.250 nan 0.000 0.438 10 Q N 0.905 120.714 119.800 0.016 0.000 2.030 10 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 10 Q C 2.096 178.116 176.000 0.033 0.000 0.986 10 Q CA 1.893 57.707 55.803 0.019 0.000 0.843 10 Q CB -0.160 28.584 28.738 0.010 0.000 0.904 10 Q HN 0.443 nan 8.270 nan 0.000 0.420 11 I N 0.347 120.941 120.570 0.040 0.000 2.179 11 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 11 I C 2.872 179.049 176.117 0.101 0.000 1.088 11 I CA 1.386 62.722 61.300 0.061 0.000 1.357 11 I CB -0.441 37.597 38.000 0.064 0.000 1.051 11 I HN 0.239 nan 8.210 nan 0.000 0.409 12 R N 1.061 121.630 120.500 0.115 0.000 2.083 12 R HA -0.238 4.101 4.340 -0.001 0.000 0.237 12 R C 2.286 178.667 176.300 0.135 0.000 1.137 12 R CA 1.892 58.101 56.100 0.181 0.000 0.951 12 R CB -0.178 30.211 30.300 0.149 0.000 0.851 12 R HN 0.449 nan 8.270 nan 0.000 0.434 13 Q N -0.403 119.442 119.800 0.076 0.000 2.172 13 Q HA -0.183 4.156 4.340 -0.001 0.000 0.200 13 Q C 1.922 177.920 176.000 -0.002 0.000 0.964 13 Q CA 1.348 57.171 55.803 0.033 0.000 0.855 13 Q CB -0.021 28.739 28.738 0.037 0.000 0.918 13 Q HN 0.310 nan 8.270 nan 0.000 0.444 14 E N 1.434 121.640 120.200 0.010 0.000 2.118 14 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 14 E C 1.353 177.924 176.600 -0.049 0.000 0.992 14 E CA 1.138 57.533 56.400 -0.009 0.000 0.804 14 E CB -0.102 29.604 29.700 0.010 0.000 0.741 14 E HN 0.330 nan 8.360 nan 0.000 0.458 15 L N 0.343 121.528 121.223 -0.062 0.000 2.611 15 L HA 0.209 4.548 4.340 -0.001 0.000 0.229 15 L C 0.554 177.177 176.870 -0.413 0.000 1.137 15 L CA 0.175 54.890 54.840 -0.209 0.000 0.901 15 L CB -0.743 41.218 42.059 -0.164 0.000 1.098 15 L HN 0.258 nan 8.230 nan 0.000 0.456 16 N N 0.083 118.634 118.700 -0.249 0.000 2.738 16 N HA -0.236 4.504 4.740 -0.001 0.000 0.249 16 N C -0.889 174.374 175.510 -0.411 0.000 1.047 16 N CA 0.051 52.934 53.050 -0.278 0.000 0.707 16 N CB -0.461 37.873 38.487 -0.255 0.000 0.937 16 N HN 0.218 nan 8.380 nan 0.000 0.545 17 Y N 0.143 120.321 120.300 -0.203 0.000 2.419 17 Y HA 0.429 4.978 4.550 -0.001 0.000 0.328 17 Y C 0.834 176.584 175.900 -0.249 0.000 1.162 17 Y CA -0.456 57.503 58.100 -0.234 0.000 1.174 17 Y CB 0.914 39.311 38.460 -0.104 0.000 1.228 17 Y HN 0.141 nan 8.280 nan 0.000 0.473 18 H N 1.816 120.982 119.070 0.160 0.000 2.472 18 H HA 0.185 4.740 4.556 -0.001 0.000 0.335 18 H C 0.612 175.939 175.328 -0.002 0.000 1.136 18 H CA -0.356 55.732 56.048 0.067 0.000 1.264 18 H CB 1.489 31.272 29.762 0.034 0.000 1.486 18 H HN 0.773 nan 8.280 nan 0.000 0.517 19 Q N 1.201 121.100 119.800 0.165 0.000 2.197 19 Q HA -0.189 4.151 4.340 -0.001 0.000 0.211 19 Q C 1.703 177.567 176.000 -0.227 0.000 0.993 19 Q CA 1.720 57.554 55.803 0.051 0.000 0.883 19 Q CB -0.141 28.781 28.738 0.307 0.000 0.916 19 Q HN 0.502 nan 8.270 nan 0.000 0.418 20 I N 1.702 122.129 120.570 -0.238 0.000 2.194 20 I HA -0.282 3.888 4.170 -0.001 0.000 0.246 20 I C 1.751 177.532 176.117 -0.561 0.000 1.093 20 I CA 1.532 62.425 61.300 -0.677 0.000 1.355 20 I CB -0.598 37.236 38.000 -0.277 0.000 1.046 20 I HN 0.128 nan 8.210 nan 0.000 0.413 21 D N 0.187 120.425 120.400 -0.269 0.000 2.218 21 D HA -0.125 4.514 4.640 -0.001 0.000 0.204 21 D C 2.194 178.315 176.300 -0.299 0.000 0.976 21 D CA 1.042 54.907 54.000 -0.226 0.000 0.853 21 D CB 0.067 40.795 40.800 -0.120 0.000 0.939 21 D HN 0.257 nan 8.370 nan 0.000 0.481 22 L N 0.072 121.072 121.223 -0.371 0.000 2.130 22 L HA -0.082 4.258 4.340 -0.001 0.000 0.200 22 L C 2.346 179.150 176.870 -0.111 0.000 1.075 22 L CA 1.056 55.723 54.840 -0.288 0.000 0.768 22 L CB -1.104 40.641 42.059 -0.523 0.000 0.933 22 L HN 0.171 nan 8.230 nan 0.000 0.451 23 Y N -0.224 119.867 120.300 -0.349 0.000 2.490 23 Y HA 0.167 4.716 4.550 -0.001 0.000 0.281 23 Y C 1.428 177.321 175.900 -0.012 0.000 1.174 23 Y CA -0.511 57.552 58.100 -0.062 0.000 1.295 23 Y CB -1.041 37.349 38.460 -0.117 0.000 1.062 23 Y HN 0.136 nan 8.280 nan 0.000 0.522 24 S N 1.020 116.476 115.700 -0.407 0.000 2.519 24 S HA 0.396 4.865 4.470 -0.001 0.000 0.310 24 S C 1.152 175.711 174.600 -0.069 0.000 1.201 24 S CA 0.146 58.192 58.200 -0.257 0.000 1.179 24 S CB -0.261 62.765 63.200 -0.290 0.000 1.104 24 S HN 1.296 nan 8.310 nan 0.000 0.527 25 G N 2.814 111.621 108.800 0.011 0.000 2.141 25 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.231 25 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.231 25 G C -0.095 174.825 174.900 0.034 0.000 0.984 25 G CA 0.091 45.201 45.100 0.018 0.000 0.660 25 G HN 0.741 nan 8.290 nan 0.000 0.525 29 K N 1.158 121.214 120.400 -0.573 0.000 2.026 29 K HA -0.092 4.228 4.320 -0.001 0.000 0.208 29 K C 2.046 178.439 176.600 -0.346 0.000 1.048 29 K CA 2.387 58.164 56.287 -0.850 0.000 0.929 29 K CB -0.688 31.576 32.500 -0.394 0.000 0.713 29 K HN 0.717 nan 8.250 nan 0.000 0.439 30 S N 0.170 115.763 115.700 -0.179 0.000 2.382 30 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 30 S C 2.035 176.589 174.600 -0.076 0.000 1.027 30 S CA 1.348 59.492 58.200 -0.093 0.000 0.991 30 S CB -0.607 62.560 63.200 -0.056 0.000 0.823 30 S HN 0.150 nan 8.310 nan 0.000 0.469 31 V N 0.619 120.491 119.914 -0.069 0.000 2.323 31 V HA -0.096 4.023 4.120 -0.001 0.000 0.244 31 V C 2.221 178.304 176.094 -0.018 0.000 1.041 31 V CA 1.794 64.079 62.300 -0.025 0.000 1.025 31 V CB -1.044 30.790 31.823 0.018 0.000 0.656 31 V HN 0.582 nan 8.190 nan 0.000 0.451 32 Y N 0.338 120.549 120.300 -0.148 0.000 2.256 32 Y HA -0.221 4.329 4.550 -0.001 0.000 0.288 32 Y C 2.317 178.145 175.900 -0.121 0.000 1.155 32 Y CA 1.412 59.440 58.100 -0.121 0.000 1.203 32 Y CB 0.014 38.366 38.460 -0.180 0.000 0.980 32 Y HN 0.116 nan 8.280 nan 0.000 0.530 33 I N 0.478 121.000 120.570 -0.080 0.000 2.226 33 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 33 I C 2.118 178.150 176.117 -0.143 0.000 1.100 33 I CA 1.575 62.819 61.300 -0.093 0.000 1.374 33 I CB -1.116 36.857 38.000 -0.046 0.000 1.057 33 I HN 0.278 nan 8.210 nan 0.000 0.413 34 K N 0.447 120.778 120.400 -0.114 0.000 2.097 34 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 34 K C 2.135 178.657 176.600 -0.131 0.000 1.049 34 K CA 1.055 57.285 56.287 -0.095 0.000 0.933 34 K CB -0.202 32.261 32.500 -0.061 0.000 0.717 34 K HN 0.149 nan 8.250 nan 0.000 0.442 35 V N 1.955 121.751 119.914 -0.198 0.000 2.343 35 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 35 V C 1.906 177.824 176.094 -0.294 0.000 1.051 35 V CA 1.761 63.920 62.300 -0.235 0.000 1.036 35 V CB -0.374 31.270 31.823 -0.298 0.000 0.654 35 V HN 0.334 nan 8.190 nan 0.000 0.451 36 E N -0.010 119.945 120.200 -0.408 0.000 2.358 36 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 36 E C 1.986 178.496 176.600 -0.151 0.000 1.010 36 E CA 0.920 57.138 56.400 -0.304 0.000 0.856 36 E CB -0.088 29.423 29.700 -0.315 0.000 0.795 36 E HN 0.592 nan 8.360 nan 0.000 0.504 37 A N 0.996 123.743 122.820 -0.122 0.000 2.275 37 A HA 0.034 4.353 4.320 -0.001 0.000 0.212 37 A C -0.178 177.380 177.584 -0.044 0.000 1.201 37 A CA 0.246 52.243 52.037 -0.066 0.000 0.843 37 A CB 0.045 19.012 19.000 -0.054 0.000 0.873 37 A HN 0.167 nan 8.150 nan 0.000 0.492 38 D N -0.878 119.489 120.400 -0.054 0.000 2.775 38 D HA -0.147 4.493 4.640 -0.001 0.000 0.235 38 D C 0.829 177.116 176.300 -0.021 0.000 1.120 38 D CA 1.017 55.005 54.000 -0.020 0.000 0.708 38 D CB -1.720 39.096 40.800 0.027 0.000 1.084 38 D HN 0.593 nan 8.370 nan 0.000 0.434 39 S N -1.179 114.497 115.700 -0.040 0.000 2.559 39 S HA 0.132 4.601 4.470 -0.001 0.000 0.226 39 S C 0.699 175.273 174.600 -0.042 0.000 1.000 39 S CA -0.506 57.671 58.200 -0.038 0.000 0.948 39 S CB 0.837 64.016 63.200 -0.036 0.000 0.870 39 S HN 0.411 nan 8.310 nan 0.000 0.497 40 R N 2.094 122.567 120.500 -0.045 0.000 2.515 40 R HA 0.440 4.780 4.340 -0.001 0.000 0.291 40 R C -3.145 173.138 176.300 -0.029 0.000 1.046 40 R CA -1.585 54.494 56.100 -0.036 0.000 0.914 40 R CB 1.544 31.826 30.300 -0.029 0.000 1.191 40 R HN 0.105 nan 8.270 nan 0.000 0.435 41 P HA 0.078 nan 4.420 nan 0.000 0.270 41 P C -0.569 176.739 177.300 0.013 0.000 1.223 41 P CA -0.216 62.871 63.100 -0.022 0.000 0.785 41 P CB 1.074 32.748 31.700 -0.042 0.000 0.923 42 I N 0.679 121.270 120.570 0.035 0.000 2.474 42 I HA 0.228 4.398 4.170 -0.001 0.000 0.294 42 I C 0.418 176.567 176.117 0.054 0.000 1.005 42 I CA -0.717 60.627 61.300 0.073 0.000 1.113 42 I CB 1.881 39.959 38.000 0.129 0.000 1.289 42 I HN 0.478 nan 8.210 nan 0.000 0.436 43 S N 5.203 120.927 115.700 0.040 0.000 2.593 43 S HA 0.160 4.629 4.470 -0.001 0.000 0.269 43 S C 1.038 175.662 174.600 0.040 0.000 1.334 43 S CA -0.655 57.559 58.200 0.023 0.000 1.015 43 S CB 1.703 64.902 63.200 -0.001 0.000 0.912 43 S HN 0.544 nan 8.310 nan 0.000 0.541 44 V N 1.570 121.512 119.914 0.047 0.000 2.407 44 V HA -0.131 3.988 4.120 -0.001 0.000 0.248 44 V C 2.732 178.855 176.094 0.049 0.000 1.055 44 V CA 2.286 64.643 62.300 0.094 0.000 1.049 44 V CB -1.224 30.634 31.823 0.058 0.000 0.662 44 V HN 1.043 nan 8.190 nan 0.000 0.455 45 E N 0.116 120.303 120.200 -0.022 0.000 2.106 45 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 45 E C 2.177 178.707 176.600 -0.116 0.000 0.984 45 E CA 1.333 57.691 56.400 -0.070 0.000 0.806 45 E CB -0.003 29.654 29.700 -0.071 0.000 0.750 45 E HN 0.719 nan 8.360 nan 0.000 0.458 46 E N 0.259 120.373 120.200 -0.143 0.000 2.072 46 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 46 E C 2.144 178.480 176.600 -0.440 0.000 0.985 46 E CA 0.853 57.035 56.400 -0.364 0.000 0.801 46 E CB -0.091 29.459 29.700 -0.250 0.000 0.750 46 E HN 0.204 nan 8.360 nan 0.000 0.452 47 L N 0.769 121.967 121.223 -0.042 0.000 2.141 47 L HA -0.106 4.234 4.340 -0.001 0.000 0.209 47 L C 2.294 179.299 176.870 0.226 0.000 1.094 47 L CA 1.577 56.511 54.840 0.156 0.000 0.763 47 L CB -0.418 41.735 42.059 0.156 0.000 0.908 47 L HN -0.031 nan 8.230 nan 0.000 0.437 48 S N -0.972 114.857 