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_A 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 YVAI 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 0.000 175.794 175.800 -0.010 0.000 0.967 2 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 2 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 3 K N 2.000 122.498 120.400 0.163 0.000 2.997 3 K HA 0.480 4.800 4.320 0.001 0.000 0.249 3 K C 0.295 176.942 176.600 0.078 0.000 1.284 3 K CA -0.036 56.301 56.287 0.085 0.000 1.245 3 K CB 0.005 32.533 32.500 0.046 0.000 1.670 3 K HN 0.715 nan 8.250 nan 0.000 0.385 4 I N 0.784 121.410 120.570 0.092 0.000 2.286 4 I HA -0.214 3.956 4.170 0.001 0.000 0.248 4 I C 2.361 178.498 176.117 0.033 0.000 1.115 4 I CA 1.513 62.845 61.300 0.053 0.000 1.392 4 I CB -0.414 37.616 38.000 0.049 0.000 1.065 4 I HN 0.692 nan 8.210 nan 0.000 0.418 5 G N 1.001 109.809 108.800 0.015 0.000 2.421 5 G HA2 -0.275 3.685 3.960 0.001 0.000 0.216 5 G HA3 -0.275 3.685 3.960 0.001 0.000 0.216 5 G C 1.809 176.688 174.900 -0.035 0.000 1.171 5 G CA 1.115 46.192 45.100 -0.038 0.000 0.775 5 G HN 0.510 nan 8.290 nan 0.000 0.543 6 S N 0.326 116.018 115.700 -0.014 0.000 2.382 6 S HA -0.092 4.378 4.470 0.001 0.000 0.228 6 S C 2.260 176.863 174.600 0.006 0.000 1.027 6 S CA 1.321 59.516 58.200 -0.007 0.000 0.991 6 S CB -0.474 62.727 63.200 0.000 0.000 0.823 6 S HN 0.108 nan 8.310 nan 0.000 0.469 7 V N 2.100 122.024 119.914 0.016 0.000 2.358 7 V HA -0.090 4.030 4.120 0.001 0.000 0.246 7 V C 2.524 178.636 176.094 0.029 0.000 1.047 7 V CA 1.574 63.887 62.300 0.023 0.000 1.035 7 V CB -0.811 31.026 31.823 0.024 0.000 0.658 7 V HN 0.443 nan 8.190 nan 0.000 0.452 8 L N -0.158 121.083 121.223 0.030 0.000 2.012 8 L HA -0.250 4.091 4.340 0.001 0.000 0.210 8 L C 2.615 179.515 176.870 0.051 0.000 1.073 8 L CA 2.192 57.059 54.840 0.046 0.000 0.748 8 L CB -0.591 41.482 42.059 0.024 0.000 0.891 8 L HN 0.315 nan 8.230 nan 0.000 0.431 9 K N -0.066 120.351 120.400 0.028 0.000 2.063 9 K HA -0.281 4.039 4.320 0.001 0.000 0.208 9 K C 2.191 178.812 176.600 0.034 0.000 1.048 9 K CA 1.728 58.038 56.287 0.039 0.000 0.928 9 K CB -0.103 32.403 32.500 0.010 0.000 0.713 9 K HN 0.297 nan 8.250 nan 0.000 0.442 10 Q N 0.673 120.487 119.800 0.023 0.000 2.050 10 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 10 Q C 2.004 178.014 176.000 0.017 0.000 0.980 10 Q CA 1.965 57.778 55.803 0.016 0.000 0.840 10 Q CB -0.130 28.616 28.738 0.014 0.000 0.898 10 Q HN 0.452 nan 8.270 nan 0.000 0.424 11 I N 0.173 120.761 120.570 0.031 0.000 2.286 11 I HA -0.217 3.953 4.170 0.001 0.000 0.245 11 I C 2.804 178.947 176.117 0.042 0.000 1.104 11 I CA 1.077 62.398 61.300 0.035 0.000 1.397 11 I CB -0.398 37.637 38.000 0.059 0.000 1.072 11 I HN 0.219 nan 8.210 nan 0.000 0.417 12 R N 1.181 121.726 120.500 0.075 0.000 2.091 12 R HA -0.219 4.122 4.340 0.001 0.000 0.238 12 R C 2.213 178.529 176.300 0.027 0.000 1.136 12 R CA 1.758 57.926 56.100 0.113 0.000 0.959 12 R CB -0.097 30.278 30.300 0.126 0.000 0.856 12 R HN 0.451 nan 8.270 nan 0.000 0.437 13 Q N -0.577 119.224 119.800 0.002 0.000 2.187 13 Q HA -0.142 4.198 4.340 0.001 0.000 0.199 13 Q C 1.800 177.756 176.000 -0.074 0.000 0.957 13 Q CA 1.138 56.918 55.803 -0.039 0.000 0.857 13 Q CB 0.118 28.849 28.738 -0.011 0.000 0.929 13 Q HN 0.278 nan 8.270 nan 0.000 0.453 14 E N 1.413 121.577 120.200 -0.061 0.000 2.150 14 E HA -0.119 4.231 4.350 0.001 0.000 0.193 14 E C 1.337 177.858 176.600 -0.132 0.000 0.985 14 E CA 1.000 57.356 56.400 -0.073 0.000 0.814 14 E CB -0.060 29.613 29.700 -0.045 0.000 0.752 14 E HN 0.303 nan 8.360 nan 0.000 0.466 15 L N 0.154 121.257 121.223 -0.199 0.000 2.611 15 L HA 0.184 4.525 4.340 0.001 0.000 0.229 15 L C -0.034 176.504 176.870 -0.553 0.000 1.137 15 L CA 0.093 54.702 54.840 -0.386 0.000 0.901 15 L CB -0.432 41.332 42.059 -0.491 0.000 1.098 15 L HN 0.086 nan 8.230 nan 0.000 0.456 16 N N -1.299 117.194 118.700 -0.345 0.000 2.747 16 N HA -0.225 4.516 4.740 0.001 0.000 0.249 16 N C -0.737 174.568 175.510 -0.342 0.000 1.107 16 N CA 0.780 53.648 53.050 -0.305 0.000 0.707 16 N CB -1.468 36.880 38.487 -0.231 0.000 1.054 16 N HN 0.227 nan 8.380 nan 0.000 0.555 17 Y N 0.027 120.191 120.300 -0.226 0.000 2.374 17 Y HA 0.486 5.036 4.550 0.000 0.000 0.322 17 Y C 1.428 177.099 175.900 -0.382 0.000 1.275 17 Y CA -0.440 57.514 58.100 -0.244 0.000 1.307 17 Y CB 0.770 39.160 38.460 -0.117 0.000 1.282 17 Y HN 0.107 nan 8.280 nan 0.000 0.509 18 H N 0.166 119.317 119.070 0.135 0.000 2.616 18 H HA 0.222 4.779 4.556 0.001 0.000 0.353 18 H C 0.491 175.796 175.328 -0.039 0.000 1.170 18 H CA -0.508 55.568 56.048 0.047 0.000 1.212 18 H CB 1.726 31.499 29.762 0.019 0.000 1.653 18 H HN 0.700 nan 8.280 nan 0.000 0.537 19 Q N 0.810 120.692 119.800 0.136 0.000 2.096 19 Q HA -0.158 4.183 4.340 0.001 0.000 0.208 19 Q C 2.097 177.842 176.000 -0.426 0.000 0.993 19 Q CA 2.184 57.998 55.803 0.018 0.000 0.862 19 Q CB -0.161 28.812 28.738 0.391 0.000 0.915 19 Q HN 0.626 nan 8.270 nan 0.000 0.416 20 I N 0.345 120.647 120.570 -0.446 0.000 2.248 20 I HA -0.285 3.886 4.170 0.001 0.000 0.248 20 I C 1.470 177.184 176.117 -0.673 0.000 1.107 20 I CA 1.316 62.078 61.300 -0.896 0.000 1.373 20 I CB -0.716 37.055 38.000 -0.381 0.000 1.055 20 I HN 0.047 nan 8.210 nan 0.000 0.418 21 D N 1.408 121.581 120.400 -0.379 0.000 2.144 21 D HA -0.110 4.531 4.640 0.001 0.000 0.199 21 D C 2.348 178.432 176.300 -0.360 0.000 0.984 21 D CA 1.228 55.032 54.000 -0.327 0.000 0.834 21 D CB 0.014 40.636 40.800 -0.297 0.000 0.955 21 D HN 0.315 nan 8.370 nan 0.000 0.465 22 L N 0.193 121.162 121.223 -0.424 0.000 2.071 22 L HA -0.112 4.228 4.340 0.001 0.000 0.201 22 L C 2.649 179.417 176.870 -0.170 0.000 1.076 22 L CA 1.248 55.885 54.840 -0.338 0.000 0.755 22 L CB -1.450 40.253 42.059 -0.594 0.000 0.915 22 L HN 0.199 nan 8.230 nan 0.000 0.445 23 Y N 0.362 120.439 120.300 -0.373 0.000 2.395 23 Y HA 0.086 4.636 4.550 0.000 0.000 0.293 23 Y C 1.721 177.629 175.900 0.013 0.000 1.123 23 Y CA -0.228 57.828 58.100 -0.072 0.000 1.227 23 Y CB -1.155 37.225 38.460 -0.132 0.000 1.012 23 Y HN 0.156 nan 8.280 nan 0.000 0.552 24 S N 1.043 116.552 115.700 -0.317 0.000 2.575 24 S HA 0.294 4.764 4.470 0.001 0.000 0.295 24 S C 1.309 175.908 174.600 -0.003 0.000 1.267 24 S CA 0.209 58.337 58.200 -0.119 0.000 1.074 24 S CB 0.171 63.231 63.200 -0.234 0.000 0.829 24 S HN 1.406 nan 8.310 nan 0.000 0.497 25 G N 2.702 111.535 108.800 0.055 0.000 2.159 25 G HA2 -0.217 3.744 3.960 0.001 0.000 0.256 25 G HA3 -0.217 3.744 3.960 0.001 0.000 0.256 25 G C -0.011 174.920 174.900 0.052 0.000 0.977 25 G CA 0.372 45.494 45.100 0.037 0.000 0.652 25 G HN 0.831 nan 8.290 nan 0.000 0.531 29 K N 1.632 121.644 120.400 -0.647 0.000 2.059 29 K HA -0.224 4.096 4.320 0.001 0.000 0.212 29 K C 2.142 178.528 176.600 -0.357 0.000 1.050 29 K CA 2.659 58.398 56.287 -0.913 0.000 0.927 29 K CB -0.726 31.540 32.500 -0.390 0.000 0.714 29 K HN 0.797 nan 8.250 nan 0.000 0.447 30 S N 0.212 115.800 115.700 -0.188 0.000 2.368 30 S HA -0.180 4.290 4.470 0.001 0.000 0.226 30 S C 2.069 176.620 174.600 -0.082 0.000 1.044 30 S CA 1.908 60.050 58.200 -0.096 0.000 1.062 30 S CB -0.968 62.198 63.200 -0.056 0.000 0.931 30 S HN 0.178 nan 8.310 nan 0.000 0.440 31 V N 0.685 120.559 119.914 -0.066 0.000 2.453 31 V HA -0.085 4.036 4.120 0.001 0.000 0.247 31 V C 2.245 178.324 176.094 -0.025 0.000 1.048 31 V CA 1.743 64.029 62.300 -0.025 0.000 1.049 31 V CB -1.182 30.654 31.823 0.023 0.000 0.672 31 V HN 0.610 nan 8.190 nan 0.000 0.457 32 Y N 0.620 120.837 120.300 -0.138 0.000 2.256 32 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 32 Y C 2.208 178.056 175.900 -0.087 0.000 1.155 32 Y CA 1.627 59.667 58.100 -0.100 0.000 1.203 32 Y CB -0.107 38.256 38.460 -0.162 0.000 0.980 32 Y HN 0.199 nan 8.280 nan 0.000 0.530 33 I N 0.037 120.473 120.570 -0.223 0.000 2.353 33 I HA -0.273 3.897 4.170 0.001 0.000 0.248 33 I C 2.173 178.165 176.117 -0.209 0.000 1.119 33 I CA 1.345 62.516 61.300 -0.216 0.000 1.417 33 I CB -0.351 37.599 38.000 -0.083 0.000 1.078 33 I HN 0.138 nan 8.210 nan 0.000 0.421 34 K N 0.391 120.701 120.400 -0.150 0.000 2.148 34 K HA -0.103 4.217 4.320 0.001 0.000 0.204 34 K C 2.097 178.619 176.600 -0.129 0.000 1.050 34 K CA 1.008 57.232 56.287 -0.104 0.000 0.942 34 K CB -0.128 32.338 32.500 -0.058 0.000 0.724 34 K HN 0.136 nan 8.250 nan 0.000 0.446 35 V N 1.922 121.721 119.914 -0.193 0.000 2.343 35 V HA -0.227 3.894 4.120 0.001 0.000 0.247 35 V C 1.946 177.896 176.094 -0.241 0.000 1.051 35 V CA 1.772 63.961 62.300 -0.185 0.000 1.036 35 V CB -0.312 31.398 31.823 -0.189 0.000 0.654 35 V HN 0.331 nan 8.190 nan 0.000 0.451 36 E N -0.014 119.945 120.200 -0.402 0.000 2.208 36 E HA -0.062 4.288 4.350 0.001 0.000 0.193 36 E C 2.126 178.636 176.600 -0.150 0.000 0.988 36 E CA 0.994 57.219 56.400 -0.290 0.000 0.828 36 E CB -0.174 29.320 29.700 -0.343 0.000 0.763 36 E HN 0.588 nan 8.360 nan 0.000 0.478 37 A N 1.106 123.844 122.820 -0.136 0.000 2.206 37 A HA -0.096 4.225 4.320 0.001 0.000 0.211 37 A C 0.289 177.841 177.584 -0.053 0.000 1.158 37 A CA 0.501 52.492 52.037 -0.077 0.000 0.761 37 A CB 0.145 19.104 19.000 -0.069 0.000 0.801 37 A HN 0.115 nan 8.150 nan 0.000 0.473 38 D N -1.198 119.169 120.400 -0.055 0.000 2.981 38 D HA -0.130 4.510 4.640 0.001 0.000 0.223 38 D C 0.799 177.091 176.300 -0.014 0.000 1.151 38 