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 2axv_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKIGSVLKQI RQELNYHQID LYSGIMSKSV YIKVEADSRP ISVEELSKFS DATA SEQUENCE ERLGVNFFEI LNRAGMNTKS VNETGKEKLL ISKIFTNPDL FDKNFQRIEP DATA SEQUENCE KRLTSLQYFS IYLGYISIAH HYNIEVPTFN KTITSDLKHL YDKRTTFFGI DATA SEQUENCE DCEIVSNLLN VLPYEEVSSI IKPMYPIVDS FGKDYDLTIQ TVLKNALTIS DATA SEQUENCE IMNRNLKEAQ 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 0.000 175.789 175.800 -0.018 0.000 0.967 2 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 2 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 3 K N 2.642 123.104 120.400 0.104 0.000 3.226 3 K HA 0.409 4.731 4.320 0.002 0.000 0.268 3 K C 0.522 177.126 176.600 0.007 0.000 1.217 3 K CA 0.164 56.486 56.287 0.058 0.000 1.242 3 K CB -0.438 32.090 32.500 0.046 0.000 1.389 3 K HN 0.438 nan 8.250 nan 0.000 0.406 4 I N 0.587 121.158 120.570 0.001 0.000 2.353 4 I HA -0.151 4.021 4.170 0.002 0.000 0.248 4 I C 2.438 178.529 176.117 -0.043 0.000 1.119 4 I CA 1.234 62.517 61.300 -0.030 0.000 1.417 4 I CB -0.358 37.626 38.000 -0.028 0.000 1.078 4 I HN 0.686 nan 8.210 nan 0.000 0.421 5 G N 0.914 109.682 108.800 -0.052 0.000 2.446 5 G HA2 -0.319 3.642 3.960 0.002 0.000 0.217 5 G HA3 -0.319 3.642 3.960 0.002 0.000 0.217 5 G C 1.817 176.663 174.900 -0.090 0.000 1.168 5 G CA 1.262 46.298 45.100 -0.107 0.000 0.771 5 G HN 0.508 nan 8.290 nan 0.000 0.551 6 S N 0.158 115.827 115.700 -0.052 0.000 2.399 6 S HA -0.076 4.396 4.470 0.002 0.000 0.231 6 S C 2.258 176.841 174.600 -0.028 0.000 1.022 6 S CA 1.411 59.590 58.200 -0.035 0.000 0.983 6 S CB -0.402 62.787 63.200 -0.017 0.000 0.803 6 S HN 0.120 nan 8.310 nan 0.000 0.480 7 V N 2.069 121.966 119.914 -0.030 0.000 2.427 7 V HA -0.051 4.071 4.120 0.002 0.000 0.248 7 V C 2.525 178.607 176.094 -0.021 0.000 1.051 7 V CA 1.440 63.726 62.300 -0.023 0.000 1.048 7 V CB -0.872 30.933 31.823 -0.030 0.000 0.666 7 V HN 0.446 nan 8.190 nan 0.000 0.456 8 L N -0.108 121.092 121.223 -0.038 0.000 2.012 8 L HA -0.245 4.096 4.340 0.002 0.000 0.210 8 L C 2.602 179.465 176.870 -0.011 0.000 1.073 8 L CA 2.058 56.877 54.840 -0.036 0.000 0.748 8 L CB -0.616 41.378 42.059 -0.107 0.000 0.891 8 L HN 0.304 nan 8.230 nan 0.000 0.431 9 K N 0.002 120.388 120.400 -0.024 0.000 2.009 9 K HA -0.285 4.036 4.320 0.002 0.000 0.210 9 K C 2.223 178.835 176.600 0.020 0.000 1.049 9 K CA 1.843 58.135 56.287 0.009 0.000 0.929 9 K CB -0.134 32.362 32.500 -0.006 0.000 0.714 9 K HN 0.248 nan 8.250 nan 0.000 0.440 10 Q N 0.545 120.350 119.800 0.008 0.000 2.077 10 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 10 Q C 2.031 178.043 176.000 0.019 0.000 0.989 10 Q CA 2.112 57.921 55.803 0.010 0.000 0.853 10 Q CB -0.132 28.608 28.738 0.003 0.000 0.907 10 Q HN 0.432 nan 8.270 nan 0.000 0.418 11 I N -0.079 120.507 120.570 0.027 0.000 2.353 11 I HA -0.234 3.937 4.170 0.002 0.000 0.248 11 I C 2.757 178.921 176.117 0.078 0.000 1.119 11 I CA 0.877 62.204 61.300 0.045 0.000 1.417 11 I CB -0.321 37.709 38.000 0.050 0.000 1.078 11 I HN 0.210 nan 8.210 nan 0.000 0.421 12 R N 0.784 121.338 120.500 0.090 0.000 2.070 12 R HA -0.235 4.106 4.340 0.002 0.000 0.233 12 R C 2.363 178.712 176.300 0.080 0.000 1.137 12 R CA 1.891 58.078 56.100 0.144 0.000 0.945 12 R CB -0.179 30.189 30.300 0.113 0.000 0.845 12 R HN 0.309 nan 8.270 nan 0.000 0.430 13 Q N -0.033 119.788 119.800 0.035 0.000 2.084 13 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 13 Q C 1.875 177.858 176.000 -0.028 0.000 0.978 13 Q CA 2.050 57.850 55.803 -0.005 0.000 0.844 13 Q CB -0.076 28.666 28.738 0.007 0.000 0.898 13 Q HN 0.247 nan 8.270 nan 0.000 0.426 14 E N -0.044 120.149 120.200 -0.012 0.000 2.097 14 E HA -0.196 4.155 4.350 0.002 0.000 0.196 14 E C 0.964 177.526 176.600 -0.064 0.000 1.000 14 E CA 1.168 57.552 56.400 -0.026 0.000 0.804 14 E CB -0.096 29.600 29.700 -0.007 0.000 0.740 14 E HN 0.224 nan 8.360 nan 0.000 0.454 15 L N 1.292 122.464 121.223 -0.085 0.000 2.592 15 L HA 0.179 4.520 4.340 0.002 0.000 0.227 15 L C 0.556 177.211 176.870 -0.358 0.000 1.127 15 L CA 0.522 55.233 54.840 -0.214 0.000 0.884 15 L CB -1.153 40.767 42.059 -0.231 0.000 1.065 15 L HN 0.310 nan 8.230 nan 0.000 0.457 16 N N 0.103 118.658 118.700 -0.242 0.000 2.727 16 N HA -0.280 4.461 4.740 0.002 0.000 0.251 16 N C -0.826 174.434 175.510 -0.416 0.000 1.040 16 N CA 0.310 53.192 53.050 -0.280 0.000 0.712 16 N CB -0.700 37.654 38.487 -0.222 0.000 0.912 16 N HN 0.174 nan 8.380 nan 0.000 0.545 17 Y N 0.271 120.413 120.300 -0.263 0.000 2.403 17 Y HA 0.455 5.006 4.550 0.002 0.000 0.323 17 Y C 1.178 176.803 175.900 -0.458 0.000 1.226 17 Y CA -0.245 57.674 58.100 -0.303 0.000 1.235 17 Y CB 0.827 39.200 38.460 -0.145 0.000 1.248 17 Y HN 0.127 nan 8.280 nan 0.000 0.489 18 H N 0.743 119.890 119.070 0.128 0.000 2.533 18 H HA 0.195 4.752 4.556 0.001 0.000 0.343 18 H C 0.438 175.727 175.328 -0.066 0.000 1.160 18 H CA -0.446 55.619 56.048 0.028 0.000 1.218 18 H CB 1.579 31.341 29.762 -0.001 0.000 1.566 18 H HN 0.749 nan 8.280 nan 0.000 0.522 19 Q N 0.798 120.644 119.800 0.077 0.000 2.133 19 Q HA -0.180 4.161 4.340 0.002 0.000 0.208 19 Q C 1.825 177.515 176.000 -0.518 0.000 0.991 19 Q CA 1.903 57.663 55.803 -0.072 0.000 0.867 19 Q CB -0.132 28.742 28.738 0.227 0.000 0.911 19 Q HN 0.523 nan 8.270 nan 0.000 0.417 20 I N 1.069 121.299 120.570 -0.567 0.000 2.264 20 I HA -0.273 3.898 4.170 0.002 0.000 0.248 20 I C 1.685 177.350 176.117 -0.753 0.000 1.111 20 I CA 1.354 61.967 61.300 -1.146 0.000 1.382 20 I CB -0.466 37.234 38.000 -0.500 0.000 1.060 20 I HN 0.096 nan 8.210 nan 0.000 0.418 21 D N 0.444 120.609 120.400 -0.393 0.000 2.178 21 D HA -0.117 4.525 4.640 0.002 0.000 0.201 21 D C 2.213 178.288 176.300 -0.374 0.000 0.980 21 D CA 1.117 54.940 54.000 -0.295 0.000 0.842 21 D CB 0.066 40.757 40.800 -0.183 0.000 0.948 21 D HN 0.245 nan 8.370 nan 0.000 0.472 22 L N 0.125 121.075 121.223 -0.456 0.000 2.071 22 L HA -0.103 4.238 4.340 0.002 0.000 0.201 22 L C 2.595 179.352 176.870 -0.189 0.000 1.076 22 L CA 1.145 55.781 54.840 -0.341 0.000 0.755 22 L CB -1.313 40.446 42.059 -0.499 0.000 0.915 22 L HN 0.199 nan 8.230 nan 0.000 0.445 23 Y N 0.079 120.116 120.300 -0.439 0.000 2.457 23 Y HA 0.075 4.626 4.550 0.001 0.000 0.292 23 Y C 1.665 177.551 175.900 -0.024 0.000 1.125 23 Y CA -0.077 57.917 58.100 -0.177 0.000 1.254 23 Y CB -0.770 37.475 38.460 -0.358 0.000 1.012 23 Y HN 0.152 nan 8.280 nan 0.000 0.555 24 S N 1.114 116.701 115.700 -0.188 0.000 2.481 24 S HA 0.387 4.858 4.470 0.002 0.000 0.282 24 S C 1.124 175.747 174.600 0.039 0.000 1.243 24 S CA 0.082 58.269 58.200 -0.022 0.000 1.078 24 S CB 0.196 63.291 63.200 -0.175 0.000 0.916 24 S HN 1.304 nan 8.310 nan 0.000 0.495 25 G N 3.067 111.922 108.800 0.092 0.000 2.141 25 G HA2 -0.199 3.762 3.960 0.002 0.000 0.242 25 G HA3 -0.199 3.762 3.960 0.002 0.000 0.242 25 G C 0.323 175.260 174.900 0.062 0.000 0.982 25 G CA 0.362 45.496 45.100 0.056 0.000 0.662 25 G HN 0.765 nan 8.290 nan 0.000 0.527 26 I N -0.915 119.726 120.570 0.118 0.000 4.046 26 I HA 0.382 4.554 4.170 0.002 0.000 0.285 26 I C 0.987 177.198 176.117 0.156 0.000 1.183 26 I CA 1.045 62.413 61.300 0.113 0.000 1.337 26 I CB 0.240 38.330 38.000 0.149 0.000 1.478 26 I HN 0.382 nan 8.210 nan 0.000 0.452 27 M N -0.436 119.301 119.600 0.229 0.000 2.833 27 M HA 0.433 4.914 4.480 0.002 0.000 0.270 27 M C -0.529 175.837 176.300 0.111 0.000 1.209 27 M CA -0.812 54.592 55.300 0.174 0.000 0.826 27 M CB 1.841 34.577 32.600 0.227 0.000 1.657 27 M HN -0.045 nan 8.290 nan 0.000 0.492 28 S N 0.250 115.956 115.700 0.010 0.000 2.584 28 S HA 0.205 4.676 4.470 0.002 0.000 0.270 28 S C 0.700 175.064 174.600 -0.393 0.000 1.346 28 S CA -0.001 58.125 58.200 -0.124 0.000 1.018 28 S CB 1.319 64.476 63.200 -0.073 0.000 0.899 28 S HN 0.955 nan 8.310 nan 0.000 0.542 29 K N 1.171 121.159 120.400 -0.688 0.000 2.044 29 K HA -0.173 4.148 4.320 0.002 0.000 0.210 29 K C 2.214 178.616 176.600 -0.331 0.000 1.049 29 K CA 1.964 57.693 56.287 -0.930 0.000 0.927 29 K CB -0.645 31.512 32.500 -0.570 0.000 0.713 29 K HN 0.826 nan 8.250 nan 0.000 0.443 30 S N 0.200 115.792 115.700 -0.181 0.000 2.368 30 S HA -0.108 4.363 4.470 0.002 0.000 0.224 30 S C 2.114 176.684 174.600 -0.049 0.000 1.029 30 S CA 1.283 59.435 58.200 -0.080 0.000 0.988 30 S CB -0.605 62.562 63.200 -0.055 0.000 0.838 30 S HN 0.112 nan 8.310 nan 0.000 0.462 31 V N 1.122 121.011 119.914 -0.041 0.000 2.255 31 V HA -0.214 3.907 4.120 0.002 0.000 0.247 31 V C 2.199 178.301 176.094 0.015 0.000 1.051 31 V CA 2.148 64.447 62.300 -0.002 0.000 1.018 31 V CB -1.009 30.830 31.823 0.028 0.000 0.641 31 V HN 0.549 nan 8.190 nan 0.000 0.445 32 Y N 0.450 120.699 120.300 -0.084 0.000 2.193 32 Y HA -0.280 4.271 4.550 0.001 0.000 0.285 32 Y C 2.232 178.097 175.900 -0.059 0.000 1.166 32 Y CA 1.957 60.025 58.100 -0.054 0.000 1.181 32 Y CB -0.225 38.204 38.460 -0.053 0.000 0.976 32 Y HN 0.212 nan 8.280 nan 0.000 0.520 33 I N 0.114 120.688 120.570 0.006 0.000 2.394 33 I HA -0.303 3.868 4.170 0.002 0.000 0.251 33 I C 2.187 178.243 176.117 -0.102 0.000 1.136 33 I CA 1.334 62.611 61.300 -0.038 0.000 1.425 33 I CB -0.349 37.660 38.000 0.015 0.000 1.079 33 I HN 0.179 nan 8.210 nan 0.000 0.425 34 K N 0.366 120.714 120.400 -0.086 0.000 2.062 34 K HA -0.073 4.248 4.320 0.002 0.000 0.205 34 K C 2.181 178.717 176.600 -0.107 0.000 1.051 34 K CA 1.058 57.300 56.287 -0.073 0.000 0.941 34 K CB -0.430 32.044 32.500 -0.043 0.000 0.719 34 K HN 0.161 nan 8.250 nan 0.000 0.440 35 V N 2.052 121.870 119.914 -0.160 0.000 2.231 35 V HA -0.273 3.848 4.120 0.002 0.000 0.248 35 V C 2.334 178.274 176.094 -0.257 0.000 1.054 35 V CA 2.021 64.200 62.300 -0.201 0.000 1.015 35 V CB -0.401 31.243 31.823 -0.299 0.000 0.638 35 V HN 0.405 nan 8.190 nan 0.000 0.444 36 E N -0.505 119.455 120.200 -0.400 0.000 2.268 36 E HA -0.119 4.232 4.350 0.002 0.000 0.195 36 E C 1.998 178.504 176.600 -0.156 0.000 0.995 36 E CA 0.893 57.097 56.400 -0.325 0.000 0.836 36 E CB -0.175 29.300 29.700 -0.375 0.000 0.763 36 E HN 0.604 nan 8.360 nan 0.000 0.491 37 A N 0.529 123.276 122.820 -0.121 0.000 2.206 37 A HA -0.069 4.252 4.320 0.002 0.000 0.211 37 A C 0.373 177.926 177.584 -0.051 0.000 1.158 37 A CA 0.871 52.868 52.037 -0.067 0.000 0.761 37 A CB 0.119 19.088 19.000 -0.052 0.000 0.801 37 A HN 0.340 nan 8.150 nan 0.000 0.473 38 D N -1.180 119.184 120.400 -0.060 0.000 3.076 38 D HA -0.172 4.469 4.640 0.002 0.000 0.218 38 D C 1.228 177.514 176.300 -0.024 0.000 1.156 38 D CA 1.330 55.312 54.000 -0.030 0.000 0.921 38 D CB -1.569 39.227 40.800 -0.007 0.000 1.113 38 D HN 0.721 