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 2axu_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 DYEIVSNLLN VLPYEEVSSI IKPXYPIVDS FGKDYDLTIQ TVLKNALTIS DATA SEQUENCE IXNRNLKEAQ YYINQFEHLK TIKNISINGY YDLEINYLKQ IYQFLTDKNI DATA SEQUENCE DSYLNAVNII NIFKIIGKED IHRSLVEELT KISAKEKFTP PKEVTMYYEN DATA SEQUENCE YV 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 0.000 175.791 175.800 -0.014 0.000 0.967 2 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 2 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 3 K N 1.394 121.822 120.400 0.045 0.000 3.127 3 K HA 0.473 4.792 4.320 -0.001 0.000 0.236 3 K C 0.995 177.610 176.600 0.026 0.000 1.271 3 K CA -0.219 56.092 56.287 0.040 0.000 1.224 3 K CB 0.339 32.811 32.500 -0.048 0.000 1.482 3 K HN 0.506 nan 8.250 nan 0.000 0.435 4 I N 0.396 120.995 120.570 0.048 0.000 2.361 4 I HA -0.220 3.949 4.170 -0.001 0.000 0.251 4 I C 2.350 178.461 176.117 -0.010 0.000 1.133 4 I CA 1.382 62.689 61.300 0.011 0.000 1.413 4 I CB -0.366 37.645 38.000 0.019 0.000 1.073 4 I HN 0.513 nan 8.210 nan 0.000 0.424 5 G N 0.906 109.695 108.800 -0.018 0.000 2.418 5 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 5 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 5 G C 1.826 176.680 174.900 -0.077 0.000 1.158 5 G CA 1.105 46.158 45.100 -0.079 0.000 0.771 5 G HN 0.516 nan 8.290 nan 0.000 0.545 6 S N 0.187 115.863 115.700 -0.040 0.000 2.387 6 S HA -0.038 4.431 4.470 -0.001 0.000 0.226 6 S C 2.242 176.830 174.600 -0.021 0.000 1.026 6 S CA 1.213 59.395 58.200 -0.030 0.000 0.972 6 S CB -0.321 62.868 63.200 -0.019 0.000 0.814 6 S HN 0.090 nan 8.310 nan 0.000 0.477 7 V N 2.156 122.058 119.914 -0.019 0.000 2.515 7 V HA -0.056 4.063 4.120 -0.001 0.000 0.250 7 V C 2.461 178.553 176.094 -0.003 0.000 1.058 7 V CA 1.391 63.684 62.300 -0.011 0.000 1.064 7 V CB -0.856 30.957 31.823 -0.015 0.000 0.675 7 V HN 0.472 nan 8.190 nan 0.000 0.461 8 L N -0.294 120.920 121.223 -0.016 0.000 2.072 8 L HA -0.162 4.177 4.340 -0.001 0.000 0.205 8 L C 2.568 179.447 176.870 0.015 0.000 1.079 8 L CA 1.725 56.561 54.840 -0.007 0.000 0.752 8 L CB -0.599 41.418 42.059 -0.069 0.000 0.906 8 L HN 0.293 nan 8.230 nan 0.000 0.436 9 K N -0.110 120.288 120.400 -0.003 0.000 2.032 9 K HA -0.256 4.063 4.320 -0.001 0.000 0.209 9 K C 2.283 178.903 176.600 0.034 0.000 1.048 9 K CA 1.447 57.749 56.287 0.026 0.000 0.927 9 K CB -0.086 32.416 32.500 0.004 0.000 0.712 9 K HN 0.184 nan 8.250 nan 0.000 0.441 10 Q N 0.944 120.756 119.800 0.018 0.000 2.014 10 Q HA -0.209 4.130 4.340 -0.001 0.000 0.207 10 Q C 2.090 178.108 176.000 0.029 0.000 0.993 10 Q CA 2.117 57.931 55.803 0.018 0.000 0.850 10 Q CB -0.236 28.508 28.738 0.009 0.000 0.916 10 Q HN 0.455 nan 8.270 nan 0.000 0.417 11 I N 0.118 120.710 120.570 0.038 0.000 2.252 11 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 11 I C 2.844 179.017 176.117 0.092 0.000 1.102 11 I CA 1.180 62.514 61.300 0.057 0.000 1.385 11 I CB -0.444 37.596 38.000 0.067 0.000 1.064 11 I HN 0.228 nan 8.210 nan 0.000 0.414 12 R N 1.076 121.642 120.500 0.111 0.000 2.096 12 R HA -0.241 4.098 4.340 -0.001 0.000 0.240 12 R C 2.309 178.685 176.300 0.128 0.000 1.139 12 R CA 1.925 58.129 56.100 0.174 0.000 0.952 12 R CB -0.137 30.247 30.300 0.140 0.000 0.854 12 R HN 0.458 nan 8.270 nan 0.000 0.436 13 Q N -0.407 119.433 119.800 0.067 0.000 2.083 13 Q HA -0.190 4.150 4.340 -0.001 0.000 0.198 13 Q C 1.987 177.975 176.000 -0.020 0.000 0.969 13 Q CA 1.398 57.215 55.803 0.023 0.000 0.838 13 Q CB -0.094 28.662 28.738 0.029 0.000 0.900 13 Q HN 0.304 nan 8.270 nan 0.000 0.436 14 E N 1.596 121.791 120.200 -0.009 0.000 2.070 14 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 14 E C 1.487 178.037 176.600 -0.083 0.000 1.004 14 E CA 1.280 57.662 56.400 -0.031 0.000 0.805 14 E CB -0.252 29.444 29.700 -0.008 0.000 0.744 14 E HN 0.319 nan 8.360 nan 0.000 0.451 15 L N 0.684 121.841 121.223 -0.110 0.000 2.650 15 L HA 0.098 4.437 4.340 -0.001 0.000 0.235 15 L C 0.587 177.145 176.870 -0.521 0.000 1.149 15 L CA 0.375 55.042 54.840 -0.288 0.000 0.887 15 L CB -0.986 40.917 42.059 -0.261 0.000 1.021 15 L HN 0.357 nan 8.230 nan 0.000 0.441 16 N N 0.202 118.719 118.700 -0.306 0.000 2.708 16 N HA -0.236 4.503 4.740 -0.001 0.000 0.255 16 N C -1.128 174.133 175.510 -0.415 0.000 1.046 16 N CA 0.064 52.935 53.050 -0.299 0.000 0.715 16 N CB -0.440 37.886 38.487 -0.268 0.000 0.895 16 N HN 0.197 nan 8.380 nan 0.000 0.545 17 Y N 0.240 120.419 120.300 -0.202 0.000 2.509 17 Y HA 0.485 5.034 4.550 -0.001 0.000 0.341 17 Y C 0.816 176.552 175.900 -0.274 0.000 1.038 17 Y CA -0.678 57.262 58.100 -0.268 0.000 1.089 17 Y CB 1.039 39.415 38.460 -0.141 0.000 1.241 17 Y HN 0.174 nan 8.280 nan 0.000 0.468 18 H N 0.704 119.840 119.070 0.109 0.000 2.499 18 H HA 0.216 4.771 4.556 -0.001 0.000 0.352 18 H C 0.515 175.790 175.328 -0.088 0.000 1.237 18 H CA -0.312 55.741 56.048 0.008 0.000 1.343 18 H CB 1.066 30.813 29.762 -0.025 0.000 1.578 18 H HN 0.738 nan 8.280 nan 0.000 0.577 19 Q N 0.203 120.033 119.800 0.051 0.000 2.124 19 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 19 Q C 1.824 177.465 176.000 -0.600 0.000 0.977 19 Q CA 1.316 57.032 55.803 -0.144 0.000 0.850 19 Q CB -0.030 28.809 28.738 0.167 0.000 0.901 19 Q HN 0.443 nan 8.270 nan 0.000 0.429 20 I N 1.446 121.687 120.570 -0.548 0.000 2.567 20 I HA -0.216 3.953 4.170 -0.001 0.000 0.257 20 I C 1.490 177.212 176.117 -0.660 0.000 1.184 20 I CA 1.192 61.924 61.300 -0.946 0.000 1.451 20 I CB -0.410 37.339 38.000 -0.417 0.000 1.089 20 I HN 0.044 nan 8.210 nan 0.000 0.441 21 D N 0.143 120.309 120.400 -0.390 0.000 2.269 21 D HA -0.043 4.596 4.640 -0.001 0.000 0.208 21 D C 2.106 178.175 176.300 -0.385 0.000 0.963 21 D CA 0.886 54.697 54.000 -0.315 0.000 0.864 21 D CB 0.268 40.927 40.800 -0.235 0.000 0.936 21 D HN 0.247 nan 8.370 nan 0.000 0.505 22 L N -0.231 120.700 121.223 -0.486 0.000 2.269 22 L HA -0.022 4.317 4.340 -0.001 0.000 0.200 22 L C 2.226 178.991 176.870 -0.176 0.000 1.069 22 L CA 0.821 55.441 54.840 -0.366 0.000 0.804 22 L CB -0.992 40.740 42.059 -0.544 0.000 0.987 22 L HN 0.158 nan 8.230 nan 0.000 0.468 23 Y N -0.310 119.770 120.300 -0.367 0.000 2.523 23 Y HA 0.147 4.696 4.550 -0.001 0.000 0.279 23 Y C 1.562 177.455 175.900 -0.012 0.000 1.139 23 Y CA -0.181 57.874 58.100 -0.075 0.000 1.296 23 Y CB -0.806 37.581 38.460 -0.121 0.000 1.045 23 Y HN 0.134 nan 8.280 nan 0.000 0.538 24 S N 1.179 116.742 115.700 -0.228 0.000 2.711 24 S HA 0.365 4.834 4.470 -0.001 0.000 0.335 24 S C 1.132 175.742 174.600 0.016 0.000 1.175 24 S CA 0.294 58.443 58.200 -0.084 0.000 1.372 24 S CB -0.521 62.562 63.200 -0.195 0.000 1.337 24 S HN 1.227 nan 8.310 nan 0.000 0.572 25 G N 2.608 111.460 108.800 0.088 0.000 2.192 25 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.193 25 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.193 25 G C -0.060 174.882 174.900 0.071 0.000 0.999 25 G CA -0.074 45.062 45.100 0.059 0.000 0.659 25 G HN 0.689 nan 8.290 nan 0.000 0.503 29 K N 1.071 121.046 120.400 -0.708 0.000 2.025 29 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 29 K C 2.114 178.508 176.600 -0.342 0.000 1.049 29 K CA 2.256 57.978 56.287 -0.940 0.000 0.933 29 K CB -0.649 31.566 32.500 -0.476 0.000 0.714 29 K HN 0.723 nan 8.250 nan 0.000 0.438 30 S N 0.027 115.617 115.700 -0.184 0.000 2.399 30 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 30 S C 1.984 176.547 174.600 -0.060 0.000 1.022 30 S CA 1.260 59.409 58.200 -0.084 0.000 0.983 30 S CB -0.491 62.676 63.200 -0.056 0.000 0.803 30 S HN 0.149 nan 8.310 nan 0.000 0.480 31 V N 0.502 120.377 119.914 -0.065 0.000 2.379 31 V HA -0.083 4.036 4.120 -0.001 0.000 0.245 31 V C 2.244 178.340 176.094 0.003 0.000 1.044 31 V CA 1.814 64.103 62.300 -0.019 0.000 1.036 31 V CB -1.117 30.711 31.823 0.008 0.000 0.664 31 V HN 0.602 nan 8.190 nan 0.000 0.453 32 Y N 0.573 120.810 120.300 -0.105 0.000 2.181 32 Y HA -0.218 4.331 4.550 -0.001 0.000 0.288 32 Y C 2.396 178.270 175.900 -0.043 0.000 1.146 32 Y CA 1.558 59.632 58.100 -0.045 0.000 1.164 32 Y CB -0.056 38.400 38.460 -0.007 0.000 0.982 32 Y HN 0.086 nan 8.280 nan 0.000 0.515 33 I N 0.811 121.406 120.570 0.042 0.000 2.118 33 I HA -0.370 3.799 4.170 -0.001 0.000 0.241 33 I C 2.206 178.264 176.117 -0.099 0.000 1.070 33 I CA 1.803 63.103 61.300 -0.000 0.000 1.327 33 I CB -1.361 36.652 38.000 0.022 0.000 1.034 33 I HN 0.306 nan 8.210 nan 0.000 0.405 34 K N 0.445 120.797 120.400 -0.079 0.000 2.020 34 K HA -0.185 4.134 4.320 -0.001 0.000 0.212 34 K C 2.145 178.677 176.600 -0.113 0.000 1.050 34 K CA 1.606 57.849 56.287 -0.073 0.000 0.929 34 K CB -0.426 32.046 32.500 -0.046 0.000 0.714 34 K HN 0.149 nan 8.250 nan 0.000 0.443 35 V N 2.040 121.848 119.914 -0.176 0.000 2.231 35 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 35 V C 2.065 178.011 176.094 -0.247 0.000 1.054 35 V CA 1.961 64.136 62.300 -0.209 0.000 1.015 35 V CB -0.481 31.173 31.823 -0.282 0.000 0.638 35 V HN 0.378 nan 8.190 nan 0.000 0.444 36 E N 0.157 120.124 120.200 -0.388 0.000 2.204 36 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 36 E C 2.095 178.619 176.600 -0.128 0.000 0.990 36 E CA 1.183 57.421 56.400 -0.270 0.000 0.821 36 E CB -0.276 29.263 29.700 -0.268 0.000 0.750 36 E HN 0.625 nan 8.360 nan 0.000 0.477 37 A N 1.090 123.847 122.820 -0.106 0.000 2.206 37 A HA -0.090 4.229 4.320 -0.001 0.000 0.211 37 A C 0.234 177.799 177.584 -0.031 0.000 1.158 37 A CA 0.495 52.501 52.037 -0.052 0.000 0.761 37 A CB 0.175 19.151 19.000 -0.040 0.000 0.801 37 A HN 0.105 nan 8.150 nan 0.000 0.473 38 D N -1.099 119.278 120.400 -0.038 0.000 2.947 38 D HA -0.125 4.514 4.640 -0.001 0.000 0.224 38 D C 0.672 176.973 176.300 0.003 0.000 1.132 38 D CA 1.307 55.307 54.000 0.000 0.000 0.801 38 D CB -1.675 39.146 40.800 0.034 0.000 1.097 38 D HN 0.668 nan 8.370 nan 0.000 0.431 39 S N -0.761 114.928 115.700 -0.018 0.000 2.601 39 S HA 0.308 4.777 4.470 -0.001 0.000 0.244 39 S C 0.431 175.019 174.600 -0.021 0.000 1.001 39 S CA -0.493 57.697 58.200 -0.015 0.000 0.984 39 S CB 1.007 64.197 63.200 -0.017 0.000 0.842 39 S HN 0.387 nan 8.310 nan 0.000 0.474 40 R N 1.600 122.087 120.500 -0.022 0.000 2.868 40 R HA 0.281 4.620 4.340 -0.001 0.000 0.262 40 R C -3.312 