D CA 1.312 55.298 54.000 -0.023 0.000 0.827 38 D CB -1.600 39.194 40.800 -0.010 0.000 1.101 38 D HN 0.673 nan 8.370 nan 0.000 0.426 39 S N -1.207 114.478 115.700 -0.024 0.000 2.593 39 S HA 0.201 4.671 4.470 0.001 0.000 0.236 39 S C 0.586 175.181 174.600 -0.008 0.000 0.991 39 S CA -0.466 57.725 58.200 -0.015 0.000 0.963 39 S CB 1.407 64.594 63.200 -0.022 0.000 0.865 39 S HN 0.284 nan 8.310 nan 0.000 0.488 40 R N 1.538 122.037 120.500 -0.002 0.000 2.508 40 R HA 0.396 4.736 4.340 0.001 0.000 0.283 40 R C -3.495 172.824 176.300 0.032 0.000 1.120 40 R CA -1.317 54.791 56.100 0.012 0.000 0.958 40 R CB 1.158 31.461 30.300 0.005 0.000 1.215 40 R HN 0.083 nan 8.270 nan 0.000 0.427 41 P HA 0.100 nan 4.420 nan 0.000 0.266 41 P C -0.468 176.878 177.300 0.077 0.000 1.193 41 P CA 0.001 63.136 63.100 0.059 0.000 0.770 41 P CB 0.558 32.290 31.700 0.053 0.000 0.836 42 I N 1.142 121.769 120.570 0.094 0.000 2.474 42 I HA 0.340 4.510 4.170 0.001 0.000 0.294 42 I C 0.075 176.255 176.117 0.106 0.000 1.005 42 I CA -0.667 60.709 61.300 0.127 0.000 1.113 42 I CB 1.529 39.634 38.000 0.175 0.000 1.289 42 I HN 0.412 nan 8.210 nan 0.000 0.436 43 S N 5.213 120.968 115.700 0.091 0.000 2.632 43 S HA 0.244 4.714 4.470 0.001 0.000 0.271 43 S C 1.008 175.662 174.600 0.090 0.000 1.260 43 S CA -0.725 57.517 58.200 0.069 0.000 1.010 43 S CB 1.818 65.039 63.200 0.035 0.000 0.965 43 S HN 0.531 nan 8.310 nan 0.000 0.534 44 V N 1.638 121.607 119.914 0.093 0.000 2.490 44 V HA -0.157 3.964 4.120 0.001 0.000 0.250 44 V C 2.724 178.842 176.094 0.039 0.000 1.061 44 V CA 2.326 64.712 62.300 0.143 0.000 1.064 44 V CB -1.276 30.603 31.823 0.093 0.000 0.670 44 V HN 1.057 nan 8.190 nan 0.000 0.461 45 E N 0.411 120.600 120.200 -0.019 0.000 2.051 45 E HA -0.252 4.098 4.350 0.001 0.000 0.192 45 E C 2.162 178.689 176.600 -0.122 0.000 0.991 45 E CA 1.657 58.010 56.400 -0.078 0.000 0.799 45 E CB -0.078 29.582 29.700 -0.065 0.000 0.748 45 E HN 0.748 nan 8.360 nan 0.000 0.449 46 E N 0.386 120.507 120.200 -0.131 0.000 2.047 46 E HA -0.195 4.155 4.350 0.001 0.000 0.191 46 E C 2.221 178.536 176.600 -0.474 0.000 0.987 46 E CA 0.934 57.123 56.400 -0.352 0.000 0.799 46 E CB -0.172 29.392 29.700 -0.226 0.000 0.752 46 E HN 0.218 nan 8.360 nan 0.000 0.449 47 L N 1.032 122.238 121.223 -0.027 0.000 2.083 47 L HA -0.140 4.201 4.340 0.001 0.000 0.209 47 L C 2.341 179.403 176.870 0.320 0.000 1.083 47 L CA 1.696 56.688 54.840 0.253 0.000 0.752 47 L CB -0.602 41.685 42.059 0.380 0.000 0.899 47 L HN -0.013 nan 8.230 nan 0.000 0.433 48 S N -0.944 114.872 115.700 0.193 0.000 2.382 48 S HA -0.205 4.265 4.470 0.001 0.000 0.228 48 S C 2.058 176.658 174.600 0.000 0.000 1.027 48 S CA 1.491 59.707 58.200 0.026 0.000 0.991 48 S CB -0.145 62.888 63.200 -0.278 0.000 0.823 48 S HN 0.560 nan 8.310 nan 0.000 0.469 49 K N -0.296 120.031 120.400 -0.122 0.000 2.062 49 K HA -0.000 4.320 4.320 0.001 0.000 0.205 49 K C 1.723 178.304 176.600 -0.031 0.000 1.051 49 K CA 1.407 57.604 56.287 -0.151 0.000 0.941 49 K CB -0.313 32.013 32.500 -0.289 0.000 0.719 49 K HN 0.353 nan 8.250 nan 0.000 0.440 50 F N 1.439 121.445 119.950 0.093 0.000 2.216 50 F HA -0.131 4.396 4.527 0.001 0.000 0.300 50 F C 2.505 178.358 175.800 0.088 0.000 1.085 50 F CA 0.785 58.837 58.000 0.087 0.000 1.326 50 F CB -0.901 38.186 39.000 0.144 0.000 1.027 50 F HN -0.082 nan 8.300 nan 0.000 0.497 51 S N -0.551 115.326 115.700 0.294 0.000 2.368 51 S HA -0.232 4.238 4.470 0.001 0.000 0.225 51 S C 2.077 176.765 174.600 0.146 0.000 1.030 51 S CA 1.406 59.745 58.200 0.231 0.000 0.999 51 S CB -0.315 63.066 63.200 0.301 0.000 0.844 51 S HN 0.480 nan 8.310 nan 0.000 0.459 52 E N 0.543 120.800 120.200 0.096 0.000 2.106 52 E HA -0.132 4.218 4.350 0.001 0.000 0.192 52 E C 2.265 178.888 176.600 0.039 0.000 0.984 52 E CA 0.625 57.052 56.400 0.046 0.000 0.806 52 E CB 0.104 29.806 29.700 0.004 0.000 0.750 52 E HN 0.186 nan 8.360 nan 0.000 0.458 53 R N 0.385 120.910 120.500 0.040 0.000 2.070 53 R HA -0.107 4.234 4.340 0.001 0.000 0.233 53 R C 2.569 178.854 176.300 -0.026 0.000 1.137 53 R CA 0.941 57.019 56.100 -0.036 0.000 0.945 53 R CB -0.971 29.306 30.300 -0.039 0.000 0.845 53 R HN 0.316 nan 8.270 nan 0.000 0.430 54 L N -0.551 120.728 121.223 0.093 0.000 2.079 54 L HA -0.095 4.245 4.340 0.001 0.000 0.210 54 L C 1.521 178.530 176.870 0.232 0.000 1.081 54 L CA 1.518 56.497 54.840 0.232 0.000 0.752 54 L CB -0.549 41.634 42.059 0.207 0.000 0.896 54 L HN 0.553 nan 8.230 nan 0.000 0.433 55 G N -0.627 108.258 108.800 0.142 0.000 2.141 55 G HA2 -0.220 3.740 3.960 0.001 0.000 0.231 55 G HA3 -0.220 3.740 3.960 0.001 0.000 0.231 55 G C 0.035 174.990 174.900 0.092 0.000 0.984 55 G CA 0.003 45.168 45.100 0.109 0.000 0.660 55 G HN 0.129 nan 8.290 nan 0.000 0.525 56 V N 1.609 121.586 119.914 0.104 0.000 2.483 56 V HA 0.379 4.499 4.120 0.001 0.000 0.295 56 V C 0.578 176.730 176.094 0.098 0.000 1.035 56 V CA -1.333 61.020 62.300 0.088 0.000 0.896 56 V CB 1.599 33.474 31.823 0.088 0.000 0.986 56 V HN 0.342 nan 8.190 nan 0.000 0.447 57 N N 2.844 121.593 118.700 0.082 0.000 2.359 57 N HA -0.058 4.682 4.740 0.001 0.000 0.261 57 N C 0.840 176.444 175.510 0.156 0.000 1.267 57 N CA 0.210 53.315 53.050 0.093 0.000 0.864 57 N CB 0.725 39.250 38.487 0.062 0.000 1.063 57 N HN 0.770 nan 8.380 nan 0.000 0.474 58 F N 3.361 123.328 119.950 0.027 0.000 2.087 58 F HA -0.240 4.287 4.527 0.000 0.000 0.299 58 F C 1.705 177.658 175.800 0.255 0.000 1.100 58 F CA 1.640 59.702 58.000 0.102 0.000 1.226 58 F CB -0.215 38.818 39.000 0.053 0.000 0.983 58 F HN 0.531 nan 8.300 nan 0.000 0.479 59 F N 0.188 120.214 119.950 0.127 0.000 2.134 59 F HA -0.211 4.316 4.527 0.000 0.000 0.299 59 F C 2.630 178.390 175.800 -0.067 0.000 1.097 59 F CA 1.081 59.087 58.000 0.009 0.000 1.264 59 F CB -0.529 38.527 39.000 0.094 0.000 1.001 59 F HN 0.082 nan 8.300 nan 0.000 0.479 60 E N 1.180 121.485 120.200 0.176 0.000 2.077 60 E HA -0.212 4.138 4.350 0.001 0.000 0.193 60 E C 2.203 178.811 176.600 0.013 0.000 0.989 60 E CA 1.117 57.565 56.400 0.081 0.000 0.800 60 E CB -0.091 29.654 29.700 0.076 0.000 0.746 60 E HN 0.414 nan 8.360 nan 0.000 0.452 61 I N 0.842 121.399 120.570 -0.022 0.000 2.179 61 I HA -0.307 3.863 4.170 0.001 0.000 0.242 61 I C 2.505 178.546 176.117 -0.126 0.000 1.088 61 I CA 0.924 62.186 61.300 -0.063 0.000 1.357 61 I CB -0.278 37.677 38.000 -0.075 0.000 1.051 61 I HN 0.224 nan 8.210 nan 0.000 0.409 62 L N 0.446 121.521 121.223 -0.248 0.000 2.046 62 L HA -0.242 4.098 4.340 0.001 0.000 0.208 62 L C 2.418 179.194 176.870 -0.157 0.000 1.077 62 L CA 1.313 55.978 54.840 -0.291 0.000 0.747 62 L CB -0.636 41.168 42.059 -0.424 0.000 0.896 62 L HN 0.360 nan 8.230 nan 0.000 0.432 63 N N 0.159 118.804 118.700 -0.092 0.000 2.120 63 N HA -0.161 4.579 4.740 0.001 0.000 0.188 63 N C 1.905 177.418 175.510 0.005 0.000 1.024 63 N CA 1.215 54.247 53.050 -0.030 0.000 0.852 63 N CB -0.099 38.386 38.487 -0.003 0.000 1.003 63 N HN 0.314 nan 8.380 nan 0.000 0.424 64 R N 0.598 121.099 120.500 0.002 0.000 2.152 64 R HA 0.017 4.358 4.340 0.001 0.000 0.232 64 R C 1.949 178.269 176.300 0.033 0.000 1.117 64 R CA 1.058 57.169 56.100 0.018 0.000 0.981 64 R CB -0.112 30.197 30.300 0.015 0.000 0.870 64 R HN 0.162 nan 8.270 nan 0.000 0.451 65 A N 0.468 123.308 122.820 0.033 0.000 2.119 65 A HA 0.267 4.588 4.320 0.001 0.000 0.216 65 A C 0.913 178.614 177.584 0.195 0.000 1.152 65 A CA 0.984 53.075 52.037 0.091 0.000 0.708 65 A CB 0.092 19.131 19.000 0.064 0.000 0.805 65 A HN 0.446 nan 8.150 nan 0.000 0.460 72 V N 3.611 123.475 119.914 -0.084 0.000 3.461 72 V HA 0.337 4.458 4.120 0.001 0.000 0.267 72 V C -0.043 175.974 176.094 -0.128 0.000 1.186 72 V CA 1.712 63.911 62.300 -0.168 0.000 1.154 72 V CB -1.121 30.462 31.823 -0.401 0.000 0.802 72 V HN 0.701 nan 8.190 nan 0.000 0.474 73 N N -1.817 116.844 118.700 -0.066 0.000 2.328 73 N HA 0.291 5.032 4.740 0.001 0.000 0.299 73 N C 0.491 175.992 175.510 -0.015 0.000 1.179 73 N CA -0.522 52.506 53.050 -0.037 0.000 0.793 73 N CB 1.011 39.490 38.487 -0.013 0.000 1.366 73 N HN -0.133 nan 8.380 nan 0.000 0.493 74 E N 0.037 120.242 120.200 0.007 0.000 2.114 74 E HA -0.198 4.152 4.350 0.001 0.000 0.199 74 E C 0.977 177.592 176.600 0.026 0.000 1.008 74 E CA 2.252 58.676 56.400 0.040 0.000 0.810 74 E CB -0.495 29.255 29.700 0.083 0.000 0.739 74 E HN 0.762 nan 8.360 nan 0.000 0.456 75 T N -0.966 113.561 114.554 -0.045 0.000 2.708 75 T HA -0.104 4.246 4.350 0.001 0.000 0.266 75 T C 1.769 176.395 174.700 -0.124 0.000 1.037 75 T CA 1.295 63.265 62.100 -0.216 0.000 1.146 75 T CB -0.781 67.906 68.868 -0.302 0.000 0.865 75 T HN 0.414 nan 8.240 nan 0.000 0.435 76 G N 1.825 110.588 108.800 -0.062 0.000 2.440 76 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 76 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 76 G C 1.589 176.484 174.900 -0.008 0.000 1.154 76 G CA 0.824 45.906 45.100 -0.029 0.000 0.767 76 G HN 0.454 nan 8.290 nan 0.000 0.552 77 K N 0.111 120.512 120.400 0.001 0.000 2.032 77 K HA -0.065 4.256 4.320 0.001 0.000 0.209 77 K C 2.434 179.060 176.600 0.044 0.000 1.048 77 K CA 1.191 57.491 56.287 0.021 0.000 0.927 77 K CB -0.112 32.403 32.500 0.025 0.000 0.712 77 K HN 0.105 nan 8.250 nan 0.000 0.441 78 E N 1.180 121.417 120.200 0.061 0.000 2.085 78 E HA -0.210 4.140 4.350 0.001 0.000 0.194 78 E C 1.916 178.582 176.600 0.109 0.000 0.994 78 E