115.700 0.215 0.000 2.383 48 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 48 S C 2.043 176.668 174.600 0.042 0.000 1.026 48 S CA 1.281 59.579 58.200 0.163 0.000 0.981 48 S CB -0.134 63.015 63.200 -0.085 0.000 0.818 48 S HN 0.556 nan 8.310 nan 0.000 0.472 49 K N -0.282 120.064 120.400 -0.089 0.000 2.062 49 K HA 0.019 4.338 4.320 -0.001 0.000 0.205 49 K C 1.727 178.310 176.600 -0.028 0.000 1.051 49 K CA 1.319 57.529 56.287 -0.128 0.000 0.941 49 K CB -0.317 32.024 32.500 -0.265 0.000 0.719 49 K HN 0.348 nan 8.250 nan 0.000 0.440 50 F N 1.234 121.220 119.950 0.061 0.000 2.171 50 F HA -0.157 4.370 4.527 -0.001 0.000 0.300 50 F C 2.764 178.581 175.800 0.029 0.000 1.090 50 F CA 0.918 58.947 58.000 0.049 0.000 1.293 50 F CB -1.117 37.944 39.000 0.102 0.000 1.013 50 F HN -0.001 nan 8.300 nan 0.000 0.486 51 S N -0.514 115.332 115.700 0.243 0.000 2.383 51 S HA -0.242 4.227 4.470 -0.001 0.000 0.229 51 S C 2.126 176.798 174.600 0.119 0.000 1.030 51 S CA 1.641 59.945 58.200 0.173 0.000 1.002 51 S CB -0.351 62.988 63.200 0.231 0.000 0.829 51 S HN 0.540 nan 8.310 nan 0.000 0.467 52 E N -0.186 120.068 120.200 0.089 0.000 2.158 52 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 52 E C 2.280 178.893 176.600 0.021 0.000 0.982 52 E CA 0.312 56.742 56.400 0.049 0.000 0.823 52 E CB 0.045 29.758 29.700 0.022 0.000 0.766 52 E HN 0.368 nan 8.360 nan 0.000 0.468 53 R N 0.253 120.755 120.500 0.004 0.000 2.073 53 R HA -0.056 4.284 4.340 -0.001 0.000 0.229 53 R C 2.438 178.628 176.300 -0.183 0.000 1.120 53 R CA 0.670 56.710 56.100 -0.101 0.000 0.967 53 R CB -0.493 29.742 30.300 -0.107 0.000 0.862 53 R HN 0.293 nan 8.270 nan 0.000 0.436 54 L N -0.315 120.868 121.223 -0.067 0.000 2.291 54 L HA 0.036 4.376 4.340 -0.001 0.000 0.214 54 L C 1.438 178.380 176.870 0.120 0.000 1.120 54 L CA 0.948 55.800 54.840 0.020 0.000 0.799 54 L CB -0.417 41.688 42.059 0.077 0.000 0.925 54 L HN 0.436 nan 8.230 nan 0.000 0.446 55 G N -0.015 108.836 108.800 0.085 0.000 2.162 55 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 55 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 55 G C 0.185 175.141 174.900 0.094 0.000 0.976 55 G CA 0.211 45.367 45.100 0.094 0.000 0.655 55 G HN 0.152 nan 8.290 nan 0.000 0.533 56 V N 1.205 121.177 119.914 0.097 0.000 2.532 56 V HA 0.398 4.518 4.120 -0.001 0.000 0.295 56 V C 0.497 176.652 176.094 0.102 0.000 1.041 56 V CA -1.307 61.048 62.300 0.091 0.000 0.926 56 V CB 1.657 33.529 31.823 0.082 0.000 0.992 56 V HN 0.313 nan 8.190 nan 0.000 0.457 57 N N 2.425 121.192 118.700 0.113 0.000 2.468 57 N HA 0.030 4.769 4.740 -0.001 0.000 0.265 57 N C 0.845 176.453 175.510 0.164 0.000 1.199 57 N CA 0.101 53.245 53.050 0.156 0.000 0.928 57 N CB 0.714 39.307 38.487 0.177 0.000 1.059 57 N HN 0.760 nan 8.380 nan 0.000 0.467 58 F N 2.861 122.814 119.950 0.005 0.000 2.063 58 F HA -0.324 4.203 4.527 -0.001 0.000 0.297 58 F C 1.561 177.289 175.800 -0.119 0.000 1.099 58 F CA 1.849 59.784 58.000 -0.108 0.000 1.220 58 F CB -0.253 38.586 39.000 -0.268 0.000 0.972 58 F HN 0.495 nan 8.300 nan 0.000 0.487 59 F N 0.229 120.335 119.950 0.259 0.000 2.234 59 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 59 F C 2.559 178.374 175.800 0.025 0.000 1.087 59 F CA 1.525 59.606 58.000 0.136 0.000 1.340 59 F CB -0.617 38.495 39.000 0.187 0.000 1.031 59 F HN 0.097 nan 8.300 nan 0.000 0.500 60 E N 0.864 121.184 120.200 0.200 0.000 2.072 60 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 60 E C 2.293 178.914 176.600 0.035 0.000 0.985 60 E CA 1.069 57.536 56.400 0.111 0.000 0.801 60 E CB -0.139 29.621 29.700 0.099 0.000 0.750 60 E HN 0.411 nan 8.360 nan 0.000 0.452 61 I N 0.976 121.532 120.570 -0.023 0.000 2.226 61 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 61 I C 2.423 178.476 176.117 -0.107 0.000 1.100 61 I CA 0.885 62.140 61.300 -0.075 0.000 1.374 61 I CB -0.186 37.736 38.000 -0.130 0.000 1.057 61 I HN 0.220 nan 8.210 nan 0.000 0.413 62 L N 0.320 121.439 121.223 -0.172 0.000 2.046 62 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 62 L C 2.293 179.148 176.870 -0.025 0.000 1.077 62 L CA 1.322 56.084 54.840 -0.130 0.000 0.747 62 L CB -0.687 41.283 42.059 -0.147 0.000 0.896 62 L HN 0.341 nan 8.230 nan 0.000 0.432 63 N N 0.113 118.826 118.700 0.023 0.000 2.244 63 N HA -0.127 4.613 4.740 -0.001 0.000 0.183 63 N C 1.910 177.426 175.510 0.010 0.000 1.016 63 N CA 1.001 54.071 53.050 0.034 0.000 0.866 63 N CB -0.090 38.432 38.487 0.060 0.000 0.980 63 N HN 0.324 nan 8.380 nan 0.000 0.430 64 R N 0.575 121.076 120.500 0.002 0.000 2.115 64 R HA 0.096 4.435 4.340 -0.001 0.000 0.230 64 R C 1.763 178.052 176.300 -0.018 0.000 1.111 64 R CA 0.947 57.045 56.100 -0.004 0.000 0.976 64 R CB -0.102 30.197 30.300 -0.002 0.000 0.870 64 R HN 0.096 nan 8.270 nan 0.000 0.445 65 A N 0.804 123.608 122.820 -0.026 0.000 2.239 65 A HA 0.258 4.578 4.320 -0.001 0.000 0.209 65 A C 0.820 178.378 177.584 -0.043 0.000 1.171 65 A CA 0.853 52.871 52.037 -0.033 0.000 0.768 65 A CB -0.321 18.659 19.000 -0.033 0.000 0.790 65 A HN 0.453 nan 8.150 nan 0.000 0.478 72 V N 4.203 124.114 119.914 -0.005 0.000 2.220 72 V HA -0.098 4.022 4.120 -0.001 0.000 0.250 72 V C 0.747 176.860 176.094 0.031 0.000 1.053 72 V CA 3.189 65.487 62.300 -0.005 0.000 1.019 72 V CB -1.510 30.321 31.823 0.013 0.000 0.646 72 V HN 0.929 nan 8.190 nan 0.000 0.455 73 N N -0.583 118.145 118.700 0.047 0.000 2.434 73 N HA 0.104 4.843 4.740 -0.001 0.000 0.266 73 N C 0.774 176.313 175.510 0.048 0.000 1.223 73 N CA 0.339 53.425 53.050 0.060 0.000 0.972 73 N CB 0.412 38.938 38.487 0.064 0.000 1.207 73 N HN 0.523 nan 8.380 nan 0.000 0.525 74 E N -0.455 119.786 120.200 0.068 0.000 2.130 74 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 74 E C 0.868 177.502 176.600 0.057 0.000 0.998 74 E CA 2.024 58.474 56.400 0.084 0.000 0.806 74 E CB -0.267 29.509 29.700 0.127 0.000 0.738 74 E HN 0.734 nan 8.360 nan 0.000 0.459 75 T N -0.573 113.978 114.554 -0.005 0.000 2.746 75 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 75 T C 1.684 176.320 174.700 -0.106 0.000 1.039 75 T CA 1.095 63.082 62.100 -0.187 0.000 1.142 75 T CB -0.532 68.189 68.868 -0.245 0.000 0.866 75 T HN 0.430 nan 8.240 nan 0.000 0.444 76 G N 1.601 110.379 108.800 -0.036 0.000 2.422 76 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 76 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 76 G C 1.622 176.523 174.900 0.003 0.000 1.146 76 G CA 0.516 45.608 45.100 -0.013 0.000 0.769 76 G HN 0.417 nan 8.290 nan 0.000 0.547 77 K N 0.187 120.598 120.400 0.018 0.000 2.057 77 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 77 K C 2.375 179.005 176.600 0.051 0.000 1.050 77 K CA 1.019 57.328 56.287 0.036 0.000 0.935 77 K CB -0.076 32.453 32.500 0.049 0.000 0.715 77 K HN 0.192 nan 8.250 nan 0.000 0.439 78 E N 0.984 121.219 120.200 0.059 0.000 2.153 78 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 78 E C 1.876 178.525 176.600 0.081 0.000 0.988 78 E CA 0.857 57.320 56.400 0.105 0.000 0.811 78 E CB 0.088 29.868 29.700 0.133 0.000 0.746 78 E HN 0.183 nan 8.360 nan 0.000 0.466 79 K N 0.461 120.875 120.400 0.024 0.000 2.025 79 K HA -0.056 4.264 4.320 -0.001 0.000 0.207 79 K C 2.145 178.752 176.600 0.012 0.000 1.049 79 K CA 0.454 56.748 56.287 0.012 0.000 0.933 79 K CB -0.194 32.302 32.500 -0.007 0.000 0.714 79 K HN 0.133 nan 8.250 nan 0.000 0.438 80 L N 0.906 122.139 121.223 0.017 0.000 2.083 80 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 80 L C 2.425 179.307 176.870 0.020 0.000 1.083 80 L CA 0.925 55.774 54.840 0.015 0.000 0.752 80 L CB -1.109 40.961 42.059 0.017 0.000 0.899 80 L HN 0.168 nan 8.230 nan 0.000 0.433 81 L N 0.048 121.293 121.223 0.037 0.000 2.349 81 L HA -0.180 4.160 4.340 -0.001 0.000 0.220 81 L C 2.296 179.169 176.870 0.006 0.000 1.130 81 L CA 1.427 56.294 54.840 0.046 0.000 0.791 81 L CB -0.447 41.669 42.059 0.094 0.000 0.918 81 L HN 0.122 nan 8.230 nan 0.000 0.444 82 I N -0.975 119.574 120.570 -0.034 0.000 2.202 82 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 82 I C 2.574 178.671 176.117 -0.033 0.000 1.091 82 I CA 1.379 62.606 61.300 -0.123 0.000 1.368 82 I CB -0.499 37.417 38.000 -0.140 0.000 1.058 82 I HN 0.490 nan 8.210 nan 0.000 0.410 83 S N 1.003 116.705 115.700 0.003 0.000 2.383 83 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 83 S C 1.949 176.616 174.600 0.112 0.000 1.030 83 S CA 1.059 59.297 58.200 0.063 0.000 1.002 83 S CB -0.433 62.788 63.200 0.036 0.000 0.829 83 S HN 0.390 nan 8.310 nan 0.000 0.467 84 K N 0.693 121.131 120.400 0.063 0.000 2.148 84 K HA 0.155 4.475 4.320 -0.001 0.000 0.204 84 K C 1.977 178.614 176.600 0.061 0.000 1.050 84 K CA 1.392 57.713 56.287 0.056 0.000 0.942 84 K CB -0.317 32.208 32.500 0.040 0.000 0.724 84 K HN 0.474 nan 8.250 nan 0.000 0.446 85 I N -0.045 120.564 120.570 0.065 0.000 2.716 85 I HA -0.174 3.995 4.170 -0.001 0.000 0.259 85 I C 1.998 178.204 176.117 0.148 0.000 1.172 85 I CA 0.464 61.810 61.300 0.078 0.000 1.478 85 I CB -0.074 37.938 38.000 0.019 0.000 1.104 85 I HN 0.048 nan 8.210 nan 0.000 0.439 86 F N 2.138 122.112 119.950 0.040 0.000 2.186 86 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 86 F C 2.636 178.548 175.800 0.187 0.000 1.090 86 F CA 2.000 60.082 58.000 0.137 0.000 1.307 86 F CB -0.469 38.552 39.000 0.034 0.000 1.019 86 F HN 0.095 nan 8.300 nan 0.000 0.489 87 T N -2.971 111.564 114.554 -0.031 0.000 3.054 87 T HA 0.060 4.409 4.350 -0.001 0.000 0.259 87 T C 0.802 175.415 174.700 -0.146 0.000 1.092 87 T CA 0.449 62.464 62.100 -0.141 0.000 1.121 87 T CB -0.631 68.220 68.868 -0.028 0.000 0.912 87 T HN 0.335 nan 8.240 nan 0.000 0.489 88 N N 2.215 120.857 118.700 -0.097 0.000 2.990 88 N HA 0.245 4.984 4.740 -0.001 0.000 0.288 88 N C -2.426 173.011 175.510 -0.122 0.000 1.624 88 N CA -1.584 51.403 53.050 -0.105 0.000 0.961 88 N CB 1.581 40.046 38.487 -0.036 0.000 