172.981 176.300 -0.012 0.000 1.163 40 R CA -0.962 55.127 56.100 -0.018 0.000 1.105 40 R CB 1.148 31.438 30.300 -0.017 0.000 1.270 40 R HN 0.132 nan 8.270 nan 0.000 0.437 41 P HA 0.071 nan 4.420 nan 0.000 0.268 41 P C -0.432 176.879 177.300 0.017 0.000 1.205 41 P CA -0.133 62.959 63.100 -0.013 0.000 0.771 41 P CB 0.962 32.642 31.700 -0.033 0.000 0.858 42 I N 1.707 122.299 120.570 0.037 0.000 2.377 42 I HA 0.199 4.368 4.170 -0.001 0.000 0.293 42 I C 0.400 176.552 176.117 0.057 0.000 0.987 42 I CA -0.612 60.733 61.300 0.075 0.000 1.185 42 I CB 1.531 39.608 38.000 0.128 0.000 1.341 42 I HN 0.438 nan 8.210 nan 0.000 0.455 43 S N 5.379 121.105 115.700 0.044 0.000 2.584 43 S HA 0.188 4.657 4.470 -0.001 0.000 0.273 43 S C 1.154 175.780 174.600 0.043 0.000 1.311 43 S CA -0.776 57.440 58.200 0.027 0.000 1.034 43 S CB 1.783 64.984 63.200 0.002 0.000 0.939 43 S HN 0.570 nan 8.310 nan 0.000 0.513 44 V N 2.096 122.044 119.914 0.057 0.000 2.278 44 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 44 V C 2.774 178.887 176.094 0.031 0.000 1.062 44 V CA 2.542 64.902 62.300 0.101 0.000 1.038 44 V CB -1.193 30.655 31.823 0.042 0.000 0.646 44 V HN 1.068 nan 8.190 nan 0.000 0.447 45 E N -0.201 119.976 120.200 -0.038 0.000 2.051 45 E HA -0.260 4.089 4.350 -0.001 0.000 0.192 45 E C 2.225 178.744 176.600 -0.135 0.000 0.991 45 E CA 1.644 57.992 56.400 -0.088 0.000 0.799 45 E CB -0.074 29.578 29.700 -0.080 0.000 0.748 45 E HN 0.737 nan 8.360 nan 0.000 0.449 46 E N 0.284 120.390 120.200 -0.157 0.000 2.058 46 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 46 E C 2.177 178.466 176.600 -0.518 0.000 0.997 46 E CA 1.035 57.205 56.400 -0.384 0.000 0.801 46 E CB -0.173 29.381 29.700 -0.243 0.000 0.746 46 E HN 0.197 nan 8.360 nan 0.000 0.450 47 L N 0.915 122.082 121.223 -0.094 0.000 2.083 47 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 47 L C 2.312 179.320 176.870 0.230 0.000 1.083 47 L CA 1.778 56.703 54.840 0.142 0.000 0.752 47 L CB -0.656 41.543 42.059 0.235 0.000 0.899 47 L HN -0.017 nan 8.230 nan 0.000 0.433 48 S N -1.135 114.670 115.700 0.175 0.000 2.402 48 S HA -0.178 4.291 4.470 -0.001 0.000 0.229 48 S C 2.053 176.659 174.600 0.009 0.000 1.021 48 S CA 1.306 59.556 58.200 0.084 0.000 0.974 48 S CB -0.132 62.966 63.200 -0.170 0.000 0.800 48 S HN 0.555 nan 8.310 nan 0.000 0.484 49 K N -0.323 120.005 120.400 -0.120 0.000 2.062 49 K HA 0.027 4.347 4.320 -0.001 0.000 0.205 49 K C 1.704 178.290 176.600 -0.023 0.000 1.051 49 K CA 1.355 57.558 56.287 -0.139 0.000 0.941 49 K CB -0.289 32.053 32.500 -0.263 0.000 0.719 49 K HN 0.344 nan 8.250 nan 0.000 0.440 50 F N 1.495 121.488 119.950 0.072 0.000 2.134 50 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 50 F C 2.512 178.338 175.800 0.045 0.000 1.097 50 F CA 0.845 58.881 58.000 0.060 0.000 1.264 50 F CB -1.021 38.044 39.000 0.109 0.000 1.001 50 F HN -0.083 nan 8.300 nan 0.000 0.479 51 S N -0.553 115.298 115.700 0.252 0.000 2.374 51 S HA -0.253 4.216 4.470 -0.001 0.000 0.227 51 S C 2.063 176.739 174.600 0.127 0.000 1.037 51 S CA 1.525 59.836 58.200 0.186 0.000 1.024 51 S CB -0.380 62.962 63.200 0.238 0.000 0.861 51 S HN 0.480 nan 8.310 nan 0.000 0.456 52 E N 0.591 120.847 120.200 0.092 0.000 2.152 52 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 52 E C 2.224 178.845 176.600 0.036 0.000 0.983 52 E CA 0.505 56.937 56.400 0.054 0.000 0.818 52 E CB 0.076 29.790 29.700 0.023 0.000 0.758 52 E HN 0.385 nan 8.360 nan 0.000 0.467 53 R N -0.033 120.483 120.500 0.026 0.000 2.090 53 R HA -0.016 4.323 4.340 -0.001 0.000 0.228 53 R C 2.428 178.665 176.300 -0.104 0.000 1.110 53 R CA 0.790 56.851 56.100 -0.065 0.000 0.973 53 R CB -0.104 30.140 30.300 -0.092 0.000 0.869 53 R HN 0.243 nan 8.270 nan 0.000 0.440 54 L N -0.460 120.765 121.223 0.003 0.000 2.395 54 L HA 0.109 4.448 4.340 -0.001 0.000 0.218 54 L C 1.366 178.329 176.870 0.156 0.000 1.130 54 L CA 0.662 55.569 54.840 0.113 0.000 0.826 54 L CB -0.239 41.900 42.059 0.134 0.000 0.941 54 L HN 0.455 nan 8.230 nan 0.000 0.451 55 G N 0.372 109.236 108.800 0.106 0.000 2.155 55 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 55 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 55 G C 0.171 175.129 174.900 0.097 0.000 0.983 55 G CA 0.268 45.427 45.100 0.099 0.000 0.676 55 G HN 0.168 nan 8.290 nan 0.000 0.528 56 V N 0.960 120.937 119.914 0.105 0.000 2.483 56 V HA 0.438 4.557 4.120 -0.001 0.000 0.295 56 V C 0.833 176.994 176.094 0.111 0.000 1.035 56 V CA -1.287 61.072 62.300 0.098 0.000 0.896 56 V CB 1.749 33.625 31.823 0.089 0.000 0.986 56 V HN 0.409 nan 8.190 nan 0.000 0.447 57 N N 2.447 121.220 118.700 0.120 0.000 2.217 57 N HA -0.151 4.588 4.740 -0.001 0.000 0.268 57 N C 0.793 176.403 175.510 0.166 0.000 1.290 57 N CA 0.550 53.700 53.050 0.165 0.000 0.831 57 N CB 0.128 38.724 38.487 0.180 0.000 1.057 57 N HN 0.708 nan 8.380 nan 0.000 0.481 58 F N 5.215 125.167 119.950 0.004 0.000 2.065 58 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 58 F C 1.462 177.187 175.800 -0.126 0.000 1.112 58 F CA 1.651 59.581 58.000 -0.117 0.000 1.212 58 F CB -0.323 38.502 39.000 -0.292 0.000 0.975 58 F HN 0.586 nan 8.300 nan 0.000 0.476 59 F N 0.455 120.550 119.950 0.242 0.000 2.293 59 F HA -0.129 4.398 4.527 -0.001 0.000 0.300 59 F C 2.524 178.337 175.800 0.023 0.000 1.086 59 F CA 1.485 59.559 58.000 0.124 0.000 1.375 59 F CB -0.614 38.491 39.000 0.175 0.000 1.045 59 F HN 0.100 nan 8.300 nan 0.000 0.516 60 E N 0.934 121.249 120.200 0.192 0.000 2.072 60 E HA -0.171 4.179 4.350 -0.001 0.000 0.190 60 E C 2.279 178.898 176.600 0.032 0.000 0.982 60 E CA 1.081 57.546 56.400 0.108 0.000 0.803 60 E CB -0.134 29.625 29.700 0.098 0.000 0.755 60 E HN 0.393 nan 8.360 nan 0.000 0.453 61 I N 1.095 121.651 120.570 -0.024 0.000 2.264 61 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 61 I C 2.394 178.448 176.117 -0.105 0.000 1.111 61 I CA 0.879 62.135 61.300 -0.072 0.000 1.382 61 I CB -0.224 37.703 38.000 -0.121 0.000 1.060 61 I HN 0.225 nan 8.210 nan 0.000 0.418 62 L N 0.307 121.433 121.223 -0.163 0.000 2.056 62 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 62 L C 2.356 179.215 176.870 -0.018 0.000 1.078 62 L CA 1.263 56.032 54.840 -0.119 0.000 0.749 62 L CB -0.663 41.314 42.059 -0.137 0.000 0.901 62 L HN 0.336 nan 8.230 nan 0.000 0.433 63 N N 0.248 118.962 118.700 0.024 0.000 2.188 63 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 63 N C 1.895 177.413 175.510 0.012 0.000 1.018 63 N CA 1.097 54.169 53.050 0.036 0.000 0.858 63 N CB -0.139 38.384 38.487 0.059 0.000 0.989 63 N HN 0.304 nan 8.380 nan 0.000 0.426 64 R N 0.532 121.035 120.500 0.004 0.000 2.148 64 R HA 0.062 4.402 4.340 -0.001 0.000 0.227 64 R C 1.700 177.990 176.300 -0.017 0.000 1.103 64 R CA 0.924 57.022 56.100 -0.003 0.000 0.983 64 R CB -0.043 30.257 30.300 -0.000 0.000 0.874 64 R HN 0.133 nan 8.270 nan 0.000 0.451 65 A N 0.479 123.285 122.820 -0.024 0.000 2.251 65 A HA 0.312 4.631 4.320 -0.001 0.000 0.209 65 A C 0.792 178.350 177.584 -0.044 0.000 1.187 65 A CA 0.755 52.773 52.037 -0.032 0.000 0.823 65 A CB 0.112 19.095 19.000 -0.028 0.000 0.846 65 A HN 0.421 nan 8.150 nan 0.000 0.486 72 V N 3.827 123.765 119.914 0.039 0.000 2.332 72 V HA 0.077 4.196 4.120 -0.001 0.000 0.248 72 V C 0.272 176.423 176.094 0.094 0.000 1.055 72 V CA 2.798 65.141 62.300 0.071 0.000 1.038 72 V CB -0.912 30.973 31.823 0.103 0.000 0.651 72 V HN 0.818 nan 8.190 nan 0.000 0.450 73 N N -1.876 116.869 118.700 0.075 0.000 2.509 73 N HA 0.220 4.959 4.740 -0.001 0.000 0.280 73 N C 0.531 176.078 175.510 0.061 0.000 1.306 73 N CA -0.117 52.978 53.050 0.075 0.000 0.782 73 N CB 0.850 39.380 38.487 0.072 0.000 1.493 73 N HN 0.159 nan 8.380 nan 0.000 0.498 74 E N -0.285 119.961 120.200 0.077 0.000 2.136 74 E HA -0.294 4.056 4.350 -0.001 0.000 0.202 74 E C 0.615 177.259 176.600 0.073 0.000 1.019 74 E CA 2.255 58.712 56.400 0.095 0.000 0.819 74 E CB -0.252 29.529 29.700 0.136 0.000 0.739 74 E HN 0.691 nan 8.360 nan 0.000 0.458 75 T N -0.372 114.186 114.554 0.007 0.000 2.788 75 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 75 T C 1.578 176.221 174.700 -0.095 0.000 1.044 75 T CA 1.087 63.081 62.100 -0.177 0.000 1.139 75 T CB -0.468 68.249 68.868 -0.252 0.000 0.867 75 T HN 0.443 nan 8.240 nan 0.000 0.454 76 G N 1.665 110.452 108.800 -0.022 0.000 2.404 76 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 76 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 76 G C 1.591 176.502 174.900 0.017 0.000 1.174 76 G CA 0.586 45.686 45.100 0.001 0.000 0.780 76 G HN 0.416 nan 8.290 nan 0.000 0.537 77 K N 0.346 120.767 120.400 0.035 0.000 2.044 77 K HA -0.113 4.206 4.320 -0.001 0.000 0.210 77 K C 2.419 179.059 176.600 0.066 0.000 1.049 77 K CA 1.383 57.700 56.287 0.051 0.000 0.927 77 K CB -0.135 32.403 32.500 0.063 0.000 0.713 77 K HN 0.258 nan 8.250 nan 0.000 0.443 78 E N 0.912 121.159 120.200 0.078 0.000 2.153 78 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 78 E C 1.896 178.560 176.600 0.106 0.000 0.988 78 E CA 1.072 57.548 56.400 0.127 0.000 0.811 78 E CB 0.008 29.804 29.700 0.161 0.000 0.746 78 E HN 0.308 nan 8.360 nan 0.000 0.466 79 K N 0.398 120.823 120.400 0.043 0.000 2.031 79 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 79 K C 2.182 178.795 176.600 0.022 0.000 1.049 79 K CA 0.315 56.619 56.287 0.029 0.000 0.939 79 K CB -0.150 32.353 32.500 0.005 0.000 0.717 79 K HN 0.065 nan 8.250 nan 0.000 0.438 80 L N 1.423 122.661 121.223 0.025 0.000 2.042 80 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 80 L C 2.179 179.062 176.870 0.023 0.000 1.076 80 L CA 1.362 56.215 54.840 0.021 0.000 0.749 80 L CB -0.793 41.281 42.059 0.026 0.000 0.893 80 L HN 0.167 nan 8.230 nan 0.000 0.432 81 L N -0.204 121.043 121.223 0.040 0.000 2.349 81 L HA -0.175 4.165 4.340 -0.001 0.000 0.220 81 L C 2.307 179.172 176.870 -0.008 0.000 1.130 81 L CA 1.286 56.153 54.840 0.044 0.000 0.791 81 L CB -0.379 41.737 42.059 0.095 0.000 0.918 81 L HN 0.208 nan 8.230 nan 0.000 0.444 82 I N -1.450 119.090 120.570 -0.050 0.000 2.676 82 I HA -0.229 3.941 4.170 -0.001 0.000 0.259 82 I C 2.328 178.417 176.117 -0.046 0.000 1.194 82 I CA 1.096 62.304 61.300 -0.153 0.000 1.473 82 I CB -0.329 37.578 38.000 -0.155 0.000 1.096 82 I HN 