nan 8.370 nan 0.000 0.418 39 S N -1.041 114.639 115.700 -0.034 0.000 2.470 39 S HA 0.017 4.488 4.470 0.002 0.000 0.222 39 S C 0.950 175.536 174.600 -0.023 0.000 1.024 39 S CA -0.012 58.171 58.200 -0.028 0.000 0.931 39 S CB 1.008 64.191 63.200 -0.029 0.000 0.791 39 S HN 0.305 nan 8.310 nan 0.000 0.513 40 R N 2.557 123.042 120.500 -0.025 0.000 2.393 40 R HA 0.507 4.848 4.340 0.002 0.000 0.310 40 R C -2.841 173.460 176.300 0.002 0.000 0.968 40 R CA -2.270 53.824 56.100 -0.011 0.000 0.867 40 R CB 1.095 31.389 30.300 -0.011 0.000 1.124 40 R HN 0.182 nan 8.270 nan 0.000 0.450 41 P HA 0.080 nan 4.420 nan 0.000 0.272 41 P C -0.732 176.596 177.300 0.048 0.000 1.240 41 P CA -0.126 62.995 63.100 0.035 0.000 0.791 41 P CB 0.822 32.543 31.700 0.036 0.000 0.978 42 I N 0.194 120.803 120.570 0.065 0.000 2.498 42 I HA 0.276 4.447 4.170 0.002 0.000 0.290 42 I C 0.004 176.168 176.117 0.079 0.000 1.032 42 I CA -0.691 60.663 61.300 0.090 0.000 1.073 42 I CB 1.753 39.825 38.000 0.119 0.000 1.251 42 I HN 0.393 nan 8.210 nan 0.000 0.426 43 S N 5.379 121.118 115.700 0.064 0.000 2.580 43 S HA 0.192 4.663 4.470 0.002 0.000 0.274 43 S C 1.198 175.832 174.600 0.055 0.000 1.329 43 S CA -0.623 57.604 58.200 0.045 0.000 1.036 43 S CB 1.783 64.995 63.200 0.019 0.000 0.919 43 S HN 0.587 nan 8.310 nan 0.000 0.515 44 V N 2.603 122.559 119.914 0.069 0.000 2.317 44 V HA -0.246 3.876 4.120 0.002 0.000 0.251 44 V C 2.746 178.877 176.094 0.062 0.000 1.065 44 V CA 2.639 65.009 62.300 0.116 0.000 1.049 44 V CB -1.275 30.586 31.823 0.064 0.000 0.651 44 V HN 1.075 nan 8.190 nan 0.000 0.450 45 E N -0.029 120.161 120.200 -0.016 0.000 2.051 45 E HA -0.264 4.087 4.350 0.002 0.000 0.192 45 E C 2.172 178.694 176.600 -0.130 0.000 0.991 45 E CA 1.821 58.178 56.400 -0.072 0.000 0.799 45 E CB -0.160 29.498 29.700 -0.069 0.000 0.748 45 E HN 0.723 nan 8.360 nan 0.000 0.449 46 E N 0.103 120.206 120.200 -0.162 0.000 2.058 46 E HA -0.215 4.136 4.350 0.002 0.000 0.194 46 E C 2.184 178.427 176.600 -0.595 0.000 0.997 46 E CA 1.191 57.337 56.400 -0.424 0.000 0.801 46 E CB -0.197 29.364 29.700 -0.232 0.000 0.746 46 E HN 0.243 nan 8.360 nan 0.000 0.450 47 L N 0.780 121.943 121.223 -0.100 0.000 2.083 47 L HA -0.175 4.166 4.340 0.002 0.000 0.209 47 L C 2.341 179.322 176.870 0.185 0.000 1.083 47 L CA 1.922 56.844 54.840 0.137 0.000 0.752 47 L CB -0.611 41.544 42.059 0.159 0.000 0.899 47 L HN 0.008 nan 8.230 nan 0.000 0.433 48 S N -0.812 115.014 115.700 0.210 0.000 2.368 48 S HA -0.215 4.256 4.470 0.002 0.000 0.225 48 S C 2.074 176.688 174.600 0.022 0.000 1.030 48 S CA 1.454 59.758 58.200 0.173 0.000 0.999 48 S CB -0.239 62.910 63.200 -0.085 0.000 0.844 48 S HN 0.566 nan 8.310 nan 0.000 0.459 49 K N -0.101 120.222 120.400 -0.128 0.000 2.009 49 K HA -0.092 4.229 4.320 0.002 0.000 0.210 49 K C 1.816 178.386 176.600 -0.051 0.000 1.049 49 K CA 1.743 57.934 56.287 -0.161 0.000 0.929 49 K CB -0.497 31.819 32.500 -0.308 0.000 0.714 49 K HN 0.404 nan 8.250 nan 0.000 0.440 50 F N 1.350 121.332 119.950 0.054 0.000 2.161 50 F HA -0.210 4.319 4.527 0.003 0.000 0.300 50 F C 2.890 178.700 175.800 0.017 0.000 1.089 50 F CA 1.218 59.240 58.000 0.038 0.000 1.282 50 F CB -1.298 37.755 39.000 0.088 0.000 1.010 50 F HN 0.070 nan 8.300 nan 0.000 0.485 51 S N -0.218 115.617 115.700 0.225 0.000 2.359 51 S HA -0.286 4.186 4.470 0.002 0.000 0.224 51 S C 2.135 176.797 174.600 0.103 0.000 1.035 51 S CA 1.742 60.032 58.200 0.151 0.000 1.018 51 S CB -0.494 62.820 63.200 0.191 0.000 0.876 51 S HN 0.523 nan 8.310 nan 0.000 0.448 52 E N 0.172 120.417 120.200 0.076 0.000 2.097 52 E HA -0.181 4.170 4.350 0.002 0.000 0.196 52 E C 2.423 179.036 176.600 0.022 0.000 1.000 52 E CA 1.168 57.591 56.400 0.039 0.000 0.804 52 E CB -0.003 29.703 29.700 0.010 0.000 0.740 52 E HN 0.452 nan 8.360 nan 0.000 0.454 53 R N -0.126 120.376 120.500 0.003 0.000 2.090 53 R HA -0.056 4.285 4.340 0.002 0.000 0.228 53 R C 2.522 178.715 176.300 -0.179 0.000 1.110 53 R CA 0.705 56.745 56.100 -0.101 0.000 0.973 53 R CB -0.482 29.751 30.300 -0.112 0.000 0.869 53 R HN 0.298 nan 8.270 nan 0.000 0.440 54 L N -0.423 120.764 121.223 -0.059 0.000 2.109 54 L HA 0.033 4.374 4.340 0.002 0.000 0.207 54 L C 1.605 178.586 176.870 0.184 0.000 1.086 54 L CA 1.240 56.134 54.840 0.089 0.000 0.760 54 L CB -0.357 41.765 42.059 0.105 0.000 0.910 54 L HN 0.475 nan 8.230 nan 0.000 0.437 55 G N -0.135 108.730 108.800 0.109 0.000 2.175 55 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 55 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 55 G C 0.291 175.243 174.900 0.087 0.000 0.982 55 G CA 0.172 45.331 45.100 0.099 0.000 0.641 55 G HN 0.290 nan 8.290 nan 0.000 0.527 56 V N -0.559 119.408 119.914 0.089 0.000 2.837 56 V HA 0.818 4.939 4.120 0.002 0.000 0.310 56 V C 0.224 176.366 176.094 0.081 0.000 1.059 56 V CA -1.021 61.325 62.300 0.076 0.000 1.004 56 V CB 1.382 33.243 31.823 0.064 0.000 1.045 56 V HN 0.194 nan 8.190 nan 0.000 0.465 57 N N 3.014 121.766 118.700 0.086 0.000 2.520 57 N HA 0.242 4.983 4.740 0.002 0.000 0.273 57 N C 0.179 175.759 175.510 0.116 0.000 1.155 57 N CA 0.045 53.166 53.050 0.117 0.000 0.967 57 N CB 0.545 39.118 38.487 0.143 0.000 1.092 57 N HN 0.838 nan 8.380 nan 0.000 0.457 58 F N 1.887 121.805 119.950 -0.054 0.000 2.063 58 F HA -0.314 4.215 4.527 0.002 0.000 0.298 58 F C 1.365 177.075 175.800 -0.150 0.000 1.105 58 F CA 1.816 59.721 58.000 -0.158 0.000 1.215 58 F CB -0.148 38.652 39.000 -0.334 0.000 0.972 58 F HN 0.486 nan 8.300 nan 0.000 0.483 59 F N 0.485 120.579 119.950 0.240 0.000 2.259 59 F HA -0.074 4.454 4.527 0.002 0.000 0.298 59 F C 2.492 178.289 175.800 -0.005 0.000 1.088 59 F CA 1.483 59.550 58.000 0.112 0.000 1.358 59 F CB -0.973 38.124 39.000 0.162 0.000 1.040 59 F HN 0.112 nan 8.300 nan 0.000 0.505 60 E N 0.814 121.118 120.200 0.173 0.000 2.077 60 E HA -0.206 4.145 4.350 0.002 0.000 0.193 60 E C 2.241 178.848 176.600 0.011 0.000 0.989 60 E CA 1.463 57.914 56.400 0.086 0.000 0.800 60 E CB -0.210 29.535 29.700 0.074 0.000 0.746 60 E HN 0.395 nan 8.360 nan 0.000 0.452 61 I N 0.503 121.042 120.570 -0.052 0.000 2.142 61 I HA -0.278 3.893 4.170 0.002 0.000 0.240 61 I C 2.371 178.404 176.117 -0.139 0.000 1.078 61 I CA 0.518 61.756 61.300 -0.104 0.000 1.343 61 I CB -0.268 37.635 38.000 -0.163 0.000 1.046 61 I HN 0.217 nan 8.210 nan 0.000 0.405 62 L N 0.834 121.921 121.223 -0.227 0.000 2.081 62 L HA -0.274 4.067 4.340 0.002 0.000 0.212 62 L C 2.064 178.891 176.870 -0.073 0.000 1.080 62 L CA 1.974 56.705 54.840 -0.182 0.000 0.754 62 L CB -1.196 40.761 42.059 -0.171 0.000 0.893 62 L HN 0.300 nan 8.230 nan 0.000 0.433 63 N N -1.430 117.259 118.700 -0.018 0.000 2.270 63 N HA -0.116 4.625 4.740 0.002 0.000 0.181 63 N C 1.757 177.254 175.510 -0.022 0.000 1.016 63 N CA 0.454 53.501 53.050 -0.004 0.000 0.870 63 N CB 0.095 38.601 38.487 0.032 0.000 0.979 63 N HN 0.309 nan 8.380 nan 0.000 0.431 64 R N 0.609 121.094 120.500 -0.025 0.000 2.148 64 R HA 0.060 4.401 4.340 0.002 0.000 0.223 64 R C 1.813 178.090 176.300 -0.037 0.000 1.088 64 R CA 0.864 56.950 56.100 -0.024 0.000 0.985 64 R CB -0.018 30.272 30.300 -0.018 0.000 0.880 64 R HN 0.119 nan 8.270 nan 0.000 0.451 65 A N 0.124 122.910 122.820 -0.057 0.000 2.235 65 A HA 0.194 4.515 4.320 0.002 0.000 0.208 65 A C 1.243 178.776 177.584 -0.086 0.000 1.172 65 A CA 0.861 52.858 52.037 -0.065 0.000 0.786 65 A CB -0.135 18.816 19.000 -0.082 0.000 0.804 65 A HN 0.451 nan 8.150 nan 0.000 0.479 66 G N -1.856 106.894 108.800 -0.082 0.000 2.138 66 G HA2 -0.215 3.746 3.960 0.002 0.000 0.193 66 G HA3 -0.215 3.746 3.960 0.002 0.000 0.193 66 G C 0.642 175.464 174.900 -0.130 0.000 0.998 66 G CA 0.273 45.316 45.100 -0.095 0.000 0.668 66 G HN 0.311 nan 8.290 nan 0.000 0.516 67 M N 0.790 120.322 119.600 -0.113 0.000 2.514 67 M HA 0.037 4.518 4.480 0.002 0.000 0.258 67 M C 2.480 178.750 176.300 -0.050 0.000 1.119 67 M CA 1.062 56.303 55.300 -0.098 0.000 1.111 67 M CB -0.342 32.212 32.600 -0.075 0.000 1.390 67 M HN 0.433 nan 8.290 nan 0.000 0.475 68 N N 1.216 119.895 118.700 -0.034 0.000 2.091 68 N HA -0.127 4.615 4.740 0.002 0.000 0.193 68 N C 0.676 176.171 175.510 -0.025 0.000 1.021 68 N CA 1.865 54.902 53.050 -0.021 0.000 0.862 68 N CB -1.695 36.784 38.487 -0.013 0.000 1.018 68 N HN 0.357 nan 8.380 nan 0.000 0.429 69 T N -1.168 113.366 114.554 -0.033 0.000 2.817 69 T HA 0.153 4.504 4.350 0.002 0.000 0.295 69 T C 0.263 174.943 174.700 -0.034 0.000 0.958 69 T CA -0.600 61.483 62.100 -0.029 0.000 1.157 69 T CB 0.642 69.495 68.868 -0.026 0.000 0.898 69 T HN 0.135 nan 8.240 nan 0.000 0.536 70 K N 2.936 123.322 120.400 -0.023 0.000 3.006 70 K HA 0.158 4.480 4.320 0.002 0.000 0.262 70 K C 0.997 177.588 176.600 -0.015 0.000 1.289 70 K CA -0.152 56.121 56.287 -0.022 0.000 1.245 70 K CB -0.113 32.376 32.500 -0.019 0.000 1.614 70 K HN 0.864 nan 8.250 nan 0.000 0.322 71 S N -2.220 113.471 115.700 -0.015 0.000 2.784 71 S HA -0.081 4.390 4.470 0.002 0.000 0.266 71 S C 1.583 176.196 174.600 0.023 0.000 1.079 71 S CA 0.044 58.248 58.200 0.006 0.000 0.989 71 S CB -0.337 62.868 63.200 0.010 0.000 0.926 71 S HN 0.148 nan 8.310 nan 0.000 0.497 72 V N 2.158 122.067 119.914 -0.008 0.000 3.383 72 V HA 0.219 4.340 4.120 0.002 0.000 0.272 72 V C 0.319 176.491 176.094 0.129 0.000 1.181 72 V CA 0.860 63.175 62.300 0.025 0.000 1.171 72 V CB -2.001 29.699 31.823 -0.204 0.000 0.800 72 V HN 0.762 nan 8.190 nan 0.000 0.515 73 N N -1.402 117.347 118.700 0.082 0.000 2.629 73 N HA 0.267 5.008 4.740 0.002 0.000 0.279 73 N C 0.515 176.070 175.510 0.076 0.000 1.344 73 N CA -0.546 52.570 53.050 0.110 0.000 0.789 73 N CB 1.466 40.015 38.487 0.103 0.000 1.508 73 N HN 0.066 nan 8.380 nan 0.000 0.516 74 E N -0.407 119.845 120.200 0.086 0.000 2.051 74 E HA -0.129 4.222 4.350 0.002 0.000 0.192 74 E C 0.817 177.456 176.600 0.066 0.000 0.991 74 E CA 2.048 58.504 56.400 0.093 0.000 0.799 74 E CB -0.180 29.596 29.700 0.127 0.000 0.748 74 E HN 0.728 nan 8.360 nan 0.000 0.449 75 T N 0.021 114.579 114.554 0.008 0.000 2.746 75 T HA -0.140 4.211 4.350 0.002 0.000 0.267 75 T C 1.780 176.426 174.700 -0.090 0.000 1.039 75 T CA 1.137 63.148 62.100 -0.149 0.000 1.142 75 T CB -0.592 68.133 68.868 -0.238 0.000 0.866 75 T HN 0.354 nan 8.240 nan 0.000 0.444 76 G N 2.256 111.035 108.800 -0.036 0.000 2.491 76 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 76 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 76 G C 1.589 176.489 174.900 -0.001 0.000 1.180 76 G CA 0.813 45.901 45.100 -0.019 0.000 0.774 76 G HN 0.426 nan 8.290 nan 0.000 0.562 77 K N 0.318 120.732 120.400 0.023 0.000 2.044 77 K HA -0.109 4.212 4.320 0.002 0.000 0.210 77 K C 2.303 178.932 176.600 0.050 0.000 1.049 77 K CA 1.262 57.574 56.287 0.041 0.000 0.927 77 K CB -0.264 32.271 32.500 0.058 0.000 0.713 77 K HN 0.251 nan 8.250 nan 0.000 0.443 78 E N 1.055 121.291 120.200 0.061 0.000 2.160 78 E HA -0.183 4.168 4.350 0.002 0.000 0.195 78 E C 1.932 178.567 176.600 0.059 0.000 0.991 78 E CA 1.089 57.547 56.400 0.097 0.000 0.810 78 E CB -0.000 29.779 29.700 0.133 0.000 0.742 78 E HN 0.301 nan 8.360 nan 0.000 0.466 79 K N 0.405 120.807 120.400 0.005 0.000 2.076 79 K HA -0.008 4.314 4.320 0.002 0.000 0.204 79 K C 2.334 178.924 176.600 -0.017 0.000 1.051 79 K CA 0.383 56.658 56.287 -0.020 0.000 0.949 79 K CB 0.027 32.505 32.500 -0.036 0.000 0.726 79 K HN 0.024 nan 8.250 nan 0.000 0.443 80 L N 0.836 122.059 121.223 -0.000 0.000 2.083 80 L HA -0.200 4.141 4.340 0.002 0.000 0.209 80 L C 2.296 179.176 176.870 0.017 0.000 1.083 80 L CA 0.460 55.304 54.840 0.006 0.000 0.752 80 L CB -0.457 41.611 42.059 0.016 0.000 0.899 80 L HN 0.181 nan 8.230 nan 0.000 0.433 81 L N 0.001 121.245 121.223 0.035 0.000 2.103 81 L HA -0.295 4.046 4.340 0.002 0.000 0.215 81 L C 2.425 179.313 176.870 0.029 0.000 1.080 81 L CA 1.707 56.581 54.840 0.057 0.000 0.764 81 L CB -0.451 41.670 42.059 0.103 0.000 0.890 81 L HN 0.141 nan 8.230 nan 0.000 0.435 82 I N -0.998 119.547 120.570 -0.040 0.000 2.127 82 I HA -0.301 3.870 4.170 0.002 0.000 0.241 82 I C 2.541 178.661 176.117 0.005 0.000 1.075 82 I CA 1.816 63.048 61.300 -0.113 0.000 1.334 82 I CB -1.611 36.281 38.000 -0.179 0.000 1.040 82 I HN 0.380 nan 8.210 nan 0.000 0.405 83 S N 0.830 116.540 115.700 0.016 0.000 2.383 83 S HA -0.214 4.257 4.470 0.002 0.000 0.229 83 S C 1.954 176.645 174.600 0.151 0.000 1.030 83 S CA 1.097 59.342 58.200 0.075 0.000 1.002 83 S CB -0.444 62.772 63.200 0.027 0.000 0.829 83 S HN 0.365 nan 8.310 nan 0.000 0.467 84 K N 1.292 121.754 120.400 0.104 0.000 2.001 84 K HA 0.002 4.323 4.320 0.002 0.000 0.214 84 K C 2.013 178.693 176.600 0.134 0.000 1.050 84 K CA 1.865 58.215 56.287 0.105 0.000 0.934 84 K CB -0.520 32.030 32.500 0.083 0.000 0.718 84 K HN 0.348 nan 8.250 nan 0.000 0.443 85 I N 0.310 120.972 120.570 0.153 0.000 2.454 85 I HA -0.256 3.916 4.170 0.002 0.000 0.254 85 I C 2.058 178.329 176.117 0.256 0.000 1.156 85 I CA 0.735 62.159 61.300 0.207 0.000 1.433 85 I CB -0.216 37.934 38.000 0.251 0.000 1.082 85 I HN 0.145 nan 8.210 nan 0.000 0.432 86 F N 2.185 122.206 119.950 0.118 0.000 2.060 86 F HA -0.246 4.282 4.527 0.002 0.000 0.295 86 F C 2.754 178.692 175.800 0.229 0.000 1.120 86 F CA 2.182 60.269 58.000 0.145 0.000 1.205 86 F CB -0.867 38.135 39.000 0.004 0.000 0.986 86 F HN 0.092 nan 8.300 nan 0.000 0.470 87 T N -1.562 112.984 114.554 -0.013 0.000 2.962 87 T HA -0.124 4.227 4.350 0.002 0.000 0.270 87 T C 0.866 175.508 174.700 -0.097 0.000 1.088 87 T CA 1.077 63.106 62.100 -0.118 0.000 1.127 87 T CB -0.556 68.346 68.868 0.058 0.000 0.883 87 T HN 0.280 nan 8.240 nan 0.000 0.493 88 N N 1.608 120.290 118.700 -0.030 0.000 2.790 88 N HA 0.298 5.039 4.740 0.002 0.000 0.256 88 N C -2.320 173.185 175.510 -0.008 0.000 1.409 88 N CA -2.547 50.480 53.050 -0.039 0.000 0.799 88 N CB 1.481 39.973 38.487 0.008 0.000 1.170 88 N HN -0.060 nan 8.380 nan 0.000 0.507 89 P HA -0.139 nan 4.420 nan 0.000 0.220 89 P C 0.842 178.174 177.300 0.052 0.000 1.144 89 P CA 0.812 63.894 63.100 -0.029 0.000 0.800 89 P CB 0.472 31.921 31.700 -0.417 0.000 0.772 90 D N 0.574 120.968 120.400 -0.010 0.000 2.192 90 D HA -0.211 4.430 4.640 0.002 0.000 0.189 90 D C 1.755 178.123 176.300 0.113 0.000 1.007 90 D CA 1.431 55.453 54.000 0.036 0.000 0.859 90 D CB -0.870 39.936 40.800 0.010 0.000 0.936 90 D HN 0.147 nan 8.370 nan 0.000 0.447 91 L N -0.579 120.723 121.223 0.133 0.000 2.465 91 L HA -0.018 4.323 4.340 0.002 0.000 0.224 91 L C 2.094 179.096 176.870 0.220 0.000 1.145 91 L CA -0.007 54.923 54.840 0.151 0.000 0.834 91 L CB -0.467 41.673 42.059 0.136 0.000 0.944 91 L HN 0.062 nan 8.230 nan 0.000 0.451 92 F N 1.503 121.548 119.950 0.157 0.000 2.021 92 F HA -0.390 4.138 4.527 0.002 0.000 0.297 92 F C 2.441 178.373 175.800 0.220 0.000 1.152 92 F CA 2.321 60.462 58.000 0.234 0.000 1.201 92 F CB -0.370 38.740 39.000 0.184 0.000 0.951 92 F HN 0.125 nan 8.300 nan 0.000 0.504 93 D N 0.278 120.842 120.400 0.275 0.000 2.116 93 D HA -0.200 4.441 4.640 0.002 0.000 0.193 93 D C 2.295 178.607 176.300 0.020 0.000 0.998 93 D CA 1.180 55.273 54.000 0.155 0.000 0.836 93 D CB -0.200 40.744 40.800 0.240 0.000 0.951 93 D HN 0.173 nan 8.370 nan 0.000 0.449 94 K N 0.662 121.085 120.400 0.038 0.000 2.015 94 K HA -0.161 4.160 4.320 0.002 0.000 0.216 94 K C 1.771 178.342 176.600 -0.049 0.000 1.052 94 K CA 1.144 57.436 56.287 0.009 0.000 0.937 94 K CB -0.478 32.043 32.500 0.034 0.000 0.719 94 K HN 0.270 nan 8.250 nan 0.000 0.446 95 N N -0.162 118.503 118.700 -0.060 0.000 2.207 95 N HA -0.119 4.622 4.740 0.002 0.000 0.182 95 N C 1.852 177.154 175.510 -0.346 0.000 1.020 95 N CA 0.657 53.649 53.050 -0.097 0.000 0.858 95 N CB -0.503 38.026 38.487 0.071 0.000 0.991 95 N HN 0.134 nan 8.380 nan 0.000 0.427 96 F N 2.549 122.068 119.950 -0.719 0.000 2.154 96 F HA -0.209 4.319 4.527 0.002 0.000 0.301 96 F C 2.439 177.921 175.800 -0.529 0.000 1.087 96 F CA 1.548 58.942 58.000 -1.010 0.000 1.274 96 F CB -0.089 38.013 39.000 -1.497 0.000 1.009 96 F HN 0.044 nan 8.300 nan 0.000 0.485 97 Q N -0.344 119.282 119.800 -0.289 0.000 2.170 97 Q HA -0.226 4.115 4.340 0.002 0.000 0.203 97 Q C 2.393 178.208 176.000 -0.307 0.000 0.976 97 Q CA 1.270 56.938 55.803 -0.225 0.000 0.858 97 Q CB -0.296 28.407 28.738 -0.059 0.000 0.907 97 Q HN 0.345 nan 8.270 nan 0.000 0.433 98 R N 0.429 120.754 120.500 -0.292 0.000 2.119 98 R HA -0.062 4.279 4.340 0.002 0.000 0.222 98 R C 1.785 177.887 176.300 -0.329 0.000 1.088 98 R CA 0.727 56.679 56.100 -0.247 0.000 0.984 98 R CB 0.181 30.389 30.300 -0.152 0.000 0.884 98 R HN 0.233 nan 8.270 nan 0.000 0.447 99 I N 0.883 121.162 120.570 -0.485 0.000 2.494 99 I HA -0.118 4.053 4.170 0.002 0.000 0.250 99 I C 2.392 178.149 176.117 -0.600 0.000 1.112 99 I CA 0.649 61.667 61.300 -0.471 0.000 1.438 99 I CB -1.025 36.681 38.000 -0.489 0.000 1.111 99 I HN 0.191 nan 8.210 nan 0.000 0.431 100 E N 1.740 121.364 120.200 -0.960 0.000 2.086 100 E HA -0.216 4.135 4.350 0.002 0.000 0.200 100 E C -0.554 175.704 176.600 -0.569 0.000 1.012 100 E CA 1.995 57.822 56.400 -0.954 0.000 0.812 100 E CB -1.066 28.044 29.700 -0.983 0.000 0.743 100 E HN 0.295 nan 8.360 nan 0.000 0.453 101 P HA -0.102 nan 4.420 nan 0.000 0.219 101 P C 0.998 178.139 177.300 -0.264 0.000 1.150 101 P CA 1.280 64.213 63.100 -0.278 0.000 0.814 101 P CB -0.136 31.431 31.700 -0.222 0.000 0.787 102 K N 0.164 120.374 120.400 -0.317 0.000 2.486 102 K HA -0.021 4.300 4.320 0.002 0.000 0.194 102 K C 2.357 178.806 176.600 -0.252 0.000 1.033 102 K CA 0.168 56.237 56.287 -0.365 0.000 1.004 102 K CB -0.161 31.992 32.500 -0.579 0.000 0.798 102 K HN 0.134 nan 8.250 nan 0.000 0.495 103 R N 0.585 120.989 120.500 -0.160 0.000 2.117 103 R HA -0.143 4.199 4.340 0.002 0.000 0.243 103 R C 1.345 177.800 176.300 0.259 0.000 1.143 103 R CA 1.329 57.485 56.100 0.093 0.000 0.968 103 R CB -0.491 29.758 30.300 -0.085 0.000 0.863 103 R HN 0.144 nan 8.270 nan 0.000 0.444 104 L N 1.415 122.693 121.223 0.090 0.000 2.629 104 L HA 0.129 4.470 4.340 0.002 0.000 0.230 104 L C 1.190 178.101 176.870 0.069 0.000 1.151 104 L CA 0.101 54.985 54.840 0.073 0.000 0.924 104 L CB 0.090 42.174 42.059 0.041 0.000 1.137 104 L HN 0.272 nan 8.230 nan 0.000 0.457 105 T N -0.215 114.370 114.554 0.052 0.000 2.708 105 T HA -0.087 4.264 4.350 0.002 0.000 0.266 105 T C 0.988 175.778 174.700 0.149 0.000 1.037 105 T CA 1.490 63.616 62.100 0.042 0.000 1.146 105 T CB 0.024 68.824 68.868 -0.113 0.000 0.865 105 T HN 0.529 nan 8.240 nan 0.000 0.435 106 S N -0.454 115.411 115.700 0.275 0.000 2.579 106 S HA 0.485 4.956 4.470 0.002 0.000 0.272 106 S C 0.531 175.275 174.600 0.239 0.000 1.141 106 S CA -0.933 57.398 58.200 0.218 0.000 0.843 106 S CB 1.033 64.362 63.200 0.214 0.000 1.122 106 S HN -0.091 nan 8.310 nan 0.000 0.468 107 L N 1.239 122.563 121.223 0.168 0.000 2.081 107 L HA -0.126 4.215 4.340 0.002 0.000 0.212 107 L C 2.770 179.794 176.870 0.255 0.000 1.080 107 L CA 1.822 56.798 54.840 0.227 0.000 0.754 107 L CB -1.756 40.421 42.059 0.197 0.000 0.893 107 L HN 0.774 nan 8.230 nan 0.000 0.433 108 Q N -0.985 118.902 119.800 0.145 0.000 2.061 108 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 108 Q C 2.274 178.297 176.000 0.039 0.000 0.984 108 Q CA 1.639 57.467 55.803 0.041 0.000 0.846 108 Q CB -0.519 28.161 28.738 -0.097 0.000 0.902 108 Q HN 0.457 nan 8.270 nan 0.000 0.421 109 Y N -0.318 120.092 120.300 0.183 0.000 2.145 109 Y HA -0.223 4.328 4.550 0.002 0.000 0.286 109 Y C 2.132 178.221 175.900 0.314 0.000 1.145 109 Y CA 1.106 59.328 58.100 0.203 0.000 1.148 109 Y CB -0.622 37.927 38.460 0.149 0.000 0.981 109 Y HN 0.084 nan 8.280 nan 0.000 0.507 110 F N -0.194 119.958 119.950 0.336 0.000 2.126 110 F HA -0.249 4.279 4.527 0.002 0.000 0.299 110 F C 2.740 178.735 175.800 0.325 0.000 1.096 110 F CA 1.651 59.866 58.000 0.357 0.000 1.255 110 F CB -0.855 38.313 39.000 0.281 0.000 0.997 110 F HN 0.004 nan 8.300 nan 0.000 0.479 111 S N 0.219 116.058 115.700 0.231 0.000 2.402 111 S HA -0.135 4.336 4.470 0.002 0.000 0.229 111 S C 2.180 176.816 174.600 0.060 0.000 1.021 111 S CA 1.429 59.673 58.200 0.075 0.000 0.974 111 S CB -0.531 62.730 63.200 0.102 0.000 0.800 111 S HN 0.407 nan 8.310 nan 0.000 0.484 112 I N 0.381 121.038 120.570 0.145 0.000 2.163 112 I HA -0.122 4.049 4.170 0.002 0.000 0.240 112 I C 2.353 178.690 176.117 0.367 0.000 1.081 112 I CA 1.559 62.969 61.300 0.184 0.000 1.353 112 I CB -1.061 37.080 38.000 0.235 0.000 1.054 112 I HN 0.355 nan 8.210 nan 0.000 0.407 113 Y N 2.513 122.991 120.300 0.296 0.000 2.062 113 Y HA -0.278 4.273 4.550 0.002 0.000 0.276 113 Y C 2.316 178.360 175.900 0.240 0.000 1.189 113 Y CA 1.643 59.938 58.100 0.326 0.000 1.130 113 Y CB -0.895 37.673 38.460 0.179 0.000 0.959 113 Y HN 0.056 nan 8.280 nan 0.000 0.499 114 L N -0.508 120.653 121.223 -0.102 0.000 2.217 114 L HA -0.065 4.276 4.340 0.002 0.000 0.211 114 L C 2.763 179.537 176.870 -0.161 0.000 1.107 114 L CA 0.979 55.633 54.840 -0.309 0.000 0.783 114 L CB -1.062 40.768 42.059 -0.382 0.000 0.919 114 L HN 0.351 nan 8.230 nan 0.000 0.442 115 G N -0.779 107.982 108.800 -0.065 0.000 2.440 115 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 115 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 115 G C 1.304 176.164 