1.259 88 N HN 0.188 nan 8.380 nan 0.000 0.489 89 P HA -0.232 nan 4.420 nan 0.000 0.218 89 P C 0.702 177.942 177.300 -0.100 0.000 1.150 89 P CA 1.451 64.350 63.100 -0.334 0.000 0.841 89 P CB 0.064 31.238 31.700 -0.878 0.000 0.784 90 D N -1.312 119.030 120.400 -0.097 0.000 2.350 90 D HA -0.130 4.509 4.640 -0.001 0.000 0.216 90 D C 1.492 177.826 176.300 0.057 0.000 0.968 90 D CA 0.681 54.670 54.000 -0.018 0.000 0.894 90 D CB -0.996 39.781 40.800 -0.038 0.000 0.909 90 D HN 0.194 nan 8.370 nan 0.000 0.520 91 L N -1.028 120.241 121.223 0.077 0.000 2.558 91 L HA 0.134 4.473 4.340 -0.001 0.000 0.225 91 L C 1.575 178.558 176.870 0.189 0.000 1.128 91 L CA -0.315 54.591 54.840 0.109 0.000 0.868 91 L CB -0.275 41.833 42.059 0.083 0.000 1.006 91 L HN 0.028 nan 8.230 nan 0.000 0.454 92 F N 1.768 121.769 119.950 0.084 0.000 2.005 92 F HA -0.351 4.176 4.527 -0.001 0.000 0.297 92 F C 2.301 178.238 175.800 0.228 0.000 1.175 92 F CA 2.215 60.315 58.000 0.166 0.000 1.192 92 F CB -0.233 38.816 39.000 0.081 0.000 0.953 92 F HN 0.139 nan 8.300 nan 0.000 0.504 93 D N 0.466 121.086 120.400 0.366 0.000 2.268 93 D HA -0.251 4.388 4.640 -0.001 0.000 0.189 93 D C 2.119 178.491 176.300 0.119 0.000 1.010 93 D CA 2.069 56.219 54.000 0.250 0.000 0.862 93 D CB -0.447 40.502 40.800 0.248 0.000 0.943 93 D HN 0.304 nan 8.370 nan 0.000 0.451 94 K N 0.459 120.918 120.400 0.099 0.000 2.103 94 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 94 K C 1.852 178.469 176.600 0.029 0.000 1.048 94 K CA 0.871 57.194 56.287 0.059 0.000 0.930 94 K CB -0.629 31.907 32.500 0.061 0.000 0.716 94 K HN 0.284 nan 8.250 nan 0.000 0.444 95 N N -0.206 118.523 118.700 0.048 0.000 2.376 95 N HA -0.042 4.697 4.740 -0.001 0.000 0.177 95 N C 1.426 176.841 175.510 -0.158 0.000 1.024 95 N CA 0.133 53.208 53.050 0.041 0.000 0.893 95 N CB -0.097 38.522 38.487 0.221 0.000 0.980 95 N HN 0.026 nan 8.380 nan 0.000 0.439 96 F N 1.972 121.661 119.950 -0.435 0.000 2.259 96 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 96 F C 2.025 177.624 175.800 -0.335 0.000 1.088 96 F CA 1.182 58.780 58.000 -0.670 0.000 1.358 96 F CB -0.084 38.442 39.000 -0.790 0.000 1.040 96 F HN 0.015 nan 8.300 nan 0.000 0.505 97 Q N -0.274 119.399 119.800 -0.211 0.000 2.170 97 Q HA -0.208 4.132 4.340 -0.001 0.000 0.203 97 Q C 2.320 178.178 176.000 -0.237 0.000 0.976 97 Q CA 1.540 57.221 55.803 -0.204 0.000 0.858 97 Q CB -0.262 28.437 28.738 -0.065 0.000 0.907 97 Q HN 0.415 nan 8.270 nan 0.000 0.433 98 R N 0.184 120.561 120.500 -0.206 0.000 2.100 98 R HA -0.051 4.288 4.340 -0.001 0.000 0.220 98 R C 1.917 178.081 176.300 -0.227 0.000 1.091 98 R CA 0.607 56.606 56.100 -0.170 0.000 0.986 98 R CB 0.244 30.490 30.300 -0.090 0.000 0.888 98 R HN 0.156 nan 8.270 nan 0.000 0.444 99 I N 1.242 121.622 120.570 -0.318 0.000 2.277 99 I HA -0.156 4.013 4.170 -0.001 0.000 0.243 99 I C 2.435 178.352 176.117 -0.334 0.000 1.094 99 I CA 0.964 62.087 61.300 -0.294 0.000 1.393 99 I CB -1.266 36.489 38.000 -0.407 0.000 1.078 99 I HN 0.291 nan 8.210 nan 0.000 0.417 100 E N 1.543 121.402 120.200 -0.568 0.000 2.108 100 E HA -0.234 4.115 4.350 -0.001 0.000 0.203 100 E C -0.526 175.835 176.600 -0.398 0.000 1.022 100 E CA 2.130 58.193 56.400 -0.561 0.000 0.823 100 E CB -1.128 28.032 29.700 -0.899 0.000 0.744 100 E HN 0.261 nan 8.360 nan 0.000 0.456 101 P HA -0.063 nan 4.420 nan 0.000 0.223 101 P C 0.612 177.768 177.300 -0.239 0.000 1.151 101 P CA 1.481 64.435 63.100 -0.243 0.000 0.787 101 P CB 0.004 31.582 31.700 -0.202 0.000 0.788 102 K N -0.344 119.892 120.400 -0.274 0.000 2.374 102 K HA 0.100 4.420 4.320 -0.001 0.000 0.196 102 K C 1.819 178.279 176.600 -0.232 0.000 1.023 102 K CA -0.114 55.977 56.287 -0.327 0.000 1.103 102 K CB -0.037 32.142 32.500 -0.535 0.000 0.848 102 K HN 0.145 nan 8.250 nan 0.000 0.528 103 R N 0.852 121.248 120.500 -0.174 0.000 2.261 103 R HA -0.127 4.213 4.340 -0.001 0.000 0.236 103 R C 1.102 177.498 176.300 0.160 0.000 1.141 103 R CA 1.281 57.360 56.100 -0.034 0.000 1.001 103 R CB -0.438 29.570 30.300 -0.485 0.000 0.866 103 R HN 0.186 nan 8.270 nan 0.000 0.468 104 L N 0.772 122.012 121.223 0.028 0.000 2.808 104 L HA 0.196 4.535 4.340 -0.001 0.000 0.246 104 L C 1.116 178.018 176.870 0.052 0.000 1.153 104 L CA -0.142 54.731 54.840 0.055 0.000 0.956 104 L CB 0.569 42.608 42.059 -0.035 0.000 1.270 104 L HN 0.112 nan 8.230 nan 0.000 0.528 105 T N -0.097 114.468 114.554 0.017 0.000 2.720 105 T HA -0.104 4.245 4.350 -0.001 0.000 0.268 105 T C 0.942 175.718 174.700 0.127 0.000 1.037 105 T CA 1.592 63.694 62.100 0.003 0.000 1.144 105 T CB -0.068 68.695 68.868 -0.176 0.000 0.864 105 T HN 0.560 nan 8.240 nan 0.000 0.444 106 S N -1.545 114.298 115.700 0.237 0.000 2.636 106 S HA 0.455 4.924 4.470 -0.001 0.000 0.268 106 S C 0.451 175.192 174.600 0.235 0.000 1.159 106 S CA -0.916 57.406 58.200 0.203 0.000 0.815 106 S CB 0.599 63.929 63.200 0.217 0.000 1.130 106 S HN 0.045 nan 8.310 nan 0.000 0.471 107 L N 1.041 122.367 121.223 0.171 0.000 2.131 107 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 107 L C 2.749 179.777 176.870 0.264 0.000 1.092 107 L CA 1.106 56.081 54.840 0.225 0.000 0.759 107 L CB -0.523 41.644 42.059 0.180 0.000 0.903 107 L HN 0.669 nan 8.230 nan 0.000 0.435 108 Q N -0.640 119.259 119.800 0.165 0.000 2.050 108 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 108 Q C 2.192 178.239 176.000 0.078 0.000 0.980 108 Q CA 1.796 57.644 55.803 0.075 0.000 0.840 108 Q CB -0.495 28.211 28.738 -0.053 0.000 0.898 108 Q HN 0.482 nan 8.270 nan 0.000 0.424 109 Y N -0.359 120.047 120.300 0.177 0.000 2.224 109 Y HA -0.202 4.347 4.550 -0.001 0.000 0.289 109 Y C 2.074 178.133 175.900 0.266 0.000 1.146 109 Y CA 0.938 59.148 58.100 0.182 0.000 1.182 109 Y CB -0.452 38.085 38.460 0.129 0.000 0.983 109 Y HN 0.088 nan 8.280 nan 0.000 0.524 110 F N -0.518 119.613 119.950 0.302 0.000 2.186 110 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 110 F C 2.673 178.688 175.800 0.357 0.000 1.090 110 F CA 1.537 59.727 58.000 0.318 0.000 1.307 110 F CB -0.721 38.432 39.000 0.256 0.000 1.019 110 F HN -0.053 nan 8.300 nan 0.000 0.489 111 S N 0.364 116.231 115.700 0.279 0.000 2.356 111 S HA -0.167 4.303 4.470 -0.001 0.000 0.223 111 S C 2.209 176.870 174.600 0.102 0.000 1.032 111 S CA 1.663 59.951 58.200 0.147 0.000 1.005 111 S CB -0.549 62.750 63.200 0.164 0.000 0.867 111 S HN 0.416 nan 8.310 nan 0.000 0.449 112 I N 0.383 121.048 120.570 0.159 0.000 2.163 112 I HA -0.184 3.985 4.170 -0.001 0.000 0.243 112 I C 2.327 178.639 176.117 0.325 0.000 1.085 112 I CA 1.861 63.282 61.300 0.202 0.000 1.347 112 I CB -0.639 37.488 38.000 0.212 0.000 1.044 112 I HN 0.445 nan 8.210 nan 0.000 0.408 113 Y N 1.925 122.335 120.300 0.183 0.000 2.165 113 Y HA -0.230 4.319 4.550 -0.001 0.000 0.286 113 Y C 2.256 178.228 175.900 0.121 0.000 1.155 113 Y CA 1.582 59.784 58.100 0.170 0.000 1.164 113 Y CB -0.400 38.090 38.460 0.049 0.000 0.978 113 Y HN 0.030 nan 8.280 nan 0.000 0.513 114 L N -0.252 120.843 121.223 -0.213 0.000 2.201 114 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 114 L C 2.695 179.426 176.870 -0.233 0.000 1.105 114 L CA 1.014 55.645 54.840 -0.348 0.000 0.775 114 L CB -1.154 40.764 42.059 -0.237 0.000 0.913 114 L HN 0.448 nan 8.230 nan 0.000 0.440 115 G N -0.797 107.951 108.800 -0.086 0.000 2.418 115 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 115 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 115 G C 1.303 176.138 174.900 -0.109 0.000 1.158 115 G CA 0.514 45.554 45.100 -0.100 0.000 0.771 115 G HN 0.234 nan 8.290 nan 0.000 0.545 116 Y N 0.646 120.901 120.300 -0.075 0.000 2.165 116 Y HA -0.094 4.456 4.550 -0.001 0.000 0.286 116 Y C 2.855 178.702 175.900 -0.089 0.000 1.155 116 Y CA 0.745 58.857 58.100 0.020 0.000 1.164 116 Y CB -0.114 38.390 38.460 0.074 0.000 0.978 116 Y HN 0.068 nan 8.280 nan 0.000 0.513 117 I N -1.069 119.361 120.570 -0.234 0.000 2.335 117 I HA -0.311 3.859 4.170 -0.001 0.000 0.251 117 I C 2.581 178.323 176.117 -0.626 0.000 1.129 117 I CA 1.576 62.522 61.300 -0.589 0.000 1.402 117 I CB -1.543 35.848 38.000 -1.014 0.000 1.069 117 I HN 0.193 nan 8.210 nan 0.000 0.424 118 S N 0.841 116.296 115.700 -0.408 0.000 2.355 118 S HA -0.085 4.385 4.470 -0.001 0.000 0.222 118 S C 2.124 176.642 174.600 -0.137 0.000 1.031 118 S CA 0.960 58.980 58.200 -0.299 0.000 0.993 118 S CB -0.134 62.927 63.200 -0.231 0.000 0.859 118 S HN 0.352 nan 8.310 nan 0.000 0.453 119 I N 1.695 122.240 120.570 -0.041 0.000 2.286 119 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 119 I C 2.798 178.957 176.117 0.069 0.000 1.115 119 I CA 1.093 62.482 61.300 0.148 0.000 1.392 119 I CB -0.582 37.578 38.000 0.267 0.000 1.065 119 I HN 0.385 nan 8.210 nan 0.000 0.418 120 A N 0.221 122.975 122.820 -0.110 0.000 1.877 120 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 120 A C 2.136 179.674 177.584 -0.077 0.000 1.186 120 A CA 1.703 53.546 52.037 -0.324 0.000 0.620 120 A CB -1.193 17.593 19.000 -0.358 0.000 0.822 120 A HN 0.479 nan 8.150 nan 0.000 0.443 121 H N -2.738 116.237 119.070 -0.159 0.000 2.353 121 H HA -0.175 4.381 4.556 -0.001 0.000 0.300 121 H C 2.237 177.509 175.328 -0.094 0.000 1.090 121 H CA 1.372 57.348 56.048 -0.121 0.000 1.327 121 H CB -0.083 29.611 29.762 -0.113 0.000 1.383 121 H HN 0.775 nan 8.280 nan 0.000 0.508 122 H N 0.301 119.330 119.070 -0.067 0.000 2.290 122 H HA -0.180 4.375 4.556 -0.001 0.000 0.298 122 H C 0.858 175.984 175.328 -0.337 0.000 1.087 122 H CA 1.654 57.564 56.048 -0.231 0.000 1.291 122 H CB -0.224 29.349 29.762 -0.316 0.000 1.369 122 H HN 0.295 nan 8.280 nan 0.000 0.492 123 Y N 0.372 120.585 120.300 -0.145 0.000 2.495 123 Y HA 0.158 4.708 4.550 -0.001 0.000 0.293 123 Y C 0.306 176.083 175.900 -0.205 0.000 1.186 123 Y CA -0.039 57.914 58.100 -0.244 0.000 1.266 123 Y CB -0.799 37.539 38.460 -0.204 0.000 1.101 123 Y HN 0.213 nan 