CA 1.194 57.665 56.400 0.118 0.000 0.801 78 E CB -0.051 29.747 29.700 0.162 0.000 0.743 78 E HN 0.262 nan 8.360 nan 0.000 0.453 79 K N 0.395 120.824 120.400 0.048 0.000 2.147 79 K HA -0.116 4.205 4.320 0.001 0.000 0.205 79 K C 2.114 178.729 176.600 0.026 0.000 1.049 79 K CA 0.619 56.928 56.287 0.037 0.000 0.936 79 K CB -0.010 32.492 32.500 0.003 0.000 0.722 79 K HN 0.060 nan 8.250 nan 0.000 0.446 80 L N 1.439 122.676 121.223 0.024 0.000 2.072 80 L HA -0.106 4.234 4.340 0.001 0.000 0.205 80 L C 2.195 179.078 176.870 0.020 0.000 1.079 80 L CA 1.142 55.992 54.840 0.017 0.000 0.752 80 L CB -0.895 41.174 42.059 0.016 0.000 0.906 80 L HN 0.302 nan 8.230 nan 0.000 0.436 81 L N 0.171 121.416 121.223 0.038 0.000 2.263 81 L HA -0.208 4.132 4.340 0.001 0.000 0.216 81 L C 2.309 179.177 176.870 -0.004 0.000 1.111 81 L CA 1.480 56.344 54.840 0.040 0.000 0.773 81 L CB -0.480 41.629 42.059 0.082 0.000 0.906 81 L HN 0.191 nan 8.230 nan 0.000 0.439 82 I N -0.942 119.606 120.570 -0.035 0.000 2.142 82 I HA -0.321 3.849 4.170 0.001 0.000 0.240 82 I C 2.551 178.636 176.117 -0.054 0.000 1.078 82 I CA 1.429 62.645 61.300 -0.141 0.000 1.343 82 I CB -0.568 37.352 38.000 -0.133 0.000 1.046 82 I HN 0.465 nan 8.210 nan 0.000 0.405 83 S N 1.055 116.745 115.700 -0.016 0.000 2.387 83 S HA -0.253 4.217 4.470 0.001 0.000 0.230 83 S C 1.885 176.546 174.600 0.101 0.000 1.035 83 S CA 1.180 59.400 58.200 0.033 0.000 1.014 83 S CB -0.488 62.721 63.200 0.014 0.000 0.836 83 S HN 0.416 nan 8.310 nan 0.000 0.466 84 K N 1.216 121.652 120.400 0.060 0.000 1.973 84 K HA 0.086 4.407 4.320 0.001 0.000 0.212 84 K C 2.159 178.806 176.600 0.078 0.000 1.047 84 K CA 1.630 57.954 56.287 0.062 0.000 0.937 84 K CB -0.598 31.925 32.500 0.038 0.000 0.721 84 K HN 0.369 nan 8.250 nan 0.000 0.440 85 I N 0.825 121.429 120.570 0.056 0.000 2.381 85 I HA -0.304 3.866 4.170 0.001 0.000 0.255 85 I C 2.266 178.484 176.117 0.168 0.000 1.140 85 I CA 1.118 62.462 61.300 0.075 0.000 1.404 85 I CB -0.281 37.714 38.000 -0.009 0.000 1.075 85 I HN 0.113 nan 8.210 nan 0.000 0.433 86 F N 1.856 121.843 119.950 0.062 0.000 2.128 86 F HA -0.222 4.305 4.527 0.000 0.000 0.295 86 F C 2.777 178.710 175.800 0.222 0.000 1.100 86 F CA 2.023 60.135 58.000 0.186 0.000 1.260 86 F CB -0.606 38.433 39.000 0.066 0.000 1.009 86 F HN 0.127 nan 8.300 nan 0.000 0.476 87 T N -1.814 112.774 114.554 0.057 0.000 2.812 87 T HA -0.117 4.233 4.350 0.001 0.000 0.264 87 T C 0.962 175.565 174.700 -0.161 0.000 1.042 87 T CA 1.026 63.080 62.100 -0.077 0.000 1.140 87 T CB -0.614 68.269 68.868 0.024 0.000 0.870 87 T HN 0.242 nan 8.240 nan 0.000 0.445 88 N N 2.679 121.321 118.700 -0.097 0.000 2.776 88 N HA 0.324 5.064 4.740 0.001 0.000 0.245 88 N C -1.988 173.467 175.510 -0.092 0.000 1.121 88 N CA -2.410 50.571 53.050 -0.115 0.000 0.852 88 N CB 1.726 40.182 38.487 -0.051 0.000 1.142 88 N HN -0.011 nan 8.380 nan 0.000 0.514 89 P HA -0.085 nan 4.420 nan 0.000 0.226 89 P C 0.517 177.825 177.300 0.014 0.000 1.153 89 P CA 0.669 63.709 63.100 -0.100 0.000 0.777 89 P CB 0.471 31.951 31.700 -0.367 0.000 0.794 90 D N 0.359 120.745 120.400 -0.022 0.000 2.221 90 D HA -0.130 4.511 4.640 0.001 0.000 0.204 90 D C 1.877 178.231 176.300 0.090 0.000 0.982 90 D CA 0.780 54.795 54.000 0.025 0.000 0.857 90 D CB -0.730 40.068 40.800 -0.002 0.000 0.934 90 D HN 0.150 nan 8.370 nan 0.000 0.475 91 L N -0.532 120.747 121.223 0.093 0.000 2.376 91 L HA -0.042 4.298 4.340 0.001 0.000 0.219 91 L C 1.992 178.968 176.870 0.178 0.000 1.133 91 L CA -0.060 54.847 54.840 0.112 0.000 0.816 91 L CB -0.351 41.756 42.059 0.079 0.000 0.933 91 L HN 0.040 nan 8.230 nan 0.000 0.449 92 F N 1.337 121.336 119.950 0.083 0.000 2.015 92 F HA -0.375 4.152 4.527 0.001 0.000 0.297 92 F C 2.303 178.246 175.800 0.238 0.000 1.141 92 F CA 2.149 60.236 58.000 0.145 0.000 1.192 92 F CB -0.232 38.812 39.000 0.074 0.000 0.957 92 F HN 0.177 nan 8.300 nan 0.000 0.491 93 D N 0.434 121.080 120.400 0.410 0.000 2.212 93 D HA -0.266 4.374 4.640 0.001 0.000 0.197 93 D C 2.247 178.654 176.300 0.178 0.000 1.004 93 D CA 2.050 56.237 54.000 0.312 0.000 0.864 93 D CB -0.635 40.323 40.800 0.264 0.000 1.027 93 D HN 0.299 nan 8.370 nan 0.000 0.455 94 K N 0.309 120.789 120.400 0.133 0.000 2.173 94 K HA -0.186 4.134 4.320 0.001 0.000 0.207 94 K C 1.893 178.533 176.600 0.067 0.000 1.046 94 K CA 1.257 57.595 56.287 0.085 0.000 0.929 94 K CB -0.169 32.373 32.500 0.070 0.000 0.720 94 K HN 0.223 nan 8.250 nan 0.000 0.453 95 N N -0.544 118.215 118.700 0.098 0.000 2.173 95 N HA -0.106 4.635 4.740 0.001 0.000 0.184 95 N C 1.510 177.028 175.510 0.014 0.000 1.025 95 N CA 0.442 53.562 53.050 0.115 0.000 0.852 95 N CB -0.111 38.529 38.487 0.255 0.000 0.998 95 N HN 0.039 nan 8.380 nan 0.000 0.427 96 F N 2.297 122.120 119.950 -0.211 0.000 2.494 96 F HA -0.055 4.472 4.527 0.000 0.000 0.298 96 F C 1.826 177.491 175.800 -0.224 0.000 1.106 96 F CA 1.090 58.838 58.000 -0.421 0.000 1.452 96 F CB -0.023 38.635 39.000 -0.571 0.000 1.085 96 F HN 0.072 nan 8.300 nan 0.000 0.569 97 Q N -0.819 118.893 119.800 -0.146 0.000 2.398 97 Q HA -0.038 4.302 4.340 0.001 0.000 0.204 97 Q C 2.151 178.030 176.000 -0.203 0.000 0.932 97 Q CA 0.427 56.132 55.803 -0.165 0.000 0.916 97 Q CB 0.105 28.821 28.738 -0.037 0.000 1.024 97 Q HN 0.428 nan 8.270 nan 0.000 0.504 98 R N 0.146 120.526 120.500 -0.201 0.000 2.123 98 R HA 0.018 4.358 4.340 0.001 0.000 0.209 98 R C 1.914 178.058 176.300 -0.259 0.000 1.078 98 R CA 0.299 56.291 56.100 -0.179 0.000 1.028 98 R CB 0.287 30.528 30.300 -0.098 0.000 0.939 98 R HN 0.087 nan 8.270 nan 0.000 0.463 99 I N 1.826 122.186 120.570 -0.351 0.000 2.110 99 I HA -0.222 3.949 4.170 0.001 0.000 0.236 99 I C 2.419 178.306 176.117 -0.384 0.000 1.068 99 I CA 1.276 62.349 61.300 -0.378 0.000 1.333 99 I CB -1.201 36.411 38.000 -0.646 0.000 1.054 99 I HN 0.331 nan 8.210 nan 0.000 0.402 100 E N 1.082 120.942 120.200 -0.566 0.000 2.149 100 E HA -0.250 4.100 4.350 0.001 0.000 0.215 100 E C -0.459 175.905 176.600 -0.393 0.000 1.055 100 E CA 2.471 58.548 56.400 -0.538 0.000 0.870 100 E CB -1.487 27.677 29.700 -0.893 0.000 0.764 100 E HN 0.271 nan 8.360 nan 0.000 0.463 101 P HA -0.082 nan 4.420 nan 0.000 0.225 101 P C 0.479 177.623 177.300 -0.260 0.000 1.148 101 P CA 1.574 64.520 63.100 -0.256 0.000 0.779 101 P CB -0.017 31.556 31.700 -0.211 0.000 0.780 102 K N -0.699 119.516 120.400 -0.308 0.000 2.387 102 K HA 0.155 4.476 4.320 0.001 0.000 0.203 102 K C 1.576 178.015 176.600 -0.268 0.000 1.030 102 K CA -0.190 55.885 56.287 -0.353 0.000 1.099 102 K CB 0.160 32.315 32.500 -0.575 0.000 0.863 102 K HN 0.136 nan 8.250 nan 0.000 0.529 103 R N 0.893 121.257 120.500 -0.226 0.000 2.371 103 R HA -0.091 4.250 4.340 0.001 0.000 0.226 103 R C 1.093 177.450 176.300 0.096 0.000 1.132 103 R CA 1.224 57.261 56.100 -0.105 0.000 1.027 103 R CB -0.400 29.534 30.300 -0.610 0.000 0.848 103 R HN 0.184 nan 8.270 nan 0.000 0.479 104 L N -0.021 121.177 121.223 -0.042 0.000 2.817 104 L HA 0.182 4.523 4.340 0.001 0.000 0.248 104 L C 1.314 178.173 176.870 -0.020 0.000 1.133 104 L CA -0.014 54.793 54.840 -0.056 0.000 0.935 104 L CB 0.378 42.300 42.059 -0.228 0.000 1.266 104 L HN 0.109 nan 8.230 nan 0.000 0.535 105 T N 0.297 114.837 114.554 -0.024 0.000 2.624 105 T HA -0.164 4.186 4.350 0.001 0.000 0.268 105 T C 0.954 175.720 174.700 0.111 0.000 1.041 105 T CA 1.841 63.942 62.100 0.002 0.000 1.159 105 T CB -0.201 68.605 68.868 -0.104 0.000 0.863 105 T HN 0.528 nan 8.240 nan 0.000 0.434 106 S N -1.160 114.674 115.700 0.223 0.000 2.607 106 S HA 0.525 4.995 4.470 0.001 0.000 0.273 106 S C 0.536 175.253 174.600 0.194 0.000 1.148 106 S CA -0.954 57.351 58.200 0.176 0.000 0.833 106 S CB 1.143 64.448 63.200 0.176 0.000 1.130 106 S HN 0.107 nan 8.310 nan 0.000 0.470 107 L N 1.064 122.369 121.223 0.138 0.000 2.261 107 L HA -0.125 4.215 4.340 0.001 0.000 0.216 107 L C 2.681 179.690 176.870 0.232 0.000 1.114 107 L CA 1.028 55.980 54.840 0.187 0.000 0.777 107 L CB -0.437 41.716 42.059 0.156 0.000 0.910 107 L HN 0.697 nan 8.230 nan 0.000 0.440 108 Q N -0.772 119.111 119.800 0.139 0.000 2.016 108 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 108 Q C 2.193 178.235 176.000 0.070 0.000 0.978 108 Q CA 1.718 57.554 55.803 0.055 0.000 0.833 108 Q CB -0.424 28.261 28.738 -0.088 0.000 0.895 108 Q HN 0.459 nan 8.270 nan 0.000 0.427 109 Y N -0.247 120.136 120.300 0.138 0.000 2.207 109 Y HA -0.217 4.333 4.550 0.001 0.000 0.287 109 Y C 2.091 178.110 175.900 0.199 0.000 1.156 109 Y CA 1.051 59.229 58.100 0.130 0.000 1.182 109 Y CB -0.527 37.980 38.460 0.077 0.000 0.979 109 Y HN 0.107 nan 8.280 nan 0.000 0.521 110 F N -0.540 119.564 119.950 0.256 0.000 2.171 110 F HA -0.197 4.330 4.527 0.000 0.000 0.300 110 F C 2.661 178.647 175.800 0.310 0.000 1.090 110 F CA 1.578 59.735 58.000 0.261 0.000 1.293 110 F CB -0.619 38.492 39.000 0.185 0.000 1.013 110 F HN -0.060 nan 8.300 nan 0.000 0.486 111 S N 0.188 116.044 115.700 0.260 0.000 2.368 111 S HA -0.143 4.328 4.470 0.001 0.000 0.224 111 S C 2.168 176.819 174.600 0.085 0.000 1.029 111 S CA 1.497 59.783 58.200 0.144 0.000 0.988 111 S CB -0.492 62.809 63.200 0.169 0.000 0.838 111 S HN 0.420 nan 8.310 nan 0.000 0.462 112 I N 0.335 120.989 120.570 0.140 0.000 2.142 112 I HA -0.167 4.003 4.170 0.001 0.000 0.240 112 I C 2.242 178.504 176.117 0.242 0.000 1.078 112 I CA 1.743 63.155 