174.900 -0.067 0.000 1.154 115 G CA 0.657 45.693 45.100 -0.107 0.000 0.767 115 G HN 0.256 nan 8.290 nan 0.000 0.552 116 Y N 0.761 121.163 120.300 0.170 0.000 2.145 116 Y HA -0.083 4.468 4.550 0.002 0.000 0.286 116 Y C 2.899 178.912 175.900 0.189 0.000 1.145 116 Y CA 0.852 59.179 58.100 0.379 0.000 1.148 116 Y CB -0.165 38.713 38.460 0.697 0.000 0.981 116 Y HN 0.071 nan 8.280 nan 0.000 0.507 117 I N -0.942 119.691 120.570 0.106 0.000 2.286 117 I HA -0.310 3.861 4.170 0.002 0.000 0.248 117 I C 2.585 178.390 176.117 -0.519 0.000 1.115 117 I CA 1.663 62.744 61.300 -0.365 0.000 1.392 117 I CB -1.683 35.788 38.000 -0.883 0.000 1.065 117 I HN 0.210 nan 8.210 nan 0.000 0.418 118 S N 1.335 116.820 115.700 -0.357 0.000 2.359 118 S HA -0.161 4.311 4.470 0.002 0.000 0.224 118 S C 2.067 176.568 174.600 -0.164 0.000 1.035 118 S CA 1.426 59.451 58.200 -0.292 0.000 1.018 118 S CB -0.203 62.863 63.200 -0.223 0.000 0.876 118 S HN 0.406 nan 8.310 nan 0.000 0.448 119 I N 1.757 122.280 120.570 -0.077 0.000 2.163 119 I HA -0.090 4.081 4.170 0.002 0.000 0.240 119 I C 2.946 179.035 176.117 -0.047 0.000 1.081 119 I CA 1.106 62.409 61.300 0.006 0.000 1.353 119 I CB -1.182 36.922 38.000 0.173 0.000 1.054 119 I HN 0.375 nan 8.210 nan 0.000 0.407 120 A N 1.041 123.774 122.820 -0.145 0.000 1.903 120 A HA -0.300 4.021 4.320 0.002 0.000 0.219 120 A C 2.162 179.748 177.584 0.003 0.000 1.191 120 A CA 2.366 54.263 52.037 -0.233 0.000 0.638 120 A CB -1.167 17.637 19.000 -0.325 0.000 0.823 120 A HN 0.470 nan 8.150 nan 0.000 0.451 121 H N -1.897 117.072 119.070 -0.168 0.000 2.353 121 H HA -0.116 4.441 4.556 0.002 0.000 0.300 121 H C 1.984 177.262 175.328 -0.083 0.000 1.090 121 H CA 1.743 57.717 56.048 -0.123 0.000 1.327 121 H CB -0.789 28.898 29.762 -0.125 0.000 1.383 121 H HN 0.816 nan 8.280 nan 0.000 0.508 122 H N -0.525 118.509 119.070 -0.061 0.000 2.352 122 H HA -0.154 4.403 4.556 0.002 0.000 0.299 122 H C 0.655 175.868 175.328 -0.192 0.000 1.097 122 H CA 1.548 57.491 56.048 -0.175 0.000 1.311 122 H CB -0.113 29.473 29.762 -0.293 0.000 1.377 122 H HN 0.260 nan 8.280 nan 0.000 0.504 123 Y N 0.531 120.834 120.300 0.005 0.000 2.583 123 Y HA 0.144 4.696 4.550 0.002 0.000 0.294 123 Y C 0.357 176.185 175.900 -0.120 0.000 1.170 123 Y CA -0.025 58.019 58.100 -0.093 0.000 1.265 123 Y CB -0.855 37.555 38.460 -0.083 0.000 1.119 123 Y HN 0.298 nan 8.280 nan 0.000 0.522 124 N N -1.130 117.568 118.700 -0.003 0.000 2.713 124 N HA -0.260 4.481 4.740 0.002 0.000 0.251 124 N C -0.504 174.968 175.510 -0.064 0.000 1.117 124 N CA 0.926 53.948 53.050 -0.048 0.000 0.770 124 N CB -1.991 36.469 38.487 -0.044 0.000 1.137 124 N HN 0.361 nan 8.380 nan 0.000 0.566 125 I N 0.416 120.932 120.570 -0.090 0.000 2.692 125 I HA 0.026 4.197 4.170 0.002 0.000 0.284 125 I C 0.991 177.025 176.117 -0.137 0.000 1.159 125 I CA -0.029 61.175 61.300 -0.161 0.000 1.423 125 I CB 0.517 38.296 38.000 -0.368 0.000 1.380 125 I HN 0.055 nan 8.210 nan 0.000 0.580 126 E N 6.174 126.319 120.200 -0.091 0.000 2.259 126 E HA 0.354 4.705 4.350 0.002 0.000 0.281 126 E C -0.928 175.663 176.600 -0.016 0.000 1.027 126 E CA -0.459 55.920 56.400 -0.036 0.000 0.838 126 E CB 1.045 30.742 29.700 -0.005 0.000 1.066 126 E HN 0.315 nan 8.360 nan 0.000 0.401 127 V N 4.012 123.952 119.914 0.043 0.000 2.462 127 V HA 0.337 4.459 4.120 0.002 0.000 0.257 127 V C -2.019 174.220 176.094 0.241 0.000 0.944 127 V CA -1.174 61.196 62.300 0.117 0.000 0.903 127 V CB 0.890 32.757 31.823 0.073 0.000 1.128 127 V HN 0.600 nan 8.190 nan 0.000 0.486 128 P HA -0.129 nan 4.420 nan 0.000 0.218 128 P C 1.673 179.122 177.300 0.248 0.000 1.149 128 P CA 2.093 65.309 63.100 0.194 0.000 0.817 128 P CB 0.010 31.792 31.700 0.138 0.000 0.785 129 T N -1.007 113.721 114.554 0.291 0.000 2.653 129 T HA -0.274 4.077 4.350 0.002 0.000 0.268 129 T C 1.579 176.508 174.700 0.382 0.000 1.035 129 T CA 1.280 63.569 62.100 0.315 0.000 1.154 129 T CB -1.539 67.563 68.868 0.390 0.000 0.862 129 T HN -0.031 nan 8.240 nan 0.000 0.441 130 F N 3.246 123.400 119.950 0.341 0.000 2.027 130 F HA -0.232 4.296 4.527 0.002 0.000 0.297 130 F C 2.078 178.019 175.800 0.236 0.000 1.129 130 F CA 1.875 60.077 58.000 0.336 0.000 1.195 130 F CB -0.936 38.226 39.000 0.271 0.000 0.960 130 F HN 0.059 nan 8.300 nan 0.000 0.485 131 N N 0.024 118.848 118.700 0.207 0.000 2.205 131 N HA -0.166 4.575 4.740 0.002 0.000 0.186 131 N C 1.805 177.325 175.510 0.017 0.000 1.015 131 N CA 1.075 54.157 53.050 0.052 0.000 0.862 131 N CB -0.143 38.436 38.487 0.153 0.000 0.986 131 N HN 0.185 nan 8.380 nan 0.000 0.429 132 K N -0.246 120.198 120.400 0.074 0.000 2.025 132 K HA -0.037 4.284 4.320 0.002 0.000 0.207 132 K C 2.067 178.689 176.600 0.036 0.000 1.049 132 K CA 1.723 58.045 56.287 0.058 0.000 0.933 132 K CB -0.596 31.952 32.500 0.080 0.000 0.714 132 K HN 0.466 nan 8.250 nan 0.000 0.438 133 T N -0.226 114.363 114.554 0.057 0.000 2.894 133 T HA -0.069 4.282 4.350 0.002 0.000 0.258 133 T C 2.184 176.912 174.700 0.046 0.000 1.043 133 T CA 0.880 63.029 62.100 0.081 0.000 1.141 133 T CB -0.603 68.367 68.868 0.171 0.000 0.873 133 T HN 0.098 nan 8.240 nan 0.000 0.449 134 I N 2.603 123.127 120.570 -0.075 0.000 2.113 134 I HA -0.236 3.935 4.170 0.002 0.000 0.242 134 I C 2.532 178.660 176.117 0.019 0.000 1.057 134 I CA 2.126 63.380 61.300 -0.078 0.000 1.314 134 I CB -2.161 35.620 38.000 -0.365 0.000 1.022 134 I HN 0.193 nan 8.210 nan 0.000 0.408 135 T N 0.358 114.904 114.554 -0.014 0.000 2.720 135 T HA -0.220 4.131 4.350 0.002 0.000 0.268 135 T C 2.056 176.785 174.700 0.048 0.000 1.037 135 T CA 2.173 64.287 62.100 0.023 0.000 1.144 135 T CB -0.747 68.128 68.868 0.012 0.000 0.864 135 T HN 0.686 nan 8.240 nan 0.000 0.444 136 S N 1.911 117.636 115.700 0.042 0.000 2.382 136 S HA -0.195 4.276 4.470 0.002 0.000 0.228 136 S C 1.667 176.304 174.600 0.062 0.000 1.027 136 S CA 1.403 59.631 58.200 0.046 0.000 0.991 136 S CB -0.577 62.643 63.200 0.032 0.000 0.823 136 S HN 0.348 nan 8.310 nan 0.000 0.469 137 D N 1.980 122.426 120.400 0.077 0.000 2.087 137 D HA -0.065 4.577 4.640 0.002 0.000 0.192 137 D C 2.067 178.351 176.300 -0.026 0.000 0.993 137 D CA 1.515 55.542 54.000 0.045 0.000 0.828 137 D CB -0.677 40.224 40.800 0.168 0.000 0.968 137 D HN 0.411 nan 8.370 nan 0.000 0.448 138 L N 0.501 121.770 121.223 0.077 0.000 2.042 138 L HA -0.181 4.160 4.340 0.002 0.000 0.210 138 L C 2.391 179.331 176.870 0.117 0.000 1.076 138 L CA 0.972 55.906 54.840 0.155 0.000 0.749 138 L CB -0.355 41.846 42.059 0.238 0.000 0.893 138 L HN -0.064 nan 8.230 nan 0.000 0.432 139 K N -0.525 119.929 120.400 0.090 0.000 2.009 139 K HA -0.247 4.075 4.320 0.002 0.000 0.210 139 K C 2.028 178.655 176.600 0.045 0.000 1.049 139 K CA 1.617 57.950 56.287 0.077 0.000 0.929 139 K CB -0.988 31.552 32.500 0.067 0.000 0.714 139 K HN 0.477 nan 8.250 nan 0.000 0.440 140 H N 0.506 119.538 119.070 -0.063 0.000 2.352 140 H HA -0.070 4.487 4.556 0.002 0.000 0.299 140 H C 2.021 177.244 175.328 -0.177 0.000 1.097 140 H CA 1.619 57.603 56.048 -0.106 0.000 1.311 140 H CB 0.106 29.796 29.762 -0.120 0.000 1.377 140 H HN 0.053 nan 8.280 nan 0.000 0.504 141 L N -0.666 120.258 121.223 -0.499 0.000 2.131 141 L HA -0.141 4.200 4.340 0.002 0.000 0.206 141 L C 1.609 178.015 176.870 -0.773 0.000 1.087 141 L CA 0.894 55.255 54.840 -0.799 0.000 0.767 141 L CB -0.178 41.322 42.059 -0.932 0.000 0.917 141 L HN 0.268 nan 8.230 nan 0.000 0.441 142 Y N -1.617 118.638 120.300 -0.074 0.000 2.426 142 Y HA 0.063 4.614 4.550 0.002 0.000 0.249 142 Y C 1.905 177.815 175.900 0.016 0.000 1.103 142 Y CA -0.627 57.481 58.100 0.014 0.000 1.256 142 Y CB -0.041 38.487 38.460 0.113 0.000 1.208 142 Y HN 0.053 nan 8.280 nan 0.000 0.519 143 D N 0.928 121.383 120.400 0.092 0.000 2.149 143 D HA -0.124 4.517 4.640 0.002 0.000 0.198 143 D C 0.706 177.039 176.300 0.055 0.000 0.990 143 D CA 1.484 55.532 54.000 0.080 0.000 0.839 143 D CB -0.033 40.799 40.800 0.053 0.000 0.948 143 D HN 0.274 nan 8.370 nan 0.000 0.460 144 K N 0.713 121.119 120.400 0.010 0.000 3.010 144 K HA 0.211 4.532 4.320 0.002 0.000 0.211 144 K C -0.015 176.558 176.600 -0.044 0.000 1.146 144 K CA -0.437 55.847 56.287 -0.006 0.000 1.070 144 K CB 1.316 33.808 32.500 -0.013 0.000 0.908 144 K HN -0.147 nan 8.250 nan 0.000 0.463 145 R N 0.828 121.304 120.500 -0.040 0.000 2.428 145 R HA 0.193 4.534 4.340 0.002 0.000 0.294 145 R C 1.191 177.355 176.300 -0.228 0.000 1.000 145 R CA 0.004 55.992 56.100 -0.188 0.000 0.960 145 R CB 1.532 31.702 30.300 -0.217 0.000 1.076 145 R HN 0.319 nan 8.270 nan 0.000 0.475 146 T N -2.930 111.420 114.554 -0.340 0.000 2.980 146 T HA 0.151 4.502 4.350 0.002 0.000 0.252 146 T C 0.468 175.002 174.700 -0.278 0.000 0.962 146 T CA 0.102 62.084 62.100 -0.196 0.000 0.932 146 T CB 0.495 69.323 68.868 -0.067 0.000 1.188 146 T HN 0.345 nan 8.240 nan 0.000 0.500 147 T N 2.239 116.495 114.554 -0.497 0.000 2.918 147 T HA 0.744 5.095 4.350 0.002 0.000 0.286 147 T C -1.532 172.576 174.700 -0.986 0.000 1.026 147 T CA -0.388 61.423 62.100 -0.483 0.000 1.031 147 T CB 1.148 69.802 68.868 -0.355 0.000 1.046 147 T HN 0.218 nan 8.240 nan 0.000 0.479 148 F N 0.843 120.456 119.950 -0.561 0.000 2.588 148 F HA 0.733 5.262 4.527 0.002 0.000 0.314 148 F C -0.668 174.779 175.800 -0.588 0.000 1.069 148 F CA -1.430 56.247 58.000 -0.538 0.000 0.931 148 F CB 1.279 40.177 39.000 -0.171 0.000 1.260 148 F HN 0.459 nan 8.300 nan 0.000 0.465 149 F N -0.703 119.451 119.950 0.340 0.000 2.618 149 F HA 0.569 5.097 4.527 0.002 0.000 0.332 149 F C 1.408 177.399 175.800 0.318 0.000 1.061 149 F CA -0.846 57.333 58.000 0.298 0.000 0.974 149 F CB 1.258 40.356 39.000 0.163 0.000 1.310 149 F HN 0.622 nan 8.300 nan 0.000 0.491 150 G N 0.559 109.709 108.800 0.585 0.000 2.513 150 G HA2 -0.324 3.637 3.960 0.002 0.000 0.219 150 G HA3 -0.324 3.637 3.960 0.002 0.000 0.219 150 G C 1.532 176.569 174.900 0.227 0.000 1.160 150 G CA 1.428 46.705 45.100 0.295 0.000 0.767 150 G HN 0.584 nan 8.290 nan 0.000 0.571 151 I N 1.511 122.248 120.570 0.278 0.000 2.248 151 I HA -0.156 4.015 4.170 0.002 0.000 0.248 151 I C 2.030 178.313 176.117 0.277 0.000 1.107 151 I CA 1.470 62.911 61.300 0.236 0.000 1.373 151 I CB -0.322 37.809 38.000 0.219 0.000 1.055 151 I HN 0.172 nan 8.210 nan 0.000 0.418 152 D N -0.254 120.357 120.400 0.352 0.000 2.144 152 D HA -0.181 4.460 4.640 0.002 0.000 0.199 152 D C 2.303 178.733 176.300 0.215 0.000 0.984 152 D CA 1.759 55.987 54.000 0.379 0.000 0.834 152 D CB -0.335 40.760 40.800 0.492 0.000 0.955 152 D HN 0.425 nan 8.370 nan 0.000 0.465 153 C N 0.940 120.326 119.300 0.142 0.000 2.440 153 C HA -0.059 