0.407 nan 8.210 nan 0.000 0.443 83 S N 0.832 116.534 115.700 0.004 0.000 2.377 83 S HA -0.098 4.371 4.470 -0.001 0.000 0.223 83 S C 1.919 176.584 174.600 0.109 0.000 1.030 83 S CA 0.433 58.674 58.200 0.068 0.000 0.970 83 S CB -0.307 62.917 63.200 0.040 0.000 0.830 83 S HN 0.351 nan 8.310 nan 0.000 0.473 84 K N 1.261 121.698 120.400 0.061 0.000 2.063 84 K HA 0.062 4.381 4.320 -0.001 0.000 0.208 84 K C 2.057 178.691 176.600 0.057 0.000 1.048 84 K CA 1.690 58.010 56.287 0.054 0.000 0.928 84 K CB -0.489 32.035 32.500 0.040 0.000 0.713 84 K HN 0.419 nan 8.250 nan 0.000 0.442 85 I N 0.117 120.718 120.570 0.052 0.000 2.439 85 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 85 I C 2.148 178.344 176.117 0.131 0.000 1.139 85 I CA 0.716 62.055 61.300 0.064 0.000 1.438 85 I CB -0.175 37.826 38.000 0.002 0.000 1.085 85 I HN 0.059 nan 8.210 nan 0.000 0.427 86 F N 2.052 122.023 119.950 0.035 0.000 2.269 86 F HA -0.190 4.336 4.527 -0.001 0.000 0.301 86 F C 2.343 178.273 175.800 0.216 0.000 1.082 86 F CA 1.714 59.794 58.000 0.134 0.000 1.360 86 F CB -0.267 38.747 39.000 0.023 0.000 1.041 86 F HN 0.069 nan 8.300 nan 0.000 0.512 87 T N -2.947 111.611 114.554 0.005 0.000 3.134 87 T HA 0.259 4.608 4.350 -0.001 0.000 0.260 87 T C 0.166 174.813 174.700 -0.089 0.000 1.027 87 T CA -0.338 61.715 62.100 -0.079 0.000 0.913 87 T CB -0.489 68.388 68.868 0.015 0.000 1.046 87 T HN 0.202 nan 8.240 nan 0.000 0.553 88 N N 1.475 120.112 118.700 -0.104 0.000 2.635 88 N HA 0.194 4.933 4.740 -0.001 0.000 0.252 88 N C -2.705 172.729 175.510 -0.126 0.000 1.589 88 N CA -0.745 52.239 53.050 -0.109 0.000 0.828 88 N CB 1.716 40.182 38.487 -0.034 0.000 1.403 88 N HN 0.107 nan 8.380 nan 0.000 0.518 89 P HA -0.234 nan 4.420 nan 0.000 0.219 89 P C 0.904 178.162 177.300 -0.070 0.000 1.151 89 P CA 1.684 64.613 63.100 -0.286 0.000 0.850 89 P CB 0.085 31.347 31.700 -0.731 0.000 0.784 90 D N -1.160 119.187 120.400 -0.087 0.000 2.311 90 D HA -0.161 4.478 4.640 -0.001 0.000 0.212 90 D C 1.474 177.806 176.300 0.053 0.000 0.972 90 D CA 0.884 54.875 54.000 -0.015 0.000 0.887 90 D CB -1.052 39.728 40.800 -0.033 0.000 0.915 90 D HN 0.215 nan 8.370 nan 0.000 0.497 91 L N -1.256 120.009 121.223 0.069 0.000 2.567 91 L HA 0.161 4.500 4.340 -0.001 0.000 0.225 91 L C 1.660 178.635 176.870 0.174 0.000 1.119 91 L CA -0.281 54.619 54.840 0.100 0.000 0.871 91 L CB -0.278 41.825 42.059 0.073 0.000 1.036 91 L HN 0.020 nan 8.230 nan 0.000 0.459 92 F N 1.830 121.822 119.950 0.069 0.000 2.025 92 F HA -0.313 4.213 4.527 -0.001 0.000 0.297 92 F C 2.281 178.213 175.800 0.221 0.000 1.132 92 F CA 2.056 60.145 58.000 0.148 0.000 1.191 92 F CB -0.103 38.931 39.000 0.057 0.000 0.963 92 F HN 0.151 nan 8.300 nan 0.000 0.481 93 D N 0.353 120.980 120.400 0.378 0.000 2.133 93 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 93 D C 2.133 178.521 176.300 0.145 0.000 0.997 93 D CA 1.398 55.567 54.000 0.281 0.000 0.840 93 D CB -0.272 40.681 40.800 0.254 0.000 0.947 93 D HN 0.304 nan 8.370 nan 0.000 0.452 94 K N 0.858 121.325 120.400 0.111 0.000 2.025 94 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 94 K C 1.799 178.425 176.600 0.043 0.000 1.049 94 K CA 0.826 57.156 56.287 0.070 0.000 0.933 94 K CB -0.651 31.889 32.500 0.066 0.000 0.714 94 K HN 0.214 nan 8.250 nan 0.000 0.438 95 N N 0.171 118.909 118.700 0.063 0.000 2.354 95 N HA -0.063 4.677 4.740 -0.001 0.000 0.179 95 N C 1.489 176.928 175.510 -0.119 0.000 1.021 95 N CA 0.327 53.406 53.050 0.048 0.000 0.887 95 N CB -0.235 38.385 38.487 0.222 0.000 0.974 95 N HN 0.023 nan 8.380 nan 0.000 0.437 96 F N 1.994 121.721 119.950 -0.371 0.000 2.186 96 F HA -0.054 4.472 4.527 -0.001 0.000 0.299 96 F C 1.984 177.621 175.800 -0.271 0.000 1.090 96 F CA 1.304 58.969 58.000 -0.557 0.000 1.307 96 F CB -0.252 38.332 39.000 -0.692 0.000 1.019 96 F HN 0.034 nan 8.300 nan 0.000 0.489 97 Q N -0.380 119.320 119.800 -0.167 0.000 2.234 97 Q HA -0.225 4.114 4.340 -0.001 0.000 0.206 97 Q C 2.309 178.175 176.000 -0.224 0.000 0.980 97 Q CA 1.643 57.338 55.803 -0.181 0.000 0.869 97 Q CB -0.257 28.450 28.738 -0.050 0.000 0.912 97 Q HN 0.442 nan 8.270 nan 0.000 0.436 98 R N 0.140 120.519 120.500 -0.201 0.000 2.090 98 R HA -0.045 4.294 4.340 -0.001 0.000 0.219 98 R C 2.000 178.160 176.300 -0.233 0.000 1.100 98 R CA 0.570 56.567 56.100 -0.172 0.000 0.991 98 R CB 0.203 30.447 30.300 -0.092 0.000 0.893 98 R HN 0.134 nan 8.270 nan 0.000 0.443 99 I N 1.619 122.000 120.570 -0.315 0.000 2.162 99 I HA -0.200 3.969 4.170 -0.001 0.000 0.238 99 I C 2.473 178.405 176.117 -0.308 0.000 1.076 99 I CA 1.136 62.260 61.300 -0.294 0.000 1.353 99 I CB -1.357 36.367 38.000 -0.460 0.000 1.063 99 I HN 0.343 nan 8.210 nan 0.000 0.408 100 E N 1.402 121.291 120.200 -0.519 0.000 2.136 100 E HA -0.248 4.102 4.350 -0.001 0.000 0.208 100 E C -0.537 175.840 176.600 -0.371 0.000 1.035 100 E CA 2.361 58.463 56.400 -0.497 0.000 0.838 100 E CB -1.246 27.882 29.700 -0.953 0.000 0.748 100 E HN 0.272 nan 8.360 nan 0.000 0.459 101 P HA -0.066 nan 4.420 nan 0.000 0.223 101 P C 0.533 177.685 177.300 -0.246 0.000 1.151 101 P CA 1.488 64.438 63.100 -0.250 0.000 0.787 101 P CB -0.018 31.555 31.700 -0.212 0.000 0.788 102 K N -0.330 119.906 120.400 -0.273 0.000 2.358 102 K HA 0.131 4.450 4.320 -0.001 0.000 0.197 102 K C 1.782 178.245 176.600 -0.229 0.000 1.025 102 K CA -0.153 55.939 56.287 -0.324 0.000 1.104 102 K CB -0.020 32.157 32.500 -0.538 0.000 0.855 102 K HN 0.149 nan 8.250 nan 0.000 0.531 103 R N 1.042 121.438 120.500 -0.174 0.000 2.211 103 R HA -0.126 4.213 4.340 -0.001 0.000 0.240 103 R C 1.195 177.538 176.300 0.073 0.000 1.144 103 R CA 1.312 57.390 56.100 -0.036 0.000 0.992 103 R CB -0.498 29.557 30.300 -0.408 0.000 0.869 103 R HN 0.194 nan 8.270 nan 0.000 0.462 104 L N 0.726 121.902 121.223 -0.079 0.000 2.693 104 L HA 0.185 4.525 4.340 -0.001 0.000 0.235 104 L C 1.220 178.068 176.870 -0.037 0.000 1.127 104 L CA -0.055 54.727 54.840 -0.097 0.000 0.914 104 L CB 0.402 42.310 42.059 -0.251 0.000 1.193 104 L HN 0.124 nan 8.230 nan 0.000 0.502 105 T N -0.052 114.479 114.554 -0.039 0.000 2.737 105 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 105 T C 0.939 175.696 174.700 0.096 0.000 1.040 105 T CA 1.565 63.648 62.100 -0.028 0.000 1.142 105 T CB -0.117 68.642 68.868 -0.181 0.000 0.861 105 T HN 0.563 nan 8.240 nan 0.000 0.456 106 S N -1.530 114.290 115.700 0.199 0.000 2.615 106 S HA 0.437 4.907 4.470 -0.001 0.000 0.268 106 S C 0.352 175.081 174.600 0.215 0.000 1.146 106 S CA -0.925 57.388 58.200 0.187 0.000 0.818 106 S CB 0.545 63.876 63.200 0.219 0.000 1.111 106 S HN 0.039 nan 8.310 nan 0.000 0.465 107 L N 1.064 122.385 121.223 0.163 0.000 2.201 107 L HA -0.068 4.271 4.340 -0.001 0.000 0.212 107 L C 2.659 179.679 176.870 0.250 0.000 1.105 107 L CA 0.933 55.906 54.840 0.221 0.000 0.775 107 L CB -0.479 41.693 42.059 0.188 0.000 0.913 107 L HN 0.662 nan 8.230 nan 0.000 0.440 108 Q N -0.605 119.288 119.800 0.154 0.000 2.046 108 Q HA -0.187 4.152 4.340 -0.001 0.000 0.200 108 Q C 2.168 178.208 176.000 0.067 0.000 0.975 108 Q CA 1.761 57.600 55.803 0.059 0.000 0.836 108 Q CB -0.456 28.233 28.738 -0.081 0.000 0.896 108 Q HN 0.469 nan 8.270 nan 0.000 0.428 109 Y N -0.440 119.960 120.300 0.166 0.000 2.274 109 Y HA -0.189 4.360 4.550 -0.001 0.000 0.290 109 Y C 2.038 178.096 175.900 0.263 0.000 1.145 109 Y CA 0.838 59.043 58.100 0.174 0.000 1.203 109 Y CB -0.409 38.120 38.460 0.115 0.000 0.984 109 Y HN 0.093 nan 8.280 nan 0.000 0.533 110 F N -0.587 119.528 119.950 0.274 0.000 2.234 110 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 110 F C 2.568 178.569 175.800 0.335 0.000 1.087 110 F CA 1.363 59.528 58.000 0.276 0.000 1.340 110 F CB -0.657 38.456 39.000 0.189 0.000 1.031 110 F HN -0.067 nan 8.300 nan 0.000 0.500 111 S N 0.345 116.179 115.700 0.225 0.000 2.355 111 S HA -0.130 4.339 4.470 -0.001 0.000 0.222 111 S C 2.226 176.882 174.600 0.094 0.000 1.031 111 S CA 1.509 59.768 58.200 0.099 0.000 0.993 111 S CB -0.484 62.796 63.200 0.134 0.000 0.859 111 S HN 0.398 nan 8.310 nan 0.000 0.453 112 I N 0.551 121.221 120.570 0.166 0.000 2.151 112 I HA -0.216 3.953 4.170 -0.001 0.000 0.243 112 I C 2.310 178.637 176.117 0.350 0.000 1.080 112 I CA 1.985 63.422 61.300 0.229 0.000 1.339 112 I CB -0.672 37.480 38.000 0.253 0.000 1.039 112 I HN 0.442 nan 8.210 nan 0.000 0.409 113 Y N 1.937 122.356 120.300 0.198 0.000 2.114 113 Y HA -0.278 4.271 4.550 -0.001 0.000 0.282 113 Y C 2.307 178.292 175.900 0.142 0.000 1.165 113 Y CA 1.703 59.910 58.100 0.178 0.000 1.148 113 Y CB -0.511 38.020 38.460 0.119 0.000 0.972 113 Y HN 0.035 nan 8.280 nan 0.000 0.504 114 L N -0.241 120.877 121.223 -0.174 0.000 2.191 114 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 114 L C 2.711 179.450 176.870 -0.218 0.000 1.103 114 L CA 1.096 55.734 54.840 -0.336 0.000 0.769 114 L CB -1.283 40.622 42.059 -0.257 0.000 0.908 114 L HN 0.477 nan 8.230 nan 0.000 0.438 115 G N -0.709 108.057 108.800 -0.057 0.000 2.421 115 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.216 115 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.216 115 G C 1.288 176.152 174.900 -0.059 0.000 1.171 115 G CA 0.583 45.645 45.100 -0.064 0.000 0.775 115 G HN 0.253 nan 8.290 nan 0.000 0.543 116 Y N 0.594 120.850 120.300 -0.073 0.000 2.224 116 Y HA -0.044 4.506 4.550 -0.001 0.000 0.289 116 Y C 2.806 178.663 175.900 -0.072 0.000 1.146 116 Y CA 0.519 58.626 58.100 0.012 0.000 1.182 116 Y CB -0.071 38.388 38.460 -0.002 0.000 0.983 116 Y HN 0.087 nan 8.280 nan 0.000 0.524 117 I N -1.315 119.115 120.570 -0.233 0.000 2.394 117 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 117 I C 2.520 178.280 176.117 -0.595 0.000 1.136 117 I CA 1.290 62.240 61.300 -0.583 0.000 1.425 117 I CB -1.446 35.910 38.000 -1.074 0.000 1.079 117 I HN 0.174 nan 8.210 nan 0.000 0.425 118 S N 1.049 116.524 115.700 -0.375 0.000 2.338 118 S HA -0.084 4.386 4.470 -0.001 0.000 0.218 118 S C 2.157 176.712 174.600 -0.075 0.000 1.032 118 S CA 0.950 58.996 58.200 -0.258 0.000 0.999 118 S CB -0.155 62.926 63.200 -0.198 0.000 0.905 118 S HN 0.299 nan 8.310 nan 0.000 0.439 119 I N 1.809 122.395 120.570 0.026 0.000 2.151 119 I HA -0.276 3.893 4.170 -0.001 0.000 0.243 119 I C 2.795 178.998 176.117 0.143 