61.300 0.187 0.000 1.343 112 I CB -0.606 37.528 38.000 0.224 0.000 1.046 112 I HN 0.414 nan 8.210 nan 0.000 0.405 113 Y N 1.888 122.228 120.300 0.067 0.000 2.096 113 Y HA -0.312 4.239 4.550 0.000 0.000 0.278 113 Y C 2.240 178.141 175.900 0.002 0.000 1.192 113 Y CA 1.798 59.895 58.100 -0.005 0.000 1.143 113 Y CB -0.549 37.835 38.460 -0.126 0.000 0.963 113 Y HN 0.056 nan 8.280 nan 0.000 0.505 114 L N -0.420 120.596 121.223 -0.345 0.000 2.201 114 L HA -0.127 4.213 4.340 0.001 0.000 0.212 114 L C 2.695 179.399 176.870 -0.276 0.000 1.105 114 L CA 0.952 55.529 54.840 -0.438 0.000 0.775 114 L CB -1.242 40.649 42.059 -0.280 0.000 0.913 114 L HN 0.462 nan 8.230 nan 0.000 0.440 115 G N -0.660 108.081 108.800 -0.098 0.000 2.421 115 G HA2 -0.287 3.673 3.960 0.001 0.000 0.216 115 G HA3 -0.287 3.673 3.960 0.001 0.000 0.216 115 G C 1.291 176.153 174.900 -0.064 0.000 1.171 115 G CA 0.522 45.579 45.100 -0.072 0.000 0.775 115 G HN 0.215 nan 8.290 nan 0.000 0.543 116 Y N 0.715 120.939 120.300 -0.127 0.000 2.145 116 Y HA -0.064 4.486 4.550 0.000 0.000 0.286 116 Y C 2.884 178.698 175.900 -0.143 0.000 1.145 116 Y CA 0.638 58.707 58.100 -0.051 0.000 1.148 116 Y CB -0.229 38.228 38.460 -0.005 0.000 0.981 116 Y HN 0.054 nan 8.280 nan 0.000 0.507 117 I N -0.973 119.427 120.570 -0.283 0.000 2.335 117 I HA -0.318 3.852 4.170 0.001 0.000 0.251 117 I C 2.558 178.320 176.117 -0.592 0.000 1.129 117 I CA 1.631 62.566 61.300 -0.608 0.000 1.402 117 I CB -1.514 35.791 38.000 -1.158 0.000 1.069 117 I HN 0.209 nan 8.210 nan 0.000 0.424 118 S N 0.773 116.225 115.700 -0.414 0.000 2.355 118 S HA -0.079 4.391 4.470 0.001 0.000 0.222 118 S C 2.120 176.630 174.600 -0.150 0.000 1.031 118 S CA 0.838 58.844 58.200 -0.323 0.000 0.993 118 S CB -0.087 62.964 63.200 -0.247 0.000 0.859 118 S HN 0.316 nan 8.310 nan 0.000 0.453 119 I N 1.847 122.384 120.570 -0.055 0.000 2.099 119 I HA -0.222 3.948 4.170 0.001 0.000 0.239 119 I C 2.879 178.994 176.117 -0.004 0.000 1.066 119 I CA 1.275 62.630 61.300 0.092 0.000 1.324 119 I CB -0.729 37.420 38.000 0.250 0.000 1.037 119 I HN 0.399 nan 8.210 nan 0.000 0.401 120 A N -0.034 122.709 122.820 -0.128 0.000 1.940 120 A HA -0.321 3.999 4.320 0.001 0.000 0.221 120 A C 2.167 179.682 177.584 -0.115 0.000 1.190 120 A CA 2.137 53.940 52.037 -0.390 0.000 0.647 120 A CB -1.444 17.304 19.000 -0.420 0.000 0.821 120 A HN 0.541 nan 8.150 nan 0.000 0.457 121 H N -2.892 116.069 119.070 -0.182 0.000 2.319 121 H HA -0.191 4.365 4.556 0.001 0.000 0.299 121 H C 2.256 177.523 175.328 -0.103 0.000 1.092 121 H CA 1.570 57.543 56.048 -0.125 0.000 1.302 121 H CB -0.106 29.595 29.762 -0.101 0.000 1.373 121 H HN 0.783 nan 8.280 nan 0.000 0.497 122 H N 0.421 119.439 119.070 -0.087 0.000 2.274 122 H HA -0.180 4.376 4.556 0.001 0.000 0.296 122 H C 0.527 175.671 175.328 -0.306 0.000 1.061 122 H CA 1.663 57.562 56.048 -0.248 0.000 1.226 122 H CB -0.491 29.042 29.762 -0.382 0.000 1.370 122 H HN 0.221 nan 8.280 nan 0.000 0.507 123 Y N 1.265 121.507 120.300 -0.096 0.000 3.057 123 Y HA 0.057 4.607 4.550 0.000 0.000 0.389 123 Y C 0.836 176.609 175.900 -0.211 0.000 1.049 123 Y CA 0.255 58.224 58.100 -0.217 0.000 1.876 123 Y CB -1.575 36.769 38.460 -0.193 0.000 1.918 123 Y HN 0.378 nan 8.280 nan 0.000 0.446 124 N N 0.223 118.863 118.700 -0.101 0.000 2.639 124 N HA -0.253 4.487 4.740 0.001 0.000 0.247 124 N C -0.284 175.158 175.510 -0.114 0.000 1.113 124 N CA 0.529 53.517 53.050 -0.104 0.000 0.740 124 N CB -0.751 37.684 38.487 -0.088 0.000 1.032 124 N HN 0.466 nan 8.380 nan 0.000 0.547 125 I N 0.086 120.551 120.570 -0.174 0.000 2.823 125 I HA 0.046 4.216 4.170 0.001 0.000 0.290 125 I C 0.700 176.729 176.117 -0.146 0.000 1.091 125 I CA -0.021 61.141 61.300 -0.230 0.000 1.365 125 I CB 0.620 38.299 38.000 -0.534 0.000 1.427 125 I HN 0.036 nan 8.210 nan 0.000 0.583 126 E N 4.396 124.545 120.200 -0.084 0.000 2.133 126 E HA 0.285 4.636 4.350 0.001 0.000 0.274 126 E C -0.801 175.832 176.600 0.054 0.000 0.930 126 E CA -0.432 55.968 56.400 -0.002 0.000 0.770 126 E CB 2.006 31.719 29.700 0.021 0.000 1.104 126 E HN 0.382 nan 8.360 nan 0.000 0.403 127 V N 1.421 121.400 119.914 0.108 0.000 2.271 127 V HA 0.238 4.358 4.120 0.001 0.000 0.259 127 V C -1.617 174.655 176.094 0.297 0.000 1.030 127 V CA -1.492 60.936 62.300 0.214 0.000 0.957 127 V CB 0.829 32.743 31.823 0.152 0.000 1.186 127 V HN 0.384 nan 8.190 nan 0.000 0.471 128 P HA -0.234 nan 4.420 nan 0.000 0.216 128 P C 1.777 179.223 177.300 0.243 0.000 1.150 128 P CA 2.458 65.683 63.100 0.209 0.000 0.843 128 P CB -0.007 31.784 31.700 0.151 0.000 0.787 129 T N -3.505 111.221 114.554 0.287 0.000 2.803 129 T HA -0.221 4.129 4.350 0.001 0.000 0.269 129 T C 1.670 176.578 174.700 0.348 0.000 1.052 129 T CA 0.753 63.019 62.100 0.276 0.000 1.136 129 T CB -1.323 67.714 68.868 0.283 0.000 0.864 129 T HN -0.083 nan 8.240 nan 0.000 0.467 130 F N 3.709 123.836 119.950 0.296 0.000 2.026 130 F HA -0.094 4.433 4.527 0.001 0.000 0.296 130 F C 2.126 178.066 175.800 0.233 0.000 1.133 130 F CA 1.716 59.907 58.000 0.317 0.000 1.188 130 F CB -0.820 38.343 39.000 0.273 0.000 0.968 130 F HN 0.136 nan 8.300 nan 0.000 0.476 131 N N 0.555 119.271 118.700 0.027 0.000 2.364 131 N HA -0.186 4.555 4.740 0.001 0.000 0.183 131 N C 1.877 177.357 175.510 -0.048 0.000 1.022 131 N CA 1.009 53.987 53.050 -0.119 0.000 0.883 131 N CB -0.403 38.109 38.487 0.041 0.000 0.965 131 N HN 0.454 nan 8.380 nan 0.000 0.438 132 K N 0.934 121.354 120.400 0.034 0.000 2.155 132 K HA -0.058 4.262 4.320 0.001 0.000 0.203 132 K C 1.615 178.224 176.600 0.016 0.000 1.052 132 K CA 1.423 57.733 56.287 0.038 0.000 0.948 132 K CB 0.219 32.762 32.500 0.072 0.000 0.728 132 K HN 0.263 nan 8.250 nan 0.000 0.448 133 T N -2.244 112.321 114.554 0.018 0.000 2.954 133 T HA 0.024 4.374 4.350 0.001 0.000 0.252 133 T C 1.649 176.351 174.700 0.003 0.000 0.983 133 T CA -0.052 62.057 62.100 0.015 0.000 0.941 133 T CB -0.159 68.730 68.868 0.035 0.000 1.141 133 T HN 0.069 nan 8.240 nan 0.000 0.500 134 I N 3.358 123.884 120.570 -0.073 0.000 2.143 134 I HA -0.244 3.926 4.170 0.001 0.000 0.245 134 I C 2.227 178.353 176.117 0.015 0.000 1.068 134 I CA 1.914 63.173 61.300 -0.068 0.000 1.326 134 I CB -0.839 36.819 38.000 -0.570 0.000 1.028 134 I HN 0.281 nan 8.210 nan 0.000 0.412 135 T N -0.813 113.721 114.554 -0.034 0.000 2.777 135 T HA -0.164 4.186 4.350 0.001 0.000 0.266 135 T C 2.091 176.807 174.700 0.027 0.000 1.040 135 T CA 1.650 63.754 62.100 0.006 0.000 1.141 135 T CB -0.422 68.441 68.868 -0.009 0.000 0.868 135 T HN 0.484 nan 8.240 nan 0.000 0.444 136 S N 0.680 116.390 115.700 0.017 0.000 2.383 136 S HA -0.149 4.321 4.470 0.001 0.000 0.227 136 S C 1.711 176.329 174.600 0.030 0.000 1.026 136 S CA 1.269 59.482 58.200 0.022 0.000 0.981 136 S CB -0.497 62.707 63.200 0.007 0.000 0.818 136 S HN 0.350 nan 8.310 nan 0.000 0.472 137 D N 1.527 121.939 120.400 0.021 0.000 2.078 137 D HA -0.067 4.574 4.640 0.001 0.000 0.193 137 D C 2.006 178.284 176.300 -0.036 0.000 0.990 137 D CA 1.269 55.256 54.000 -0.022 0.000 0.827 137 D CB -0.646 40.204 40.800 0.084 0.000 0.975 137 D HN 0.372 nan 8.370 nan 0.000 0.451 138 L N 0.511 121.765 121.223 0.052 0.000 2.081 138 L HA -0.198 4.142 4.340 0.001 0.000 0.212 138 L C 2.394 179.345 176.870 0.135 0.000 1.080 138 L CA 1.214 56.127 54.840 0.122 0.000 0.754 138 L CB -0.335 41.846 42.059 0.203 0.000 0.893 138 L HN 0.026 nan 8.230 nan 0.000 0.433 139 K N -1.132 119.324 120.400 0.094 0.000 2.057 139 K HA -0.209 4.111 4.320 0.001 0.000 0.206 139 K C 2.220 178.848 176.600 0.047 0.000 1.050 139 K CA 1.078 57.413 56.287 0.078 0.000 0.935 139 K CB -0.288 32.245 32.500 0.055 0.000 0.715 139 K HN 0.353 nan 8.250 nan 0.000 0.439 140 H N 0.982 120.011 119.070 -0.069 0.000 2.421 140 H HA -0.054 4.502 4.556 0.000 0.000 0.298 140 H C 1.681 176.899 175.328 -0.182 0.000 1.087 140 H CA 1.252 57.235 56.048 -0.109 0.000 1.330 140 H CB 0.137 29.828 29.762 -0.118 0.000 1.388 140 H HN 0.132 nan 8.280 nan 0.000 0.526 141 L N -0.774 120.390 121.223 -0.099 0.000 2.446 141 L HA -0.053 4.287 4.340 0.001 0.000 0.219 141 L C 1.040 177.503 176.870 -0.678 0.000 1.116 141 L CA 0.395 54.979 54.840 -0.427 0.000 0.844 141 L CB 0.077 41.708 42.059 -0.713 0.000 0.970 141 L HN 0.178 nan 8.230 nan 0.000 0.457 142 Y N -2.487 117.811 120.300 -0.004 0.000 2.563 142 Y HA 0.108 4.658 4.550 0.000 0.000 0.250 142 Y C 1.526 177.442 175.900 0.027 0.000 1.126 142 Y CA -0.625 57.501 58.100 0.044 0.000 1.231 142 Y CB 0.185 38.700 38.460 0.092 0.000 1.288 142 Y HN -0.016 nan 8.280 nan 0.000 0.537 143 D N 0.783 121.235 120.400 0.086 0.000 2.183 143 D HA -0.065 4.575 4.640 0.001 0.000 0.203 143 D C 0.959 177.267 176.300 0.013 0.000 0.969 143 D CA 1.330 55.359 54.000 0.049 0.000 0.842 143 D CB 0.081 40.886 40.800 0.008 0.000 0.957 143 D HN 0.255 nan 8.370 nan 0.000 0.484 144 K N 0.473 120.853 120.400 -0.034 0.000 2.570 144 K HA 0.164 4.484 4.320 0.001 0.000 0.210 144 K C 0.143 176.705 176.600 -0.065 0.000 1.048 144 K CA -0.309 55.946 56.287 -0.054 0.000 1.167 144 K CB 0.868 33.315 32.500 -0.088 0.000 0.892 144 K HN -0.134 nan 8.250 nan 0.000 0.480 145 R N 0.459 120.933 120.500 -0.043 0.000 2.536 145 R HA 0.201 4.542 4.340 0.001 0.000 0.279 145 R C 1.164 177.333 176.300 -0.218 0.000 1.001 145 R CA -0.004 56.004 56.100 -0.154 0.000 1.027 145 R CB 1.353 31.569 30.300 -0.141 0.000 1.096 