4.402 4.460 0.002 0.000 0.278 153 C C 2.664 177.700 174.990 0.077 0.000 1.295 153 C CA 0.094 59.159 59.018 0.078 0.000 1.738 153 C CB -0.723 27.033 27.740 0.027 0.000 1.987 153 C HN 0.419 nan 8.230 nan 0.000 0.492 154 E N 0.928 121.183 120.200 0.092 0.000 2.051 154 E HA -0.186 4.165 4.350 0.002 0.000 0.192 154 E C 1.954 178.602 176.600 0.080 0.000 0.991 154 E CA 1.198 57.642 56.400 0.073 0.000 0.799 154 E CB -0.144 29.605 29.700 0.082 0.000 0.748 154 E HN 0.608 nan 8.360 nan 0.000 0.449 155 I N 0.246 120.903 120.570 0.145 0.000 2.163 155 I HA -0.291 3.880 4.170 0.002 0.000 0.243 155 I C 2.393 178.581 176.117 0.118 0.000 1.085 155 I CA 0.862 62.269 61.300 0.177 0.000 1.347 155 I CB -0.133 38.090 38.000 0.373 0.000 1.044 155 I HN 0.092 nan 8.210 nan 0.000 0.408 156 V N -0.292 119.680 119.914 0.097 0.000 2.343 156 V HA -0.299 3.822 4.120 0.002 0.000 0.247 156 V C 2.535 178.634 176.094 0.009 0.000 1.051 156 V CA 2.103 64.427 62.300 0.039 0.000 1.036 156 V CB -0.354 31.474 31.823 0.009 0.000 0.654 156 V HN 0.376 nan 8.190 nan 0.000 0.451 157 S N 0.064 115.764 115.700 0.000 0.000 2.370 157 S HA -0.205 4.266 4.470 0.002 0.000 0.226 157 S C 1.892 176.467 174.600 -0.041 0.000 1.033 157 S CA 1.558 59.737 58.200 -0.035 0.000 1.011 157 S CB -0.430 62.747 63.200 -0.039 0.000 0.852 157 S HN 0.626 nan 8.310 nan 0.000 0.457 158 N N 1.515 120.196 118.700 -0.032 0.000 2.069 158 N HA -0.028 4.713 4.740 0.002 0.000 0.191 158 N C 1.734 177.210 175.510 -0.057 0.000 1.031 158 N CA 0.992 54.004 53.050 -0.063 0.000 0.852 158 N CB -0.689 37.753 38.487 -0.075 0.000 1.018 158 N HN 0.336 nan 8.380 nan 0.000 0.423 159 L N 0.923 122.140 121.223 -0.010 0.000 2.012 159 L HA -0.154 4.187 4.340 0.002 0.000 0.210 159 L C 2.303 179.190 176.870 0.028 0.000 1.073 159 L CA 0.900 55.759 54.840 0.032 0.000 0.748 159 L CB -0.556 41.546 42.059 0.072 0.000 0.891 159 L HN 0.159 nan 8.230 nan 0.000 0.431 160 L N -0.101 121.129 121.223 0.011 0.000 2.189 160 L HA -0.262 4.079 4.340 0.002 0.000 0.214 160 L C 2.093 178.971 176.870 0.014 0.000 1.097 160 L CA 1.543 56.397 54.840 0.022 0.000 0.764 160 L CB -0.559 41.497 42.059 -0.005 0.000 0.900 160 L HN 0.427 nan 8.230 nan 0.000 0.436 161 N N -0.537 118.149 118.700 -0.023 0.000 2.422 161 N HA -0.079 4.662 4.740 0.002 0.000 0.181 161 N C 0.977 176.464 175.510 -0.038 0.000 1.080 161 N CA 0.754 53.776 53.050 -0.046 0.000 0.893 161 N CB 0.533 38.965 38.487 -0.091 0.000 0.973 161 N HN 0.207 nan 8.380 nan 0.000 0.456 162 V N -2.801 117.099 119.914 -0.023 0.000 3.276 162 V HA 0.485 4.606 4.120 0.002 0.000 0.319 162 V C -0.158 176.041 176.094 0.175 0.000 1.476 162 V CA -0.382 61.905 62.300 -0.021 0.000 1.097 162 V CB -0.269 31.355 31.823 -0.333 0.000 0.988 162 V HN -0.055 nan 8.190 nan 0.000 0.473 163 L N 1.133 122.449 121.223 0.155 0.000 2.479 163 L HA 0.636 4.977 4.340 0.002 0.000 0.255 163 L C -2.617 174.330 176.870 0.129 0.000 1.026 163 L CA -1.779 53.168 54.840 0.178 0.000 0.842 163 L CB 3.357 45.512 42.059 0.160 0.000 1.444 163 L HN -0.022 nan 8.230 nan 0.000 0.409 164 P HA -0.003 nan 4.420 nan 0.000 0.271 164 P C 0.072 177.438 177.300 0.110 0.000 1.218 164 P CA -0.086 63.082 63.100 0.113 0.000 0.780 164 P CB 0.678 32.432 31.700 0.091 0.000 0.901 165 Y N 2.767 123.088 120.300 0.035 0.000 2.193 165 Y HA -0.282 4.269 4.550 0.002 0.000 0.285 165 Y C 1.868 177.788 175.900 0.034 0.000 1.166 165 Y CA 2.173 60.293 58.100 0.033 0.000 1.181 165 Y CB -0.344 38.137 38.460 0.034 0.000 0.976 165 Y HN 0.380 nan 8.280 nan 0.000 0.520 166 E N 0.004 120.169 120.200 -0.059 0.000 2.152 166 E HA -0.152 4.199 4.350 0.002 0.000 0.192 166 E C 1.988 178.511 176.600 -0.127 0.000 0.983 166 E CA 1.218 57.546 56.400 -0.119 0.000 0.818 166 E CB -0.187 29.520 29.700 0.012 0.000 0.758 166 E HN 0.562 nan 8.360 nan 0.000 0.467 167 E N -0.042 120.119 120.200 -0.065 0.000 2.418 167 E HA -0.095 4.256 4.350 0.002 0.000 0.197 167 E C 1.178 177.739 176.600 -0.064 0.000 1.026 167 E CA 0.440 56.816 56.400 -0.039 0.000 0.862 167 E CB 0.362 30.068 29.700 0.011 0.000 0.799 167 E HN 0.102 nan 8.360 nan 0.000 0.518 168 V N -0.131 119.696 119.914 -0.144 0.000 3.085 168 V HA -0.129 3.992 4.120 0.002 0.000 0.245 168 V C 2.261 178.217 176.094 -0.230 0.000 1.114 168 V CA 1.154 63.364 62.300 -0.149 0.000 1.108 168 V CB 0.362 32.114 31.823 -0.119 0.000 0.798 168 V HN 0.290 nan 8.190 nan 0.000 0.471 169 S N 1.874 117.325 115.700 -0.414 0.000 2.370 169 S HA -0.235 4.236 4.470 0.002 0.000 0.226 169 S C 2.122 176.603 174.600 -0.199 0.000 1.033 169 S CA 1.833 59.790 58.200 -0.405 0.000 1.011 169 S CB -0.837 62.003 63.200 -0.600 0.000 0.852 169 S HN 0.653 nan 8.310 nan 0.000 0.457 170 S N 2.759 118.363 115.700 -0.160 0.000 2.374 170 S HA -0.101 4.370 4.470 0.002 0.000 0.227 170 S C 1.744 176.294 174.600 -0.085 0.000 1.037 170 S CA 1.517 59.659 58.200 -0.097 0.000 1.024 170 S CB -0.845 62.318 63.200 -0.063 0.000 0.861 170 S HN 0.510 nan 8.310 nan 0.000 0.456 171 I N 1.666 122.172 120.570 -0.106 0.000 2.439 171 I HA -0.050 4.121 4.170 0.002 0.000 0.251 171 I C 2.244 178.230 176.117 -0.218 0.000 1.139 171 I CA 0.898 62.096 61.300 -0.171 0.000 1.438 171 I CB -0.459 37.407 38.000 -0.222 0.000 1.085 171 I HN 0.269 nan 8.210 nan 0.000 0.427 172 I N -0.023 120.472 120.570 -0.125 0.000 2.193 172 I HA -0.234 3.937 4.170 0.002 0.000 0.240 172 I C 2.429 178.570 176.117 0.040 0.000 1.084 172 I CA 1.046 62.334 61.300 -0.020 0.000 1.365 172 I CB -0.418 37.638 38.000 0.093 0.000 1.064 172 I HN 0.044 nan 8.210 nan 0.000 0.410 173 K N 0.997 121.410 120.400 0.022 0.000 2.089 173 K HA -0.162 4.160 4.320 0.002 0.000 0.210 173 K C -0.653 175.966 176.600 0.032 0.000 1.048 173 K CA 1.656 57.977 56.287 0.057 0.000 0.926 173 K CB -1.648 30.802 32.500 -0.082 0.000 0.714 173 K HN 0.325 nan 8.250 nan 0.000 0.448 174 P HA -0.084 nan 4.420 nan 0.000 0.230 174 P C 0.570 177.661 177.300 -0.349 0.000 1.158 174 P CA 1.186 64.210 63.100 -0.127 0.000 0.769 174 P CB 0.045 31.719 31.700 -0.045 0.000 0.807 175 M N -2.803 116.476 119.600 -0.536 0.000 2.441 175 M HA 0.121 4.602 4.480 0.002 0.000 0.244 175 M C -0.013 175.955 176.300 -0.553 0.000 1.122 175 M CA 0.519 55.376 55.300 -0.739 0.000 1.041 175 M CB 0.006 32.063 32.600 -0.906 0.000 1.438 175 M HN -0.195 nan 8.290 nan 0.000 0.484 176 Y N 0.703 120.924 120.300 -0.131 0.000 2.524 176 Y HA 0.505 5.056 4.550 0.002 0.000 0.344 176 Y C -2.187 173.663 175.900 -0.084 0.000 1.012 176 Y CA -2.705 55.339 58.100 -0.093 0.000 1.068 176 Y CB 0.679 39.098 38.460 -0.068 0.000 1.249 176 Y HN -0.103 nan 8.280 nan 0.000 0.468 177 P HA 0.256 nan 4.420 nan 0.000 0.279 177 P C -0.752 176.467 177.300 -0.135 0.000 1.252 177 P CA -0.227 62.768 63.100 -0.174 0.000 0.811 177 P CB 1.280 32.615 31.700 -0.609 0.000 1.035 178 I N 1.586 122.103 120.570 -0.088 0.000 2.472 178 I HA 0.048 4.219 4.170 0.002 0.000 0.290 178 I C 1.451 177.632 176.117 0.106 0.000 1.016 178 I CA -0.356 60.940 61.300 -0.006 0.000 1.348 178 I CB 1.357 39.378 38.000 0.035 0.000 1.417 178 I HN 0.243 nan 8.210 nan 0.000 0.521 179 V N -0.195 119.762 119.914 0.071 0.000 3.398 179 V HA 0.439 4.561 4.120 0.002 0.000 0.298 179 V C 0.040 176.105 176.094 -0.048 0.000 1.496 179 V CA -0.007 62.330 62.300 0.061 0.000 1.044 179 V CB 0.439 32.294 31.823 0.054 0.000 0.880 179 V HN 0.661 nan 8.190 nan 0.000 0.443 180 D N 0.910 121.225 120.400 -0.142 0.000 2.756 180 D HA 0.401 5.042 4.640 0.002 0.000 0.226 180 D C -0.993 175.034 176.300 -0.455 0.000 1.186 180 D CA -0.009 53.752 54.000 -0.399 0.000 0.845 180 D CB 2.520 42.823 40.800 -0.828 0.000 1.610 180 D HN 0.194 nan 8.370 nan 0.000 0.465 181 S N 0.636 116.092 115.700 -0.407 0.000 2.562 181 S HA 0.417 4.888 4.470 0.002 0.000 0.275 181 S C -0.646 173.593 174.600 -0.601 0.000 1.281 181 S CA -0.362 57.673 58.200 -0.274 0.000 1.045 181 S CB 0.206 63.359 63.200 -0.078 0.000 0.962 181 S HN 0.310 nan 8.310 nan 0.000 0.503 182 F N 3.390 123.209 119.950 -0.218 0.000 2.831 182 F HA 0.558 5.086 4.527 0.002 0.000 0.355 182 F C 1.014 176.774 175.800 -0.066 0.000 1.341 182 F CA 0.161 58.003 58.000 -0.263 0.000 1.201 182 F CB 0.549 39.175 39.000 -0.623 0.000 1.058 182 F HN 1.041 nan 8.300 nan 0.000 0.514 183 G N 0.558 109.432 108.800 0.124 0.000 2.629 183 G HA2 -0.167 3.794 3.960 0.002 0.000 0.686 183 G HA3 -0.167 3.794 3.960 0.002 0.000 0.686 183 G C 0.625 175.579 174.900 0.091 0.000 1.232 183 G CA -0.917 44.219 45.100 0.059 0.000 0.803 183 G HN 0.060 nan 8.290 nan 0.000 0.638 184 K N 0.148 120.560 120.400 0.020 0.000 2.147 184 K HA -0.080 4.242 4.320 0.002 0.000 0.205 184 K C 1.790 178.418 176.600 0.046 0.000 1.049 184 K CA 1.894 58.199 56.287 0.029 0.000 0.936 184 K CB -0.204 32.292 32.500 -0.007 0.000 0.722 184 K HN 0.555 nan 8.250 nan 0.000 0.446 185 D N 0.632 121.051 120.400 0.031 0.000 2.087 185 D HA -0.193 4.448 4.640 0.002 0.000 0.192 185 D C 1.885 178.260 176.300 0.126 0.000 0.993 185 D CA 1.145 55.175 54.000 0.051 0.000 0.828 185 D CB -0.595 40.218 40.800 0.020 0.000 0.968 185 D HN 0.253 nan 8.370 nan 0.000 0.448 186 Y N 1.796 122.133 120.300 0.060 0.000 2.128 186 Y HA -0.245 4.306 4.550 0.002 0.000 0.284 186 Y C 1.743 177.707 175.900 0.106 0.000 1.154 186 Y CA 1.916 60.086 58.100 0.115 0.000 1.149 186 Y CB -0.137 38.438 38.460 0.192 0.000 0.976 186 Y HN -0.132 nan 8.280 nan 0.000 0.505 187 D N 0.288 120.817 120.400 0.214 0.000 2.133 187 D HA -0.209 4.432 4.640 0.002 0.000 0.195 187 D C 2.094 178.419 176.300 0.042 0.000 0.997 187 D CA 1.612 55.678 54.000 0.110 0.000 0.840 187 D CB -0.607 40.259 40.800 0.110 0.000 0.947 187 D HN 0.429 nan 8.370 nan 0.000 0.452 188 L N 0.582 121.834 121.223 0.048 0.000 2.109 188 L HA -0.071 4.270 4.340 0.002 0.000 0.207 188 L C 2.033 178.963 176.870 0.101 0.000 1.086 188 L CA 1.636 56.518 54.840 0.071 0.000 0.760 188 L CB -0.858 41.212 42.059 0.020 0.000 0.910 188 L HN -0.073 nan 8.230 nan 0.000 0.437 189 T N 1.170 115.732 114.554 0.014 0.000 2.674 189 T HA -0.189 4.163 4.350 0.002 0.000 0.265 189 T C 1.957 176.651 174.700 -0.010 0.000 1.039 189 T CA 2.134 64.234 62.100 -0.000 0.000 1.150 189 T CB -0.585 68.257 68.868 -0.044 0.000 0.864 189 T HN 0.625 nan 8.240 nan 0.000 0.427 190 I N 0.329 120.817 120.570 -0.137 0.000 2.315 190 I HA -0.260 3.911 4.170 0.002 0.000 0.251 190 I C 2.292 178.502 176.117 0.155 0.000 1.125 190 I CA 1.630 62.908 61.300 -0.036 0.000 1.392 190 I CB -0.640 37.231 38.000 -0.215 0.000 1.065 190 I HN 0.249 nan 8.210 nan 0.000 0.424 191 Q N 1.048 120.954 119.800 0.177 0.000 2.096 191 Q HA -0.093 4.248 4.340 0.002 0.000 0.197 191 Q C 2.279 178.347 176.000 0.114 0.000 0.964 