8.280 nan 0.000 0.517 124 N N 0.977 119.630 118.700 -0.077 0.000 2.686 124 N HA -0.220 4.520 4.740 -0.001 0.000 0.261 124 N C -1.066 174.390 175.510 -0.090 0.000 1.001 124 N CA 0.610 53.613 53.050 -0.078 0.000 0.764 124 N CB -1.171 37.269 38.487 -0.077 0.000 0.898 124 N HN 0.371 nan 8.380 nan 0.000 0.544 125 I N 0.096 120.576 120.570 -0.149 0.000 2.392 125 I HA 0.161 4.331 4.170 -0.001 0.000 0.295 125 I C 0.690 176.720 176.117 -0.146 0.000 0.985 125 I CA -0.863 60.301 61.300 -0.226 0.000 1.221 125 I CB 1.143 38.805 38.000 -0.564 0.000 1.366 125 I HN 0.014 nan 8.210 nan 0.000 0.467 126 E N 5.446 125.606 120.200 -0.066 0.000 2.324 126 E HA 0.148 4.498 4.350 -0.001 0.000 0.271 126 E C -0.468 176.168 176.600 0.060 0.000 1.028 126 E CA 0.062 56.471 56.400 0.016 0.000 0.890 126 E CB 1.329 31.056 29.700 0.046 0.000 1.004 126 E HN 0.422 nan 8.360 nan 0.000 0.431 127 V N 1.499 121.480 119.914 0.112 0.000 2.554 127 V HA 0.190 4.309 4.120 -0.001 0.000 0.258 127 V C -1.785 174.490 176.094 0.301 0.000 0.919 127 V CA -1.203 61.217 62.300 0.200 0.000 0.910 127 V CB 1.159 33.027 31.823 0.075 0.000 1.100 127 V HN 0.411 nan 8.190 nan 0.000 0.491 128 P HA -0.170 nan 4.420 nan 0.000 0.218 128 P C 1.661 179.116 177.300 0.258 0.000 1.148 128 P CA 2.343 65.580 63.100 0.228 0.000 0.822 128 P CB 0.083 31.884 31.700 0.167 0.000 0.784 129 T N -3.099 111.640 114.554 0.308 0.000 2.788 129 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 129 T C 1.708 176.613 174.700 0.342 0.000 1.044 129 T CA 0.705 62.976 62.100 0.285 0.000 1.139 129 T CB -1.469 67.574 68.868 0.293 0.000 0.867 129 T HN -0.064 nan 8.240 nan 0.000 0.454 130 F N 4.064 124.206 119.950 0.321 0.000 2.027 130 F HA -0.201 4.326 4.527 -0.001 0.000 0.297 130 F C 1.800 177.747 175.800 0.245 0.000 1.129 130 F CA 2.055 60.256 58.000 0.335 0.000 1.195 130 F CB -0.980 38.189 39.000 0.283 0.000 0.960 130 F HN 0.153 nan 8.300 nan 0.000 0.485 131 N N 0.147 118.927 118.700 0.133 0.000 2.348 131 N HA -0.152 4.588 4.740 -0.001 0.000 0.185 131 N C 1.482 176.976 175.510 -0.027 0.000 1.019 131 N CA 1.541 54.578 53.050 -0.021 0.000 0.880 131 N CB -0.250 38.318 38.487 0.135 0.000 0.965 131 N HN 0.437 nan 8.380 nan 0.000 0.437 132 K N -0.741 119.682 120.400 0.039 0.000 2.186 132 K HA 0.061 4.381 4.320 -0.001 0.000 0.202 132 K C 1.627 178.235 176.600 0.013 0.000 1.052 132 K CA 1.472 57.780 56.287 0.035 0.000 0.965 132 K CB 0.116 32.655 32.500 0.066 0.000 0.746 132 K HN 0.374 nan 8.250 nan 0.000 0.457 133 T N -1.277 113.287 114.554 0.018 0.000 3.001 133 T HA 0.069 4.419 4.350 -0.001 0.000 0.251 133 T C 1.765 176.474 174.700 0.014 0.000 1.040 133 T CA -0.233 61.880 62.100 0.021 0.000 0.985 133 T CB -0.008 68.891 68.868 0.052 0.000 1.011 133 T HN -0.057 nan 8.240 nan 0.000 0.509 134 I N 3.322 123.840 120.570 -0.085 0.000 2.118 134 I HA -0.181 3.988 4.170 -0.001 0.000 0.241 134 I C 2.331 178.467 176.117 0.031 0.000 1.070 134 I CA 1.738 62.997 61.300 -0.069 0.000 1.327 134 I CB -0.887 36.836 38.000 -0.461 0.000 1.034 134 I HN 0.236 nan 8.210 nan 0.000 0.405 135 T N -0.582 113.966 114.554 -0.010 0.000 2.720 135 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 135 T C 2.113 176.841 174.700 0.047 0.000 1.037 135 T CA 1.814 63.930 62.100 0.027 0.000 1.144 135 T CB -0.586 68.288 68.868 0.011 0.000 0.864 135 T HN 0.499 nan 8.240 nan 0.000 0.444 136 S N 0.922 116.642 115.700 0.034 0.000 2.368 136 S HA -0.162 4.307 4.470 -0.001 0.000 0.224 136 S C 1.744 176.375 174.600 0.053 0.000 1.029 136 S CA 1.403 59.624 58.200 0.035 0.000 0.988 136 S CB -0.526 62.680 63.200 0.011 0.000 0.838 136 S HN 0.356 nan 8.310 nan 0.000 0.462 137 D N 1.498 121.934 120.400 0.060 0.000 2.097 137 D HA -0.047 4.593 4.640 -0.001 0.000 0.195 137 D C 2.015 178.319 176.300 0.007 0.000 0.989 137 D CA 1.151 55.177 54.000 0.043 0.000 0.827 137 D CB -0.533 40.361 40.800 0.156 0.000 0.966 137 D HN 0.399 nan 8.370 nan 0.000 0.456 138 L N 0.577 121.854 121.223 0.090 0.000 2.046 138 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 138 L C 2.503 179.458 176.870 0.141 0.000 1.077 138 L CA 1.039 55.972 54.840 0.154 0.000 0.747 138 L CB -0.493 41.688 42.059 0.202 0.000 0.896 138 L HN 0.012 nan 8.230 nan 0.000 0.432 139 K N -0.186 120.276 120.400 0.103 0.000 2.026 139 K HA -0.258 4.062 4.320 -0.001 0.000 0.208 139 K C 2.169 178.803 176.600 0.058 0.000 1.048 139 K CA 1.618 57.956 56.287 0.086 0.000 0.929 139 K CB -0.404 32.138 32.500 0.070 0.000 0.713 139 K HN 0.448 nan 8.250 nan 0.000 0.439 140 H N 0.499 119.543 119.070 -0.043 0.000 2.421 140 H HA -0.056 4.500 4.556 -0.001 0.000 0.298 140 H C 1.949 177.190 175.328 -0.146 0.000 1.087 140 H CA 1.278 57.276 56.048 -0.083 0.000 1.330 140 H CB 0.198 29.903 29.762 -0.095 0.000 1.388 140 H HN 0.173 nan 8.280 nan 0.000 0.526 141 L N -0.686 120.339 121.223 -0.330 0.000 2.249 141 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 141 L C 1.173 177.644 176.870 -0.666 0.000 1.090 141 L CA 0.482 54.966 54.840 -0.593 0.000 0.802 141 L CB -0.014 41.620 42.059 -0.709 0.000 0.947 141 L HN 0.183 nan 8.230 nan 0.000 0.453 142 Y N -1.699 118.575 120.300 -0.044 0.000 2.557 142 Y HA 0.100 4.650 4.550 -0.001 0.000 0.247 142 Y C 1.498 177.423 175.900 0.041 0.000 1.164 142 Y CA -0.558 57.570 58.100 0.047 0.000 1.218 142 Y CB 0.013 38.536 38.460 0.105 0.000 1.210 142 Y HN 0.016 nan 8.280 nan 0.000 0.529 143 D N 0.915 121.361 120.400 0.078 0.000 2.117 143 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 143 D C 0.894 177.220 176.300 0.044 0.000 0.982 143 D CA 1.527 55.563 54.000 0.061 0.000 0.828 143 D CB 0.141 40.954 40.800 0.022 0.000 0.967 143 D HN 0.238 nan 8.370 nan 0.000 0.464 144 K N 0.207 120.608 120.400 0.001 0.000 2.699 144 K HA 0.200 4.520 4.320 -0.001 0.000 0.210 144 K C -0.069 176.513 176.600 -0.030 0.000 1.076 144 K CA -0.406 55.874 56.287 -0.011 0.000 1.109 144 K CB 1.213 33.693 32.500 -0.034 0.000 0.862 144 K HN -0.150 nan 8.250 nan 0.000 0.470 145 R N 0.736 121.236 120.500 -0.001 0.000 2.410 145 R HA 0.138 4.478 4.340 -0.001 0.000 0.288 145 R C 1.197 177.398 176.300 -0.164 0.000 1.051 145 R CA 0.144 56.185 56.100 -0.097 0.000 1.021 145 R CB 1.297 31.587 30.300 -0.016 0.000 1.032 145 R HN 0.251 nan 8.270 nan 0.000 0.481 146 T N -3.117 111.242 114.554 -0.325 0.000 3.028 146 T HA 0.111 4.461 4.350 -0.001 0.000 0.250 146 T C 0.475 174.893 174.700 -0.470 0.000 0.979 146 T CA 0.065 62.007 62.100 -0.264 0.000 1.004 146 T CB 0.437 69.221 68.868 -0.141 0.000 1.120 146 T HN 0.493 nan 8.240 nan 0.000 0.482 147 T N 1.449 115.581 114.554 -0.703 0.000 2.893 147 T HA 0.745 5.094 4.350 -0.001 0.000 0.291 147 T C -1.333 172.631 174.700 -1.228 0.000 1.028 147 T CA -0.682 60.978 62.100 -0.734 0.000 0.995 147 T CB 1.714 70.323 68.868 -0.432 0.000 1.051 147 T HN 0.186 nan 8.240 nan 0.000 0.470 148 F N 0.493 120.162 119.950 -0.468 0.000 2.575 148 F HA 0.819 5.346 4.527 -0.001 0.000 0.330 148 F C -0.470 174.902 175.800 -0.713 0.000 1.056 148 F CA -1.420 56.282 58.000 -0.496 0.000 0.964 148 F CB 1.214 40.145 39.000 -0.116 0.000 1.258 148 F HN 0.490 nan 8.300 nan 0.000 0.484 149 F N -0.981 119.171 119.950 0.338 0.000 2.639 149 F HA 0.584 5.110 4.527 -0.001 0.000 0.339 149 F C 1.400 177.384 175.800 0.307 0.000 1.071 149 F CA -0.883 57.299 58.000 0.302 0.000 0.994 149 F CB 0.441 39.549 39.000 0.180 0.000 1.341 149 F HN 0.557 nan 8.300 nan 0.000 0.498 150 G N 0.374 109.499 108.800 0.541 0.000 2.529 150 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.219 150 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.219 150 G C 1.504 176.554 174.900 0.249 0.000 1.177 150 G CA 1.464 46.743 45.100 0.299 0.000 0.773 150 G HN 0.573 nan 8.290 nan 0.000 0.573 151 I N 1.216 121.960 120.570 0.290 0.000 2.530 151 I HA -0.114 4.055 4.170 -0.001 0.000 0.257 151 I C 1.840 178.139 176.117 0.304 0.000 1.179 151 I CA 1.193 62.646 61.300 0.255 0.000 1.440 151 I CB -0.216 37.921 38.000 0.230 0.000 1.087 151 I HN 0.103 nan 8.210 nan 0.000 0.440 152 D N -0.404 120.218 120.400 0.369 0.000 2.149 152 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 152 D C 2.264 178.708 176.300 0.239 0.000 0.972 152 D CA 1.465 55.710 54.000 0.408 0.000 0.835 152 D CB -0.192 40.927 40.800 0.531 0.000 0.966 152 D HN 0.406 nan 8.370 nan 0.000 0.476 153 C N 0.764 120.164 119.300 0.167 0.000 2.467 153 C HA -0.015 4.445 4.460 -0.001 0.000 0.279 153 C C 2.594 177.651 174.990 0.112 0.000 1.347 153 C CA -0.033 59.049 59.018 0.106 0.000 1.748 153 C CB -0.475 27.305 27.740 0.065 0.000 1.977 153 C HN 0.404 nan 8.230 nan 0.000 0.501 154 E N 1.063 121.341 120.200 0.131 0.000 2.031 154 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 154 E C 1.952 178.631 176.600 0.131 0.000 0.994 154 E CA 1.260 57.728 56.400 0.114 0.000 0.800 154 E CB -0.147 29.627 29.700 0.123 0.000 0.752 154 E HN 0.582 nan 8.360 nan 0.000 0.447 155 I N 0.518 121.210 120.570 0.204 0.000 2.151 155 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 155 I C 2.443 178.676 176.117 0.193 0.000 1.080 155 I CA 0.953 62.413 61.300 0.266 0.000 1.339 155 I CB -0.262 38.017 38.000 0.465 0.000 1.039 155 I HN 0.108 nan 8.210 nan 0.000 0.409 156 V N 0.133 120.129 119.914 0.136 0.000 2.255 156 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 156 V C 2.530 178.654 176.094 0.050 0.000 1.051 156 V CA 2.361 64.700 62.300 0.066 0.000 1.018 156 V CB -0.538 31.300 31.823 0.025 0.000 0.641 156 V HN 0.402 nan 8.190 nan 0.000 0.445 157 S N 0.010 115.735 115.700 0.041 0.000 2.374 157 S HA -0.260 4.210 4.470 -0.001 0.000 0.227 157 S C 1.735 176.338 174.600 0.005 0.000 1.037 157 S CA 2.095 60.298 58.200 0.004 0.000 1.024 157 S CB -0.667 62.531 63.200 -0.004 0.000 0.861 157 S HN 0.714 nan 8.310 nan 0.000 0.456 158 N N 0.991 119.707 118.700 0.027 0.000 2.084 158 N HA -0.029 4.710 4.740 -0.001 0.000 0.190 158 N C 1.693 177.215 175.510 0.019 0.000 1.030 158 N