145 R HN 0.204 nan 8.270 nan 0.000 0.502 146 T N -4.040 110.292 114.554 -0.369 0.000 3.105 146 T HA 0.063 4.414 4.350 0.001 0.000 0.257 146 T C 0.568 174.998 174.700 -0.449 0.000 0.949 146 T CA -0.006 61.922 62.100 -0.288 0.000 0.959 146 T CB 0.318 69.094 68.868 -0.153 0.000 1.205 146 T HN 0.574 nan 8.240 nan 0.000 0.496 147 T N 0.596 114.772 114.554 -0.631 0.000 2.863 147 T HA 0.760 5.110 4.350 0.001 0.000 0.285 147 T C -1.234 172.805 174.700 -1.103 0.000 1.009 147 T CA -0.771 60.932 62.100 -0.660 0.000 0.989 147 T CB 1.538 70.123 68.868 -0.472 0.000 1.004 147 T HN 0.158 nan 8.240 nan 0.000 0.455 148 F N 1.512 121.221 119.950 -0.403 0.000 2.482 148 F HA 0.674 5.202 4.527 0.000 0.000 0.331 148 F C -0.282 175.355 175.800 -0.272 0.000 1.115 148 F CA -1.315 56.472 58.000 -0.353 0.000 0.955 148 F CB 1.300 40.166 39.000 -0.224 0.000 1.136 148 F HN 0.530 nan 8.300 nan 0.000 0.452 149 F N -0.016 120.170 119.950 0.393 0.000 2.457 149 F HA 0.500 5.028 4.527 0.001 0.000 0.330 149 F C 1.602 177.717 175.800 0.526 0.000 1.069 149 F CA -0.637 57.598 58.000 0.391 0.000 1.009 149 F CB 0.403 39.520 39.000 0.194 0.000 1.276 149 F HN 0.607 nan 8.300 nan 0.000 0.492 150 G N 0.447 109.659 108.800 0.686 0.000 2.505 150 G HA2 -0.323 3.637 3.960 0.001 0.000 0.220 150 G HA3 -0.323 3.637 3.960 0.001 0.000 0.220 150 G C 1.513 176.662 174.900 0.414 0.000 1.145 150 G CA 1.376 46.751 45.100 0.457 0.000 0.761 150 G HN 0.590 nan 8.290 nan 0.000 0.571 151 I N 1.139 121.937 120.570 0.380 0.000 2.454 151 I HA -0.086 4.084 4.170 0.001 0.000 0.254 151 I C 1.816 178.133 176.117 0.333 0.000 1.156 151 I CA 1.182 62.665 61.300 0.305 0.000 1.433 151 I CB -0.225 37.923 38.000 0.247 0.000 1.082 151 I HN 0.086 nan 8.210 nan 0.000 0.432 152 D N -0.544 120.085 120.400 0.382 0.000 2.178 152 D HA -0.194 4.446 4.640 0.001 0.000 0.202 152 D C 1.954 178.298 176.300 0.074 0.000 0.974 152 D CA 1.439 55.615 54.000 0.294 0.000 0.841 152 D CB -0.202 40.791 40.800 0.323 0.000 0.953 152 D HN 0.434 nan 8.370 nan 0.000 0.478 153 Y N 1.282 121.666 120.300 0.139 0.000 2.395 153 Y HA -0.020 4.530 4.550 0.001 0.000 0.293 153 Y C 2.456 178.415 175.900 0.098 0.000 1.123 153 Y CA 0.537 58.679 58.100 0.070 0.000 1.227 153 Y CB -0.047 38.413 38.460 -0.001 0.000 1.012 153 Y HN -0.037 nan 8.280 nan 0.000 0.552 154 E N 0.689 121.047 120.200 0.265 0.000 2.047 154 E HA -0.175 4.175 4.350 0.001 0.000 0.191 154 E C 2.110 178.816 176.600 0.176 0.000 0.987 154 E CA 1.106 57.621 56.400 0.192 0.000 0.799 154 E CB -0.240 29.564 29.700 0.174 0.000 0.752 154 E HN 0.435 nan 8.360 nan 0.000 0.449 155 I N 0.765 121.470 120.570 0.224 0.000 2.185 155 I HA -0.314 3.856 4.170 0.001 0.000 0.246 155 I C 2.402 178.643 176.117 0.207 0.000 1.088 155 I CA 0.942 62.407 61.300 0.274 0.000 1.347 155 I CB -0.184 38.077 38.000 0.435 0.000 1.041 155 I HN 0.091 nan 8.210 nan 0.000 0.415 156 V N -0.344 119.649 119.914 0.132 0.000 2.343 156 V HA -0.271 3.850 4.120 0.001 0.000 0.247 156 V C 2.490 178.632 176.094 0.080 0.000 1.051 156 V CA 2.042 64.382 62.300 0.067 0.000 1.036 156 V CB -0.377 31.443 31.823 -0.005 0.000 0.654 156 V HN 0.363 nan 8.190 nan 0.000 0.451 157 S N -0.076 115.679 115.700 0.091 0.000 2.382 157 S HA -0.182 4.288 4.470 0.001 0.000 0.228 157 S C 1.774 176.396 174.600 0.038 0.000 1.027 157 S CA 1.744 59.978 58.200 0.057 0.000 0.991 157 S CB -0.493 62.742 63.200 0.059 0.000 0.823 157 S HN 0.723 nan 8.310 nan 0.000 0.469 158 N N 1.039 119.770 118.700 0.053 0.000 2.084 158 N HA -0.029 4.712 4.740 0.001 0.000 0.190 158 N C 1.685 177.213 175.510 0.030 0.000 1.030 158 N CA 1.108 54.169 53.050 0.018 0.000 0.849 158 N CB -0.271 38.231 38.487 0.025 0.000 1.012 158 N HN 0.269 nan 8.380 nan 0.000 0.423 159 L N 1.178 122.456 121.223 0.091 0.000 2.042 159 L HA -0.172 4.169 4.340 0.001 0.000 0.210 159 L C 2.155 179.082 176.870 0.095 0.000 1.076 159 L CA 0.992 55.908 54.840 0.127 0.000 0.749 159 L CB -0.504 41.651 42.059 0.159 0.000 0.893 159 L HN 0.261 nan 8.230 nan 0.000 0.432 160 L N -0.186 121.078 121.223 0.069 0.000 2.349 160 L HA -0.212 4.128 4.340 0.001 0.000 0.220 160 L C 1.955 178.858 176.870 0.054 0.000 1.130 160 L CA 0.927 55.809 54.840 0.069 0.000 0.791 160 L CB -0.489 41.599 42.059 0.049 0.000 0.918 160 L HN 0.378 nan 8.230 nan 0.000 0.444 161 N N -0.544 118.171 118.700 0.025 0.000 2.409 161 N HA -0.065 4.676 4.740 0.001 0.000 0.174 161 N C 0.938 176.455 175.510 0.011 0.000 1.037 161 N CA 0.591 53.640 53.050 -0.003 0.000 0.898 161 N CB 0.610 39.064 38.487 -0.056 0.000 1.010 161 N HN 0.152 nan 8.380 nan 0.000 0.445 162 V N -1.665 118.256 119.914 0.012 0.000 2.915 162 V HA 0.538 4.659 4.120 0.001 0.000 0.364 162 V C -0.589 175.657 176.094 0.253 0.000 1.354 162 V CA -0.495 61.806 62.300 0.001 0.000 1.213 162 V CB 0.109 31.708 31.823 -0.374 0.000 1.268 162 V HN -0.048 nan 8.190 nan 0.000 0.557 163 L N 0.683 122.039 121.223 0.222 0.000 2.556 163 L HA 0.792 5.132 4.340 0.001 0.000 0.257 163 L C -2.792 174.176 176.870 0.164 0.000 0.955 163 L CA -1.382 53.595 54.840 0.227 0.000 0.850 163 L CB 2.540 44.725 42.059 0.210 0.000 1.398 163 L HN -0.008 nan 8.230 nan 0.000 0.412 164 P HA 0.072 nan 4.420 nan 0.000 0.268 164 P C -0.005 177.377 177.300 0.137 0.000 1.208 164 P CA 0.093 63.272 63.100 0.131 0.000 0.777 164 P CB 0.305 32.066 31.700 0.103 0.000 0.875 165 Y N 2.379 122.705 120.300 0.043 0.000 2.114 165 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 165 Y C 2.285 178.209 175.900 0.040 0.000 1.165 165 Y CA 2.149 60.271 58.100 0.036 0.000 1.148 165 Y CB -0.465 38.012 38.460 0.028 0.000 0.972 165 Y HN 0.375 nan 8.280 nan 0.000 0.504 166 E N 0.527 120.718 120.200 -0.015 0.000 2.130 166 E HA -0.233 4.117 4.350 0.001 0.000 0.196 166 E C 1.878 178.400 176.600 -0.130 0.000 0.998 166 E CA 2.089 58.431 56.400 -0.096 0.000 0.806 166 E CB -0.197 29.515 29.700 0.020 0.000 0.738 166 E HN 0.714 nan 8.360 nan 0.000 0.459 167 E N -1.090 119.068 120.200 -0.071 0.000 2.158 167 E HA -0.067 4.284 4.350 0.001 0.000 0.191 167 E C 1.927 178.484 176.600 -0.072 0.000 0.982 167 E CA 1.028 57.401 56.400 -0.045 0.000 0.823 167 E CB 0.258 29.963 29.700 0.009 0.000 0.766 167 E HN 0.144 nan 8.360 nan 0.000 0.468 168 V N 0.365 120.210 119.914 -0.115 0.000 2.878 168 V HA -0.136 3.985 4.120 0.001 0.000 0.250 168 V C 2.264 178.226 176.094 -0.220 0.000 1.075 168 V CA 1.165 63.395 62.300 -0.116 0.000 1.096 168 V CB 0.044 31.832 31.823 -0.059 0.000 0.724 168 V HN 0.205 nan 8.190 nan 0.000 0.467 169 S N 1.438 116.881 115.700 -0.428 0.000 2.365 169 S HA -0.257 4.213 4.470 0.001 0.000 0.225 169 S C 2.361 176.828 174.600 -0.222 0.000 1.039 169 S CA 2.409 60.330 58.200 -0.465 0.000 1.033 169 S CB -0.382 62.381 63.200 -0.728 0.000 0.887 169 S HN 0.826 nan 8.310 nan 0.000 0.447 170 S N 0.957 116.549 115.700 -0.180 0.000 2.399 170 S HA 0.007 4.478 4.470 0.001 0.000 0.231 170 S C 1.821 176.345 174.600 -0.126 0.000 1.022 170 S CA 1.224 59.349 58.200 -0.124 0.000 0.983 170 S CB -0.743 62.405 63.200 -0.086 0.000 0.803 170 S HN 0.627 nan 8.310 nan 0.000 0.480 171 I N 1.065 121.543 120.570 -0.153 0.000 2.439 171 I HA -0.075 4.095 4.170 0.001 0.000 0.251 171 I C 2.301 178.236 176.117 -0.303 0.000 1.139 171 I CA 0.963 62.118 61.300 -0.241 0.000 1.438 171 I CB -0.353 37.487 38.000 -0.266 0.000 1.085 171 I HN 0.309 nan 8.210 nan 0.000 0.427 172 I N 0.521 120.988 120.570 -0.172 0.000 2.094 172 I HA -0.252 3.918 4.170 0.001 0.000 0.234 172 I C 2.503 178.630 176.117 0.016 0.000 1.063 172 I CA 0.972 62.240 61.300 -0.052 0.000 1.328 172 I CB -0.532 37.546 38.000 0.130 0.000 1.058 172 I HN 0.091 nan 8.210 nan 0.000 0.400 173 K N 0.612 121.031 120.400 0.030 0.000 2.067 173 K HA -0.198 4.123 4.320 0.001 0.000 0.226 173 K C -1.226 175.410 176.600 0.060 0.000 1.046 173 K CA 1.486 57.793 56.287 0.034 0.000 0.967 173 K CB -2.737 29.695 32.500 -0.113 0.000 0.749 173 K HN 0.379 nan 8.250 nan 0.000 0.456 177 P HA 0.339 nan 4.420 nan 0.000 0.274 177 P C -0.692 176.736 177.300 0.213 0.000 1.246 177 P CA -0.205 63.020 63.100 0.208 0.000 0.795 177 P CB 1.011 32.643 31.700 -0.112 0.000 1.006 178 I N 1.660 122.410 120.570 0.300 0.000 2.474 178 I HA -0.011 4.159 4.170 0.001 0.000 0.287 178 I C 1.635 177.917 176.117 0.275 0.000 1.048 178 I CA -0.167 61.277 61.300 0.240 0.000 1.383 178 I CB 1.233 39.361 38.000 0.214 0.000 1.412 178 I HN 0.267 nan 8.210 nan 0.000 0.531 179 V N 1.559 121.601 119.914 0.212 0.000 3.307 179 V HA 0.394 4.514 4.120 0.001 0.000 0.244 179 V C 0.287 176.418 176.094 0.061 0.000 1.196 179 V CA 0.608 63.007 62.300 0.164 0.000 1.132 179 V CB 0.758 32.663 31.823 0.138 0.000 0.875 179 V HN 0.667 nan 8.190 nan 0.000 0.468 180 D N 0.566 120.987 120.400 0.035 0.000 2.756 180 D HA 0.483 5.123 4.640 0.001 0.000 0.226 180 D C -1.029 175.071 176.300 -0.332 0.000 1.186 180 D CA 0.065 53.948 54.000 -0.195 0.000 0.845 180 D CB 2.406 42.997 40.800 -0.349 0.000 1.610 180 D HN 0.284 nan 8.370 nan 0.000 0.465 181 S N 0.549 115.993 115.700 -0.427 0.000 2.610 181 S HA 0.464 4.934 4.470 0.001 0.000 0.273 181 S C -0.433 173.679 174.600 -0.814 0.000 1.274 181 S CA -0.209 57.790 58.200 -0.336 0.000 1.023 181 S CB 0.267 63.375 63.200 -0.153 0.000 0.962 181 S HN 0.343 nan 8.310 nan 0.000 0.523 182 F N 2.199 121.972 119.950 -0.295 0.000 2.777 182 F HA 0.515 5.042 4.527 0.000 0.000 0.361 182 F C 0.784 176.566 175.800 -0.031 0.000 