0.000 1.080 119 I CA 1.362 62.802 61.300 0.235 0.000 1.339 119 I CB -0.648 37.542 38.000 0.317 0.000 1.039 119 I HN 0.406 nan 8.210 nan 0.000 0.409 120 A N -0.035 122.756 122.820 -0.049 0.000 1.883 120 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 120 A C 2.142 179.695 177.584 -0.051 0.000 1.186 120 A CA 1.907 53.761 52.037 -0.306 0.000 0.624 120 A CB -1.307 17.457 19.000 -0.393 0.000 0.822 120 A HN 0.516 nan 8.150 nan 0.000 0.444 121 H N -2.759 116.228 119.070 -0.140 0.000 2.353 121 H HA -0.188 4.367 4.556 -0.001 0.000 0.300 121 H C 2.234 177.521 175.328 -0.067 0.000 1.090 121 H CA 1.421 57.408 56.048 -0.102 0.000 1.327 121 H CB -0.104 29.602 29.762 -0.093 0.000 1.383 121 H HN 0.789 nan 8.280 nan 0.000 0.508 122 H N 0.325 119.387 119.070 -0.014 0.000 2.290 122 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 122 H C 0.953 176.111 175.328 -0.284 0.000 1.087 122 H CA 1.724 57.674 56.048 -0.163 0.000 1.291 122 H CB -0.304 29.342 29.762 -0.193 0.000 1.369 122 H HN 0.296 nan 8.280 nan 0.000 0.492 123 Y N 0.240 120.442 120.300 -0.164 0.000 2.470 123 Y HA 0.127 4.676 4.550 -0.001 0.000 0.302 123 Y C 0.685 176.455 175.900 -0.216 0.000 1.194 123 Y CA 0.247 58.190 58.100 -0.262 0.000 1.271 123 Y CB -0.727 37.598 38.460 -0.226 0.000 1.092 123 Y HN 0.280 nan 8.280 nan 0.000 0.513 124 N N 1.015 119.668 118.700 -0.078 0.000 2.705 124 N HA -0.219 4.520 4.740 -0.001 0.000 0.255 124 N C -0.956 174.498 175.510 -0.095 0.000 1.008 124 N CA 0.420 53.419 53.050 -0.085 0.000 0.742 124 N CB -1.060 37.376 38.487 -0.085 0.000 0.906 124 N HN 0.353 nan 8.380 nan 0.000 0.541 125 I N 0.172 120.652 120.570 -0.149 0.000 2.488 125 I HA 0.200 4.369 4.170 -0.001 0.000 0.299 125 I C 0.575 176.601 176.117 -0.153 0.000 0.984 125 I CA -0.905 60.261 61.300 -0.224 0.000 1.250 125 I CB 1.162 38.842 38.000 -0.534 0.000 1.389 125 I HN 0.025 nan 8.210 nan 0.000 0.488 126 E N 4.917 125.069 120.200 -0.079 0.000 2.290 126 E HA 0.224 4.573 4.350 -0.001 0.000 0.277 126 E C -0.523 176.119 176.600 0.070 0.000 1.035 126 E CA -0.127 56.280 56.400 0.012 0.000 0.873 126 E CB 1.337 31.064 29.700 0.046 0.000 1.029 126 E HN 0.413 nan 8.360 nan 0.000 0.419 127 V N 1.076 121.066 119.914 0.126 0.000 2.564 127 V HA 0.223 4.342 4.120 -0.001 0.000 0.259 127 V C -1.953 174.334 176.094 0.321 0.000 0.936 127 V CA -1.207 61.235 62.300 0.237 0.000 0.867 127 V CB 1.360 33.253 31.823 0.116 0.000 1.076 127 V HN 0.421 nan 8.190 nan 0.000 0.476 128 P HA -0.077 nan 4.420 nan 0.000 0.225 128 P C 1.570 179.029 177.300 0.265 0.000 1.156 128 P CA 1.796 65.040 63.100 0.241 0.000 0.787 128 P CB 0.283 32.086 31.700 0.171 0.000 0.802 129 T N -3.649 111.096 114.554 0.319 0.000 2.962 129 T HA -0.147 4.202 4.350 -0.001 0.000 0.270 129 T C 1.614 176.521 174.700 0.346 0.000 1.088 129 T CA 0.324 62.593 62.100 0.281 0.000 1.127 129 T CB -1.092 67.940 68.868 0.272 0.000 0.883 129 T HN -0.106 nan 8.240 nan 0.000 0.493 130 F N 3.357 123.496 119.950 0.314 0.000 2.022 130 F HA 0.034 4.560 4.527 -0.001 0.000 0.293 130 F C 1.909 177.855 175.800 0.243 0.000 1.142 130 F CA 1.728 59.931 58.000 0.339 0.000 1.177 130 F CB -0.870 38.317 39.000 0.313 0.000 0.982 130 F HN 0.129 nan 8.300 nan 0.000 0.473 131 N N 0.382 119.210 118.700 0.213 0.000 2.247 131 N HA -0.202 4.537 4.740 -0.001 0.000 0.189 131 N C 1.559 177.065 175.510 -0.007 0.000 1.009 131 N CA 1.707 54.788 53.050 0.051 0.000 0.872 131 N CB -0.250 38.339 38.487 0.169 0.000 0.980 131 N HN 0.403 nan 8.380 nan 0.000 0.436 132 K N -1.022 119.406 120.400 0.047 0.000 2.137 132 K HA 0.058 4.378 4.320 -0.001 0.000 0.202 132 K C 1.390 177.989 176.600 -0.002 0.000 1.052 132 K CA 1.486 57.793 56.287 0.032 0.000 0.961 132 K CB 0.178 32.716 32.500 0.064 0.000 0.741 132 K HN 0.390 nan 8.250 nan 0.000 0.452 133 T N -1.639 112.910 114.554 -0.008 0.000 3.044 133 T HA 0.096 4.446 4.350 -0.001 0.000 0.260 133 T C 1.556 176.227 174.700 -0.048 0.000 1.019 133 T CA -0.311 61.776 62.100 -0.022 0.000 0.921 133 T CB 0.081 68.948 68.868 -0.002 0.000 1.053 133 T HN -0.072 nan 8.240 nan 0.000 0.533 134 I N 3.313 123.782 120.570 -0.168 0.000 2.163 134 I HA -0.137 4.032 4.170 -0.001 0.000 0.243 134 I C 2.257 178.354 176.117 -0.034 0.000 1.085 134 I CA 1.624 62.809 61.300 -0.191 0.000 1.347 134 I CB -0.782 36.803 38.000 -0.693 0.000 1.044 134 I HN 0.225 nan 8.210 nan 0.000 0.408 135 T N 0.004 114.529 114.554 -0.049 0.000 2.746 135 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 135 T C 2.060 176.768 174.700 0.013 0.000 1.039 135 T CA 1.825 63.926 62.100 0.002 0.000 1.142 135 T CB -0.640 68.226 68.868 -0.003 0.000 0.866 135 T HN 0.626 nan 8.240 nan 0.000 0.444 136 S N 1.752 117.449 115.700 -0.006 0.000 2.402 136 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 136 S C 1.626 176.218 174.600 -0.014 0.000 1.021 136 S CA 1.180 59.375 58.200 -0.008 0.000 0.974 136 S CB -0.469 62.715 63.200 -0.026 0.000 0.800 136 S HN 0.306 nan 8.310 nan 0.000 0.484 137 D N 2.071 122.451 120.400 -0.033 0.000 2.084 137 D HA -0.007 4.632 4.640 -0.001 0.000 0.194 137 D C 2.061 178.289 176.300 -0.120 0.000 0.990 137 D CA 1.283 55.221 54.000 -0.104 0.000 0.826 137 D CB -0.566 40.216 40.800 -0.031 0.000 0.971 137 D HN 0.377 nan 8.370 nan 0.000 0.453 138 L N 0.629 121.860 121.223 0.013 0.000 2.012 138 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 138 L C 2.509 179.414 176.870 0.059 0.000 1.073 138 L CA 1.112 56.006 54.840 0.090 0.000 0.748 138 L CB -0.556 41.630 42.059 0.212 0.000 0.891 138 L HN 0.026 nan 8.230 nan 0.000 0.431 139 K N -0.190 120.242 120.400 0.054 0.000 2.063 139 K HA -0.272 4.047 4.320 -0.001 0.000 0.208 139 K C 2.166 178.769 176.600 0.005 0.000 1.048 139 K CA 1.751 58.065 56.287 0.046 0.000 0.928 139 K CB -0.487 32.035 32.500 0.038 0.000 0.713 139 K HN 0.443 nan 8.250 nan 0.000 0.442 140 H N 0.358 119.360 119.070 -0.113 0.000 2.457 140 H HA -0.025 4.530 4.556 -0.001 0.000 0.294 140 H C 1.847 177.044 175.328 -0.219 0.000 1.064 140 H CA 1.170 57.129 56.048 -0.149 0.000 1.330 140 H CB 0.201 29.864 29.762 -0.164 0.000 1.395 140 H HN 0.166 nan 8.280 nan 0.000 0.541 141 L N -0.635 120.395 121.223 -0.320 0.000 2.463 141 L HA -0.014 4.326 4.340 -0.001 0.000 0.219 141 L C 0.729 177.223 176.870 -0.626 0.000 1.088 141 L CA 0.190 54.685 54.840 -0.575 0.000 0.849 141 L CB 0.195 41.758 42.059 -0.827 0.000 1.012 141 L HN 0.125 nan 8.230 nan 0.000 0.468 142 Y N -1.876 118.400 120.300 -0.041 0.000 2.706 142 Y HA 0.168 4.717 4.550 -0.001 0.000 0.255 142 Y C 1.093 176.997 175.900 0.008 0.000 1.163 142 Y CA -0.791 57.323 58.100 0.023 0.000 1.174 142 Y CB -0.053 38.467 38.460 0.101 0.000 1.200 142 Y HN -0.018 nan 8.280 nan 0.000 0.544 143 D N 0.339 120.772 120.400 0.054 0.000 2.216 143 D HA 0.015 4.655 4.640 -0.001 0.000 0.208 143 D C 1.025 177.330 176.300 0.008 0.000 0.960 143 D CA 1.186 55.205 54.000 0.031 0.000 0.861 143 D CB 0.306 41.099 40.800 -0.011 0.000 0.985 143 D HN 0.199 nan 8.370 nan 0.000 0.493 144 K N 0.349 120.729 120.400 -0.033 0.000 2.498 144 K HA 0.196 4.515 4.320 -0.001 0.000 0.207 144 K C -0.022 176.545 176.600 -0.055 0.000 1.033 144 K CA -0.377 55.884 56.287 -0.043 0.000 1.138 144 K CB 1.027 33.487 32.500 -0.068 0.000 0.860 144 K HN -0.186 nan 8.250 nan 0.000 0.490 145 R N 1.004 121.480 120.500 -0.039 0.000 2.390 145 R HA 0.087 4.426 4.340 -0.001 0.000 0.291 145 R C 1.219 177.390 176.300 -0.216 0.000 1.070 145 R CA 0.170 56.181 56.100 -0.149 0.000 1.014 145 R CB 1.067 31.292 30.300 -0.125 0.000 1.007 145 R HN 0.254 nan 8.270 nan 0.000 0.466 146 T N -2.841 111.522 114.554 -0.318 0.000 3.019 146 T HA 0.072 4.421 4.350 -0.001 0.000 0.247 146 T C 0.711 175.194 174.700 -0.363 0.000 0.992 146 T CA 0.158 62.118 62.100 -0.233 0.000 1.036 146 T CB 0.329 69.121 68.868 -0.127 0.000 1.063 146 T HN 0.559 nan 8.240 nan 0.000 0.476 147 T N 0.267 114.480 114.554 -0.569 0.000 2.907 147 T HA 0.762 5.112 4.350 -0.001 0.000 0.292 147 T C -1.233 172.826 174.700 -1.068 0.000 1.043 147 T CA -0.848 60.899 62.100 -0.588 0.000 1.003 147 T CB 1.755 70.394 68.868 -0.381 0.000 1.084 147 T HN 0.142 nan 8.240 nan 0.000 0.483 148 F N 0.216 119.895 119.950 -0.450 0.000 2.575 148 F HA 0.827 5.353 4.527 -0.001 0.000 0.330 148 F C -0.471 174.971 175.800 -0.597 0.000 1.056 148 F CA -1.400 56.312 58.000 -0.480 0.000 0.964 148 F CB 1.406 40.210 39.000 -0.326 0.000 1.258 148 F HN 0.554 nan 8.300 nan 0.000 0.484 149 F N -0.998 119.173 119.950 0.368 0.000 2.679 149 F HA 0.590 5.116 4.527 -0.001 0.000 0.341 149 F C 1.381 177.488 175.800 0.512 0.000 1.095 149 F CA -0.853 57.384 58.000 0.395 0.000 1.004 149 F CB 0.310 39.434 39.000 0.207 0.000 1.388 149 F HN 0.541 nan 8.300 nan 0.000 0.505 150 G N 0.414 109.653 108.800 0.732 0.000 2.553 150 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.218 150 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.218 150 G C 1.497 176.647 174.900 0.416 0.000 1.195 150 G CA 1.470 46.883 45.100 0.523 0.000 0.779 150 G HN 0.575 nan 8.290 nan 0.000 0.577 151 I N 1.224 122.009 120.570 0.359 0.000 2.623 151 I HA -0.123 4.046 4.170 -0.001 0.000 0.261 151 I C 1.774 178.076 176.117 0.308 0.000 1.204 151 I CA 1.148 62.620 61.300 0.287 0.000 1.444 151 I CB -0.197 37.948 38.000 0.241 0.000 1.094 151 I HN 0.121 nan 8.210 nan 0.000 0.451 152 D N -0.728 119.868 120.400 0.326 0.000 2.162 152 D HA -0.162 4.478 4.640 -0.001 0.000 0.203 152 D C 1.945 178.225 176.300 -0.033 0.000 0.967 152 D CA 1.394 55.521 54.000 0.213 0.000 0.840 152 D CB -0.168 40.740 40.800 0.179 0.000 0.972 152 D HN 0.428 nan 8.370 nan 0.000 0.482 153 Y N 1.363 121.732 120.300 0.115 0.000 2.395 153 Y HA -0.024 4.525 4.550 -0.001 0.000 0.293 153 Y C 2.430 178.375 175.900 0.075 0.000 1.123 153 Y CA 0.582 58.706 58.100 0.040 0.000 1.227 153 Y CB -0.018 38.425 38.460 -0.029 0.000 1.012 153 Y HN -0.031 nan 8.280 nan 0.000 0.552 154 E N 0.696 121.034 120.200 0.231 0.000 2.072 154 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 154 E C 2.030 178.718 176.600 0.146 0.000 0.985 154 E CA 1.122 57.623 56.400 0.168 0.000 0.801 154 E CB -0.214 29.582 29.700 0.161 0.000 0.750 154 E HN 0.463 nan 8.360 nan 0.000 0.452 155 I N 0.491 121.177 120.570 0.193 0.000 2.208 155 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 155 I