CA 1.110 54.162 53.050 0.004 0.000 0.849 158 N CB -0.286 38.211 38.487 0.015 0.000 1.012 158 N HN 0.268 nan 8.380 nan 0.000 0.423 159 L N 0.935 122.204 121.223 0.077 0.000 2.017 159 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 159 L C 2.125 179.045 176.870 0.083 0.000 1.073 159 L CA 0.984 55.892 54.840 0.114 0.000 0.745 159 L CB -0.508 41.639 42.059 0.145 0.000 0.894 159 L HN 0.233 nan 8.230 nan 0.000 0.432 160 L N -0.127 121.128 121.223 0.052 0.000 2.261 160 L HA -0.234 4.106 4.340 -0.001 0.000 0.216 160 L C 2.016 178.915 176.870 0.048 0.000 1.114 160 L CA 1.048 55.922 54.840 0.057 0.000 0.777 160 L CB -0.522 41.559 42.059 0.037 0.000 0.910 160 L HN 0.357 nan 8.230 nan 0.000 0.440 161 N N -0.751 117.959 118.700 0.017 0.000 2.446 161 N HA -0.075 4.665 4.740 -0.001 0.000 0.179 161 N C 0.979 176.496 175.510 0.011 0.000 1.054 161 N CA 0.847 53.891 53.050 -0.010 0.000 0.905 161 N CB 0.545 38.995 38.487 -0.062 0.000 0.973 161 N HN 0.212 nan 8.380 nan 0.000 0.448 162 V N -2.923 117.014 119.914 0.038 0.000 3.329 162 V HA 0.489 4.608 4.120 -0.001 0.000 0.317 162 V C -0.566 175.680 176.094 0.253 0.000 1.495 162 V CA -0.529 61.814 62.300 0.071 0.000 1.105 162 V CB 0.198 31.863 31.823 -0.262 0.000 0.985 162 V HN -0.074 nan 8.190 nan 0.000 0.475 163 L N 1.301 122.653 121.223 0.215 0.000 2.445 163 L HA 0.854 5.194 4.340 -0.001 0.000 0.262 163 L C -2.744 174.221 176.870 0.158 0.000 0.974 163 L CA -1.734 53.246 54.840 0.233 0.000 0.822 163 L CB 2.446 44.644 42.059 0.232 0.000 1.339 163 L HN -0.059 nan 8.230 nan 0.000 0.409 164 P HA -0.034 nan 4.420 nan 0.000 0.266 164 P C 0.010 177.385 177.300 0.125 0.000 1.193 164 P CA 0.277 63.453 63.100 0.128 0.000 0.770 164 P CB 0.256 32.018 31.700 0.104 0.000 0.836 165 Y N 2.650 122.981 120.300 0.050 0.000 2.207 165 Y HA -0.264 4.286 4.550 -0.001 0.000 0.287 165 Y C 1.866 177.796 175.900 0.049 0.000 1.156 165 Y CA 1.797 59.925 58.100 0.047 0.000 1.182 165 Y CB -0.118 38.368 38.460 0.043 0.000 0.979 165 Y HN 0.330 nan 8.280 nan 0.000 0.521 166 E N 0.452 120.655 120.200 0.006 0.000 2.204 166 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 166 E C 1.635 178.172 176.600 -0.105 0.000 0.989 166 E CA 1.283 57.645 56.400 -0.063 0.000 0.824 166 E CB -0.228 29.498 29.700 0.045 0.000 0.756 166 E HN 0.697 nan 8.360 nan 0.000 0.477 167 E N -0.017 120.146 120.200 -0.063 0.000 2.502 167 E HA -0.003 4.347 4.350 -0.001 0.000 0.194 167 E C 1.204 177.765 176.600 -0.065 0.000 1.062 167 E CA 0.056 56.435 56.400 -0.035 0.000 0.867 167 E CB 0.560 30.273 29.700 0.023 0.000 0.888 167 E HN 0.019 nan 8.360 nan 0.000 0.510 168 V N -0.510 119.306 119.914 -0.165 0.000 3.473 168 V HA -0.114 4.006 4.120 -0.001 0.000 0.253 168 V C 2.184 178.121 176.094 -0.262 0.000 1.340 168 V CA 0.828 63.025 62.300 -0.171 0.000 1.103 168 V CB 0.550 32.294 31.823 -0.132 0.000 0.881 168 V HN 0.256 nan 8.190 nan 0.000 0.451 169 S N 2.612 118.036 115.700 -0.462 0.000 2.368 169 S HA -0.308 4.162 4.470 -0.001 0.000 0.226 169 S C 2.133 176.623 174.600 -0.184 0.000 1.044 169 S CA 2.333 60.286 58.200 -0.413 0.000 1.062 169 S CB -0.993 61.929 63.200 -0.464 0.000 0.931 169 S HN 0.770 nan 8.310 nan 0.000 0.440 170 S N 1.724 117.332 115.700 -0.154 0.000 2.447 170 S HA 0.129 4.599 4.470 -0.001 0.000 0.233 170 S C 1.822 176.355 174.600 -0.111 0.000 1.006 170 S CA 0.844 58.980 58.200 -0.108 0.000 0.957 170 S CB -0.861 62.295 63.200 -0.074 0.000 0.773 170 S HN 0.625 nan 8.310 nan 0.000 0.507 171 I N 0.941 121.424 120.570 -0.145 0.000 2.617 171 I HA -0.013 4.156 4.170 -0.001 0.000 0.256 171 I C 2.148 178.099 176.117 -0.277 0.000 1.167 171 I CA 0.916 62.079 61.300 -0.227 0.000 1.469 171 I CB -0.274 37.566 38.000 -0.267 0.000 1.098 171 I HN 0.297 nan 8.210 nan 0.000 0.436 172 I N 0.398 120.878 120.570 -0.149 0.000 2.333 172 I HA -0.180 3.989 4.170 -0.001 0.000 0.246 172 I C 2.391 178.541 176.117 0.055 0.000 1.106 172 I CA 0.718 62.001 61.300 -0.030 0.000 1.411 172 I CB -0.352 37.718 38.000 0.116 0.000 1.082 172 I HN 0.079 nan 8.210 nan 0.000 0.420 173 K N 0.675 121.087 120.400 0.020 0.000 2.089 173 K HA -0.093 4.227 4.320 -0.001 0.000 0.210 173 K C -1.111 175.523 176.600 0.056 0.000 1.048 173 K CA 1.179 57.494 56.287 0.045 0.000 0.926 173 K CB -2.063 30.383 32.500 -0.090 0.000 0.714 173 K HN 0.320 nan 8.250 nan 0.000 0.448 177 P HA 0.312 nan 4.420 nan 0.000 0.278 177 P C -0.547 176.818 177.300 0.107 0.000 1.238 177 P CA -0.135 63.050 63.100 0.142 0.000 0.794 177 P CB 1.012 32.623 31.700 -0.148 0.000 0.955 178 I N 2.583 123.261 120.570 0.181 0.000 2.696 178 I HA -0.046 4.124 4.170 -0.001 0.000 0.284 178 I C 1.728 177.973 176.117 0.213 0.000 1.129 178 I CA 0.020 61.398 61.300 0.131 0.000 1.410 178 I CB 1.147 39.233 38.000 0.143 0.000 1.399 178 I HN 0.294 nan 8.210 nan 0.000 0.579 179 V N 0.813 120.808 119.914 0.135 0.000 3.359 179 V HA 0.386 4.505 4.120 -0.001 0.000 0.245 179 V C 0.349 176.436 176.094 -0.011 0.000 1.247 179 V CA 0.299 62.668 62.300 0.116 0.000 1.145 179 V CB 0.689 32.564 31.823 0.087 0.000 0.906 179 V HN 0.649 nan 8.190 nan 0.000 0.464 180 D N 0.718 121.042 120.400 -0.127 0.000 2.490 180 D HA 0.521 5.160 4.640 -0.001 0.000 0.232 180 D C -1.041 174.907 176.300 -0.587 0.000 1.053 180 D CA -0.019 53.734 54.000 -0.410 0.000 0.914 180 D CB 2.315 42.721 40.800 -0.657 0.000 1.431 180 D HN 0.229 nan 8.370 nan 0.000 0.483 181 S N 0.188 115.511 115.700 -0.628 0.000 2.451 181 S HA 0.483 4.952 4.470 -0.001 0.000 0.301 181 S C -0.923 173.211 174.600 -0.777 0.000 1.116 181 S CA -0.530 57.405 58.200 -0.442 0.000 1.093 181 S CB 0.159 63.254 63.200 -0.176 0.000 1.017 181 S HN 0.274 nan 8.310 nan 0.000 0.482 182 F N 3.412 123.146 119.950 -0.360 0.000 2.831 182 F HA 0.560 5.086 4.527 -0.001 0.000 0.355 182 F C 0.963 176.678 175.800 -0.141 0.000 1.341 182 F CA 0.039 57.813 58.000 -0.376 0.000 1.201 182 F CB 0.658 39.225 39.000 -0.721 0.000 1.058 182 F HN 0.932 nan 8.300 nan 0.000 0.514 183 G N 0.221 109.059 108.800 0.064 0.000 2.629 183 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.686 183 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.686 183 G C 0.519 175.469 174.900 0.083 0.000 1.232 183 G CA -0.922 44.196 45.100 0.029 0.000 0.803 183 G HN 0.221 nan 8.290 nan 0.000 0.638 184 K N -0.215 120.187 120.400 0.004 0.000 2.103 184 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 184 K C 1.855 178.492 176.600 0.060 0.000 1.048 184 K CA 1.836 58.139 56.287 0.026 0.000 0.930 184 K CB -0.096 32.394 32.500 -0.017 0.000 0.716 184 K HN 0.516 nan 8.250 nan 0.000 0.444 185 D N 0.168 120.601 120.400 0.054 0.000 2.084 185 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 185 D C 1.742 178.133 176.300 0.152 0.000 0.990 185 D CA 1.123 55.172 54.000 0.082 0.000 0.826 185 D CB -0.414 40.426 40.800 0.067 0.000 0.971 185 D HN 0.203 nan 8.370 nan 0.000 0.453 186 Y N 1.876 122.223 120.300 0.078 0.000 2.165 186 Y HA -0.226 4.324 4.550 -0.001 0.000 0.286 186 Y C 1.700 177.671 175.900 0.118 0.000 1.155 186 Y CA 1.783 59.959 58.100 0.128 0.000 1.164 186 Y CB -0.195 38.378 38.460 0.188 0.000 0.978 186 Y HN -0.155 nan 8.280 nan 0.000 0.513 187 D N 0.529 121.079 120.400 0.249 0.000 2.133 187 D HA -0.250 4.389 4.640 -0.001 0.000 0.195 187 D C 2.389 178.734 176.300 0.075 0.000 0.997 187 D CA 1.523 55.605 54.000 0.136 0.000 0.840 187 D CB -0.593 40.282 40.800 0.125 0.000 0.947 187 D HN 0.435 nan 8.370 nan 0.000 0.452 188 L N 0.653 121.925 121.223 0.081 0.000 1.994 188 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 188 L C 2.232 179.185 176.870 0.140 0.000 1.071 188 L CA 1.570 56.474 54.840 0.108 0.000 0.745 188 L CB -0.604 41.494 42.059 0.066 0.000 0.892 188 L HN 0.095 nan 8.230 nan 0.000 0.431 189 T N 0.846 115.437 114.554 0.062 0.000 2.699 189 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 189 T C 1.733 176.448 174.700 0.024 0.000 1.036 189 T CA 1.929 64.054 62.100 0.041 0.000 1.147 189 T CB -0.452 68.419 68.868 0.005 0.000 0.862 189 T HN 0.566 nan 8.240 nan 0.000 0.446 190 I N -0.617 119.915 120.570 -0.064 0.000 2.830 190 I HA -0.021 4.148 4.170 -0.001 0.000 0.263 190 I C 2.135 178.373 176.117 0.201 0.000 1.230 190 I CA 1.146 62.459 61.300 0.022 0.000 1.480 190 I CB -0.491 37.415 38.000 -0.156 0.000 1.095 190 I HN 0.189 nan 8.210 nan 0.000 0.455 191 Q N 1.100 121.025 119.800 0.208 0.000 2.204 191 Q HA -0.034 4.305 4.340 -0.001 0.000 0.198 191 Q C 2.153 178.195 176.000 0.069 0.000 0.946 191 Q CA 1.610 57.587 55.803 0.290 0.000 0.859 191 Q CB 0.075 29.130 28.738 0.528 0.000 0.946 191 Q HN 0.494 nan 8.270 nan 0.000 0.474 192 T N 0.828 115.445 114.554 0.103 0.000 2.720 192 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 192 T C 2.011 176.608 174.700 -0.172 0.000 1.037 192 T CA 1.358 63.395 62.100 -0.106 0.000 1.144 192 T CB -0.248 68.663 68.868 0.073 0.000 0.864 192 T HN 0.042 nan 8.240 nan 0.000 0.444 193 V N 1.694 121.571 119.914 -0.061 0.000 2.255 193 V HA -0.158 3.962 4.120 -0.001 0.000 0.247 193 V C 2.503 178.447 176.094 -0.249 0.000 1.051 193 V CA 1.644 63.891 62.300 -0.087 0.000 1.018 193 V CB -0.785 31.078 31.823 0.066 0.000 0.641 193 V HN 0.457 nan 8.190 nan 0.000 0.445 194 L N -0.242 120.832 121.223 -0.247 0.000 2.083 194 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 194 L C 2.657 179.281 176.870 -0.410 0.000 1.083 194 L CA 1.520 56.151 54.840 -0.348 0.000 0.752 194 L CB -0.754 41.213 42.059 -0.152 0.000 0.899 194 L HN 0.285 nan 8.230 nan 0.000 0.433 195 K N 0.656 120.800 120.400 -0.427 0.000 2.025 195 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 195 K C 1.832 178.192 176.600 -0.400 0.000 1.049 195 K CA 1.442 57.428 56.287 -0.502 0.000 0.933 195 K CB -0.131 31.884 32.500 -0.808 0.000 0.714 195 K HN 0.285 nan 8.250 nan 0.000 0.438 196 N N 1.024 119.508 118.700 -0.359 0.000 2.142 196 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 196 N C 1.757 