1.254 182 F CA 0.371 58.191 58.000 -0.300 0.000 1.181 182 F CB 0.814 39.394 39.000 -0.699 0.000 1.082 182 F HN 1.008 nan 8.300 nan 0.000 0.510 183 G N 0.284 109.176 108.800 0.153 0.000 2.576 183 G HA2 -0.134 3.826 3.960 0.001 0.000 0.686 183 G HA3 -0.134 3.826 3.960 0.001 0.000 0.686 183 G C 0.411 175.441 174.900 0.216 0.000 1.242 183 G CA -0.937 44.288 45.100 0.208 0.000 0.819 183 G HN 0.106 nan 8.290 nan 0.000 0.655 184 K N -0.224 120.278 120.400 0.170 0.000 2.160 184 K HA -0.150 4.171 4.320 0.001 0.000 0.206 184 K C 1.785 178.470 176.600 0.142 0.000 1.047 184 K CA 1.969 58.336 56.287 0.134 0.000 0.930 184 K CB -0.083 32.480 32.500 0.105 0.000 0.720 184 K HN 0.526 nan 8.250 nan 0.000 0.450 185 D N 0.080 120.576 120.400 0.159 0.000 2.097 185 D HA -0.179 4.462 4.640 0.001 0.000 0.195 185 D C 1.751 178.164 176.300 0.188 0.000 0.989 185 D CA 1.100 55.188 54.000 0.147 0.000 0.827 185 D CB -0.427 40.452 40.800 0.132 0.000 0.966 185 D HN 0.220 nan 8.370 nan 0.000 0.456 186 Y N 1.874 122.241 120.300 0.112 0.000 2.181 186 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 186 Y C 1.589 177.524 175.900 0.057 0.000 1.146 186 Y CA 1.630 59.796 58.100 0.111 0.000 1.164 186 Y CB -0.100 38.474 38.460 0.190 0.000 0.982 186 Y HN -0.162 nan 8.280 nan 0.000 0.515 187 D N 0.457 121.004 120.400 0.245 0.000 2.104 187 D HA -0.236 4.404 4.640 0.001 0.000 0.194 187 D C 2.359 178.692 176.300 0.055 0.000 0.994 187 D CA 1.355 55.430 54.000 0.126 0.000 0.830 187 D CB -0.691 40.189 40.800 0.133 0.000 0.959 187 D HN 0.352 nan 8.370 nan 0.000 0.452 188 L N 1.063 122.333 121.223 0.078 0.000 2.042 188 L HA -0.167 4.174 4.340 0.001 0.000 0.210 188 L C 1.840 178.785 176.870 0.125 0.000 1.076 188 L CA 1.731 56.630 54.840 0.100 0.000 0.749 188 L CB -0.923 41.179 42.059 0.071 0.000 0.893 188 L HN 0.088 nan 8.230 nan 0.000 0.432 189 T N 0.847 115.422 114.554 0.035 0.000 2.770 189 T HA -0.149 4.201 4.350 0.001 0.000 0.263 189 T C 1.897 176.585 174.700 -0.021 0.000 1.039 189 T CA 1.574 63.694 62.100 0.032 0.000 1.142 189 T CB -0.406 68.471 68.868 0.014 0.000 0.868 189 T HN 0.597 nan 8.240 nan 0.000 0.435 190 I N -0.223 120.166 120.570 -0.303 0.000 2.700 190 I HA -0.112 4.058 4.170 0.001 0.000 0.261 190 I C 2.254 178.451 176.117 0.133 0.000 1.219 190 I CA 1.369 62.476 61.300 -0.323 0.000 1.463 190 I CB -0.482 37.126 38.000 -0.653 0.000 1.092 190 I HN 0.180 nan 8.210 nan 0.000 0.452 191 Q N 1.009 120.910 119.800 0.167 0.000 2.165 191 Q HA -0.060 4.281 4.340 0.001 0.000 0.197 191 Q C 2.206 178.309 176.000 0.172 0.000 0.952 191 Q CA 1.826 57.811 55.803 0.303 0.000 0.848 191 Q CB 0.137 29.160 28.738 0.474 0.000 0.931 191 Q HN 0.535 nan 8.270 nan 0.000 0.470 192 T N 0.449 115.125 114.554 0.203 0.000 2.759 192 T HA -0.133 4.217 4.350 0.001 0.000 0.269 192 T C 1.925 176.586 174.700 -0.066 0.000 1.042 192 T CA 1.219 63.320 62.100 0.003 0.000 1.140 192 T CB -0.245 68.720 68.868 0.161 0.000 0.864 192 T HN 0.038 nan 8.240 nan 0.000 0.455 193 V N 1.691 121.650 119.914 0.074 0.000 2.287 193 V HA -0.169 3.951 4.120 0.001 0.000 0.248 193 V C 2.505 178.550 176.094 -0.080 0.000 1.053 193 V CA 1.596 63.941 62.300 0.074 0.000 1.027 193 V CB -0.742 31.264 31.823 0.305 0.000 0.646 193 V HN 0.458 nan 8.190 nan 0.000 0.447 194 L N -0.316 120.874 121.223 -0.055 0.000 1.989 194 L HA -0.207 4.134 4.340 0.001 0.000 0.211 194 L C 2.699 179.391 176.870 -0.297 0.000 1.071 194 L CA 1.899 56.648 54.840 -0.151 0.000 0.749 194 L CB -0.878 41.186 42.059 0.009 0.000 0.890 194 L HN 0.272 nan 8.230 nan 0.000 0.431 195 K N 0.538 120.729 120.400 -0.350 0.000 2.032 195 K HA -0.184 4.136 4.320 0.001 0.000 0.209 195 K C 1.858 178.236 176.600 -0.370 0.000 1.048 195 K CA 1.643 57.657 56.287 -0.456 0.000 0.927 195 K CB -0.227 31.815 32.500 -0.765 0.000 0.712 195 K HN 0.325 nan 8.250 nan 0.000 0.441 196 N N 0.760 119.266 118.700 -0.324 0.000 2.188 196 N HA -0.118 4.623 4.740 0.001 0.000 0.184 196 N C 1.721 177.068 175.510 -0.272 0.000 1.018 196 N CA 1.314 54.217 53.050 -0.246 0.000 0.858 196 N CB -0.326 38.062 38.487 -0.164 0.000 0.989 196 N HN 0.268 nan 8.380 nan 0.000 0.426 197 A N 0.942 123.525 122.820 -0.395 0.000 1.898 197 A HA -0.059 4.261 4.320 0.001 0.000 0.216 197 A C 2.195 179.402 177.584 -0.629 0.000 1.181 197 A CA 0.844 52.525 52.037 -0.593 0.000 0.620 197 A CB -0.641 17.632 19.000 -1.211 0.000 0.819 197 A HN 0.210 nan 8.150 nan 0.000 0.442 198 L N -0.161 120.731 121.223 -0.551 0.000 2.093 198 L HA -0.087 4.253 4.340 0.001 0.000 0.208 198 L C 2.415 179.159 176.870 -0.210 0.000 1.085 198 L CA 2.651 57.319 54.840 -0.287 0.000 0.755 198 L CB -1.100 40.837 42.059 -0.203 0.000 0.904 198 L HN 0.368 nan 8.230 nan 0.000 0.435 199 T N -0.076 114.348 114.554 -0.217 0.000 2.684 199 T HA -0.179 4.171 4.350 0.001 0.000 0.267 199 T C 1.974 176.582 174.700 -0.154 0.000 1.036 199 T CA 2.117 64.124 62.100 -0.155 0.000 1.148 199 T CB -0.304 68.472 68.868 -0.154 0.000 0.863 199 T HN 0.323 nan 8.240 nan 0.000 0.436 200 I N 0.897 121.348 120.570 -0.197 0.000 2.286 200 I HA -0.167 4.004 4.170 0.001 0.000 0.248 200 I C 2.690 178.644 176.117 -0.273 0.000 1.115 200 I CA 0.781 61.952 61.300 -0.214 0.000 1.392 200 I CB -0.331 37.536 38.000 -0.223 0.000 1.065 200 I HN 0.187 nan 8.210 nan 0.000 0.418 201 S N 0.731 116.253 115.700 -0.296 0.000 2.354 201 S HA -0.080 4.390 4.470 0.001 0.000 0.219 201 S C 1.266 175.802 174.600 -0.107 0.000 1.035 201 S CA 0.648 58.715 58.200 -0.222 0.000 1.037 201 S CB -0.148 63.014 63.200 -0.063 0.000 0.956 201 S HN 0.109 nan 8.310 nan 0.000 0.428 205 R N 0.986 121.471 120.500 -0.025 0.000 3.484 205 R HA -0.203 4.138 4.340 0.001 0.000 0.260 205 R C -0.520 175.777 176.300 -0.004 0.000 1.053 205 R CA 0.463 56.555 56.100 -0.013 0.000 0.703 205 R CB -1.427 28.864 30.300 -0.015 0.000 1.089 205 R HN 0.157 nan 8.270 nan 0.000 0.459 206 N N 1.256 119.953 118.700 -0.005 0.000 3.034 206 N HA 0.047 4.788 4.740 0.001 0.000 0.265 206 N C 1.278 176.831 175.510 0.072 0.000 1.166 206 N CA -0.055 53.004 53.050 0.014 0.000 1.081 206 N CB 0.252 38.724 38.487 -0.026 0.000 1.378 206 N HN 0.384 nan 8.380 nan 0.000 0.520 207 L N 1.374 122.654 121.223 0.094 0.000 2.187 207 L HA -0.220 4.120 4.340 0.001 0.000 0.213 207 L C 2.340 179.385 176.870 0.292 0.000 1.100 207 L CA 1.227 56.199 54.840 0.219 0.000 0.765 207 L CB -0.274 41.828 42.059 0.071 0.000 0.904 207 L HN 0.455 nan 8.230 nan 0.000 0.437 208 K N -0.300 120.192 120.400 0.153 0.000 2.098 208 K HA -0.090 4.230 4.320 0.001 0.000 0.203 208 K C 1.832 178.486 176.600 0.090 0.000 1.051 208 K CA 0.717 57.076 56.287 0.119 0.000 0.957 208 K CB -0.069 32.471 32.500 0.067 0.000 0.738 208 K HN 0.098 nan 8.250 nan 0.000 0.447 209 E N 1.285 121.540 120.200 0.092 0.000 2.051 209 E HA -0.151 4.200 4.350 0.001 0.000 0.192 209 E C 2.216 178.922 176.600 0.176 0.000 0.991 209 E CA 1.329 57.797 56.400 0.112 0.000 0.799 209 E CB -0.353 29.453 29.700 0.176 0.000 0.748 209 E HN 0.489 nan 8.360 nan 0.000 0.449 210 A N 1.440 124.354 122.820 0.156 0.000 1.884 210 A HA -0.306 4.014 4.320 0.001 0.000 0.219 210 A C 2.184 179.731 177.584 -0.062 0.000 1.197 210 A CA 2.216 54.319 52.037 0.110 0.000 0.637 210 A CB -0.769 18.313 19.000 0.135 0.000 0.827 210 A HN 0.295 nan 8.150 nan 0.000 0.450 211 Q N -2.320 117.364 119.800 -0.194 0.000 2.224 211 Q HA -0.199 4.141 4.340 0.001 0.000 0.203 211 Q C 1.833 177.745 176.000 -0.146 0.000 0.970 211 Q CA 1.562 57.156 55.803 -0.348 0.000 0.865 211 Q CB -0.296 28.252 28.738 -0.316 0.000 0.922 211 Q HN 0.781 nan 8.270 nan 0.000 0.445 212 Y N 0.171 120.345 120.300 -0.209 0.000 2.053 212 Y HA -0.347 4.203 4.550 0.001 0.000 0.277 212 Y C 1.493 177.206 175.900 -0.311 0.000 1.159 212 Y CA 2.164 60.086 58.100 -0.296 0.000 1.125 212 Y CB -0.784 37.398 38.460 -0.463 0.000 0.969 212 Y HN 0.172 nan 8.280 nan 0.000 0.492 213 Y N 0.041 120.235 120.300 -0.176 0.000 2.128 213 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 213 Y C 2.660 178.432 175.900 -0.213 0.000 1.154 213 Y CA 1.881 59.815 58.100 -0.276 0.000 1.149 213 Y CB -0.999 37.381 38.460 -0.133 0.000 0.976 213 Y HN 0.148 nan 8.280 nan 0.000 0.505 214 I N 0.174 120.723 120.570 -0.036 0.000 2.194 214 I HA -0.409 3.761 4.170 0.001 0.000 0.246 214 I C 1.875 177.989 176.117 -0.006 0.000 1.093 214 I CA 1.900 63.174 61.300 -0.042 0.000 1.355 214 I CB -0.511 37.388 38.000 -0.168 0.000 1.046 214 I HN 0.394 nan 8.210 nan 0.000 0.413 215 N N -0.202 118.433 118.700 -0.108 0.000 2.135 215 N HA -0.187 4.553 4.740 0.001 0.000 0.186 215 N C 1.863 177.325 175.510 -0.080 0.000 1.027 215 N CA 0.706 53.700 53.050 -0.092 0.000 0.849 215 N CB -0.004 38.401 38.487 -0.136 0.000 1.002 215 N HN 0.276 nan 8.380 nan 0.000 0.425 216 Q N 0.673 120.334 119.800 -0.231 0.000 2.077 216 Q HA -0.199 4.141 4.340 0.001 0.000 0.206 216 Q C 1.874 177.904 176.000 0.050 0.000 0.989 216 Q CA 1.327 57.026 55.803 -0.173 0.000 0.853 216 Q CB -0.761 27.709 28.738 -0.446 0.000 0.907 216 Q HN 0.398 nan 8.270 nan 0.000 0.418 217 F N 2.266 122.174 119.950 -0.070 0.000 2.046 217 F HA -0.203 4.324 4.527 0.000 0.000 0.297 217 F C 2.098 177.911 175.800 0.020 0.000 1.123 217 F CA 1.651 59.648 58.000 -0.005 0.000 1.199 217 F CB -0.165 38.825 39.000 -0.016 0.000 0.972 217 F HN 0.041 nan 8.300 nan 0.000 0.474 218 E N -0.646 119.562 120.200 0.013 0.000 2.219 218 E HA -0.304 4.047 4.350 0.001 0.000 