191 Q CA 2.080 58.054 55.803 0.286 0.000 0.838 191 Q CB -0.156 28.889 28.738 0.513 0.000 0.906 191 Q HN 0.569 nan 8.270 nan 0.000 0.444 192 T N 0.776 115.420 114.554 0.150 0.000 2.699 192 T HA -0.150 4.201 4.350 0.002 0.000 0.268 192 T C 2.015 176.618 174.700 -0.162 0.000 1.036 192 T CA 1.341 63.407 62.100 -0.058 0.000 1.147 192 T CB -0.311 68.607 68.868 0.084 0.000 0.862 192 T HN 0.047 nan 8.240 nan 0.000 0.446 193 V N 1.508 121.378 119.914 -0.074 0.000 2.332 193 V HA -0.141 3.980 4.120 0.002 0.000 0.248 193 V C 2.483 178.401 176.094 -0.293 0.000 1.055 193 V CA 1.283 63.507 62.300 -0.127 0.000 1.038 193 V CB -0.653 31.168 31.823 -0.004 0.000 0.651 193 V HN 0.343 nan 8.190 nan 0.000 0.450 194 L N 0.018 121.077 121.223 -0.273 0.000 2.046 194 L HA -0.155 4.186 4.340 0.002 0.000 0.208 194 L C 2.391 179.012 176.870 -0.414 0.000 1.077 194 L CA 1.845 56.464 54.840 -0.367 0.000 0.747 194 L CB -1.507 40.474 42.059 -0.130 0.000 0.896 194 L HN 0.347 nan 8.230 nan 0.000 0.432 195 K N 0.024 120.175 120.400 -0.416 0.000 2.057 195 K HA -0.160 4.161 4.320 0.002 0.000 0.207 195 K C 1.752 178.117 176.600 -0.390 0.000 1.049 195 K CA 1.260 57.256 56.287 -0.486 0.000 0.931 195 K CB 0.043 32.104 32.500 -0.732 0.000 0.714 195 K HN 0.362 nan 8.250 nan 0.000 0.440 196 N N 0.946 119.433 118.700 -0.355 0.000 2.142 196 N HA -0.110 4.631 4.740 0.002 0.000 0.186 196 N C 1.786 177.128 175.510 -0.281 0.000 1.023 196 N CA 1.289 54.176 53.050 -0.271 0.000 0.852 196 N CB -0.452 37.909 38.487 -0.211 0.000 0.998 196 N HN 0.247 nan 8.380 nan 0.000 0.424 197 A N 1.410 123.978 122.820 -0.420 0.000 1.877 197 A HA -0.102 4.219 4.320 0.002 0.000 0.216 197 A C 2.210 179.517 177.584 -0.461 0.000 1.186 197 A CA 1.036 52.723 52.037 -0.583 0.000 0.620 197 A CB -0.809 17.327 19.000 -1.439 0.000 0.822 197 A HN 0.209 nan 8.150 nan 0.000 0.443 198 L N 0.158 121.130 121.223 -0.418 0.000 2.012 198 L HA -0.149 4.192 4.340 0.002 0.000 0.210 198 L C 2.506 179.296 176.870 -0.134 0.000 1.073 198 L CA 2.898 57.652 54.840 -0.143 0.000 0.748 198 L CB -1.311 40.645 42.059 -0.171 0.000 0.891 198 L HN 0.439 nan 8.230 nan 0.000 0.431 199 T N -0.068 114.384 114.554 -0.169 0.000 2.684 199 T HA -0.210 4.141 4.350 0.002 0.000 0.267 199 T C 2.006 176.641 174.700 -0.110 0.000 1.036 199 T CA 2.144 64.173 62.100 -0.119 0.000 1.148 199 T CB -0.438 68.356 68.868 -0.123 0.000 0.863 199 T HN 0.342 nan 8.240 nan 0.000 0.436 200 I N 1.225 121.712 120.570 -0.137 0.000 2.179 200 I HA -0.193 3.979 4.170 0.002 0.000 0.242 200 I C 2.770 178.779 176.117 -0.179 0.000 1.088 200 I CA 1.046 62.263 61.300 -0.137 0.000 1.357 200 I CB -0.452 37.473 38.000 -0.126 0.000 1.051 200 I HN 0.183 nan 8.210 nan 0.000 0.409 201 S N 0.887 116.457 115.700 -0.216 0.000 2.359 201 S HA -0.156 4.315 4.470 0.002 0.000 0.224 201 S C 2.034 176.577 174.600 -0.094 0.000 1.035 201 S CA 1.213 59.295 58.200 -0.198 0.000 1.018 201 S CB -0.278 62.874 63.200 -0.080 0.000 0.876 201 S HN 0.259 nan 8.310 nan 0.000 0.448 202 I N 1.776 122.311 120.570 -0.058 0.000 2.127 202 I HA -0.155 4.016 4.170 0.002 0.000 0.241 202 I C 2.255 178.348 176.117 -0.040 0.000 1.075 202 I CA 1.494 62.775 61.300 -0.032 0.000 1.334 202 I CB -1.162 36.810 38.000 -0.047 0.000 1.040 202 I HN 0.323 nan 8.210 nan 0.000 0.405 203 M N -0.080 119.489 119.600 -0.051 0.000 2.279 203 M HA -0.159 4.322 4.480 0.002 0.000 0.264 203 M C 1.588 177.866 176.300 -0.036 0.000 1.062 203 M CA 1.294 56.571 55.300 -0.039 0.000 1.099 203 M CB -1.456 31.120 32.600 -0.040 0.000 1.394 203 M HN 0.383 nan 8.290 nan 0.000 0.426 204 N N -0.061 118.606 118.700 -0.054 0.000 2.398 204 N HA 0.056 4.797 4.740 0.002 0.000 0.188 204 N C 0.062 175.551 175.510 -0.036 0.000 1.122 204 N CA -0.182 52.840 53.050 -0.046 0.000 0.866 204 N CB 0.313 38.756 38.487 -0.073 0.000 0.970 204 N HN 0.283 nan 8.380 nan 0.000 0.462 205 R N 0.710 121.191 120.500 -0.033 0.000 3.863 205 R HA -0.145 4.197 4.340 0.002 0.000 0.313 205 R C -0.521 175.765 176.300 -0.023 0.000 1.202 205 R CA 0.173 56.258 56.100 -0.025 0.000 0.852 205 R CB -1.805 28.481 30.300 -0.024 0.000 1.292 205 R HN 0.249 nan 8.270 nan 0.000 0.519 206 N N 1.534 120.213 118.700 -0.035 0.000 2.605 206 N HA 0.039 4.780 4.740 0.002 0.000 0.258 206 N C 1.065 176.578 175.510 0.005 0.000 1.156 206 N CA 0.103 53.134 53.050 -0.032 0.000 1.008 206 N CB 0.293 38.734 38.487 -0.077 0.000 1.354 206 N HN 0.337 nan 8.380 nan 0.000 0.509 207 L N 1.786 123.033 121.223 0.041 0.000 2.395 207 L HA -0.043 4.298 4.340 0.002 0.000 0.218 207 L C 1.996 178.964 176.870 0.164 0.000 1.130 207 L CA 0.603 55.533 54.840 0.152 0.000 0.826 207 L CB -0.064 42.048 42.059 0.089 0.000 0.941 207 L HN 0.298 nan 8.230 nan 0.000 0.451 208 K N 0.150 120.585 120.400 0.058 0.000 2.007 208 K HA -0.114 4.208 4.320 0.002 0.000 0.206 208 K C 2.182 178.766 176.600 -0.028 0.000 1.047 208 K CA 0.969 57.271 56.287 0.025 0.000 0.937 208 K CB 0.082 32.576 32.500 -0.010 0.000 0.718 208 K HN 0.070 nan 8.250 nan 0.000 0.438 209 E N 0.289 120.446 120.200 -0.071 0.000 2.077 209 E HA -0.148 4.203 4.350 0.002 0.000 0.193 209 E C 1.996 178.507 176.600 -0.149 0.000 0.989 209 E CA 1.220 57.515 56.400 -0.175 0.000 0.800 209 E CB -0.402 29.217 29.700 -0.135 0.000 0.746 209 E HN 0.322 nan 8.360 nan 0.000 0.452 210 A N 1.576 124.376 122.820 -0.033 0.000 1.873 210 A HA -0.330 3.991 4.320 0.002 0.000 0.218 210 A C 2.272 179.758 177.584 -0.163 0.000 1.193 210 A CA 2.487 54.513 52.037 -0.019 0.000 0.629 210 A CB -0.873 18.156 19.000 0.049 0.000 0.826 210 A HN 0.346 nan 8.150 nan 0.000 0.447 211 Q N -1.843 117.837 119.800 -0.200 0.000 2.152 211 Q HA -0.267 4.075 4.340 0.002 0.000 0.206 211 Q C 1.891 177.797 176.000 -0.156 0.000 0.985 211 Q CA 2.398 58.026 55.803 -0.292 0.000 0.863 211 Q CB -0.561 28.126 28.738 -0.085 0.000 0.904 211 Q HN 0.747 nan 8.270 nan 0.000 0.422 212 Y N -0.077 120.064 120.300 -0.265 0.000 2.114 212 Y HA -0.278 4.274 4.550 0.002 0.000 0.284 212 Y C 1.476 177.221 175.900 -0.258 0.000 1.143 212 Y CA 1.938 59.858 58.100 -0.301 0.000 1.135 212 Y CB -0.558 37.614 38.460 -0.480 0.000 0.980 212 Y HN 0.199 nan 8.280 nan 0.000 0.499 213 Y N 0.187 120.394 120.300 -0.155 0.000 2.181 213 Y HA -0.232 4.319 4.550 0.002 0.000 0.288 213 Y C 2.515 178.272 175.900 -0.238 0.000 1.146 213 Y CA 1.457 59.391 58.100 -0.277 0.000 1.164 213 Y CB -1.018 37.353 38.460 -0.148 0.000 0.982 213 Y HN 0.168 nan 8.280 nan 0.000 0.515 214 I N 0.003 120.525 120.570 -0.079 0.000 2.208 214 I HA -0.358 3.814 4.170 0.002 0.000 0.245 214 I C 1.944 178.044 176.117 -0.029 0.000 1.097 214 I CA 1.416 62.664 61.300 -0.086 0.000 1.363 214 I CB -0.368 37.502 38.000 -0.218 0.000 1.051 214 I HN 0.259 nan 8.210 nan 0.000 0.413 215 N N 0.290 118.929 118.700 -0.102 0.000 2.142 215 N HA -0.156 4.586 4.740 0.002 0.000 0.186 215 N C 1.886 177.368 175.510 -0.046 0.000 1.023 215 N CA 0.989 54.000 53.050 -0.065 0.000 0.852 215 N CB -0.328 38.106 38.487 -0.088 0.000 0.998 215 N HN 0.333 nan 8.380 nan 0.000 0.424 216 Q N 0.180 119.866 119.800 -0.189 0.000 2.135 216 Q HA -0.085 4.256 4.340 0.002 0.000 0.204 216 Q C 1.891 177.914 176.000 0.038 0.000 0.981 216 Q CA 0.850 56.547 55.803 -0.176 0.000 0.856 216 Q CB -0.592 27.892 28.738 -0.423 0.000 0.902 216 Q HN 0.382 nan 8.270 nan 0.000 0.425 217 F N 1.960 121.861 119.950 -0.082 0.000 2.113 217 F HA -0.135 4.393 4.527 0.002 0.000 0.297 217 F C 2.041 177.855 175.800 0.024 0.000 1.103 217 F CA 1.210 59.198 58.000 -0.019 0.000 1.248 217 F CB 0.102 39.077 39.000 -0.042 0.000 0.999 217 F HN -0.002 nan 8.300 nan 0.000 0.475 218 E N -0.597 119.670 120.200 0.112 0.000 2.160 218 E HA -0.294 4.057 4.350 0.002 0.000 0.195 218 E C 2.003 178.580 176.600 -0.038 0.000 0.991 218 E CA 1.617 58.025 56.400 0.013 0.000 0.810 218 E CB -0.842 28.890 29.700 0.054 0.000 0.742 218 E HN 0.680 nan 8.360 nan 0.000 0.466 219 H N 0.353 119.372 119.070 -0.085 0.000 2.389 219 H HA 0.039 4.596 4.556 0.002 0.000 0.299 219 H C 2.166 177.435 175.328 -0.097 0.000 1.081 219 H CA 1.081 57.086 56.048 -0.071 0.000 1.345 219 H CB -0.042 29.693 29.762 -0.045 0.000 1.393 219 H HN 0.032 nan 8.280 nan 0.000 0.520 220 L N 0.561 121.809 121.223 0.042 0.000 2.079 220 L HA -0.199 4.142 4.340 0.002 0.000 0.210 220 L C 2.260 179.033 176.870 -0.161 0.000 1.081 220 L CA 1.527 56.337 54.840 -0.048 0.000 0.752 220 L CB -0.432 41.522 42.059 -0.175 0.000 0.896 220 L HN 0.366 nan 8.230 nan 0.000 0.433 221 K N -0.295 119.964 120.400 -0.235 0.000 2.280 221 K HA -0.151 4.170 4.320 0.002 0.000 0.202 221 K C 1.970 178.480 176.600 -0.151 0.000 1.047 221 K CA 1.780 57.946 56.287 -0.202 0.000 0.942 221 K CB -0.309 32.075 32.500 -0.194 0.000 0.739 221 K HN 0.489 nan 8.250 nan 0.000 0.457 222 T N -1.118 113.328 114.554 -0.179 0.000 3.088 222 T HA 0.109 4.460 4.350 0.002 0.000 0.259 222 T C 0.861 175.468 174.700 -0.155 0.000 1.122 222 T CA -0.120 61.873 62.100 -0.179 0.000 1.095 222 T CB -0.201 68.514 68.868 -0.256 0.000 0.930 222 T HN -0.030 nan 8.240 nan 0.000 0.508 223 I N 2.183 122.672 120.570 -0.135 0.000 2.588 223 I HA 0.149 4.320 4.170 0.002 0.000 0.283 223 I C 0.730 176.799 176.117 -0.081 0.000 1.119 223 I CA -0.490 60.754 61.300 -0.094 0.000 1.419 223 I CB 0.744 38.710 38.000 -0.057 0.000 1.394 223 I HN 0.110 nan 8.210 nan 0.000 0.562 224 K N 5.845 126.199 120.400 -0.077 0.000 2.416 224 K HA 0.010 4.331 4.320 0.002 0.000 0.283 224 K C 0.232 176.795 176.600 -0.062 0.000 1.037 224 K CA 0.168 56.416 56.287 -0.065 0.000 0.995 224 K CB 0.166 32.629 32.500 -0.061 0.000 0.938 224 K HN 0.676 nan 8.250 nan 0.000 0.475 225 N N 1.282 119.954 118.700 -0.046 0.000 2.753 225 N HA -0.267 4.474 4.740 0.002 0.000 0.251 225 N C -0.188 175.303 175.510 -0.032 0.000 1.097 225 N CA 0.742 53.771 53.050 -0.034 0.000 0.786 225 N CB -1.414 37.056 38.487 -0.029 0.000 1.137 225 N HN 0.491 nan 8.380 nan 0.000 0.566 226 I N 0.018 120.563 120.570 -0.042 0.000 3.060 226 I HA 0.189 4.360 4.170 0.002 0.000 0.285 226 I C 0.482 176.584 176.117 -0.025 0.000 1.190 226 I CA 0.436 61.718 61.300 -0.030 0.000 1.363 226 I CB 1.030 39.001 38.000 -0.048 0.000 1.396 226 I HN 0.107 nan 8.210 nan 0.000 0.607 227 S N 6.697 122.391 115.700 -0.011 0.000 2.395 227 S HA 0.469 4.940 4.470 0.002 0.000 0.207 227 S C -0.719 173.876 174.600 -0.009 0.000 1.454 227 S CA -0.777 57.416 58.200 -0.010 0.000 1.211 227 S CB -0.296 62.906 63.200 0.003 0.000 1.093 227 S HN 0.348 nan 8.310 nan 0.000 0.472 228 I N 4.122 124.677 120.570 -0.025 0.000 2.496 228 I HA 0.190 4.361 4.170 0.002 0.000 0.285 228 I C 0.906 177.041 176.117 0.030 0.000 1.080 228 I CA -0.325 60.975 61.300 0.001 