C 2.365 178.589 176.117 0.179 0.000 1.097 155 I CA 0.716 62.152 61.300 0.227 0.000 1.363 155 I CB -0.076 38.178 38.000 0.423 0.000 1.051 155 I HN 0.069 nan 8.210 nan 0.000 0.413 156 V N -0.155 119.836 119.914 0.128 0.000 2.343 156 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 156 V C 2.516 178.655 176.094 0.074 0.000 1.051 156 V CA 2.067 64.413 62.300 0.077 0.000 1.036 156 V CB -0.451 31.375 31.823 0.005 0.000 0.654 156 V HN 0.372 nan 8.190 nan 0.000 0.451 157 S N 0.063 115.808 115.700 0.075 0.000 2.359 157 S HA -0.248 4.222 4.470 -0.001 0.000 0.224 157 S C 1.784 176.398 174.600 0.023 0.000 1.035 157 S CA 2.096 60.319 58.200 0.038 0.000 1.018 157 S CB -0.594 62.626 63.200 0.034 0.000 0.876 157 S HN 0.712 nan 8.310 nan 0.000 0.448 158 N N 0.949 119.667 118.700 0.030 0.000 2.043 158 N HA -0.073 4.666 4.740 -0.001 0.000 0.193 158 N C 1.728 177.248 175.510 0.016 0.000 1.037 158 N CA 1.257 54.305 53.050 -0.003 0.000 0.851 158 N CB -0.312 38.166 38.487 -0.015 0.000 1.027 158 N HN 0.259 nan 8.380 nan 0.000 0.422 159 L N 1.067 122.334 121.223 0.073 0.000 2.012 159 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 159 L C 2.234 179.163 176.870 0.099 0.000 1.073 159 L CA 1.051 55.964 54.840 0.120 0.000 0.748 159 L CB -0.541 41.618 42.059 0.167 0.000 0.891 159 L HN 0.268 nan 8.230 nan 0.000 0.431 160 L N -0.254 121.014 121.223 0.075 0.000 2.187 160 L HA -0.240 4.099 4.340 -0.001 0.000 0.213 160 L C 2.107 179.017 176.870 0.066 0.000 1.100 160 L CA 1.219 56.108 54.840 0.082 0.000 0.765 160 L CB -0.493 41.603 42.059 0.062 0.000 0.904 160 L HN 0.371 nan 8.230 nan 0.000 0.437 161 N N -0.565 118.153 118.700 0.030 0.000 2.416 161 N HA -0.083 4.656 4.740 -0.001 0.000 0.177 161 N C 0.964 176.485 175.510 0.019 0.000 1.036 161 N CA 0.814 53.866 53.050 0.004 0.000 0.901 161 N CB 0.507 38.966 38.487 -0.046 0.000 0.976 161 N HN 0.209 nan 8.380 nan 0.000 0.444 162 V N -2.436 117.496 119.914 0.031 0.000 3.078 162 V HA 0.511 4.630 4.120 -0.001 0.000 0.344 162 V C -0.558 175.669 176.094 0.221 0.000 1.409 162 V CA -0.503 61.819 62.300 0.036 0.000 1.146 162 V CB 0.169 31.822 31.823 -0.284 0.000 1.126 162 V HN -0.071 nan 8.190 nan 0.000 0.513 163 L N 0.870 122.216 121.223 0.205 0.000 2.505 163 L HA 0.802 5.141 4.340 -0.001 0.000 0.259 163 L C -2.827 174.145 176.870 0.169 0.000 0.952 163 L CA -1.564 53.414 54.840 0.230 0.000 0.840 163 L CB 2.590 44.789 42.059 0.233 0.000 1.358 163 L HN -0.044 nan 8.230 nan 0.000 0.409 164 P HA 0.052 nan 4.420 nan 0.000 0.265 164 P C 0.074 177.460 177.300 0.143 0.000 1.193 164 P CA 0.143 63.328 63.100 0.142 0.000 0.765 164 P CB 0.268 32.038 31.700 0.117 0.000 0.823 165 Y N 3.664 124.003 120.300 0.065 0.000 2.102 165 Y HA -0.322 4.227 4.550 -0.001 0.000 0.280 165 Y C 1.874 177.814 175.900 0.066 0.000 1.178 165 Y CA 1.939 60.077 58.100 0.064 0.000 1.146 165 Y CB -0.263 38.233 38.460 0.060 0.000 0.968 165 Y HN 0.359 nan 8.280 nan 0.000 0.504 166 E N 0.447 120.663 120.200 0.028 0.000 2.267 166 E HA -0.215 4.134 4.350 -0.001 0.000 0.197 166 E C 1.761 178.302 176.600 -0.098 0.000 0.998 166 E CA 1.594 57.965 56.400 -0.049 0.000 0.830 166 E CB -0.307 29.426 29.700 0.055 0.000 0.751 166 E HN 0.724 nan 8.360 nan 0.000 0.491 167 E N -0.209 119.956 120.200 -0.059 0.000 2.478 167 E HA 0.003 4.353 4.350 -0.001 0.000 0.194 167 E C 1.542 178.112 176.600 -0.051 0.000 1.045 167 E CA 0.140 56.525 56.400 -0.025 0.000 0.868 167 E CB 0.588 30.309 29.700 0.035 0.000 0.885 167 E HN 0.050 nan 8.360 nan 0.000 0.505 168 V N 0.020 119.843 119.914 -0.150 0.000 3.151 168 V HA -0.135 3.984 4.120 -0.001 0.000 0.241 168 V C 2.325 178.279 176.094 -0.233 0.000 1.173 168 V CA 0.982 63.197 62.300 -0.141 0.000 1.154 168 V CB 0.171 31.939 31.823 -0.091 0.000 0.898 168 V HN 0.268 nan 8.190 nan 0.000 0.473 169 S N 2.832 118.230 115.700 -0.503 0.000 2.393 169 S HA -0.350 4.120 4.470 -0.001 0.000 0.234 169 S C 2.103 176.605 174.600 -0.162 0.000 1.064 169 S CA 2.515 60.466 58.200 -0.415 0.000 1.088 169 S CB -1.101 61.779 63.200 -0.532 0.000 0.939 169 S HN 0.769 nan 8.310 nan 0.000 0.448 170 S N 2.056 117.672 115.700 -0.140 0.000 2.399 170 S HA 0.080 4.549 4.470 -0.001 0.000 0.231 170 S C 1.876 176.433 174.600 -0.071 0.000 1.022 170 S CA 1.187 59.337 58.200 -0.082 0.000 0.983 170 S CB -0.853 62.314 63.200 -0.054 0.000 0.803 170 S HN 0.645 nan 8.310 nan 0.000 0.480 171 I N 1.060 121.577 120.570 -0.089 0.000 2.617 171 I HA -0.022 4.147 4.170 -0.001 0.000 0.256 171 I C 2.170 178.150 176.117 -0.228 0.000 1.167 171 I CA 0.785 61.995 61.300 -0.149 0.000 1.469 171 I CB -0.316 37.586 38.000 -0.164 0.000 1.098 171 I HN 0.277 nan 8.210 nan 0.000 0.436 172 I N 0.563 121.067 120.570 -0.110 0.000 2.193 172 I HA -0.232 3.938 4.170 -0.001 0.000 0.240 172 I C 2.471 178.640 176.117 0.086 0.000 1.084 172 I CA 0.961 62.267 61.300 0.011 0.000 1.365 172 I CB -0.440 37.684 38.000 0.207 0.000 1.064 172 I HN 0.089 nan 8.210 nan 0.000 0.410 173 K N 0.430 120.873 120.400 0.071 0.000 2.127 173 K HA -0.148 4.171 4.320 -0.001 0.000 0.212 173 K C -1.136 175.512 176.600 0.080 0.000 1.050 173 K CA 1.343 57.678 56.287 0.080 0.000 0.929 173 K CB -2.107 30.358 32.500 -0.059 0.000 0.715 173 K HN 0.337 nan 8.250 nan 0.000 0.457 177 P HA 0.277 nan 4.420 nan 0.000 0.272 177 P C -0.642 176.779 177.300 0.201 0.000 1.230 177 P CA -0.057 63.159 63.100 0.192 0.000 0.788 177 P CB 1.097 32.744 31.700 -0.089 0.000 0.949 178 I N 1.706 122.446 120.570 0.283 0.000 2.532 178 I HA 0.033 4.202 4.170 -0.001 0.000 0.292 178 I C 1.603 177.875 176.117 0.259 0.000 1.014 178 I CA -0.361 61.065 61.300 0.209 0.000 1.340 178 I CB 1.524 39.612 38.000 0.147 0.000 1.422 178 I HN 0.283 nan 8.210 nan 0.000 0.528 179 V N 0.669 120.695 119.914 0.187 0.000 3.359 179 V HA 0.347 4.466 4.120 -0.001 0.000 0.245 179 V C 0.110 176.217 176.094 0.022 0.000 1.247 179 V CA 0.203 62.592 62.300 0.149 0.000 1.145 179 V CB 0.250 32.153 31.823 0.132 0.000 0.906 179 V HN 0.683 nan 8.190 nan 0.000 0.464 180 D N 0.725 121.102 120.400 -0.039 0.000 2.477 180 D HA 0.637 5.276 4.640 -0.001 0.000 0.234 180 D C -0.709 175.331 176.300 -0.434 0.000 1.048 180 D CA -0.156 53.660 54.000 -0.306 0.000 0.959 180 D CB 1.921 42.387 40.800 -0.558 0.000 1.408 180 D HN 0.269 nan 8.370 nan 0.000 0.496 181 S N 0.124 115.492 115.700 -0.553 0.000 2.565 181 S HA 0.559 5.029 4.470 -0.001 0.000 0.290 181 S C -1.111 172.988 174.600 -0.834 0.000 1.150 181 S CA -0.597 57.371 58.200 -0.386 0.000 1.058 181 S CB 0.288 63.377 63.200 -0.186 0.000 1.032 181 S HN 0.403 nan 8.310 nan 0.000 0.510 182 F N 2.747 122.543 119.950 -0.256 0.000 2.749 182 F HA 0.569 5.096 4.527 -0.001 0.000 0.380 182 F C 0.883 176.608 175.800 -0.125 0.000 1.365 182 F CA 0.277 58.073 58.000 -0.340 0.000 1.186 182 F CB 0.809 39.351 39.000 -0.763 0.000 1.080 182 F HN 1.066 nan 8.300 nan 0.000 0.513 183 G N 0.286 109.110 108.800 0.040 0.000 2.619 183 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.686 183 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.686 183 G C 0.504 175.442 174.900 0.063 0.000 1.256 183 G CA -0.852 44.254 45.100 0.010 0.000 0.826 183 G HN 0.201 nan 8.290 nan 0.000 0.619 184 K N -0.249 120.146 120.400 -0.008 0.000 2.063 184 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 184 K C 1.917 178.547 176.600 0.051 0.000 1.048 184 K CA 1.865 58.160 56.287 0.012 0.000 0.928 184 K CB -0.139 32.346 32.500 -0.026 0.000 0.713 184 K HN 0.523 nan 8.250 nan 0.000 0.442 185 D N 0.224 120.654 120.400 0.050 0.000 2.104 185 D HA -0.205 4.435 4.640 -0.001 0.000 0.194 185 D C 1.748 178.137 176.300 0.148 0.000 0.994 185 D CA 1.223 55.273 54.000 0.084 0.000 0.830 185 D CB -0.418 40.431 40.800 0.081 0.000 0.959 185 D HN 0.229 nan 8.370 nan 0.000 0.452 186 Y N 1.684 122.026 120.300 0.069 0.000 2.200 186 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 186 Y C 1.651 177.586 175.900 0.058 0.000 1.137 186 Y CA 1.612 59.774 58.100 0.103 0.000 1.163 186 Y CB -0.108 38.456 38.460 0.174 0.000 0.988 186 Y HN -0.170 nan 8.280 nan 0.000 0.518 187 D N 0.410 120.920 120.400 0.182 0.000 2.182 187 D HA -0.219 4.420 4.640 -0.001 0.000 0.201 187 D C 2.308 178.618 176.300 0.017 0.000 0.986 187 D CA 1.224 55.264 54.000 0.066 0.000 0.847 187 D CB -0.404 40.446 40.800 0.082 0.000 0.942 187 D HN 0.423 nan 8.370 nan 0.000 0.467 188 L N 0.584 121.834 121.223 0.044 0.000 2.023 188 L HA -0.153 4.187 4.340 -0.001 0.000 0.205 188 L C 2.051 178.987 176.870 0.110 0.000 1.073 188 L CA 1.357 56.252 54.840 0.093 0.000 0.745 188 L CB -0.590 41.508 42.059 0.066 0.000 0.900 188 L HN 0.053 nan 8.230 nan 0.000 0.435 189 T N 1.304 115.875 114.554 0.028 0.000 2.665 189 T HA -0.258 4.092 4.350 -0.001 0.000 0.268 189 T C 1.826 176.504 174.700 -0.036 0.000 1.035 189 T CA 2.166 64.278 62.100 0.020 0.000 1.151 189 T CB -0.533 68.338 68.868 0.006 0.000 0.862 189 T HN 0.572 nan 8.240 nan 0.000 0.438 190 I N 0.049 120.458 120.570 -0.268 0.000 2.454 190 I HA -0.176 3.993 4.170 -0.001 0.000 0.254 190 I C 2.228 178.363 176.117 0.029 0.000 1.156 190 I CA 1.485 62.577 61.300 -0.346 0.000 1.433 190 I CB -0.650 36.964 38.000 -0.643 0.000 1.082 190 I HN 0.251 nan 8.210 nan 0.000 0.432 191 Q N 1.076 120.934 119.800 0.096 0.000 2.212 191 Q HA -0.059 4.280 4.340 -0.001 0.000 0.199 191 Q C 2.199 178.181 176.000 -0.029 0.000 0.950 191 Q CA 1.781 57.702 55.803 0.197 0.000 0.863 191 Q CB -0.116 28.894 28.738 0.453 0.000 0.944 191 Q HN 0.545 nan 8.270 nan 0.000 0.465 192 T N 0.879 115.443 114.554 0.016 0.000 2.746 192 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 192 T C 2.082 176.684 174.700 -0.164 0.000 1.039 192 T CA 1.220 63.226 62.100 -0.156 0.000 1.142 192 T CB -0.238 68.660 68.868 0.049 0.000 0.866 192 T HN 0.038 nan 8.240 nan 0.000 0.444 193 V N 1.672 121.575 119.914 -0.018 0.000 2.255 193 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 193 V C 2.519 178.494 176.094 -0.198 0.000 1.051 193 V CA 1.604 63.902 62.300 -0.003 0.000 1.018 193 V CB -0.775 31.204 31.823 0.259 0.000 0.641 193 V HN 0.437 nan 8.190 nan 0.000 0.445 194 L N -0.376 120.719 121.223 -0.213 0.000 1.989 194 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 194 L C 2.727 179.344 176.870 -0.422 0.000 1.071 194 L CA 1.827 56.453 54.840 -0.355 0.000 0.749 