0.198 218 E C 2.034 178.577 176.600 -0.095 0.000 0.998 218 E CA 1.602 57.956 56.400 -0.078 0.000 0.818 218 E CB -0.854 28.867 29.700 0.034 0.000 0.741 218 E HN 0.657 nan 8.360 nan 0.000 0.477 219 H N 0.582 119.583 119.070 -0.114 0.000 2.389 219 H HA 0.039 4.595 4.556 0.001 0.000 0.299 219 H C 2.132 177.399 175.328 -0.101 0.000 1.081 219 H CA 1.096 57.095 56.048 -0.082 0.000 1.345 219 H CB -0.274 29.461 29.762 -0.045 0.000 1.393 219 H HN 0.042 nan 8.280 nan 0.000 0.520 220 L N 0.334 121.427 121.223 -0.217 0.000 2.129 220 L HA -0.211 4.129 4.340 0.001 0.000 0.212 220 L C 2.225 178.909 176.870 -0.309 0.000 1.087 220 L CA 1.592 56.277 54.840 -0.257 0.000 0.757 220 L CB -0.349 41.581 42.059 -0.216 0.000 0.896 220 L HN 0.330 nan 8.230 nan 0.000 0.434 221 K N -0.596 119.601 120.400 -0.338 0.000 2.360 221 K HA -0.116 4.204 4.320 0.001 0.000 0.201 221 K C 1.664 178.142 176.600 -0.204 0.000 1.046 221 K CA 1.576 57.708 56.287 -0.259 0.000 0.945 221 K CB -0.161 32.198 32.500 -0.235 0.000 0.750 221 K HN 0.448 nan 8.250 nan 0.000 0.464 222 T N -1.751 112.650 114.554 -0.255 0.000 3.163 222 T HA 0.255 4.606 4.350 0.001 0.000 0.252 222 T C 0.531 175.104 174.700 -0.212 0.000 1.056 222 T CA -0.336 61.639 62.100 -0.209 0.000 0.947 222 T CB -0.170 68.580 68.868 -0.196 0.000 1.016 222 T HN -0.077 nan 8.240 nan 0.000 0.554 223 I N 1.810 122.245 120.570 -0.225 0.000 2.440 223 I HA 0.303 4.473 4.170 0.001 0.000 0.294 223 I C 0.477 176.521 176.117 -0.123 0.000 0.995 223 I CA -1.110 60.088 61.300 -0.171 0.000 1.306 223 I CB 1.463 39.366 38.000 -0.162 0.000 1.407 223 I HN 0.064 nan 8.210 nan 0.000 0.501 224 K N 6.652 126.987 120.400 -0.108 0.000 2.419 224 K HA -0.001 4.319 4.320 0.001 0.000 0.282 224 K C 0.152 176.694 176.600 -0.096 0.000 1.056 224 K CA 0.314 56.545 56.287 -0.094 0.000 1.035 224 K CB 0.076 32.522 32.500 -0.089 0.000 0.921 224 K HN 0.688 nan 8.250 nan 0.000 0.472 225 N N 1.575 120.229 118.700 -0.078 0.000 2.850 225 N HA -0.250 4.490 4.740 0.001 0.000 0.249 225 N C -0.179 175.299 175.510 -0.053 0.000 1.060 225 N CA 0.723 53.734 53.050 -0.065 0.000 0.825 225 N CB -1.297 37.147 38.487 -0.072 0.000 1.132 225 N HN 0.515 nan 8.380 nan 0.000 0.564 226 I N 1.283 121.817 120.570 -0.061 0.000 2.634 226 I HA 0.050 4.221 4.170 0.001 0.000 0.284 226 I C 0.337 176.437 176.117 -0.028 0.000 1.124 226 I CA 0.459 61.736 61.300 -0.039 0.000 1.417 226 I CB 0.884 38.845 38.000 -0.066 0.000 1.396 226 I HN 0.040 nan 8.210 nan 0.000 0.571 227 S N 7.954 123.655 115.700 0.002 0.000 2.505 227 S HA 0.455 4.925 4.470 0.001 0.000 0.280 227 S C -0.294 174.312 174.600 0.010 0.000 1.197 227 S CA -0.630 57.570 58.200 0.001 0.000 1.138 227 S CB -0.146 63.064 63.200 0.017 0.000 1.010 227 S HN 0.332 nan 8.310 nan 0.000 0.480 228 I N 3.926 124.492 120.570 -0.007 0.000 2.598 228 I HA 0.066 4.236 4.170 0.001 0.000 0.284 228 I C 0.977 177.122 176.117 0.047 0.000 1.140 228 I CA -0.142 61.176 61.300 0.030 0.000 1.420 228 I CB -0.120 37.874 38.000 -0.010 0.000 1.387 228 I HN 0.504 nan 8.210 nan 0.000 0.553 229 N N 5.455 124.206 118.700 0.087 0.000 2.416 229 N HA 0.029 4.769 4.740 0.001 0.000 0.265 229 N C 1.239 176.762 175.510 0.021 0.000 1.195 229 N CA 0.362 53.389 53.050 -0.039 0.000 0.943 229 N CB 1.289 39.611 38.487 -0.274 0.000 1.115 229 N HN 0.794 nan 8.380 nan 0.000 0.481 230 G N 3.663 112.407 108.800 -0.093 0.000 2.469 230 G HA2 -0.300 3.660 3.960 0.001 0.000 0.219 230 G HA3 -0.300 3.660 3.960 0.001 0.000 0.219 230 G C 0.892 175.785 174.900 -0.012 0.000 1.150 230 G CA 0.879 45.917 45.100 -0.103 0.000 0.763 230 G HN 0.652 nan 8.290 nan 0.000 0.561 231 Y N -0.215 120.131 120.300 0.077 0.000 2.145 231 Y HA -0.068 4.482 4.550 0.000 0.000 0.286 231 Y C 2.678 178.777 175.900 0.332 0.000 1.145 231 Y CA 0.878 59.098 58.100 0.201 0.000 1.148 231 Y CB -0.952 37.592 38.460 0.141 0.000 0.981 231 Y HN 0.333 nan 8.280 nan 0.000 0.507 232 Y N -0.363 120.092 120.300 0.258 0.000 2.145 232 Y HA -0.313 4.237 4.550 0.001 0.000 0.286 232 Y C 2.427 178.337 175.900 0.017 0.000 1.145 232 Y CA 0.694 58.852 58.100 0.098 0.000 1.148 232 Y CB -0.296 38.211 38.460 0.079 0.000 0.981 232 Y HN 0.130 nan 8.280 nan 0.000 0.507 233 D N 0.565 121.169 120.400 0.339 0.000 2.158 233 D HA -0.190 4.450 4.640 0.001 0.000 0.197 233 D C 1.907 178.321 176.300 0.188 0.000 0.995 233 D CA 0.930 55.122 54.000 0.320 0.000 0.846 233 D CB -0.176 40.827 40.800 0.338 0.000 0.941 233 D HN 0.153 nan 8.370 nan 0.000 0.456 234 L N 0.668 122.020 121.223 0.215 0.000 2.049 234 L HA 0.030 4.371 4.340 0.001 0.000 0.203 234 L C 2.245 179.300 176.870 0.308 0.000 1.074 234 L CA 1.762 56.717 54.840 0.191 0.000 0.749 234 L CB -0.835 41.275 42.059 0.085 0.000 0.907 234 L HN 0.081 nan 8.230 nan 0.000 0.439 235 E N -0.523 119.931 120.200 0.423 0.000 2.110 235 E HA -0.220 4.130 4.350 0.001 0.000 0.193 235 E C 2.267 178.963 176.600 0.160 0.000 0.988 235 E CA 1.392 57.975 56.400 0.306 0.000 0.804 235 E CB -0.153 29.613 29.700 0.110 0.000 0.745 235 E HN 0.566 nan 8.360 nan 0.000 0.458 236 I N 1.411 121.962 120.570 -0.031 0.000 2.394 236 I HA -0.214 3.957 4.170 0.001 0.000 0.251 236 I C 2.435 178.508 176.117 -0.074 0.000 1.136 236 I CA 0.585 61.767 61.300 -0.196 0.000 1.425 236 I CB -0.311 37.303 38.000 -0.643 0.000 1.079 236 I HN 0.227 nan 8.210 nan 0.000 0.425 237 N N 0.350 119.065 118.700 0.025 0.000 2.494 237 N HA -0.208 4.532 4.740 0.001 0.000 0.182 237 N C 1.800 177.359 175.510 0.081 0.000 1.076 237 N CA 0.814 53.901 53.050 0.062 0.000 0.908 237 N CB 0.185 38.729 38.487 0.095 0.000 0.967 237 N HN 0.481 nan 8.380 nan 0.000 0.449 238 Y N 0.712 121.023 120.300 0.018 0.000 2.269 238 Y HA 0.107 4.657 4.550 0.001 0.000 0.294 238 Y C 1.990 177.879 175.900 -0.018 0.000 1.120 238 Y CA 0.890 58.996 58.100 0.011 0.000 1.159 238 Y CB -0.302 38.188 38.460 0.050 0.000 1.024 238 Y HN -0.075 nan 8.280 nan 0.000 0.532 239 L N 0.937 122.014 121.223 -0.243 0.000 2.376 239 L HA -0.116 4.224 4.340 0.001 0.000 0.219 239 L C 2.518 179.285 176.870 -0.172 0.000 1.133 239 L CA 1.231 55.888 54.840 -0.305 0.000 0.816 239 L CB -0.368 41.614 42.059 -0.129 0.000 0.933 239 L HN 0.225 nan 8.230 nan 0.000 0.449 240 K N -0.456 119.881 120.400 -0.105 0.000 2.137 240 K HA -0.119 4.201 4.320 0.001 0.000 0.202 240 K C 2.109 178.725 176.600 0.026 0.000 1.052 240 K CA 0.677 56.953 56.287 -0.020 0.000 0.961 240 K CB 0.220 32.718 32.500 -0.004 0.000 0.741 240 K HN 0.199 nan 8.250 nan 0.000 0.452 241 Q N 0.747 120.514 119.800 -0.055 0.000 2.079 241 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 241 Q C 2.127 178.088 176.000 -0.064 0.000 0.974 241 Q CA 0.909 56.683 55.803 -0.047 0.000 0.840 241 Q CB -0.085 28.605 28.738 -0.081 0.000 0.898 241 Q HN 0.351 nan 8.270 nan 0.000 0.430 242 I N 0.059 120.507 120.570 -0.204 0.000 2.179 242 I HA -0.273 3.898 4.170 0.001 0.000 0.242 242 I C 2.317 178.452 176.117 0.031 0.000 1.088 242 I CA 1.155 62.367 61.300 -0.147 0.000 1.357 242 I CB -1.301 36.500 38.000 -0.331 0.000 1.051 242 I HN 0.203 nan 8.210 nan 0.000 0.409 243 Y N 2.093 122.341 120.300 -0.088 0.000 2.151 243 Y HA -0.305 4.246 4.550 0.001 0.000 0.284 243 Y C 2.703 178.596 175.900 -0.011 0.000 1.166 243 Y CA 1.981 60.055 58.100 -0.044 0.000 1.163 243 Y CB -0.368 38.065 38.460 -0.045 0.000 0.974 243 Y HN 0.255 nan 8.280 nan 0.000 0.511 244 Q N -1.255 118.583 119.800 0.064 0.000 2.167 244 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 244 Q C 2.061 178.049 176.000 -0.020 0.000 0.970 244 Q CA 1.459 57.256 55.803 -0.011 0.000 0.855 244 Q CB -0.346 28.453 28.738 0.102 0.000 0.911 244 Q HN 0.590 nan 8.270 nan 0.000 0.438 245 F N 1.100 120.980 119.950 -0.117 0.000 2.084 245 F HA -0.126 4.402 4.527 0.001 0.000 0.296 245 F C 1.711 177.417 175.800 -0.156 0.000 1.111 245 F CA 1.138 59.072 58.000 -0.110 0.000 1.224 245 F CB -0.237 38.721 39.000 -0.070 0.000 0.991 245 F HN -0.059 nan 8.300 nan 0.000 0.471 246 L N -0.529 120.563 121.223 -0.217 0.000 2.187 246 L HA -0.220 4.120 4.340 0.001 0.000 0.213 246 L C 2.184 178.845 176.870 -0.349 0.000 1.100 246 L CA 1.641 56.288 54.840 -0.321 0.000 0.765 246 L CB -1.106 40.844 42.059 -0.182 0.000 0.904 246 L HN 0.211 nan 8.230 nan 0.000 0.437 247 T N -1.020 113.308 114.554 -0.376 0.000 2.978 247 T HA -0.061 4.289 4.350 0.001 0.000 0.262 247 T C 0.862 175.421 174.700 -0.236 0.000 1.063 247 T CA 1.337 63.228 62.100 -0.349 0.000 1.140 247 T CB 0.037 68.622 68.868 -0.472 0.000 0.886 247 T HN 0.559 nan 8.240 nan 0.000 0.470 248 D N -0.903 119.364 120.400 -0.222 0.000 2.969 248 D HA 0.009 4.650 4.640 0.001 0.000 0.317 248 D C -0.853 175.349 176.300 -0.164 0.000 1.650 248 D CA -0.375 53.531 54.000 -0.158 0.000 0.789 248 D CB 0.040 40.787 40.800 -0.089 0.000 1.277 248 D HN -0.102 nan 8.370 nan 0.000 0.463 249 K N 1.695 121.892 120.400 -0.338 0.000 4.789 249 K HA -0.211 4.109 4.320 0.001 0.000 0.290 249 K C -0.248 176.354 176.600 0.003 0.000 0.798 249 K CA 0.388 56.426 56.287 -0.415 0.000 0.860 249 K CB -1.603 30.679 32.500 -0.365 0.000 1.852 249 K HN 0.514 nan 8.250 nan 0.000 0.413 250 N N 2.726 121.541 118.700 0.191 0.000 2.426 250 N HA 0.114 4.854 4.740 0.001 0.000 0.275 250 N C 1.015 176.696 175.510 0.285 0.000 1.019 250 N CA -0.465 52.702 53.050 0.195 0.000 0.941 250 N CB 0.714 39.289 38.487 0.146 0.000 1.123 250 N HN 0.214 nan 8.380 nan 0.000 0.486 251 I N 3.000 123.685 120.570 