0.000 1.404 228 I CB 0.198 38.174 38.000 -0.041 0.000 1.403 228 I HN 0.579 nan 8.210 nan 0.000 0.539 229 N N 4.859 123.603 118.700 0.074 0.000 2.431 229 N HA 0.044 4.785 4.740 0.002 0.000 0.265 229 N C 1.166 176.723 175.510 0.079 0.000 1.184 229 N CA 0.351 53.392 53.050 -0.015 0.000 0.943 229 N CB 1.338 39.659 38.487 -0.277 0.000 1.080 229 N HN 0.778 nan 8.380 nan 0.000 0.477 230 G N 3.198 111.973 108.800 -0.041 0.000 2.422 230 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 230 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 230 G C 0.875 175.778 174.900 0.004 0.000 1.140 230 G CA 0.669 45.734 45.100 -0.057 0.000 0.775 230 G HN 0.649 nan 8.290 nan 0.000 0.545 231 Y N -0.297 120.063 120.300 0.101 0.000 2.200 231 Y HA -0.024 4.528 4.550 0.002 0.000 0.290 231 Y C 2.596 178.728 175.900 0.387 0.000 1.137 231 Y CA 0.895 59.138 58.100 0.239 0.000 1.163 231 Y CB -0.693 37.897 38.460 0.216 0.000 0.988 231 Y HN 0.287 nan 8.280 nan 0.000 0.518 232 Y N -0.296 120.165 120.300 0.268 0.000 2.128 232 Y HA -0.319 4.232 4.550 0.002 0.000 0.284 232 Y C 2.435 178.377 175.900 0.070 0.000 1.154 232 Y CA 0.665 58.842 58.100 0.130 0.000 1.149 232 Y CB -0.222 38.326 38.460 0.147 0.000 0.976 232 Y HN 0.131 nan 8.280 nan 0.000 0.505 233 D N 0.696 121.317 120.400 0.369 0.000 2.123 233 D HA -0.184 4.457 4.640 0.002 0.000 0.196 233 D C 2.139 178.546 176.300 0.180 0.000 0.992 233 D CA 1.091 55.285 54.000 0.324 0.000 0.833 233 D CB -0.308 40.672 40.800 0.301 0.000 0.954 233 D HN 0.257 nan 8.370 nan 0.000 0.455 234 L N 0.212 121.550 121.223 0.192 0.000 2.017 234 L HA -0.147 4.195 4.340 0.002 0.000 0.208 234 L C 2.582 179.624 176.870 0.287 0.000 1.073 234 L CA 1.507 56.450 54.840 0.172 0.000 0.745 234 L CB -0.306 41.785 42.059 0.052 0.000 0.894 234 L HN 0.142 nan 8.230 nan 0.000 0.432 235 E N 0.177 120.596 120.200 0.365 0.000 2.072 235 E HA -0.192 4.159 4.350 0.002 0.000 0.190 235 E C 2.326 179.022 176.600 0.161 0.000 0.982 235 E CA 0.804 57.375 56.400 0.284 0.000 0.803 235 E CB 0.054 29.831 29.700 0.129 0.000 0.755 235 E HN 0.456 nan 8.360 nan 0.000 0.453 236 I N 1.454 121.994 120.570 -0.050 0.000 2.286 236 I HA -0.277 3.894 4.170 0.002 0.000 0.248 236 I C 2.363 178.433 176.117 -0.079 0.000 1.115 236 I CA 0.717 61.890 61.300 -0.211 0.000 1.392 236 I CB -0.308 37.299 38.000 -0.655 0.000 1.065 236 I HN 0.193 nan 8.210 nan 0.000 0.418 237 N N 0.303 119.017 118.700 0.023 0.000 2.188 237 N HA -0.239 4.502 4.740 0.002 0.000 0.184 237 N C 1.938 177.494 175.510 0.077 0.000 1.018 237 N CA 1.373 54.457 53.050 0.058 0.000 0.858 237 N CB -0.146 38.392 38.487 0.086 0.000 0.989 237 N HN 0.446 nan 8.380 nan 0.000 0.426 238 Y N 1.641 121.953 120.300 0.020 0.000 2.224 238 Y HA -0.110 4.441 4.550 0.002 0.000 0.289 238 Y C 2.135 178.022 175.900 -0.021 0.000 1.146 238 Y CA 1.296 59.403 58.100 0.011 0.000 1.182 238 Y CB -0.459 38.032 38.460 0.051 0.000 0.983 238 Y HN -0.035 nan 8.280 nan 0.000 0.524 239 L N 0.365 121.388 121.223 -0.333 0.000 2.093 239 L HA -0.167 4.175 4.340 0.002 0.000 0.208 239 L C 2.622 179.363 176.870 -0.215 0.000 1.085 239 L CA 1.613 56.211 54.840 -0.403 0.000 0.755 239 L CB -0.544 41.406 42.059 -0.183 0.000 0.904 239 L HN 0.131 nan 8.230 nan 0.000 0.435 240 K N -0.392 119.934 120.400 -0.123 0.000 2.147 240 K HA -0.242 4.079 4.320 0.002 0.000 0.205 240 K C 2.254 178.876 176.600 0.036 0.000 1.049 240 K CA 1.229 57.492 56.287 -0.039 0.000 0.936 240 K CB 0.104 32.587 32.500 -0.028 0.000 0.722 240 K HN 0.077 nan 8.250 nan 0.000 0.446 241 Q N 0.540 120.309 119.800 -0.052 0.000 2.046 241 Q HA -0.049 4.292 4.340 0.002 0.000 0.200 241 Q C 1.794 177.760 176.000 -0.057 0.000 0.975 241 Q CA 1.234 57.012 55.803 -0.042 0.000 0.836 241 Q CB -0.008 28.686 28.738 -0.073 0.000 0.896 241 Q HN 0.243 nan 8.270 nan 0.000 0.428 242 I N -0.118 120.328 120.570 -0.206 0.000 2.394 242 I HA -0.252 3.919 4.170 0.002 0.000 0.251 242 I C 2.053 178.191 176.117 0.035 0.000 1.136 242 I CA 1.108 62.324 61.300 -0.141 0.000 1.425 242 I CB -1.227 36.585 38.000 -0.314 0.000 1.079 242 I HN 0.286 nan 8.210 nan 0.000 0.425 243 Y N 2.299 122.542 120.300 -0.096 0.000 2.145 243 Y HA -0.277 4.274 4.550 0.002 0.000 0.286 243 Y C 2.677 178.564 175.900 -0.021 0.000 1.145 243 Y CA 1.851 59.917 58.100 -0.057 0.000 1.148 243 Y CB -0.345 38.076 38.460 -0.064 0.000 0.981 243 Y HN 0.194 nan 8.280 nan 0.000 0.507 244 Q N -1.038 118.798 119.800 0.059 0.000 2.170 244 Q HA -0.171 4.170 4.340 0.002 0.000 0.203 244 Q C 2.015 177.999 176.000 -0.028 0.000 0.976 244 Q CA 1.669 57.454 55.803 -0.030 0.000 0.858 244 Q CB -0.365 28.428 28.738 0.092 0.000 0.907 244 Q HN 0.598 nan 8.270 nan 0.000 0.433 245 F N 0.636 120.531 119.950 -0.092 0.000 2.206 245 F HA -0.075 4.453 4.527 0.002 0.000 0.298 245 F C 1.579 177.309 175.800 -0.116 0.000 1.090 245 F CA 0.963 58.919 58.000 -0.074 0.000 1.323 245 F CB 0.060 39.043 39.000 -0.029 0.000 1.028 245 F HN -0.047 nan 8.300 nan 0.000 0.492 246 L N -0.188 120.919 121.223 -0.193 0.000 2.093 246 L HA -0.178 4.163 4.340 0.002 0.000 0.208 246 L C 2.558 179.219 176.870 -0.348 0.000 1.085 246 L CA 1.744 56.415 54.840 -0.282 0.000 0.755 246 L CB -1.230 40.737 42.059 -0.154 0.000 0.904 246 L HN 0.288 nan 8.230 nan 0.000 0.435 247 T N -4.004 110.311 114.554 -0.398 0.000 2.857 247 T HA -0.100 4.251 4.350 0.002 0.000 0.266 247 T C 0.850 175.383 174.700 -0.278 0.000 1.048 247 T CA 1.084 62.962 62.100 -0.370 0.000 1.139 247 T CB -0.091 68.481 68.868 -0.494 0.000 0.874 247 T HN 0.230 nan 8.240 nan 0.000 0.455 248 D N 0.425 120.656 120.400 -0.281 0.000 2.673 248 D HA 0.213 4.855 4.640 0.002 0.000 0.278 248 D C -0.408 175.738 176.300 -0.257 0.000 1.393 248 D CA -0.416 53.460 54.000 -0.208 0.000 0.805 248 D CB 0.004 40.733 40.800 -0.118 0.000 1.110 248 D HN 0.351 nan 8.370 nan 0.000 0.476 249 K N 2.003 122.105 120.400 -0.496 0.000 4.792 249 K HA -0.233 4.088 4.320 0.002 0.000 0.263 249 K C -0.152 176.290 176.600 -0.264 0.000 0.667 249 K CA 0.423 56.193 56.287 -0.862 0.000 0.650 249 K CB -1.132 31.021 32.500 -0.579 0.000 2.199 249 K HN 0.423 nan 8.250 nan 0.000 0.371 250 N N 0.600 119.336 118.700 0.059 0.000 2.314 250 N HA 0.184 4.925 4.740 0.002 0.000 0.294 250 N C 0.343 176.113 175.510 0.433 0.000 1.029 250 N CA -0.890 52.309 53.050 0.248 0.000 0.845 250 N CB 1.094 39.648 38.487 0.113 0.000 1.321 250 N HN -0.029 nan 8.380 nan 0.000 0.481 251 I N 1.059 121.802 120.570 0.289 0.000 2.500 251 I HA -0.102 4.069 4.170 0.002 0.000 0.252 251 I C 0.568 176.791 176.117 0.177 0.000 1.142 251 I CA 0.984 62.425 61.300 0.236 0.000 1.451 251 I CB -0.546 37.553 38.000 0.164 0.000 1.093 251 I HN 0.680 nan 8.210 nan 0.000 0.430 252 D N 0.196 120.683 120.400 0.146 0.000 2.117 252 D HA -0.127 4.514 4.640 0.002 0.000 0.197 252 D C 2.352 178.715 176.300 0.104 0.000 0.987 252 D CA 1.094 55.160 54.000 0.109 0.000 0.829 252 D CB 0.035 40.887 40.800 0.087 0.000 0.961 252 D HN 0.169 nan 8.370 nan 0.000 0.460 253 S N -0.204 115.576 115.700 0.133 0.000 2.370 253 S HA -0.197 4.274 4.470 0.002 0.000 0.226 253 S C 1.827 176.444 174.600 0.028 0.000 1.033 253 S CA 0.724 58.987 58.200 0.106 0.000 1.011 253 S CB -0.376 62.929 63.200 0.176 0.000 0.852 253 S HN 0.337 nan 8.310 nan 0.000 0.457 254 Y N 1.905 122.112 120.300 -0.156 0.000 2.097 254 Y HA -0.170 4.382 4.550 0.002 0.000 0.282 254 Y C 1.969 177.778 175.900 -0.152 0.000 1.152 254 Y CA 1.288 59.161 58.100 -0.379 0.000 1.136 254 Y CB -0.414 37.606 38.460 -0.732 0.000 0.975 254 Y HN 0.107 nan 8.280 nan 0.000 0.498 255 L N 0.752 122.046 121.223 0.119 0.000 2.013 255 L HA -0.287 4.055 4.340 0.002 0.000 0.212 255 L C 2.067 178.956 176.870 0.032 0.000 1.073 255 L CA 1.656 56.554 54.840 0.097 0.000 0.753 255 L CB -1.745 40.376 42.059 0.103 0.000 0.890 255 L HN 0.341 nan 8.230 nan 0.000 0.432 256 N N -0.044 118.671 118.700 0.024 0.000 2.069 256 N HA -0.156 4.585 4.740 0.002 0.000 0.191 256 N C 1.873 177.399 175.510 0.027 0.000 1.031 256 N CA 1.622 54.689 53.050 0.028 0.000 0.852 256 N CB -0.336 38.169 38.487 0.031 0.000 1.018 256 N HN 0.355 nan 8.380 nan 0.000 0.423 257 A N 0.809 123.611 122.820 -0.030 0.000 1.892 257 A HA -0.137 4.185 4.320 0.002 0.000 0.218 257 A C 2.531 180.166 177.584 0.084 0.000 1.188 257 A CA 1.770 53.825 52.037 0.030 0.000 0.631 257 A CB -0.928 17.945 19.000 -0.212 0.000 0.822 257 A HN 0.127 nan 8.150 nan 0.000 0.447 258 V N 0.842 120.721 119.914 -0.058 0.000 2.343 258 V HA -0.256 3.865 4.120 0.002 0.000 0.247 258 V C 2.473 178.605 176.094 0.063 0.000 1.051 258 V CA 2.267 64.565 62.300 -0.004 0.000 1.036 258 V CB -1.130 30.699 31.823 0.010 0.000 0.654 258 V HN 0.727 nan 8.190 nan 0.000 0.451 259 N N 0.540 119.274 118.700 0.057 0.000 2.120 259 N HA -0.140 4.601 4.740 0.002 0.000 0.188 259 N C 1.603 177.147 175.510 0.058 0.000 1.024 259 N CA 1.735 54.820 53.050 0.057 0.000 0.852 259 N CB -0.293 38.220 38.487 0.044 0.000 1.003 259 N HN 0.508 nan 8.380 nan 0.000 0.424 260 I N 0.040 120.660 120.570 0.083 0.000 2.252 260 I HA -0.217 3.954 4.170 0.002 0.000 0.245 260 I C 1.990 178.195 176.117 0.148 0.000 1.102 260 I CA 0.719 62.074 61.300 0.091 0.000 1.385 260 I CB -0.230 37.873 38.000 0.173 0.000 1.064 260 I HN 0.137 nan 8.210 nan 0.000 0.414 261 I N 0.845 121.500 120.570 0.143 0.000 2.208 261 I HA -0.366 3.805 4.170 0.002 0.000 0.245 261 I C 2.471 178.728 176.117 0.233 0.000 1.097 261 I CA 1.643 63.041 61.300 0.163 0.000 1.363 261 I CB -0.594 37.429 38.000 0.039 0.000 1.051 261 I HN 0.391 nan 8.210 nan 0.000 0.413 262 N N 1.194 119.975 118.700 0.135 0.000 2.244 262 N HA -0.166 4.576 4.740 0.002 0.000 0.183 262 N C 2.065 177.558 175.510 -0.028 0.000 1.016 262 N CA 1.034 54.118 53.050 0.057 0.000 0.866 262 N CB 0.091 38.627 38.487 0.082 0.000 0.980 262 N HN 0.322 nan 8.380 nan 0.000 0.430 263 I N 0.231 120.787 120.570 -0.022 0.000 2.315 263 I HA -0.225 3.946 4.170 0.002 0.000 0.248 263 I C 1.494 177.525 176.117 -0.144 0.000 1.117 263 I CA 0.764 62.002 61.300 -0.104 0.000 1.404 263 I CB -0.121 37.794 38.000 -0.141 0.000 1.071 263 I HN 0.042 nan 8.210 nan 0.000 0.419 264 F N 1.197 121.113 119.950 -0.057 0.000 2.095 264 F HA -0.314 4.214 4.527 0.002 0.000 0.298 264 F C 2.577 178.278 175.800 -0.164 0.000 1.104 264 F CA 1.857 59.820 58.000 -0.062 0.000 1.232 264 F CB -0.687 38.290 39.000 -0.039 0.000 0.987 264 F HN 0.004 nan 8.300 nan 0.000 0.475 265 K N 1.189 121.464 120.400 -0.210 0.000 2.009 265 K HA -0.216 4.105 4.320 0.002 0.000 0.210 265 K C 2.116 178.602 176.600 -0.190 0.000 1.049 265 K CA 2.047 58.050 56.287 -0.472 0.000 0.929 265 K CB -0.788 31.108 32.500 -1.006 0.000 0.714 265 K HN 