177.098 175.510 -0.281 0.000 1.023 196 N CA 1.436 54.325 53.050 -0.267 0.000 0.852 196 N CB -0.436 37.933 38.487 -0.197 0.000 0.998 196 N HN 0.271 nan 8.380 nan 0.000 0.424 197 A N 1.142 123.714 122.820 -0.414 0.000 1.877 197 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 197 A C 2.228 179.461 177.584 -0.585 0.000 1.186 197 A CA 1.056 52.747 52.037 -0.576 0.000 0.620 197 A CB -0.829 17.449 19.000 -1.204 0.000 0.822 197 A HN 0.234 nan 8.150 nan 0.000 0.443 198 L N -0.031 120.854 121.223 -0.563 0.000 1.989 198 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 198 L C 2.478 179.250 176.870 -0.162 0.000 1.071 198 L CA 2.940 57.642 54.840 -0.230 0.000 0.749 198 L CB -1.331 40.622 42.059 -0.177 0.000 0.890 198 L HN 0.409 nan 8.230 nan 0.000 0.431 199 T N 0.273 114.719 114.554 -0.180 0.000 2.624 199 T HA -0.270 4.080 4.350 -0.001 0.000 0.268 199 T C 1.972 176.606 174.700 -0.111 0.000 1.041 199 T CA 2.420 64.447 62.100 -0.121 0.000 1.159 199 T CB -0.490 68.294 68.868 -0.139 0.000 0.863 199 T HN 0.375 nan 8.240 nan 0.000 0.434 200 I N 0.944 121.427 120.570 -0.145 0.000 2.226 200 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 200 I C 2.726 178.724 176.117 -0.199 0.000 1.100 200 I CA 1.051 62.266 61.300 -0.141 0.000 1.374 200 I CB -0.391 37.540 38.000 -0.115 0.000 1.057 200 I HN 0.196 nan 8.210 nan 0.000 0.413 201 S N 0.598 116.143 115.700 -0.258 0.000 2.368 201 S HA -0.060 4.409 4.470 -0.001 0.000 0.225 201 S C 1.218 175.761 174.600 -0.094 0.000 1.030 201 S CA 0.609 58.667 58.200 -0.236 0.000 0.999 201 S CB -0.177 62.955 63.200 -0.112 0.000 0.844 201 S HN 0.119 nan 8.310 nan 0.000 0.459 205 R N 1.000 121.488 120.500 -0.020 0.000 3.641 205 R HA -0.168 4.172 4.340 -0.001 0.000 0.286 205 R C -0.526 175.773 176.300 -0.002 0.000 1.153 205 R CA 0.467 56.563 56.100 -0.008 0.000 0.775 205 R CB -1.624 28.668 30.300 -0.013 0.000 1.215 205 R HN 0.114 nan 8.270 nan 0.000 0.474 206 N N 1.397 120.088 118.700 -0.014 0.000 2.807 206 N HA 0.054 4.793 4.740 -0.001 0.000 0.259 206 N C 1.305 176.840 175.510 0.042 0.000 1.149 206 N CA -0.021 53.026 53.050 -0.005 0.000 1.042 206 N CB 0.286 38.738 38.487 -0.058 0.000 1.367 206 N HN 0.371 nan 8.380 nan 0.000 0.516 207 L N 1.328 122.602 121.223 0.085 0.000 2.127 207 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 207 L C 2.333 179.323 176.870 0.199 0.000 1.089 207 L CA 1.047 56.016 54.840 0.215 0.000 0.757 207 L CB -0.243 41.922 42.059 0.176 0.000 0.899 207 L HN 0.427 nan 8.230 nan 0.000 0.434 208 K N 0.232 120.691 120.400 0.098 0.000 2.026 208 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 208 K C 2.124 178.731 176.600 0.012 0.000 1.048 208 K CA 1.279 57.599 56.287 0.055 0.000 0.929 208 K CB 0.126 32.640 32.500 0.022 0.000 0.713 208 K HN 0.212 nan 8.250 nan 0.000 0.439 209 E N 0.225 120.427 120.200 0.003 0.000 2.072 209 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 209 E C 1.999 178.589 176.600 -0.017 0.000 0.985 209 E CA 1.116 57.496 56.400 -0.033 0.000 0.801 209 E CB -0.261 29.471 29.700 0.053 0.000 0.750 209 E HN 0.413 nan 8.360 nan 0.000 0.452 210 A N 1.387 124.238 122.820 0.051 0.000 1.908 210 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 210 A C 2.207 179.699 177.584 -0.154 0.000 1.181 210 A CA 2.099 54.158 52.037 0.038 0.000 0.627 210 A CB -0.559 18.460 19.000 0.031 0.000 0.818 210 A HN 0.184 nan 8.150 nan 0.000 0.445 211 Q N -1.587 118.059 119.800 -0.256 0.000 2.124 211 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 211 Q C 1.801 177.697 176.000 -0.173 0.000 0.977 211 Q CA 2.145 57.740 55.803 -0.347 0.000 0.850 211 Q CB -0.594 28.016 28.738 -0.214 0.000 0.901 211 Q HN 0.764 nan 8.270 nan 0.000 0.429 212 Y N -0.672 119.466 120.300 -0.271 0.000 2.242 212 Y HA -0.226 4.323 4.550 -0.001 0.000 0.291 212 Y C 1.156 176.865 175.900 -0.319 0.000 1.137 212 Y CA 1.625 59.534 58.100 -0.317 0.000 1.181 212 Y CB -0.294 37.901 38.460 -0.442 0.000 0.989 212 Y HN 0.175 nan 8.280 nan 0.000 0.527 213 Y N -0.228 119.922 120.300 -0.249 0.000 2.286 213 Y HA -0.107 4.443 4.550 -0.001 0.000 0.293 213 Y C 2.420 178.179 175.900 -0.235 0.000 1.124 213 Y CA 1.140 59.040 58.100 -0.333 0.000 1.178 213 Y CB -0.618 37.730 38.460 -0.186 0.000 1.010 213 Y HN 0.120 nan 8.280 nan 0.000 0.536 214 I N 0.025 120.558 120.570 -0.061 0.000 2.226 214 I HA -0.333 3.836 4.170 -0.001 0.000 0.245 214 I C 1.798 177.907 176.117 -0.013 0.000 1.100 214 I CA 1.573 62.844 61.300 -0.047 0.000 1.374 214 I CB -0.445 37.463 38.000 -0.154 0.000 1.057 214 I HN 0.323 nan 8.210 nan 0.000 0.413 215 N N 0.074 118.715 118.700 -0.099 0.000 2.106 215 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 215 N C 1.867 177.341 175.510 -0.060 0.000 1.029 215 N CA 0.799 53.805 53.050 -0.074 0.000 0.848 215 N CB -0.000 38.428 38.487 -0.097 0.000 1.007 215 N HN 0.296 nan 8.380 nan 0.000 0.423 216 Q N 0.499 120.184 119.800 -0.191 0.000 2.096 216 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 216 Q C 1.835 177.866 176.000 0.051 0.000 0.982 216 Q CA 1.173 56.895 55.803 -0.135 0.000 0.850 216 Q CB -0.565 27.928 28.738 -0.408 0.000 0.901 216 Q HN 0.412 nan 8.270 nan 0.000 0.422 217 F N 2.135 122.039 119.950 -0.076 0.000 2.102 217 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 217 F C 2.026 177.829 175.800 0.006 0.000 1.105 217 F CA 1.312 59.299 58.000 -0.021 0.000 1.239 217 F CB 0.062 39.042 39.000 -0.033 0.000 0.991 217 F HN 0.009 nan 8.300 nan 0.000 0.474 218 E N -0.535 119.675 120.200 0.017 0.000 2.118 218 E HA -0.292 4.057 4.350 -0.001 0.000 0.195 218 E C 2.073 178.615 176.600 -0.096 0.000 0.992 218 E CA 1.628 57.990 56.400 -0.063 0.000 0.804 218 E CB -0.874 28.843 29.700 0.028 0.000 0.741 218 E HN 0.642 nan 8.360 nan 0.000 0.458 219 H N 0.759 119.771 119.070 -0.096 0.000 2.387 219 H HA 0.003 4.559 4.556 -0.001 0.000 0.299 219 H C 2.103 177.374 175.328 -0.095 0.000 1.090 219 H CA 1.203 57.208 56.048 -0.071 0.000 1.332 219 H CB -0.264 29.478 29.762 -0.033 0.000 1.386 219 H HN 0.044 nan 8.280 nan 0.000 0.516 220 L N 0.312 121.367 121.223 -0.281 0.000 2.079 220 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 220 L C 2.300 178.963 176.870 -0.345 0.000 1.081 220 L CA 1.735 56.388 54.840 -0.312 0.000 0.752 220 L CB -0.458 41.443 42.059 -0.263 0.000 0.896 220 L HN 0.332 nan 8.230 nan 0.000 0.433 221 K N -0.329 119.857 120.400 -0.358 0.000 2.360 221 K HA -0.136 4.184 4.320 -0.001 0.000 0.201 221 K C 1.876 178.350 176.600 -0.211 0.000 1.046 221 K CA 1.708 57.835 56.287 -0.267 0.000 0.945 221 K CB -0.258 32.102 32.500 -0.233 0.000 0.750 221 K HN 0.495 nan 8.250 nan 0.000 0.464 222 T N -1.489 112.907 114.554 -0.263 0.000 3.107 222 T HA 0.172 4.521 4.350 -0.001 0.000 0.249 222 T C 0.738 175.310 174.700 -0.213 0.000 1.096 222 T CA -0.206 61.768 62.100 -0.210 0.000 1.012 222 T CB -0.168 68.584 68.868 -0.193 0.000 0.977 222 T HN -0.044 nan 8.240 nan 0.000 0.527 223 I N 2.217 122.634 120.570 -0.256 0.000 2.441 223 I HA 0.215 4.385 4.170 -0.001 0.000 0.287 223 I C 0.586 176.624 176.117 -0.131 0.000 1.049 223 I CA -0.777 60.408 61.300 -0.192 0.000 1.381 223 I CB 0.964 38.849 38.000 -0.192 0.000 1.409 223 I HN 0.115 nan 8.210 nan 0.000 0.523 224 K N 6.696 127.032 120.400 -0.107 0.000 2.447 224 K HA -0.019 4.300 4.320 -0.001 0.000 0.281 224 K C 0.296 176.845 176.600 -0.086 0.000 1.031 224 K CA 0.157 56.393 56.287 -0.084 0.000 1.019 224 K CB 0.250 32.708 32.500 -0.069 0.000 0.918 224 K HN 0.684 nan 8.250 nan 0.000 0.476 225 N N 1.171 119.831 118.700 -0.066 0.000 2.828 225 N HA -0.256 4.483 4.740 -0.001 0.000 0.248 225 N C -0.164 175.314 175.510 -0.053 0.000 1.044 225 N CA 0.868 53.886 53.050 -0.053 0.000 0.851 225 N CB -1.480 36.976 38.487 -0.051 0.000 1.136 225 N HN 0.567 nan 8.380 nan 0.000 0.572 226 I N 1.097 121.627 120.570 -0.066 0.000 2.754 226 I HA 0.053 4.222 4.170 -0.001 0.000 0.285 226 I C 0.209 176.302 176.117 -0.039 0.000 1.166 226 I CA 0.369 61.637 61.300 -0.054 0.000 1.417 226 I CB 0.735 38.684 38.000 -0.086 0.000 1.382 226 I HN 0.085 nan 8.210 nan 0.000 0.588 227 S N 7.803 123.494 115.700 -0.015 0.000 2.516 227 S HA 0.463 4.933 4.470 -0.001 0.000 0.268 227 S C -0.293 174.305 174.600 -0.003 0.000 1.251 227 S CA -0.567 57.626 58.200 -0.012 0.000 1.153 227 S CB -0.067 63.132 63.200 -0.002 0.000 1.009 227 S HN 0.325 nan 8.310 nan 0.000 0.479 228 I N 3.388 123.946 120.570 -0.019 0.000 2.588 228 I HA 0.115 4.284 4.170 -0.001 0.000 0.283 228 I C 0.856 176.996 176.117 0.040 0.000 1.119 228 I CA -0.160 61.150 61.300 0.016 0.000 1.419 228 I CB 0.166 38.147 38.000 -0.031 0.000 1.394 228 I HN 0.487 nan 8.210 nan 0.000 0.562 229 N N 4.909 123.669 118.700 0.099 0.000 2.401 229 N HA 0.082 4.822 4.740 -0.001 0.000 0.255 229 N C 1.131 176.659 175.510 0.030 0.000 1.110 229 N CA 0.143 53.181 53.050 -0.021 0.000 0.949 229 N CB 1.478 39.822 38.487 -0.239 0.000 1.110 229 N HN 0.788 nan 8.380 nan 0.000 0.490 230 G N 3.348 112.085 108.800 -0.105 0.000 2.469 230 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.219 230 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.219 230 G C 0.827 175.694 174.900 -0.054 0.000 1.150 230 G CA 0.921 45.940 45.100 -0.136 0.000 0.763 230 G HN 0.657 nan 8.290 nan 0.000 0.561 231 Y N -0.427 119.923 120.300 0.083 0.000 2.200 231 Y HA -0.020 4.530 4.550 -0.001 0.000 0.290 231 Y C 2.628 178.724 175.900 0.327 0.000 1.137 231 Y CA 0.857 59.087 58.100 0.216 0.000 1.163 231 Y CB -0.776 37.768 38.460 0.140 0.000 0.988 231 Y HN 0.324 nan 8.280 nan 0.000 0.518 232 Y N -0.523 119.917 120.300 0.234 0.000 2.200 232 Y HA -0.272 4.278 4.550 -0.001 0.000 0.290 232 Y C 2.419 178.300 175.900 -0.031 0.000 1.137 232 Y CA 0.516 58.649 58.100 0.056 0.000 1.163 232 Y CB -0.134 38.349 38.460 0.037 0.000 0.988 232 Y HN 0.125 nan 8.280 nan 0.000 0.518 233 D N 0.767 121.350 120.400 0.304 0.000 2.123 233 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 