194 L CB -0.782 41.163 42.059 -0.189 0.000 0.890 194 L HN 0.268 nan 8.230 nan 0.000 0.431 195 K N 0.390 120.523 120.400 -0.446 0.000 2.032 195 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 195 K C 1.887 178.257 176.600 -0.383 0.000 1.048 195 K CA 1.692 57.676 56.287 -0.505 0.000 0.927 195 K CB -0.250 31.771 32.500 -0.800 0.000 0.712 195 K HN 0.340 nan 8.250 nan 0.000 0.441 196 N N 0.691 119.187 118.700 -0.340 0.000 2.106 196 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 196 N C 1.768 177.122 175.510 -0.259 0.000 1.029 196 N CA 1.419 54.322 53.050 -0.245 0.000 0.848 196 N CB -0.419 37.964 38.487 -0.174 0.000 1.007 196 N HN 0.250 nan 8.380 nan 0.000 0.423 197 A N 1.031 123.619 122.820 -0.387 0.000 1.933 197 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 197 A C 2.216 179.483 177.584 -0.527 0.000 1.175 197 A CA 0.888 52.604 52.037 -0.536 0.000 0.628 197 A CB -0.590 17.761 19.000 -1.082 0.000 0.814 197 A HN 0.238 nan 8.150 nan 0.000 0.444 198 L N -0.437 120.508 121.223 -0.463 0.000 2.093 198 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 198 L C 2.340 179.131 176.870 -0.131 0.000 1.085 198 L CA 2.674 57.418 54.840 -0.160 0.000 0.755 198 L CB -1.042 40.934 42.059 -0.139 0.000 0.904 198 L HN 0.322 nan 8.230 nan 0.000 0.435 199 T N 0.115 114.570 114.554 -0.165 0.000 2.684 199 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 199 T C 1.953 176.593 174.700 -0.101 0.000 1.036 199 T CA 2.174 64.207 62.100 -0.111 0.000 1.148 199 T CB -0.315 68.481 68.868 -0.120 0.000 0.863 199 T HN 0.339 nan 8.240 nan 0.000 0.436 200 I N 0.870 121.360 120.570 -0.134 0.000 2.202 200 I HA -0.157 4.012 4.170 -0.001 0.000 0.242 200 I C 2.712 178.720 176.117 -0.182 0.000 1.091 200 I CA 0.924 62.142 61.300 -0.136 0.000 1.368 200 I CB -0.367 37.554 38.000 -0.131 0.000 1.058 200 I HN 0.171 nan 8.210 nan 0.000 0.410 201 S N 0.608 116.174 115.700 -0.225 0.000 2.370 201 S HA -0.061 4.408 4.470 -0.001 0.000 0.226 201 S C 1.204 175.757 174.600 -0.077 0.000 1.033 201 S CA 0.658 58.743 58.200 -0.192 0.000 1.011 201 S CB -0.159 62.997 63.200 -0.073 0.000 0.852 201 S HN 0.109 nan 8.310 nan 0.000 0.457 205 R N 1.100 121.587 120.500 -0.021 0.000 3.641 205 R HA -0.166 4.174 4.340 -0.001 0.000 0.286 205 R C -0.588 175.707 176.300 -0.009 0.000 1.153 205 R CA 0.449 56.540 56.100 -0.014 0.000 0.775 205 R CB -1.675 28.614 30.300 -0.020 0.000 1.215 205 R HN 0.137 nan 8.270 nan 0.000 0.474 206 N N 1.429 120.120 118.700 -0.015 0.000 2.807 206 N HA 0.058 4.798 4.740 -0.001 0.000 0.259 206 N C 1.290 176.820 175.510 0.034 0.000 1.149 206 N CA -0.045 53.001 53.050 -0.007 0.000 1.042 206 N CB 0.318 38.777 38.487 -0.047 0.000 1.367 206 N HN 0.379 nan 8.380 nan 0.000 0.516 207 L N 1.724 122.987 121.223 0.066 0.000 2.083 207 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 207 L C 2.344 179.320 176.870 0.176 0.000 1.083 207 L CA 1.028 55.976 54.840 0.179 0.000 0.752 207 L CB -0.256 41.876 42.059 0.120 0.000 0.899 207 L HN 0.443 nan 8.230 nan 0.000 0.433 208 K N 0.088 120.538 120.400 0.082 0.000 2.063 208 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 208 K C 2.118 178.722 176.600 0.008 0.000 1.048 208 K CA 1.367 57.682 56.287 0.046 0.000 0.928 208 K CB 0.122 32.631 32.500 0.015 0.000 0.713 208 K HN 0.258 nan 8.250 nan 0.000 0.442 209 E N -0.115 120.079 120.200 -0.011 0.000 2.107 209 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 209 E C 1.976 178.543 176.600 -0.055 0.000 0.982 209 E CA 0.877 57.237 56.400 -0.066 0.000 0.809 209 E CB -0.109 29.576 29.700 -0.025 0.000 0.756 209 E HN 0.363 nan 8.360 nan 0.000 0.459 210 A N 1.538 124.364 122.820 0.010 0.000 1.892 210 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 210 A C 2.211 179.693 177.584 -0.170 0.000 1.188 210 A CA 2.146 54.182 52.037 -0.001 0.000 0.631 210 A CB -0.622 18.403 19.000 0.041 0.000 0.822 210 A HN 0.161 nan 8.150 nan 0.000 0.447 211 Q N -1.541 118.101 119.800 -0.262 0.000 2.135 211 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 211 Q C 1.784 177.674 176.000 -0.183 0.000 0.981 211 Q CA 2.290 57.883 55.803 -0.350 0.000 0.856 211 Q CB -0.652 27.963 28.738 -0.204 0.000 0.902 211 Q HN 0.757 nan 8.270 nan 0.000 0.425 212 Y N -0.586 119.554 120.300 -0.267 0.000 2.145 212 Y HA -0.279 4.271 4.550 -0.001 0.000 0.286 212 Y C 1.397 177.108 175.900 -0.315 0.000 1.145 212 Y CA 1.953 59.861 58.100 -0.319 0.000 1.148 212 Y CB -0.471 37.711 38.460 -0.464 0.000 0.981 212 Y HN 0.200 nan 8.280 nan 0.000 0.507 213 Y N -0.326 119.840 120.300 -0.222 0.000 2.314 213 Y HA -0.136 4.413 4.550 -0.001 0.000 0.293 213 Y C 2.446 178.190 175.900 -0.261 0.000 1.129 213 Y CA 1.163 59.066 58.100 -0.329 0.000 1.201 213 Y CB -0.706 37.645 38.460 -0.181 0.000 0.999 213 Y HN 0.145 nan 8.280 nan 0.000 0.541 214 I N 0.017 120.535 120.570 -0.086 0.000 2.226 214 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 214 I C 1.756 177.850 176.117 -0.038 0.000 1.100 214 I CA 1.600 62.855 61.300 -0.074 0.000 1.374 214 I CB -0.394 37.498 38.000 -0.179 0.000 1.057 214 I HN 0.298 nan 8.210 nan 0.000 0.413 215 N N -0.133 118.492 118.700 -0.126 0.000 2.270 215 N HA -0.177 4.562 4.740 -0.001 0.000 0.181 215 N C 1.814 177.266 175.510 -0.095 0.000 1.016 215 N CA 0.561 53.550 53.050 -0.101 0.000 0.870 215 N CB 0.083 38.496 38.487 -0.123 0.000 0.979 215 N HN 0.287 nan 8.380 nan 0.000 0.431 216 Q N 0.303 119.975 119.800 -0.213 0.000 2.119 216 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 216 Q C 1.711 177.723 176.000 0.020 0.000 0.972 216 Q CA 1.017 56.720 55.803 -0.166 0.000 0.847 216 Q CB -0.444 28.035 28.738 -0.433 0.000 0.903 216 Q HN 0.396 nan 8.270 nan 0.000 0.433 217 F N 2.161 122.042 119.950 -0.116 0.000 2.146 217 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 217 F C 1.995 177.780 175.800 -0.025 0.000 1.096 217 F CA 1.230 59.194 58.000 -0.060 0.000 1.275 217 F CB 0.094 39.054 39.000 -0.067 0.000 1.008 217 F HN 0.005 nan 8.300 nan 0.000 0.480 218 E N -0.475 119.724 120.200 -0.001 0.000 2.085 218 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 218 E C 2.132 178.673 176.600 -0.098 0.000 0.994 218 E CA 1.722 58.077 56.400 -0.076 0.000 0.801 218 E CB -0.949 28.754 29.700 0.004 0.000 0.743 218 E HN 0.598 nan 8.360 nan 0.000 0.453 219 H N 0.912 119.914 119.070 -0.113 0.000 2.352 219 H HA -0.039 4.517 4.556 -0.001 0.000 0.299 219 H C 2.189 177.449 175.328 -0.114 0.000 1.097 219 H CA 1.507 57.502 56.048 -0.088 0.000 1.311 219 H CB -0.398 29.334 29.762 -0.048 0.000 1.377 219 H HN 0.042 nan 8.280 nan 0.000 0.504 220 L N 0.326 121.398 121.223 -0.252 0.000 2.051 220 L HA -0.270 4.069 4.340 -0.001 0.000 0.214 220 L C 2.449 179.110 176.870 -0.349 0.000 1.076 220 L CA 1.988 56.642 54.840 -0.310 0.000 0.758 220 L CB -0.507 41.383 42.059 -0.281 0.000 0.890 220 L HN 0.349 nan 8.230 nan 0.000 0.433 221 K N -0.485 119.695 120.400 -0.368 0.000 2.281 221 K HA -0.165 4.154 4.320 -0.001 0.000 0.203 221 K C 1.816 178.281 176.600 -0.224 0.000 1.046 221 K CA 1.789 57.905 56.287 -0.285 0.000 0.938 221 K CB -0.318 32.026 32.500 -0.261 0.000 0.737 221 K HN 0.512 nan 8.250 nan 0.000 0.458 222 T N -1.370 113.025 114.554 -0.265 0.000 3.129 222 T HA 0.179 4.528 4.350 -0.001 0.000 0.251 222 T C 0.638 175.198 174.700 -0.233 0.000 1.117 222 T CA -0.190 61.779 62.100 -0.218 0.000 1.034 222 T CB -0.253 68.502 68.868 -0.189 0.000 0.968 222 T HN -0.044 nan 8.240 nan 0.000 0.526 223 I N 1.959 122.369 120.570 -0.266 0.000 2.428 223 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 223 I C 0.433 176.461 176.117 -0.148 0.000 1.019 223 I CA -1.045 60.129 61.300 -0.211 0.000 1.351 223 I CB 1.294 39.164 38.000 -0.216 0.000 1.412 223 I HN 0.091 nan 8.210 nan 0.000 0.513 224 K N 6.903 127.230 120.400 -0.123 0.000 2.436 224 K HA 0.001 4.321 4.320 -0.001 0.000 0.282 224 K C 0.353 176.889 176.600 -0.106 0.000 1.044 224 K CA 0.271 56.498 56.287 -0.101 0.000 1.028 224 K CB 0.173 32.622 32.500 -0.085 0.000 0.919 224 K HN 0.724 nan 8.250 nan 0.000 0.474 225 N N 1.295 119.942 118.700 -0.088 0.000 2.965 225 N HA -0.257 4.482 4.740 -0.001 0.000 0.232 225 N C -0.049 175.413 175.510 -0.079 0.000 0.913 225 N CA 0.935 53.938 53.050 -0.078 0.000 0.981 225 N CB -1.477 36.961 38.487 -0.080 0.000 1.077 225 N HN 0.573 nan 8.380 nan 0.000 0.589 226 I N 2.114 122.628 120.570 -0.093 0.000 2.775 226 I HA -0.038 4.132 4.170 -0.001 0.000 0.290 226 I C 0.143 176.219 176.117 -0.068 0.000 1.203 226 I CA 0.624 61.876 61.300 -0.081 0.000 1.433 226 I CB 0.547 38.480 38.000 -0.112 0.000 1.354 226 I HN 0.089 nan 8.210 nan 0.000 0.579 227 S N 8.265 123.940 115.700 -0.043 0.000 2.488 227 S HA 0.459 4.928 4.470 -0.001 0.000 0.310 227 S C -0.181 174.400 174.600 -0.032 0.000 1.093 227 S CA -0.628 57.548 58.200 -0.041 0.000 1.129 227 S CB 0.049 63.232 63.200 -0.029 0.000 0.989 227 S HN 0.323 nan 8.310 nan 0.000 0.479 228 I N 3.310 123.852 120.570 -0.048 0.000 2.634 228 I HA 0.134 4.304 4.170 -0.001 0.000 0.284 228 I C 0.893 177.014 176.117 0.007 0.000 1.124 228 I CA -0.229 61.062 61.300 -0.014 0.000 1.417 228 I CB 0.193 38.156 38.000 -0.062 0.000 1.396 228 I HN 0.538 nan 8.210 nan 0.000 0.571 229 N N 4.303 123.046 118.700 0.073 0.000 2.406 229 N HA 0.090 4.829 4.740 -0.001 0.000 0.251 229 N C 1.117 176.614 175.510 -0.021 0.000 1.069 229 N CA 0.107 53.118 53.050 -0.064 0.000 0.947 229 N CB 1.530 39.844 38.487 -0.288 0.000 1.111 229 N HN 0.798 nan 8.380 nan 0.000 0.497 230 G N 3.477 112.176 108.800 -0.169 0.000 2.513 230 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 230 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 230 G C 0.848 175.703 174.900 -0.075 0.000 1.160 230 G CA 0.984 45.975 45.100 -0.182 0.000 0.767 230 G HN 0.662 nan 8.290 nan 0.000 0.571 231 Y N -0.225 120.099 120.300 0.041 0.000 2.165 231 Y HA -0.083 4.466 4.550 -0.001 0.000 0.286 231 Y C 2.656 178.735 175.900 0.298 0.000 1.155 231 Y CA 0.904 59.102 58.100 0.165 0.000 1.164 231 Y CB -0.991 37.538 38.460 0.115 0.000 0.978 231 Y HN 0.343 nan 8.280 nan 0.000 0.513 232 Y N -0.398 120.041 120.300 0.233 0.000 2.145 232 Y HA -0.292 4.257 4.550 -0.001 0.000 0.286 232 Y C 2.473 178.368 175.900 -0.008 0.000 1.145 232 Y CA 0.605 58.745 58.100 0.066 0.000 1.148 232 Y CB -0.222 38.256 38.460 