0.295 nan 8.250 nan 0.000 0.440 266 I N 1.940 122.430 120.570 -0.134 0.000 2.315 266 I HA -0.256 3.915 4.170 0.002 0.000 0.251 266 I C 2.146 178.238 176.117 -0.040 0.000 1.125 266 I CA 1.337 62.597 61.300 -0.067 0.000 1.392 266 I CB -0.193 37.776 38.000 -0.052 0.000 1.065 266 I HN 0.346 nan 8.210 nan 0.000 0.424 267 I N -2.328 118.223 120.570 -0.031 0.000 3.861 267 I HA 0.433 4.604 4.170 0.002 0.000 0.329 267 I C 1.192 177.329 176.117 0.034 0.000 1.321 267 I CA 0.404 61.707 61.300 0.005 0.000 1.126 267 I CB -0.033 37.974 38.000 0.011 0.000 1.018 267 I HN 0.207 nan 8.210 nan 0.000 0.407 268 G N 1.960 110.769 108.800 0.014 0.000 2.132 268 G HA2 -0.234 3.727 3.960 0.002 0.000 0.234 268 G HA3 -0.234 3.727 3.960 0.002 0.000 0.234 268 G C 0.141 175.058 174.900 0.028 0.000 0.989 268 G CA -0.241 44.869 45.100 0.017 0.000 0.676 268 G HN 0.455 nan 8.290 nan 0.000 0.522 269 K N 0.436 120.873 120.400 0.061 0.000 2.363 269 K HA 0.321 4.642 4.320 0.002 0.000 0.240 269 K C 0.998 177.615 176.600 0.028 0.000 1.169 269 K CA -0.324 55.990 56.287 0.045 0.000 1.131 269 K CB 0.893 33.480 32.500 0.145 0.000 1.771 269 K HN 0.306 nan 8.250 nan 0.000 0.380 270 E N 1.428 121.643 120.200 0.025 0.000 2.106 270 E HA -0.189 4.162 4.350 0.002 0.000 0.192 270 E C 1.388 177.957 176.600 -0.052 0.000 0.984 270 E CA 1.493 57.943 56.400 0.083 0.000 0.806 270 E CB 0.181 29.973 29.700 0.153 0.000 0.750 270 E HN 0.509 nan 8.360 nan 0.000 0.458 271 D N 0.850 121.187 120.400 -0.104 0.000 2.230 271 D HA -0.272 4.370 4.640 0.002 0.000 0.189 271 D C 1.870 178.006 176.300 -0.273 0.000 1.006 271 D CA 1.759 55.646 54.000 -0.188 0.000 0.853 271 D CB -0.838 39.862 40.800 -0.167 0.000 0.959 271 D HN 0.323 nan 8.370 nan 0.000 0.449 272 I N -0.014 120.378 120.570 -0.296 0.000 2.286 272 I HA -0.206 3.965 4.170 0.002 0.000 0.245 272 I C 2.851 178.699 176.117 -0.448 0.000 1.104 272 I CA 1.076 62.089 61.300 -0.478 0.000 1.397 272 I CB -0.742 36.768 38.000 -0.817 0.000 1.072 272 I HN 0.168 nan 8.210 nan 0.000 0.417 273 H N 2.038 120.880 119.070 -0.380 0.000 2.321 273 H HA -0.278 4.279 4.556 0.002 0.000 0.295 273 H C 2.544 177.671 175.328 -0.335 0.000 1.102 273 H CA 2.273 58.160 56.048 -0.268 0.000 1.266 273 H CB 0.083 29.776 29.762 -0.116 0.000 1.363 273 H HN 0.201 nan 8.280 nan 0.000 0.492 274 R N 0.593 120.727 120.500 -0.609 0.000 2.073 274 R HA -0.120 4.221 4.340 0.002 0.000 0.234 274 R C 2.683 178.678 176.300 -0.508 0.000 1.134 274 R CA 2.013 57.536 56.100 -0.962 0.000 0.952 274 R CB -0.160 29.349 30.300 -1.318 0.000 0.850 274 R HN 0.382 nan 8.270 nan 0.000 0.433 275 S N 0.784 116.238 115.700 -0.410 0.000 2.383 275 S HA -0.074 4.397 4.470 0.002 0.000 0.227 275 S C 2.080 176.517 174.600 -0.271 0.000 1.026 275 S CA 0.986 59.012 58.200 -0.291 0.000 0.981 275 S CB -0.364 62.672 63.200 -0.273 0.000 0.818 275 S HN 0.306 nan 8.310 nan 0.000 0.472 276 L N 1.023 122.023 121.223 -0.372 0.000 2.131 276 L HA 0.030 4.372 4.340 0.002 0.000 0.206 276 L C 2.599 179.307 176.870 -0.268 0.000 1.087 276 L CA 0.664 55.254 54.840 -0.416 0.000 0.767 276 L CB -0.856 40.792 42.059 -0.685 0.000 0.917 276 L HN 0.239 nan 8.230 nan 0.000 0.441 277 V N 0.444 120.196 119.914 -0.270 0.000 2.287 277 V HA -0.295 3.826 4.120 0.002 0.000 0.248 277 V C 2.452 178.535 176.094 -0.019 0.000 1.053 277 V CA 1.865 64.082 62.300 -0.138 0.000 1.027 277 V CB -0.382 31.327 31.823 -0.189 0.000 0.646 277 V HN 0.468 nan 8.190 nan 0.000 0.447 278 E N -0.338 119.861 120.200 -0.001 0.000 2.031 278 E HA -0.263 4.088 4.350 0.002 0.000 0.193 278 E C 2.237 178.818 176.600 -0.031 0.000 0.994 278 E CA 1.616 58.052 56.400 0.060 0.000 0.800 278 E CB -0.194 29.552 29.700 0.076 0.000 0.752 278 E HN 0.682 nan 8.360 nan 0.000 0.447 279 E N 0.931 121.108 120.200 -0.039 0.000 2.049 279 E HA -0.212 4.139 4.350 0.002 0.000 0.198 279 E C 2.257 178.857 176.600 0.001 0.000 1.007 279 E CA 0.838 57.233 56.400 -0.008 0.000 0.809 279 E CB -0.172 29.550 29.700 0.036 0.000 0.749 279 E HN 0.198 nan 8.360 nan 0.000 0.450 280 L N 1.184 122.415 121.223 0.013 0.000 2.042 280 L HA -0.209 4.132 4.340 0.002 0.000 0.210 280 L C 2.815 179.671 176.870 -0.023 0.000 1.076 280 L CA 2.130 56.973 54.840 0.005 0.000 0.749 280 L CB -0.861 41.193 42.059 -0.008 0.000 0.893 280 L HN 0.402 nan 8.230 nan 0.000 0.432 281 T N -2.897 111.610 114.554 -0.078 0.000 2.746 281 T HA -0.226 4.125 4.350 0.002 0.000 0.267 281 T C 1.844 176.477 174.700 -0.111 0.000 1.039 281 T CA 1.086 63.097 62.100 -0.148 0.000 1.142 281 T CB -0.241 68.362 68.868 -0.441 0.000 0.866 281 T HN 0.323 nan 8.240 nan 0.000 0.444 282 K N 1.013 121.355 120.400 -0.097 0.000 2.002 282 K HA 0.062 4.383 4.320 0.002 0.000 0.209 282 K C 2.380 178.972 176.600 -0.013 0.000 1.048 282 K CA 1.563 57.819 56.287 -0.052 0.000 0.930 282 K CB -0.518 31.961 32.500 -0.035 0.000 0.714 282 K HN 0.412 nan 8.250 nan 0.000 0.438 283 I N 1.437 122.005 120.570 -0.005 0.000 2.335 283 I HA -0.263 3.908 4.170 0.002 0.000 0.251 283 I C 2.328 178.466 176.117 0.036 0.000 1.129 283 I CA 1.063 62.370 61.300 0.012 0.000 1.402 283 I CB -0.236 37.766 38.000 0.003 0.000 1.069 283 I HN 0.038 nan 8.210 nan 0.000 0.424 284 S N 0.692 116.420 115.700 0.047 0.000 2.345 284 S HA -0.104 4.367 4.470 0.002 0.000 0.219 284 S C 2.370 177.053 174.600 0.139 0.000 1.031 284 S CA 1.128 59.385 58.200 0.095 0.000 0.984 284 S CB -0.479 62.822 63.200 0.168 0.000 0.874 284 S HN 0.526 nan 8.310 nan 0.000 0.451 285 A N 2.127 124.996 122.820 0.080 0.000 1.884 285 A HA -0.253 4.069 4.320 0.002 0.000 0.219 285 A C 2.053 179.679 177.584 0.070 0.000 1.197 285 A CA 1.931 54.006 52.037 0.064 0.000 0.637 285 A CB -0.686 18.323 19.000 0.014 0.000 0.827 285 A HN 0.398 nan 8.150 nan 0.000 0.450 286 K N -0.672 119.759 120.400 0.051 0.000 2.044 286 K HA -0.168 4.153 4.320 0.002 0.000 0.210 286 K C 1.082 177.720 176.600 0.063 0.000 1.049 286 K CA 1.597 57.909 56.287 0.043 0.000 0.927 286 K CB -0.139 32.376 32.500 0.025 0.000 0.713 286 K HN 0.474 nan 8.250 nan 0.000 0.443 287 E N 1.244 121.501 120.200 0.095 0.000 2.403 287 E HA -0.018 4.333 4.350 0.002 0.000 0.187 287 E C -0.563 176.179 176.600 0.237 0.000 1.073 287 E CA 0.116 56.596 56.400 0.134 0.000 0.888 287 E CB 0.216 29.995 29.700 0.132 0.000 1.035 287 E HN 0.140 nan 8.360 nan 0.000 0.471 288 K N -0.042 120.471 120.400 0.188 0.000 4.868 288 K HA -0.209 4.112 4.320 0.002 0.000 0.324 288 K C -0.572 176.162 176.600 0.223 0.000 0.971 288 K CA 0.641 57.020 56.287 0.154 0.000 1.034 288 K CB -1.969 30.583 32.500 0.085 0.000 1.672 288 K HN 0.225 nan 8.250 nan 0.000 0.426 289 F N -0.687 119.267 119.950 0.007 0.000 2.680 289 F HA 0.104 4.632 4.527 0.002 0.000 0.315 289 F C -0.566 175.226 175.800 -0.014 0.000 1.099 289 F CA -0.508 57.486 58.000 -0.009 0.000 1.033 289 F CB 1.619 40.629 39.000 0.017 0.000 1.285 289 F HN 0.069 nan 8.300 nan 0.000 0.457 290 T N 5.518 120.159 114.554 0.144 0.000 2.758 290 T HA 0.494 4.845 4.350 0.002 0.000 0.285 290 T C -2.604 172.222 174.700 0.211 0.000 0.981 290 T CA -1.377 60.800 62.100 0.127 0.000 0.965 290 T CB 1.509 70.387 68.868 0.017 0.000 0.927 290 T HN 0.135 nan 8.240 nan 0.000 0.448 291 P HA 0.327 nan 4.420 nan 0.000 0.274 291 P C -2.571 174.842 177.300 0.189 0.000 1.256 291 P CA -1.564 61.705 63.100 0.281 0.000 0.795 291 P CB -0.557 31.281 31.700 0.230 0.000 1.038 292 P HA -0.011 nan 4.420 nan 0.000 0.265 292 P C 0.812 178.184 177.300 0.119 0.000 1.187 292 P CA 0.168 63.357 63.100 0.147 0.000 0.766 292 P CB 0.454 32.255 31.700 0.167 0.000 0.820 293 K N 3.071 123.519 120.400 0.081 0.000 2.103 293 K HA -0.248 4.073 4.320 0.002 0.000 0.207 293 K C 1.787 178.423 176.600 0.059 0.000 1.048 293 K CA 1.702 58.025 56.287 0.061 0.000 0.930 293 K CB -0.223 32.297 32.500 0.034 0.000 0.716 293 K HN 0.520 nan 8.250 nan 0.000 0.444 294 E N 0.199 120.440 120.200 0.068 0.000 2.113 294 E HA -0.275 4.076 4.350 0.002 0.000 0.210 294 E C 1.759 178.447 176.600 0.147 0.000 1.040 294 E CA 2.308 58.754 56.400 0.077 0.000 0.847 294 E CB -0.200 29.575 29.700 0.124 0.000 0.755 294 E HN 0.299 nan 8.360 nan 0.000 0.459 295 V N -0.470 119.566 119.914 0.204 0.000 2.878 295 V HA -0.036 4.085 4.120 0.002 0.000 0.250 295 V C 2.167 178.410 176.094 0.248 0.000 1.075 295 V CA 1.700 64.167 62.300 0.277 0.000 1.096 295 V CB -0.420 31.529 31.823 0.210 0.000 0.724 295 V HN 0.433 nan 8.190 nan 0.000 0.467 296 T N -1.265 113.398 114.554 0.181 0.000 3.023 296 T HA -0.080 4.271 4.350 0.002 0.000 0.266 296 T C 1.683 176.506 174.700 0.206 0.000 1.093 296 T CA 1.595 63.818 62.100 0.205 0.000 1.129 296 T CB -0.352 68.594 68.868 0.129 0.000 0.899 296 T HN 0.528 nan 8.240 nan 0.000 0.491 297 M N 1.507 121.172 119.600 0.107 0.000 2.443 297 M HA -0.112 4.369 4.480 0.002 0.000 0.267 297 M C 1.922 178.235 176.300 0.021 0.000 1.069 297 M CA 1.784 57.085 55.300 0.002 0.000 1.085 297 M CB -0.991 31.534 32.600 -0.125 0.000 1.243 297 M HN 0.214 nan 8.290 nan 0.000 0.464 298 Y N -1.073 119.262 120.300 0.059 0.000 2.102 298 Y HA -0.356 4.195 4.550 0.002 0.000 0.280 298 Y C 2.401 178.330 175.900 0.049 0.000 1.178 298 Y CA 2.398 60.494 58.100 -0.007 0.000 1.146 298 Y CB -1.099 37.400 38.460 0.065 0.000 0.968 298 Y HN 0.553 nan 8.280 nan 0.000 0.504 299 Y N 1.575 122.014 120.300 0.233 0.000 2.002 299 Y HA -0.422 4.129 4.550 0.002 0.000 0.268 299 Y C 2.569 178.553 175.900 0.140 0.000 1.177 299 Y CA 2.359 60.567 58.100 0.180 0.000 1.111 299 Y CB -0.576 37.949 38.460 0.108 0.000 0.952 299 Y HN 0.375 nan 8.280 nan 0.000 0.491 300 E N -0.620 119.527 120.200 -0.088 0.000 2.265 300 E HA -0.203 4.148 4.350 0.002 0.000 0.196 300 E C 1.414 177.915 176.600 -0.166 0.000 0.996 300 E CA 1.390 57.663 56.400 -0.212 0.000 0.832 300 E CB -0.415 29.308 29.700 0.038 0.000 0.756 300 E HN 0.545 nan 8.360 nan 0.000 0.491 301 N N -0.001 118.637 118.700 -0.103 0.000 2.333 301 N HA -0.042 4.699 4.740 0.002 0.000 0.178 301 N C 1.378 176.837 175.510 -0.085 0.000 1.018 301 N CA 0.750 53.739 53.050 -0.101 0.000 0.882 301 N CB -0.403 38.012 38.487 -0.121 0.000 0.984 301 N HN 0.318 nan 8.380 nan 0.000 0.434 302 Y N 2.166 122.422 120.300 -0.073 0.000 2.062 302 Y HA -0.170 4.381 4.550 0.002 0.000 0.272 302 Y C 1.709 177.539 175.900 -0.117 0.000 1.117 302 Y CA 0.716 58.773 58.100 -0.072 0.000 1.095 302 Y CB -0.641 37.773 38.460 -0.078 0.000 0.985 302 Y HN -0.189 nan 8.280 nan 0.000 0.479 303 V N 0.000 119.895 119.914 -0.032 0.000 2.409 303 V HA 0.000 4.121 4.120 0.002 0.000 0.244 303 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 303 V CB 0.000 31.656 31.823 -0.278 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556