233 D C 2.012 178.417 176.300 0.175 0.000 0.992 233 D CA 0.953 55.124 54.000 0.286 0.000 0.833 233 D CB -0.140 40.840 40.800 0.301 0.000 0.954 233 D HN 0.212 nan 8.370 nan 0.000 0.455 234 L N 0.946 122.290 121.223 0.202 0.000 2.109 234 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 234 L C 2.206 179.270 176.870 0.324 0.000 1.086 234 L CA 1.632 56.586 54.840 0.189 0.000 0.760 234 L CB -0.562 41.528 42.059 0.051 0.000 0.910 234 L HN 0.030 nan 8.230 nan 0.000 0.437 235 E N -0.666 119.768 120.200 0.389 0.000 2.107 235 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 235 E C 2.256 178.927 176.600 0.118 0.000 0.982 235 E CA 0.928 57.479 56.400 0.250 0.000 0.809 235 E CB -0.060 29.682 29.700 0.071 0.000 0.756 235 E HN 0.566 nan 8.360 nan 0.000 0.459 236 I N 1.344 121.887 120.570 -0.045 0.000 2.439 236 I HA -0.211 3.958 4.170 -0.001 0.000 0.251 236 I C 2.455 178.551 176.117 -0.035 0.000 1.139 236 I CA 0.487 61.680 61.300 -0.178 0.000 1.438 236 I CB -0.300 37.339 38.000 -0.601 0.000 1.085 236 I HN 0.210 nan 8.210 nan 0.000 0.427 237 N N 0.559 119.288 118.700 0.049 0.000 2.244 237 N HA -0.236 4.503 4.740 -0.001 0.000 0.183 237 N C 1.988 177.553 175.510 0.091 0.000 1.016 237 N CA 1.182 54.278 53.050 0.077 0.000 0.866 237 N CB 0.004 38.550 38.487 0.098 0.000 0.980 237 N HN 0.375 nan 8.380 nan 0.000 0.430 238 Y N 1.735 122.053 120.300 0.031 0.000 2.145 238 Y HA -0.132 4.418 4.550 -0.001 0.000 0.286 238 Y C 2.242 178.137 175.900 -0.007 0.000 1.145 238 Y CA 1.499 59.612 58.100 0.023 0.000 1.148 238 Y CB -0.526 37.971 38.460 0.060 0.000 0.981 238 Y HN -0.024 nan 8.280 nan 0.000 0.507 239 L N 0.663 121.932 121.223 0.077 0.000 2.131 239 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 239 L C 2.649 179.489 176.870 -0.050 0.000 1.092 239 L CA 1.827 56.651 54.840 -0.027 0.000 0.759 239 L CB -0.602 41.478 42.059 0.035 0.000 0.903 239 L HN 0.197 nan 8.230 nan 0.000 0.435 240 K N -0.386 120.001 120.400 -0.022 0.000 2.148 240 K HA -0.183 4.137 4.320 -0.001 0.000 0.204 240 K C 2.167 178.804 176.600 0.061 0.000 1.050 240 K CA 1.011 57.316 56.287 0.029 0.000 0.942 240 K CB 0.166 32.680 32.500 0.023 0.000 0.724 240 K HN 0.281 nan 8.250 nan 0.000 0.446 241 Q N 0.443 120.207 119.800 -0.059 0.000 2.123 241 Q HA -0.082 4.258 4.340 -0.001 0.000 0.199 241 Q C 2.100 178.031 176.000 -0.115 0.000 0.966 241 Q CA 0.804 56.550 55.803 -0.095 0.000 0.845 241 Q CB -0.023 28.602 28.738 -0.187 0.000 0.907 241 Q HN 0.352 nan 8.270 nan 0.000 0.439 242 I N 0.116 120.545 120.570 -0.234 0.000 2.315 242 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 242 I C 2.281 178.426 176.117 0.047 0.000 1.117 242 I CA 0.997 62.210 61.300 -0.145 0.000 1.404 242 I CB -1.248 36.602 38.000 -0.250 0.000 1.071 242 I HN 0.170 nan 8.210 nan 0.000 0.419 243 Y N 2.344 122.607 120.300 -0.061 0.000 2.097 243 Y HA -0.306 4.244 4.550 -0.001 0.000 0.282 243 Y C 2.723 178.616 175.900 -0.011 0.000 1.152 243 Y CA 1.991 60.073 58.100 -0.030 0.000 1.136 243 Y CB -0.499 37.944 38.460 -0.029 0.000 0.975 243 Y HN 0.219 nan 8.280 nan 0.000 0.498 244 Q N -1.108 118.666 119.800 -0.042 0.000 2.135 244 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 244 Q C 2.155 178.099 176.000 -0.094 0.000 0.981 244 Q CA 1.850 57.583 55.803 -0.118 0.000 0.856 244 Q CB -0.506 28.255 28.738 0.038 0.000 0.902 244 Q HN 0.586 nan 8.270 nan 0.000 0.425 245 F N 0.970 120.828 119.950 -0.154 0.000 2.171 245 F HA -0.134 4.392 4.527 -0.001 0.000 0.300 245 F C 1.610 177.314 175.800 -0.161 0.000 1.090 245 F CA 1.161 59.081 58.000 -0.134 0.000 1.293 245 F CB -0.045 38.901 39.000 -0.091 0.000 1.013 245 F HN -0.038 nan 8.300 nan 0.000 0.486 246 L N -0.849 120.215 121.223 -0.265 0.000 2.217 246 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 246 L C 2.173 178.828 176.870 -0.358 0.000 1.107 246 L CA 1.354 55.989 54.840 -0.341 0.000 0.783 246 L CB -0.918 41.036 42.059 -0.176 0.000 0.919 246 L HN 0.110 nan 8.230 nan 0.000 0.442 247 T N -0.801 113.511 114.554 -0.403 0.000 2.809 247 T HA -0.087 4.263 4.350 -0.001 0.000 0.260 247 T C 0.997 175.539 174.700 -0.263 0.000 1.039 247 T CA 1.471 63.348 62.100 -0.371 0.000 1.141 247 T CB -0.041 68.525 68.868 -0.504 0.000 0.869 247 T HN 0.496 nan 8.240 nan 0.000 0.437 248 D N -0.798 119.453 120.400 -0.248 0.000 2.651 248 D HA 0.058 4.698 4.640 -0.001 0.000 0.280 248 D C -0.458 175.726 176.300 -0.193 0.000 1.496 248 D CA -0.266 53.624 54.000 -0.183 0.000 0.792 248 D CB 0.169 40.899 40.800 -0.117 0.000 1.144 248 D HN -0.049 nan 8.370 nan 0.000 0.470 249 K N 1.537 121.729 120.400 -0.346 0.000 3.177 249 K HA -0.202 4.117 4.320 -0.001 0.000 0.266 249 K C 0.008 176.605 176.600 -0.005 0.000 0.937 249 K CA 0.265 56.294 56.287 -0.430 0.000 0.702 249 K CB -2.060 30.194 32.500 -0.410 0.000 1.365 249 K HN 0.476 nan 8.250 nan 0.000 0.466 250 N N 1.637 120.392 118.700 0.091 0.000 2.452 250 N HA -0.007 4.732 4.740 -0.001 0.000 0.266 250 N C 1.298 176.929 175.510 0.201 0.000 1.209 250 N CA -0.139 52.980 53.050 0.115 0.000 0.929 250 N CB 0.474 39.005 38.487 0.074 0.000 1.063 250 N HN 0.058 nan 8.380 nan 0.000 0.472 251 I N 2.717 123.365 120.570 0.130 0.000 2.315 251 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 251 I C 1.438 177.605 176.117 0.083 0.000 1.117 251 I CA 0.929 62.290 61.300 0.102 0.000 1.404 251 I CB -0.673 37.373 38.000 0.077 0.000 1.071 251 I HN 0.529 nan 8.210 nan 0.000 0.419 252 D N 0.812 121.253 120.400 0.068 0.000 2.117 252 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 252 D C 2.380 178.703 176.300 0.039 0.000 0.987 252 D CA 1.222 55.252 54.000 0.050 0.000 0.829 252 D CB 0.033 40.857 40.800 0.040 0.000 0.961 252 D HN 0.171 nan 8.370 nan 0.000 0.460 253 S N -0.187 115.542 115.700 0.049 0.000 2.370 253 S HA -0.203 4.267 4.470 -0.001 0.000 0.226 253 S C 1.877 176.437 174.600 -0.067 0.000 1.033 253 S CA 0.727 58.937 58.200 0.016 0.000 1.011 253 S CB -0.454 62.785 63.200 0.065 0.000 0.852 253 S HN 0.347 nan 8.310 nan 0.000 0.457 254 Y N 2.065 122.226 120.300 -0.232 0.000 2.224 254 Y HA -0.054 4.495 4.550 -0.001 0.000 0.289 254 Y C 1.905 177.658 175.900 -0.247 0.000 1.146 254 Y CA 1.186 59.009 58.100 -0.463 0.000 1.182 254 Y CB -0.300 37.661 38.460 -0.832 0.000 0.983 254 Y HN 0.152 nan 8.280 nan 0.000 0.524 255 L N -0.261 120.993 121.223 0.051 0.000 2.093 255 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 255 L C 2.067 178.933 176.870 -0.005 0.000 1.085 255 L CA 1.098 55.970 54.840 0.054 0.000 0.755 255 L CB -0.609 41.491 42.059 0.068 0.000 0.904 255 L HN 0.259 nan 8.230 nan 0.000 0.435 256 N N 0.513 119.196 118.700 -0.027 0.000 2.142 256 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 256 N C 1.929 177.420 175.510 -0.032 0.000 1.023 256 N CA 1.529 54.568 53.050 -0.018 0.000 0.852 256 N CB -0.271 38.207 38.487 -0.016 0.000 0.998 256 N HN 0.290 nan 8.380 nan 0.000 0.424 257 A N 1.053 123.783 122.820 -0.151 0.000 1.883 257 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 257 A C 2.546 180.155 177.584 0.043 0.000 1.186 257 A CA 1.633 53.561 52.037 -0.182 0.000 0.624 257 A CB -0.925 17.715 19.000 -0.600 0.000 0.822 257 A HN 0.105 nan 8.150 nan 0.000 0.444 258 V N 0.922 120.781 119.914 -0.092 0.000 2.287 258 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 258 V C 2.487 178.636 176.094 0.092 0.000 1.053 258 V CA 2.380 64.685 62.300 0.009 0.000 1.027 258 V CB -1.177 30.652 31.823 0.010 0.000 0.646 258 V HN 0.735 nan 8.190 nan 0.000 0.447 259 N N 0.516 119.258 118.700 0.070 0.000 2.069 259 N HA -0.150 4.590 4.740 -0.001 0.000 0.191 259 N C 1.628 177.195 175.510 0.095 0.000 1.031 259 N CA 1.772 54.868 53.050 0.076 0.000 0.852 259 N CB -0.360 38.155 38.487 0.047 0.000 1.018 259 N HN 0.485 nan 8.380 nan 0.000 0.423 260 I N 0.270 120.912 120.570 0.121 0.000 2.335 260 I HA -0.248 3.921 4.170 -0.001 0.000 0.251 260 I C 1.937 178.191 176.117 0.228 0.000 1.129 260 I CA 0.806 62.189 61.300 0.138 0.000 1.402 260 I CB -0.189 37.958 38.000 0.245 0.000 1.069 260 I HN 0.231 nan 8.210 nan 0.000 0.424 261 I N 0.635 121.362 120.570 0.261 0.000 2.315 261 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 261 I C 2.311 178.647 176.117 0.364 0.000 1.117 261 I CA 1.386 62.860 61.300 0.290 0.000 1.404 261 I CB -0.461 37.629 38.000 0.151 0.000 1.071 261 I HN 0.338 nan 8.210 nan 0.000 0.419 262 N N 1.560 120.405 118.700 0.242 0.000 2.120 262 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 262 N C 1.801 177.372 175.510 0.102 0.000 1.024 262 N CA 1.495 54.656 53.050 0.186 0.000 0.852 262 N CB -0.035 38.531 38.487 0.132 0.000 1.003 262 N HN 0.096 nan 8.380 nan 0.000 0.424 263 I N 0.096 120.694 120.570 0.046 0.000 2.163 263 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 263 I C 1.615 177.694 176.117 -0.064 0.000 1.085 263 I CA 1.146 62.409 61.300 -0.062 0.000 1.347 263 I CB -1.357 36.534 38.000 -0.182 0.000 1.044 263 I HN 0.118 nan 8.210 nan 0.000 0.408 264 F N 1.228 121.211 119.950 0.055 0.000 2.216 264 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 264 F C 2.564 178.344 175.800 -0.034 0.000 1.085 264 F CA 1.534 59.558 58.000 0.040 0.000 1.326 264 F CB -0.567 38.465 39.000 0.053 0.000 1.027 264 F HN 0.096 nan 8.300 nan 0.000 0.497 265 K N 0.727 121.160 120.400 0.054 0.000 2.031 265 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 265 K C 2.140 178.666 176.600 -0.123 0.000 1.049 265 K CA 1.189 57.312 56.287 -0.274 0.000 0.939 265 K CB -0.274 31.865 32.500 -0.602 0.000 0.717 265 K HN 0.196 nan 8.250 nan 0.000 0.438 266 I N 2.121 122.660 120.570 -0.052 0.000 2.163 266 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 266 I C 2.256 178.361 176.117 -0.019 0.000 1.085 266 I CA 1.455 62.737 61.300 -0.030 0.000 1.347 266 I CB -0.298 37.692 38.000 -0.016 0.000 1.044 266 I HN 0.338 nan 8.210 nan 0.000 0.408 267 I N -1.495 119.073 120.570 -0.003 0.000 3.564 