0.030 0.000 0.981 232 Y HN 0.119 nan 8.280 nan 0.000 0.507 233 D N 0.689 121.283 120.400 0.323 0.000 2.123 233 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 233 D C 2.004 178.419 176.300 0.191 0.000 0.992 233 D CA 0.953 55.142 54.000 0.315 0.000 0.833 233 D CB -0.238 40.752 40.800 0.316 0.000 0.954 233 D HN 0.186 nan 8.370 nan 0.000 0.455 234 L N 0.944 122.283 121.223 0.193 0.000 2.056 234 L HA -0.022 4.318 4.340 -0.001 0.000 0.207 234 L C 2.155 179.204 176.870 0.298 0.000 1.078 234 L CA 1.753 56.691 54.840 0.164 0.000 0.749 234 L CB -0.702 41.366 42.059 0.014 0.000 0.901 234 L HN 0.067 nan 8.230 nan 0.000 0.433 235 E N -0.612 119.824 120.200 0.393 0.000 2.072 235 E HA -0.176 4.174 4.350 -0.001 0.000 0.190 235 E C 2.306 179.010 176.600 0.174 0.000 0.982 235 E CA 1.102 57.693 56.400 0.319 0.000 0.803 235 E CB -0.090 29.712 29.700 0.170 0.000 0.755 235 E HN 0.570 nan 8.360 nan 0.000 0.453 236 I N 1.599 122.163 120.570 -0.010 0.000 2.394 236 I HA -0.246 3.924 4.170 -0.001 0.000 0.251 236 I C 2.478 178.572 176.117 -0.038 0.000 1.136 236 I CA 0.621 61.825 61.300 -0.159 0.000 1.425 236 I CB -0.280 37.383 38.000 -0.561 0.000 1.079 236 I HN 0.188 nan 8.210 nan 0.000 0.425 237 N N 0.441 119.171 118.700 0.051 0.000 2.331 237 N HA -0.236 4.504 4.740 -0.001 0.000 0.180 237 N C 1.992 177.549 175.510 0.078 0.000 1.019 237 N CA 1.091 54.184 53.050 0.071 0.000 0.881 237 N CB 0.039 38.585 38.487 0.098 0.000 0.972 237 N HN 0.440 nan 8.380 nan 0.000 0.435 238 Y N 1.450 121.770 120.300 0.033 0.000 2.145 238 Y HA -0.088 4.461 4.550 -0.001 0.000 0.286 238 Y C 2.200 178.096 175.900 -0.007 0.000 1.145 238 Y CA 1.348 59.462 58.100 0.023 0.000 1.148 238 Y CB -0.448 38.048 38.460 0.060 0.000 0.981 238 Y HN -0.038 nan 8.280 nan 0.000 0.507 239 L N 0.715 121.813 121.223 -0.209 0.000 2.131 239 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 239 L C 2.682 179.454 176.870 -0.164 0.000 1.092 239 L CA 1.698 56.372 54.840 -0.276 0.000 0.759 239 L CB -0.558 41.450 42.059 -0.085 0.000 0.903 239 L HN 0.205 nan 8.230 nan 0.000 0.435 240 K N -0.396 119.950 120.400 -0.089 0.000 2.097 240 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 240 K C 2.218 178.845 176.600 0.045 0.000 1.049 240 K CA 1.187 57.469 56.287 -0.008 0.000 0.933 240 K CB 0.126 32.624 32.500 -0.003 0.000 0.717 240 K HN 0.283 nan 8.250 nan 0.000 0.442 241 Q N 0.460 120.223 119.800 -0.062 0.000 2.079 241 Q HA -0.117 4.223 4.340 -0.001 0.000 0.200 241 Q C 2.147 178.096 176.000 -0.086 0.000 0.974 241 Q CA 0.917 56.680 55.803 -0.066 0.000 0.840 241 Q CB -0.127 28.540 28.738 -0.118 0.000 0.898 241 Q HN 0.378 nan 8.270 nan 0.000 0.430 242 I N 0.255 120.683 120.570 -0.237 0.000 2.286 242 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 242 I C 2.306 178.435 176.117 0.020 0.000 1.115 242 I CA 1.142 62.345 61.300 -0.161 0.000 1.392 242 I CB -1.107 36.700 38.000 -0.323 0.000 1.065 242 I HN 0.186 nan 8.210 nan 0.000 0.418 243 Y N 2.238 122.481 120.300 -0.095 0.000 2.145 243 Y HA -0.278 4.271 4.550 -0.001 0.000 0.286 243 Y C 2.689 178.574 175.900 -0.025 0.000 1.145 243 Y CA 1.858 59.925 58.100 -0.055 0.000 1.148 243 Y CB -0.392 38.033 38.460 -0.058 0.000 0.981 243 Y HN 0.210 nan 8.280 nan 0.000 0.507 244 Q N -1.125 118.655 119.800 -0.034 0.000 2.167 244 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 244 Q C 2.053 178.010 176.000 -0.072 0.000 0.970 244 Q CA 1.549 57.293 55.803 -0.099 0.000 0.855 244 Q CB -0.398 28.370 28.738 0.050 0.000 0.911 244 Q HN 0.560 nan 8.270 nan 0.000 0.438 245 F N 1.107 120.966 119.950 -0.152 0.000 2.113 245 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 245 F C 1.636 177.332 175.800 -0.173 0.000 1.103 245 F CA 1.251 59.173 58.000 -0.130 0.000 1.248 245 F CB -0.233 38.727 39.000 -0.067 0.000 0.999 245 F HN -0.043 nan 8.300 nan 0.000 0.475 246 L N -0.590 120.454 121.223 -0.298 0.000 2.131 246 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 246 L C 2.184 178.826 176.870 -0.380 0.000 1.092 246 L CA 1.628 56.234 54.840 -0.389 0.000 0.759 246 L CB -1.120 40.807 42.059 -0.220 0.000 0.903 246 L HN 0.131 nan 8.230 nan 0.000 0.435 247 T N -0.784 113.526 114.554 -0.408 0.000 2.951 247 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 247 T C 0.738 175.281 174.700 -0.261 0.000 1.073 247 T CA 1.457 63.333 62.100 -0.374 0.000 1.134 247 T CB -0.094 68.466 68.868 -0.513 0.000 0.884 247 T HN 0.562 nan 8.240 nan 0.000 0.479 248 D N -1.229 119.018 120.400 -0.255 0.000 3.244 248 D HA -0.005 4.635 4.640 -0.001 0.000 0.292 248 D C -0.681 175.503 176.300 -0.193 0.000 1.652 248 D CA -0.389 53.497 54.000 -0.189 0.000 0.803 248 D CB -0.193 40.536 40.800 -0.119 0.000 1.390 248 D HN -0.089 nan 8.370 nan 0.000 0.528 249 K N 1.429 121.613 120.400 -0.361 0.000 3.540 249 K HA -0.220 4.099 4.320 -0.001 0.000 0.274 249 K C -0.014 176.592 176.600 0.009 0.000 0.890 249 K CA 0.332 56.365 56.287 -0.423 0.000 0.701 249 K CB -1.998 30.269 32.500 -0.389 0.000 1.523 249 K HN 0.524 nan 8.250 nan 0.000 0.450 250 N N 1.953 120.734 118.700 0.134 0.000 2.405 250 N HA 0.018 4.757 4.740 -0.001 0.000 0.260 250 N C 1.248 176.900 175.510 0.237 0.000 1.152 250 N CA -0.237 52.901 53.050 0.147 0.000 0.948 250 N CB 0.432 38.977 38.487 0.096 0.000 1.111 250 N HN 0.058 nan 8.380 nan 0.000 0.485 251 I N 2.822 123.485 120.570 0.155 0.000 2.226 251 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 251 I C 1.526 177.702 176.117 0.098 0.000 1.100 251 I CA 1.062 62.431 61.300 0.116 0.000 1.374 251 I CB -0.598 37.457 38.000 0.092 0.000 1.057 251 I HN 0.542 nan 8.210 nan 0.000 0.413 252 D N 0.616 121.066 120.400 0.082 0.000 2.104 252 D HA -0.131 4.509 4.640 -0.001 0.000 0.194 252 D C 2.362 178.696 176.300 0.057 0.000 0.994 252 D CA 1.373 55.411 54.000 0.064 0.000 0.830 252 D CB -0.006 40.825 40.800 0.051 0.000 0.959 252 D HN 0.186 nan 8.370 nan 0.000 0.452 253 S N -0.121 115.618 115.700 0.066 0.000 2.370 253 S HA -0.215 4.254 4.470 -0.001 0.000 0.226 253 S C 1.873 176.456 174.600 -0.029 0.000 1.033 253 S CA 0.827 59.051 58.200 0.039 0.000 1.011 253 S CB -0.495 62.754 63.200 0.081 0.000 0.852 253 S HN 0.344 nan 8.310 nan 0.000 0.457 254 Y N 2.064 122.245 120.300 -0.199 0.000 2.165 254 Y HA -0.101 4.448 4.550 -0.001 0.000 0.286 254 Y C 1.925 177.709 175.900 -0.194 0.000 1.155 254 Y CA 1.331 59.181 58.100 -0.417 0.000 1.164 254 Y CB -0.351 37.620 38.460 -0.815 0.000 0.978 254 Y HN 0.154 nan 8.280 nan 0.000 0.513 255 L N -0.041 121.232 121.223 0.085 0.000 2.201 255 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 255 L C 2.005 178.886 176.870 0.017 0.000 1.105 255 L CA 0.995 55.882 54.840 0.079 0.000 0.775 255 L CB -0.573 41.540 42.059 0.090 0.000 0.913 255 L HN 0.304 nan 8.230 nan 0.000 0.440 256 N N 0.419 119.117 118.700 -0.003 0.000 2.188 256 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 256 N C 1.948 177.468 175.510 0.016 0.000 1.018 256 N CA 1.399 54.455 53.050 0.009 0.000 0.858 256 N CB -0.127 38.367 38.487 0.010 0.000 0.989 256 N HN 0.301 nan 8.380 nan 0.000 0.426 257 A N 1.195 123.981 122.820 -0.056 0.000 1.865 257 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 257 A C 2.549 180.192 177.584 0.097 0.000 1.191 257 A CA 1.494 53.546 52.037 0.025 0.000 0.623 257 A CB -0.932 17.902 19.000 -0.276 0.000 0.826 257 A HN 0.086 nan 8.150 nan 0.000 0.444 258 V N 1.047 120.932 119.914 -0.047 0.000 2.332 258 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 258 V C 2.484 178.608 176.094 0.050 0.000 1.055 258 V CA 2.433 64.736 62.300 0.005 0.000 1.038 258 V CB -1.202 30.639 31.823 0.031 0.000 0.651 258 V HN 0.772 nan 8.190 nan 0.000 0.450 259 N N 0.427 119.156 118.700 0.048 0.000 2.120 259 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 259 N C 1.592 177.132 175.510 0.050 0.000 1.024 259 N CA 1.752 54.830 53.050 0.046 0.000 0.852 259 N CB -0.302 38.206 38.487 0.035 0.000 1.003 259 N HN 0.509 nan 8.380 nan 0.000 0.424 260 I N 0.074 120.692 120.570 0.081 0.000 2.394 260 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 260 I C 1.940 178.150 176.117 0.156 0.000 1.136 260 I CA 0.688 62.044 61.300 0.093 0.000 1.425 260 I CB -0.188 37.925 38.000 0.187 0.000 1.079 260 I HN 0.198 nan 8.210 nan 0.000 0.425 261 I N 0.823 121.474 120.570 0.133 0.000 2.226 261 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 261 I C 2.318 178.568 176.117 0.222 0.000 1.100 261 I CA 1.516 62.890 61.300 0.124 0.000 1.374 261 I CB -0.481 37.496 38.000 -0.040 0.000 1.057 261 I HN 0.328 nan 8.210 nan 0.000 0.413 262 N N 1.330 120.098 118.700 0.113 0.000 2.084 262 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 262 N C 1.811 177.329 175.510 0.014 0.000 1.030 262 N CA 1.383 54.466 53.050 0.054 0.000 0.849 262 N CB -0.041 38.468 38.487 0.036 0.000 1.012 262 N HN 0.089 nan 8.380 nan 0.000 0.423 263 I N 0.214 120.777 120.570 -0.012 0.000 2.248 263 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 263 I C 1.577 177.628 176.117 -0.110 0.000 1.107 263 I CA 1.138 62.381 61.300 -0.095 0.000 1.373 263 I CB -1.228 36.663 38.000 -0.183 0.000 1.055 263 I HN 0.139 nan 8.210 nan 0.000 0.418 264 F N 1.145 121.089 119.950 -0.010 0.000 2.216 264 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 264 F C 2.564 178.313 175.800 -0.085 0.000 1.085 264 F CA 1.570 59.560 58.000 -0.018 0.000 1.326 264 F CB -0.488 38.512 39.000 -0.000 0.000 1.027 264 F HN 0.079 nan 8.300 nan 0.000 0.497 265 K N 0.668 121.053 120.400 -0.024 0.000 2.044 265 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 265 K C 2.153 178.672 176.600 -0.135 0.000 1.049 265 K CA 1.178 57.284 56.287 -0.302 0.000 0.945 265 K CB -0.304 31.763 32.500 -0.721 0.000 0.724 265 K HN 0.187 nan 8.250 nan 0.000 0.440 266 I N 2.123 122.640 120.570 -0.089 0.000 2.248 266 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 266 I C 2.220 178.318 176.117 -0.031 0.000 1.107 266 I CA 1.403 62.673 61.300 -0.051 0.000 1.373 266 I CB -0.261 37.715 38.000 -0.041 0.000 1.055 266 I HN 0.356 nan 8.210 nan 0.000 0.418 267 I N -2.318 118.237 120.570 -0.024 0.000 3.684 267 I HA 0.318 4.487 4.170 -0.001 0.000 0.304 267 I C 1.438 177.565 176.117 0.017 0.000 1.278 267 I CA 0.789 62.090 61.300 0.001 0.000 1.272 267 I CB 0.081 38.087 38.000 0.011 0.000 1.029 267 I HN 0.286 nan 8.210 nan 0.000 0.458 268 G N 1.573 110.376 108.800 0.005 0.000 2.195 268 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.224 268 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.224 268 G C 0.095 174.998 174.900 0.005 0.000 0.990 268 G CA -0.312 44.790 45.100 0.004 0.000 0.639 268 G HN 0.284 nan 8.290 nan 0.000 0.514 269 K N 1.224 121.644 120.400 0.032 0.000 2.081 269 K HA 0.279 4.598 4.320 -0.001 0.000 0.230 269 K C 1.163 177.770 176.600 0.013 0.000 1.199 269 K CA -0.021 56.269 56.287 0.005 0.000 1.130 269 K CB 1.024 33.576 32.500 0.088 0.000 1.386 269 K HN 0.443 nan 8.250 nan 0.000 0.280 270 E N 1.603 121.801 120.200 -0.003 0.000 2.153 270 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 270 E C 0.761 177.343 176.600 -0.031 0.000 0.988 270 E CA 1.472 57.888 56.400 0.027 0.000 0.811 270 E CB 0.306 30.025 29.700 0.033 0.000 0.746 270 E HN 0.384 nan 8.360 nan 0.000 0.466 271 D N -0.406 119.938 120.400 -0.094 0.000 2.103 271 D HA -0.097 4.542 4.640 -0.001 0.000 0.199 271 D C 2.078 178.252 176.300 -0.211 0.000 0.978 271 D CA 0.896 54.803 54.000 -0.155 0.000 0.829 271 D CB -0.113 40.601 40.800 -0.144 0.000 0.981 271 D HN 0.282 nan 8.370 nan 0.000 0.464 272 I N 0.914 121.330 120.570 -0.256 0.000 2.226 272 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 272 I C 2.598 178.466 176.117 -0.415 0.000 1.100 272 I CA 1.012 62.046 61.300 -0.442 0.000 1.374 272 I CB -0.393 37.143 38.000 -0.773 0.000 1.057 272 I HN 0.139 nan 8.210 nan 0.000 0.413 273 H N 1.712 120.590 119.070 -0.321 0.000 2.319 273 H HA -0.226 4.329 4.556 -0.001 0.000 0.299 273 H C 2.454 177.696 175.328 -0.143 0.000 1.092 273 H CA 2.006 57.938 56.048 -0.193 0.000 1.302 273 H CB 0.014 29.744 29.762 -0.053 0.000 1.373 273 H HN 0.196 nan 8.280 nan 0.000 0.497 274 R N 0.153 120.536 120.500 -0.196 0.000 2.105 274 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 274 R C 2.754 178.891 176.300 -0.273 0.000 1.135 274 R CA 1.511 57.367 56.100 -0.405 0.000 0.967 274 R CB -0.208 29.666 30.300 -0.709 0.000 0.861 274 R HN 0.205 nan 8.270 nan 0.000 0.442 275 S N -0.027 115.505 115.700 -0.279 0.000 2.345 275 S HA -0.077 4.392 4.470 -0.001 0.000 0.219 275 S C 1.813 176.246 174.600 -0.279 0.000 1.031 275 S CA 0.822 58.873 58.200 -0.249 0.000 0.984 275 S CB -0.109 62.935 63.200 -0.260 0.000 0.874 275 S HN 0.261 nan 8.310 nan 0.000 0.451 276 L N 1.655 122.641 121.223 -0.395 0.000 2.131 276 L HA 0.039 4.378 4.340 -0.001 0.000 0.210 276 L C 2.442 179.098 176.870 -0.356 0.000 1.092 276 L CA 1.059 55.612 54.840 -0.478 0.000 0.759 276 L CB -0.951 40.670 42.059 -0.729 0.000 0.903 276 L HN 0.205 nan 8.230 nan 0.000 0.435 277 V N -0.798 118.910 119.914 -0.344 0.000 2.358 277 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 277 V C 2.405 178.345 176.094 -0.256 0.000 1.047 277 V CA 1.566 63.719 62.300 -0.245 0.000 1.035 277 V CB -0.401 31.342 31.823 -0.133 0.000 0.658 277 V HN 0.476 nan 8.190 nan 0.000 0.452 278 E N 0.360 120.407 120.200 -0.255 0.000 2.031 278 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 278 E C 2.224 178.636 176.600 -0.314 0.000 0.994 278 E CA 1.617 57.772 56.400 -0.408 0.000 0.800 278 E CB -0.180 29.432 29.700 -0.147 0.000 0.752 278 E HN 0.879 nan 8.360 nan 0.000 0.447 279 E N 1.026 121.122 120.200 -0.173 0.000 2.204 279 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 279 E C 2.119 178.697 176.600 -0.037 0.000 0.990 279 E CA 0.754 57.103 56.400 -0.084 0.000 0.821 279 E CB -0.206 29.476 29.700 -0.030 0.000 0.750 279 E HN 0.125 nan 8.360 nan 0.000 0.477 280 L N 1.426 122.622 121.223 -0.045 0.000 2.093 280 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 280 L C 2.096 178.970 176.870 0.007 0.000 1.085 280 L CA 2.046 56.895 54.840 0.015 0.000 0.755 280 L CB -0.645 41.410 42.059 -0.006 0.000 0.904 280 L HN 0.125 nan 8.230 nan 0.000 0.435 281 T N -0.562 113.924 114.554 -0.114 0.000 2.737 281 T HA -0.154 4.196 4.350 -0.001 0.000 0.265 281 T C 1.873 176.545 174.700 -0.047 0.000 1.038 281 T CA 1.676 63.704 62.100 -0.120 0.000 1.144 281 T CB -0.071 68.543 68.868 -0.424 0.000 0.866 281 T HN 0.318 nan 8.240 nan 0.000 0.434 282 K N 0.560 120.911 120.400 -0.081 0.000 2.057 282 K HA 0.089 4.409 4.320 -0.001 0.000 0.206 282 K C 2.193 178.816 176.600 0.038 0.000 1.050 282 K CA 0.691 56.969 56.287 -0.014 0.000 0.935 282 K CB -0.163 32.320 32.500 -0.027 0.000 0.715 282 K HN 0.139 nan 8.250 nan 0.000 0.439 283 I N 1.293 121.893 120.570 0.050 0.000 2.286 283 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 283 I C 1.799 178.015 176.117 0.165 0.000 1.115 283 I CA 1.449 62.803 61.300 0.090 0.000 1.392 283 I CB -0.478 37.575 38.000 0.088 0.000 1.065 283 I HN 0.075 nan 8.210 nan 0.000 0.418 284 S N 0.993 116.820 115.700 0.211 0.000 2.343 284 S HA -0.140 4.330 4.470 -0.001 0.000 0.219 284 S C 2.227 176.974 174.600 0.246 0.000 1.033 284 S CA 1.393 59.791 58.200 0.329 0.000 1.014 284 S CB -0.444 62.971 63.200 0.359 0.000 0.915 284 S HN 0.598 nan 8.310 nan 0.000 0.435 285 A N 1.843 124.758 122.820 0.159 0.000 1.940 285 A HA -0.271 4.048 4.320 -0.001 0.000 0.221 285 A C 2.026 179.672 177.584 0.103 0.000 1.190 285 A CA 2.018 54.124 52.037 0.115 0.000 0.647 285 A CB -0.645 18.404 19.000 0.082 0.000 0.821 285 A HN 0.490 nan 8.150 nan 0.000 0.457 286 K N -0.601 119.855 120.400 0.093 0.000 2.032 286 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 286 K C 1.274 177.915 176.600 0.069 0.000 1.048 286 K CA 1.350 57.677 56.287 0.066 0.000 0.927 286 K CB -0.171 32.358 32.500 0.049 0.000 0.712 286 K HN 0.399 nan 8.250 nan 0.000 0.441 287 E N 1.127 121.388 120.200 0.102 0.000 2.485 287 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 287 E C -0.198 176.490 176.600 0.146 0.000 1.098 287 E CA 0.232 56.683 56.400 0.085 0.000 0.878 287 E CB 0.064 29.802 29.700 0.062 0.000 0.939 287 E HN 0.106 nan 8.360 nan 0.000 0.503 288 K N -0.200 120.282 120.400 0.135 0.000 3.077 288 K HA -0.222 4.097 4.320 -0.001 0.000 0.264 288 K C -0.483 176.229 176.600 0.186 0.000 1.008 288 K CA 0.558 56.916 56.287 0.118 0.000 0.740 288 K CB -2.029 30.516 32.500 0.076 0.000 1.273 288 K HN 0.195 nan 8.250 nan 0.000 0.477 289 F N -0.331 119.652 119.950 0.055 0.000 2.551 289 F HA 0.279 4.805 4.527 -0.001 0.000 0.316 289 F C 0.234 176.065 175.800 0.052 0.000 1.089 289 F CA -0.502 57.532 58.000 0.058 0.000 0.915 289 F CB 1.641 40.721 39.000 0.134 0.000 1.186 289 F HN -0.126 nan 8.300 nan 0.000 0.456 290 T N 6.990 121.336 114.554 -0.347 0.000 2.767 290 T HA 0.379 4.728 4.350 -0.001 0.000 0.284 290 T C -2.389 172.255 174.700 -0.094 0.000 0.973 290 T CA -1.068 60.939 62.100 -0.155 0.000 0.996 290 T CB 1.161 69.917 68.868 -0.187 0.000 0.927 290 T HN 0.345 nan 8.240 nan 0.000 0.456 291 P HA 0.337 nan 4.420 nan 0.000 0.275 291 P C -2.746 174.625 177.300 0.119 0.000 1.266 291 P CA -1.541 61.692 63.100 0.222 0.000 0.793 291 P CB -0.457 31.392 31.700 0.250 0.000 1.074 292 P HA 0.005 nan 4.420 nan 0.000 0.270 292 P C 1.127 178.483 177.300 0.094 0.000 1.223 292 P CA -0.094 63.073 63.100 0.112 0.000 0.785 292 P CB 0.245 32.033 31.700 0.147 0.000 0.923 293 K N 3.045 123.485 120.400 0.065 0.000 2.103 293 K HA -0.236 4.084 4.320 -0.001 0.000 0.207 293 K C 1.556 178.203 176.600 0.079 0.000 1.048 293 K CA 1.861 58.180 56.287 0.054 0.000 0.930 293 K CB -1.099 31.420 32.500 0.030 0.000 0.716 293 K HN 0.544 nan 8.250 nan 0.000 0.444 294 E N 1.492 121.755 120.200 0.107 0.000 2.033 294 E HA -0.211 4.138 4.350 -0.001 0.000 0.199 294 E C 2.048 178.805 176.600 0.261 0.000 1.011 294 E CA 2.651 59.151 56.400 0.166 0.000 0.815 294 E CB -0.013 29.793 29.700 0.177 0.000 0.755 294 E HN 0.237 nan 8.360 nan 0.000 0.451 295 V N -0.321 119.728 119.914 0.224 0.000 2.719 295 V HA -0.113 4.006 4.120 -0.001 0.000 0.252 295 V C 2.477 178.706 176.094 0.225 0.000 1.065 295 V CA 2.000 64.438 62.300 0.231 0.000 1.086 295 V CB -1.147 30.752 31.823 0.127 0.000 0.700 295 V HN 0.440 nan 8.190 nan 0.000 0.467 296 T N -2.415 112.247 114.554 0.179 0.000 2.951 296 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 296 T C 1.775 176.568 174.700 0.155 0.000 1.073 296 T CA 1.725 63.940 62.100 0.191 0.000 1.134 296 T CB -0.367 68.581 68.868 0.135 0.000 0.884 296 T HN 0.441 nan 8.240 nan 0.000 0.479 297 M N 0.670 120.324 119.600 0.090 0.000 2.064 297 M HA 0.066 4.546 4.480 -0.001 0.000 0.260 297 M C 1.931 178.184 176.300 -0.078 0.000 1.073 297 M CA 1.585 56.866 55.300 -0.033 0.000 1.124 297 M CB -0.768 31.761 32.600 -0.118 0.000 1.326 297 M HN 0.274 nan 8.290 nan 0.000 0.410 298 Y N -1.272 119.004 120.300 -0.040 0.000 2.165 298 Y HA -0.328 4.221 4.550 -0.001 0.000 0.286 298 Y C 2.379 178.184 175.900 -0.159 0.000 1.155 298 Y CA 2.510 60.496 58.100 -0.191 0.000 1.164 298 Y CB -0.846 37.566 38.460 -0.079 0.000 0.978 298 Y HN 0.407 nan 8.280 nan 0.000 0.513 299 Y N 0.697 121.066 120.300 0.114 0.000 2.089 299 Y HA -0.348 4.201 4.550 -0.001 0.000 0.282 299 Y C 2.689 178.658 175.900 0.115 0.000 1.139 299 Y CA 1.871 60.068 58.100 0.163 0.000 1.123 299 Y CB -0.323 38.208 38.460 0.117 0.000 0.980 299 Y HN 0.173 nan 8.280 nan 0.000 0.493 300 E N 0.181 120.336 120.200 -0.076 0.000 2.097 300 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 300 E C 1.309 177.827 176.600 -0.137 0.000 1.000 300 E CA 1.567 57.856 56.400 -0.185 0.000 0.804 300 E CB -0.223 29.429 29.700 -0.081 0.000 0.740 300 E HN 0.535 nan 8.360 nan 0.000 0.454 301 N N -0.472 118.159 118.700 -0.114 0.000 2.461 301 N HA -0.073 4.666 4.740 -0.001 0.000 0.188 301 N C 0.031 175.529 175.510 -0.019 0.000 1.134 301 N CA 0.498 53.483 53.050 -0.108 0.000 0.878 301 N CB 0.162 38.539 38.487 -0.184 0.000 0.972 301 N HN 0.380 nan 8.380 nan 0.000 0.456 302 Y N 0.257 120.545 120.300 -0.021 0.000 2.625 302 Y HA 0.200 4.749 4.550 -0.001 0.000 0.285 302 Y C 0.485 176.358 175.900 -0.046 0.000 1.168 302 Y CA -0.575 57.533 58.100 0.013 0.000 1.250 302 Y CB 0.685 39.201 38.460 0.093 0.000 1.130 302 Y HN -0.222 nan 8.280 nan 0.000 0.526 303 V N 0.000 119.949 119.914 0.058 0.000 2.409 303 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 303 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 303 V CB 0.000 31.767 31.823 -0.094 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556