267 I HA 0.261 4.430 4.170 -0.001 0.000 0.294 267 I C 1.328 177.466 176.117 0.034 0.000 1.289 267 I CA 0.760 62.073 61.300 0.022 0.000 1.325 267 I CB -0.341 37.685 38.000 0.043 0.000 1.039 267 I HN 0.334 nan 8.210 nan 0.000 0.474 268 G N 1.748 110.554 108.800 0.009 0.000 2.141 268 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.242 268 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.242 268 G C 0.067 174.965 174.900 -0.003 0.000 0.982 268 G CA -0.246 44.850 45.100 -0.007 0.000 0.662 268 G HN 0.350 nan 8.290 nan 0.000 0.527 269 K N 0.725 121.151 120.400 0.043 0.000 2.222 269 K HA 0.305 4.625 4.320 -0.001 0.000 0.243 269 K C 1.191 177.787 176.600 -0.007 0.000 1.160 269 K CA -0.281 56.009 56.287 0.006 0.000 1.090 269 K CB 1.214 33.766 32.500 0.087 0.000 1.694 269 K HN 0.403 nan 8.250 nan 0.000 0.361 270 E N 1.713 121.889 120.200 -0.040 0.000 2.110 270 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 270 E C 0.765 177.342 176.600 -0.038 0.000 0.988 270 E CA 1.612 57.992 56.400 -0.033 0.000 0.804 270 E CB 0.282 29.950 29.700 -0.053 0.000 0.745 270 E HN 0.337 nan 8.360 nan 0.000 0.458 271 D N -0.076 120.274 120.400 -0.083 0.000 2.097 271 D HA -0.158 4.482 4.640 -0.001 0.000 0.195 271 D C 2.105 178.308 176.300 -0.162 0.000 0.989 271 D CA 1.334 55.268 54.000 -0.109 0.000 0.827 271 D CB -0.196 40.532 40.800 -0.121 0.000 0.966 271 D HN 0.319 nan 8.370 nan 0.000 0.456 272 I N 0.666 121.097 120.570 -0.232 0.000 2.226 272 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 272 I C 2.583 178.473 176.117 -0.378 0.000 1.100 272 I CA 0.949 62.007 61.300 -0.403 0.000 1.374 272 I CB -0.419 37.166 38.000 -0.692 0.000 1.057 272 I HN 0.156 nan 8.210 nan 0.000 0.413 273 H N 1.973 120.869 119.070 -0.290 0.000 2.319 273 H HA -0.222 4.334 4.556 -0.001 0.000 0.299 273 H C 2.449 177.677 175.328 -0.168 0.000 1.092 273 H CA 2.041 57.979 56.048 -0.183 0.000 1.302 273 H CB -0.012 29.690 29.762 -0.101 0.000 1.373 273 H HN 0.211 nan 8.280 nan 0.000 0.497 274 R N 0.190 120.593 120.500 -0.162 0.000 2.091 274 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 274 R C 2.758 178.954 176.300 -0.173 0.000 1.136 274 R CA 1.666 57.671 56.100 -0.159 0.000 0.959 274 R CB -0.352 29.906 30.300 -0.069 0.000 0.856 274 R HN 0.208 nan 8.270 nan 0.000 0.437 275 S N -0.042 115.540 115.700 -0.196 0.000 2.356 275 S HA -0.086 4.384 4.470 -0.001 0.000 0.223 275 S C 1.836 176.294 174.600 -0.237 0.000 1.032 275 S CA 0.948 59.033 58.200 -0.192 0.000 1.005 275 S CB -0.120 62.949 63.200 -0.218 0.000 0.867 275 S HN 0.274 nan 8.310 nan 0.000 0.449 276 L N 1.489 122.496 121.223 -0.360 0.000 2.093 276 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 276 L C 2.534 179.234 176.870 -0.283 0.000 1.085 276 L CA 1.125 55.695 54.840 -0.449 0.000 0.755 276 L CB -1.308 40.329 42.059 -0.704 0.000 0.904 276 L HN 0.184 nan 8.230 nan 0.000 0.435 277 V N -0.245 119.495 119.914 -0.290 0.000 2.287 277 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 277 V C 2.436 178.473 176.094 -0.095 0.000 1.053 277 V CA 1.874 64.066 62.300 -0.181 0.000 1.027 277 V CB -0.512 31.194 31.823 -0.196 0.000 0.646 277 V HN 0.502 nan 8.190 nan 0.000 0.447 278 E N 0.190 120.366 120.200 -0.041 0.000 2.072 278 E HA -0.273 4.076 4.350 -0.001 0.000 0.191 278 E C 2.156 178.704 176.600 -0.087 0.000 0.985 278 E CA 1.469 57.874 56.400 0.008 0.000 0.801 278 E CB -0.182 29.587 29.700 0.114 0.000 0.750 278 E HN 0.857 nan 8.360 nan 0.000 0.452 279 E N 1.454 121.611 120.200 -0.072 0.000 2.106 279 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 279 E C 2.030 178.617 176.600 -0.021 0.000 0.984 279 E CA 0.738 57.114 56.400 -0.039 0.000 0.806 279 E CB -0.376 29.311 29.700 -0.022 0.000 0.750 279 E HN 0.189 nan 8.360 nan 0.000 0.458 280 L N 0.926 122.139 121.223 -0.016 0.000 2.083 280 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 280 L C 2.119 178.960 176.870 -0.047 0.000 1.083 280 L CA 2.286 57.126 54.840 0.001 0.000 0.752 280 L CB -0.825 41.236 42.059 0.003 0.000 0.899 280 L HN 0.225 nan 8.230 nan 0.000 0.433 281 T N -0.496 113.953 114.554 -0.174 0.000 2.746 281 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 281 T C 1.857 176.453 174.700 -0.175 0.000 1.039 281 T CA 1.785 63.708 62.100 -0.295 0.000 1.142 281 T CB -0.127 68.204 68.868 -0.895 0.000 0.866 281 T HN 0.360 nan 8.240 nan 0.000 0.444 282 K N 0.587 120.902 120.400 -0.142 0.000 2.025 282 K HA 0.051 4.371 4.320 -0.001 0.000 0.207 282 K C 2.199 178.804 176.600 0.007 0.000 1.049 282 K CA 0.907 57.163 56.287 -0.051 0.000 0.933 282 K CB -0.188 32.294 32.500 -0.029 0.000 0.714 282 K HN 0.185 nan 8.250 nan 0.000 0.438 283 I N 1.523 122.108 120.570 0.025 0.000 2.361 283 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 283 I C 2.032 178.228 176.117 0.132 0.000 1.133 283 I CA 1.377 62.719 61.300 0.070 0.000 1.413 283 I CB -0.846 37.198 38.000 0.074 0.000 1.073 283 I HN 0.087 nan 8.210 nan 0.000 0.424 284 S N 1.116 116.905 115.700 0.147 0.000 2.345 284 S HA -0.087 4.382 4.470 -0.001 0.000 0.220 284 S C 2.272 176.989 174.600 0.195 0.000 1.031 284 S CA 1.262 59.612 58.200 0.249 0.000 0.996 284 S CB -0.358 63.002 63.200 0.266 0.000 0.882 284 S HN 0.530 nan 8.310 nan 0.000 0.445 285 A N 1.645 124.527 122.820 0.104 0.000 1.986 285 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 285 A C 2.024 179.652 177.584 0.073 0.000 1.171 285 A CA 1.619 53.701 52.037 0.074 0.000 0.640 285 A CB -0.445 18.576 19.000 0.034 0.000 0.811 285 A HN 0.454 nan 8.150 nan 0.000 0.451 286 K N -0.620 119.823 120.400 0.071 0.000 2.155 286 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 286 K C 1.140 177.777 176.600 0.060 0.000 1.052 286 K CA 1.074 57.394 56.287 0.054 0.000 0.948 286 K CB 0.026 32.550 32.500 0.040 0.000 0.728 286 K HN 0.338 nan 8.250 nan 0.000 0.448 287 E N 0.840 121.100 120.200 0.100 0.000 2.476 287 E HA -0.005 4.345 4.350 -0.001 0.000 0.191 287 E C -0.349 176.332 176.600 0.136 0.000 1.064 287 E CA 0.175 56.630 56.400 0.092 0.000 0.866 287 E CB 0.311 30.077 29.700 0.109 0.000 0.952 287 E HN 0.088 nan 8.360 nan 0.000 0.492 288 K N 0.060 120.537 120.400 0.129 0.000 3.150 288 K HA -0.213 4.106 4.320 -0.001 0.000 0.267 288 K C -0.561 176.138 176.600 0.164 0.000 1.028 288 K CA 0.476 56.827 56.287 0.107 0.000 0.753 288 K CB -2.049 30.487 32.500 0.061 0.000 1.288 288 K HN 0.141 nan 8.250 nan 0.000 0.473 289 F N 0.132 120.107 119.950 0.041 0.000 2.547 289 F HA 0.248 4.774 4.527 -0.001 0.000 0.316 289 F C 0.145 175.952 175.800 0.013 0.000 1.121 289 F CA -0.496 57.523 58.000 0.031 0.000 0.911 289 F CB 1.515 40.575 39.000 0.099 0.000 1.179 289 F HN -0.067 nan 8.300 nan 0.000 0.443 290 T N 7.617 121.992 114.554 -0.297 0.000 2.749 290 T HA 0.322 4.672 4.350 -0.001 0.000 0.295 290 T C -2.412 172.278 174.700 -0.017 0.000 0.936 290 T CA -1.012 61.012 62.100 -0.126 0.000 1.060 290 T CB 0.736 69.490 68.868 -0.190 0.000 0.904 290 T HN 0.345 nan 8.240 nan 0.000 0.500 291 P HA 0.277 nan 4.420 nan 0.000 0.272 291 P C -2.629 174.766 177.300 0.157 0.000 1.240 291 P CA -1.506 61.759 63.100 0.275 0.000 0.791 291 P CB -0.357 31.483 31.700 0.234 0.000 0.978 292 P HA -0.090 nan 4.420 nan 0.000 0.271 292 P C 1.245 178.583 177.300 0.063 0.000 1.228 292 P CA 0.167 63.339 63.100 0.121 0.000 0.797 292 P CB 0.188 31.980 31.700 0.153 0.000 0.914 293 K N 2.276 122.693 120.400 0.028 0.000 2.057 293 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 293 K C 1.662 178.243 176.600 -0.033 0.000 1.049 293 K CA 1.922 58.207 56.287 -0.004 0.000 0.931 293 K CB -1.128 31.362 32.500 -0.016 0.000 0.714 293 K HN 0.545 nan 8.250 nan 0.000 0.440 294 E N 1.513 121.693 120.200 -0.033 0.000 2.033 294 E HA -0.216 4.134 4.350 -0.001 0.000 0.199 294 E C 2.130 178.667 176.600 -0.104 0.000 1.011 294 E CA 2.527 58.864 56.400 -0.106 0.000 0.815 294 E CB -0.036 29.659 29.700 -0.009 0.000 0.755 294 E HN 0.201 nan 8.360 nan 0.000 0.451 295 V N 0.109 120.059 119.914 0.060 0.000 2.307 295 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 295 V C 2.602 178.789 176.094 0.155 0.000 1.045 295 V CA 2.572 64.961 62.300 0.149 0.000 1.024 295 V CB -1.722 30.176 31.823 0.126 0.000 0.651 295 V HN 0.514 nan 8.190 nan 0.000 0.449 296 T N -1.610 113.008 114.554 0.107 0.000 2.685 296 T HA -0.356 3.993 4.350 -0.001 0.000 0.268 296 T C 1.857 176.649 174.700 0.155 0.000 1.034 296 T CA 2.508 64.688 62.100 0.134 0.000 1.149 296 T CB -0.701 68.216 68.868 0.082 0.000 0.860 296 T HN 0.444 nan 8.240 nan 0.000 0.449 297 M N 0.500 120.141 119.600 0.068 0.000 2.077 297 M HA 0.147 4.627 4.480 -0.001 0.000 0.261 297 M C 2.089 178.478 176.300 0.148 0.000 1.070 297 M CA 1.373 56.699 55.300 0.044 0.000 1.125 297 M CB -0.806 31.748 32.600 -0.076 0.000 1.339 297 M HN 0.382 nan 8.290 nan 0.000 0.409 298 Y N -1.880 118.489 120.300 0.115 0.000 2.193 298 Y HA -0.374 4.175 4.550 -0.001 0.000 0.285 298 Y C 2.369 178.342 175.900 0.123 0.000 1.166 298 Y CA 1.387 59.561 58.100 0.124 0.000 1.181 298 Y CB -0.457 38.103 38.460 0.166 0.000 0.976 298 Y HN 0.344 nan 8.280 nan 0.000 0.520 299 Y N 0.881 121.287 120.300 0.177 0.000 2.060 299 Y HA -0.332 4.217 4.550 -0.001 0.000 0.276 299 Y C 2.648 178.587 175.900 0.066 0.000 1.127 299 Y CA 2.046 60.197 58.100 0.085 0.000 1.104 299 Y CB -0.531 37.965 38.460 0.061 0.000 0.983 299 Y HN 0.076 nan 8.280 nan 0.000 0.483 300 E N 0.627 120.794 120.200 -0.055 0.000 2.086 300 E HA -0.237 4.112 4.350 -0.001 0.000 0.200 300 E C 0.220 176.749 176.600 -0.118 0.000 1.012 300 E CA 1.241 57.544 56.400 -0.162 0.000 0.812 300 E CB -0.234 29.468 29.700 0.003 0.000 0.743 300 E HN 0.492 nan 8.360 nan 0.000 0.453 301 N N 0.000 118.694 118.700 -0.011 0.000 1.763 301 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 301 N CA 0.000 53.056 53.050 0.011 0.000 0.885 301 N CB 0.000 38.525 38.487 0.063 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667