0.191 0.000 2.315 251 I HA -0.173 3.997 4.170 0.001 0.000 0.248 251 I C 1.029 177.224 176.117 0.130 0.000 1.117 251 I CA 1.156 62.552 61.300 0.159 0.000 1.404 251 I CB -0.319 37.752 38.000 0.119 0.000 1.071 251 I HN 0.566 nan 8.210 nan 0.000 0.419 252 D N 0.091 120.557 120.400 0.109 0.000 2.117 252 D HA -0.118 4.522 4.640 0.001 0.000 0.198 252 D C 2.331 178.676 176.300 0.075 0.000 0.982 252 D CA 1.108 55.158 54.000 0.083 0.000 0.828 252 D CB 0.024 40.864 40.800 0.068 0.000 0.967 252 D HN 0.197 nan 8.370 nan 0.000 0.464 253 S N -0.109 115.647 115.700 0.093 0.000 2.370 253 S HA -0.203 4.267 4.470 0.001 0.000 0.226 253 S C 1.843 176.433 174.600 -0.015 0.000 1.033 253 S CA 0.738 58.977 58.200 0.066 0.000 1.011 253 S CB -0.358 62.918 63.200 0.126 0.000 0.852 253 S HN 0.347 nan 8.310 nan 0.000 0.457 254 Y N 1.899 122.087 120.300 -0.187 0.000 2.242 254 Y HA -0.033 4.517 4.550 0.001 0.000 0.291 254 Y C 1.875 177.662 175.900 -0.187 0.000 1.137 254 Y CA 1.148 59.000 58.100 -0.412 0.000 1.181 254 Y CB -0.264 37.748 38.460 -0.747 0.000 0.989 254 Y HN 0.154 nan 8.280 nan 0.000 0.527 255 L N -0.150 121.112 121.223 0.067 0.000 2.017 255 L HA -0.288 4.052 4.340 0.001 0.000 0.208 255 L C 2.204 179.075 176.870 0.001 0.000 1.073 255 L CA 1.429 56.305 54.840 0.060 0.000 0.745 255 L CB -0.757 41.348 42.059 0.077 0.000 0.894 255 L HN 0.257 nan 8.230 nan 0.000 0.432 256 N N 0.504 119.203 118.700 -0.001 0.000 2.036 256 N HA -0.212 4.529 4.740 0.001 0.000 0.195 256 N C 1.884 177.400 175.510 0.009 0.000 1.037 256 N CA 1.752 54.808 53.050 0.009 0.000 0.855 256 N CB -0.508 37.989 38.487 0.017 0.000 1.033 256 N HN 0.344 nan 8.380 nan 0.000 0.423 257 A N 0.987 123.776 122.820 -0.053 0.000 1.892 257 A HA -0.149 4.171 4.320 0.001 0.000 0.218 257 A C 2.585 180.207 177.584 0.063 0.000 1.188 257 A CA 1.885 53.938 52.037 0.026 0.000 0.631 257 A CB -0.947 17.906 19.000 -0.245 0.000 0.822 257 A HN 0.142 nan 8.150 nan 0.000 0.447 258 V N 0.742 120.598 119.914 -0.096 0.000 2.358 258 V HA -0.246 3.874 4.120 0.001 0.000 0.246 258 V C 2.459 178.574 176.094 0.036 0.000 1.047 258 V CA 2.282 64.559 62.300 -0.038 0.000 1.035 258 V CB -1.122 30.687 31.823 -0.025 0.000 0.658 258 V HN 0.764 nan 8.190 nan 0.000 0.452 259 N N 0.588 119.309 118.700 0.036 0.000 2.120 259 N HA -0.138 4.603 4.740 0.001 0.000 0.188 259 N C 1.631 177.165 175.510 0.039 0.000 1.024 259 N CA 1.738 54.813 53.050 0.042 0.000 0.852 259 N CB -0.296 38.210 38.487 0.032 0.000 1.003 259 N HN 0.481 nan 8.380 nan 0.000 0.424 260 I N 0.191 120.794 120.570 0.056 0.000 2.286 260 I HA -0.216 3.954 4.170 0.001 0.000 0.248 260 I C 2.036 178.202 176.117 0.082 0.000 1.115 260 I CA 0.781 62.106 61.300 0.042 0.000 1.392 260 I CB -0.211 37.867 38.000 0.131 0.000 1.065 260 I HN 0.203 nan 8.210 nan 0.000 0.418 261 I N 0.921 121.549 120.570 0.096 0.000 2.335 261 I HA -0.330 3.840 4.170 0.001 0.000 0.251 261 I C 2.219 178.464 176.117 0.214 0.000 1.129 261 I CA 1.514 62.873 61.300 0.098 0.000 1.402 261 I CB -0.384 37.576 38.000 -0.067 0.000 1.069 261 I HN 0.352 nan 8.210 nan 0.000 0.424 262 N N 0.982 119.763 118.700 0.135 0.000 2.216 262 N HA -0.133 4.607 4.740 0.001 0.000 0.183 262 N C 1.773 177.310 175.510 0.045 0.000 1.017 262 N CA 1.021 54.141 53.050 0.116 0.000 0.861 262 N CB 0.071 38.613 38.487 0.091 0.000 0.986 262 N HN 0.081 nan 8.380 nan 0.000 0.428 263 I N 0.244 120.801 120.570 -0.022 0.000 2.208 263 I HA -0.231 3.939 4.170 0.001 0.000 0.245 263 I C 1.390 177.434 176.117 -0.122 0.000 1.097 263 I CA 1.071 62.302 61.300 -0.116 0.000 1.363 263 I CB -1.266 36.594 38.000 -0.233 0.000 1.051 263 I HN 0.127 nan 8.210 nan 0.000 0.413 264 F N 1.192 121.148 119.950 0.009 0.000 2.250 264 F HA -0.191 4.336 4.527 0.000 0.000 0.301 264 F C 2.525 178.288 175.800 -0.063 0.000 1.077 264 F CA 1.387 59.385 58.000 -0.004 0.000 1.348 264 F CB -0.540 38.457 39.000 -0.006 0.000 1.040 264 F HN 0.098 nan 8.300 nan 0.000 0.509 265 K N 0.478 120.890 120.400 0.019 0.000 2.137 265 K HA -0.041 4.279 4.320 0.001 0.000 0.202 265 K C 2.105 178.625 176.600 -0.133 0.000 1.052 265 K CA 0.854 56.975 56.287 -0.277 0.000 0.961 265 K CB -0.122 32.006 32.500 -0.620 0.000 0.741 265 K HN 0.206 nan 8.250 nan 0.000 0.452 266 I N 2.065 122.595 120.570 -0.068 0.000 2.226 266 I HA -0.252 3.918 4.170 0.001 0.000 0.245 266 I C 2.204 178.307 176.117 -0.023 0.000 1.100 266 I CA 1.146 62.422 61.300 -0.040 0.000 1.374 266 I CB -0.240 37.743 38.000 -0.028 0.000 1.057 266 I HN 0.262 nan 8.210 nan 0.000 0.413 267 I N -1.304 119.260 120.570 -0.011 0.000 3.444 267 I HA 0.250 4.420 4.170 0.001 0.000 0.287 267 I C 1.411 177.548 176.117 0.033 0.000 1.302 267 I CA 0.780 62.092 61.300 0.019 0.000 1.368 267 I CB -0.416 37.610 38.000 0.044 0.000 1.048 267 I HN 0.325 nan 8.210 nan 0.000 0.487 268 G N 1.522 110.327 108.800 0.008 0.000 2.176 268 G HA2 -0.247 3.713 3.960 0.001 0.000 0.253 268 G HA3 -0.247 3.713 3.960 0.001 0.000 0.253 268 G C 0.193 175.093 174.900 0.001 0.000 0.979 268 G CA -0.117 44.983 45.100 0.000 0.000 0.641 268 G HN 0.378 nan 8.290 nan 0.000 0.530 269 K N 1.051 121.469 120.400 0.031 0.000 2.054 269 K HA 0.239 4.560 4.320 0.001 0.000 0.242 269 K C 1.296 177.885 176.600 -0.019 0.000 1.157 269 K CA 0.206 56.487 56.287 -0.010 0.000 1.079 269 K CB 0.988 33.521 32.500 0.056 0.000 1.331 269 K HN 0.537 nan 8.250 nan 0.000 0.317 270 E N 2.196 122.375 120.200 -0.036 0.000 2.012 270 E HA -0.207 4.143 4.350 0.001 0.000 0.197 270 E C 0.818 177.359 176.600 -0.099 0.000 1.007 270 E CA 1.807 58.194 56.400 -0.022 0.000 0.816 270 E CB 0.201 29.901 29.700 0.001 0.000 0.762 270 E HN 0.398 nan 8.360 nan 0.000 0.451 271 D N -0.093 120.222 120.400 -0.143 0.000 2.158 271 D HA -0.184 4.456 4.640 0.001 0.000 0.197 271 D C 2.127 178.265 176.300 -0.271 0.000 0.995 271 D CA 1.198 55.074 54.000 -0.207 0.000 0.846 271 D CB -0.179 40.520 40.800 -0.167 0.000 0.941 271 D HN 0.323 nan 8.370 nan 0.000 0.456 272 I N 0.383 120.777 120.570 -0.292 0.000 2.353 272 I HA -0.210 3.960 4.170 0.001 0.000 0.248 272 I C 2.493 178.338 176.117 -0.453 0.000 1.119 272 I CA 0.727 61.761 61.300 -0.444 0.000 1.417 272 I CB -0.278 37.322 38.000 -0.666 0.000 1.078 272 I HN 0.129 nan 8.210 nan 0.000 0.421 273 H N 1.683 120.532 119.070 -0.368 0.000 2.389 273 H HA -0.161 4.395 4.556 0.001 0.000 0.299 273 H C 2.354 177.499 175.328 -0.306 0.000 1.081 273 H CA 1.503 57.389 56.048 -0.270 0.000 1.345 273 H CB 0.126 29.807 29.762 -0.136 0.000 1.393 273 H HN 0.231 nan 8.280 nan 0.000 0.520 274 R N 0.159 120.383 120.500 -0.460 0.000 2.062 274 R HA -0.121 4.219 4.340 0.001 0.000 0.231 274 R C 2.766 178.793 176.300 -0.456 0.000 1.136 274 R CA 1.366 57.039 56.100 -0.711 0.000 0.948 274 R CB -0.318 29.427 30.300 -0.926 0.000 0.845 274 R HN 0.211 nan 8.270 nan 0.000 0.430 275 S N 0.368 115.830 115.700 -0.396 0.000 2.359 275 S HA -0.160 4.310 4.470 0.001 0.000 0.223 275 S C 1.910 176.297 174.600 -0.355 0.000 1.039 275 S CA 1.380 59.380 58.200 -0.333 0.000 1.042 275 S CB -0.210 62.801 63.200 -0.315 0.000 0.915 275 S HN 0.271 nan 8.310 nan 0.000 0.439 276 L N 1.097 122.053 121.223 -0.445 0.000 2.093 276 L HA 0.102 4.442 4.340 0.001 0.000 0.208 276 L C 2.617 179.248 176.870 -0.399 0.000 1.085 276 L CA 1.135 55.680 54.840 -0.491 0.000 0.755 276 L CB -1.201 40.429 42.059 -0.716 0.000 0.904 276 L HN 0.237 nan 8.230 nan 0.000 0.435 277 V N -0.547 119.114 119.914 -0.421 0.000 2.490 277 V HA -0.289 3.832 4.120 0.001 0.000 0.250 277 V C 2.584 178.477 176.094 -0.334 0.000 1.061 277 V CA 1.781 63.903 62.300 -0.297 0.000 1.064 277 V CB -0.130 31.560 31.823 -0.223 0.000 0.670 277 V HN 0.554 nan 8.190 nan 0.000 0.461 278 E N -0.579 119.346 120.200 -0.459 0.000 2.107 278 E HA -0.209 4.141 4.350 0.001 0.000 0.191 278 E C 2.127 178.466 176.600 -0.435 0.000 0.982 278 E CA 1.207 57.161 56.400 -0.743 0.000 0.809 278 E CB 0.013 29.383 29.700 -0.551 0.000 0.756 278 E HN 0.712 nan 8.360 nan 0.000 0.459 279 E N 0.432 120.472 120.200 -0.266 0.000 2.007 279 E HA -0.218 4.132 4.350 0.001 0.000 0.194 279 E C 2.186 178.750 176.600 -0.061 0.000 0.999 279 E CA 1.129 57.452 56.400 -0.128 0.000 0.811 279 E CB -0.207 29.460 29.700 -0.057 0.000 0.762 279 E HN 0.162 nan 8.360 nan 0.000 0.450 280 L N 1.189 122.398 121.223 -0.023 0.000 2.089 280 L HA -0.216 4.125 4.340 0.001 0.000 0.213 280 L C 2.217 179.103 176.870 0.028 0.000 1.079 280 L CA 1.931 56.785 54.840 0.023 0.000 0.758 280 L CB -0.757 41.305 42.059 0.004 0.000 0.891 280 L HN 0.088 nan 8.230 nan 0.000 0.433 281 T N -0.733 113.798 114.554 -0.038 0.000 2.788 281 T HA -0.166 4.184 4.350 0.001 0.000 0.268 281 T C 1.879 176.605 174.700 0.042 0.000 1.044 281 T CA 1.733 63.841 62.100 0.012 0.000 1.139 281 T CB -0.033 68.792 68.868 -0.073 0.000 0.867 281 T HN 0.410 nan 8.240 nan 0.000 0.454 282 K N 0.254 120.648 120.400 -0.010 0.000 2.098 282 K HA 0.144 4.465 4.320 0.001 0.000 0.203 282 K C 2.188 178.820 176.600 0.054 0.000 1.051 282 K CA 0.505 56.807 56.287 0.025 0.000 0.957 282 K CB -0.044 32.450 32.500 -0.011 0.000 0.738 282 K HN 0.174 nan 8.250 nan 0.000 0.447 283 I N 1.590 122.190 120.570 0.049 0.000 2.118 283 I HA -0.298 3.872 4.170 0.001 0.000 0.241 283 I C 2.159 178.358 176.117 0.137 0.000 1.070 283 I CA 1.554 62.898 61.300 0.074 0.000 1.327 283 I CB -1.048 36.990 38.000 0.063 0.000 1.034 283 I HN 0.082 nan 8.210 nan 0.000 0.405 284 S N 0.822 116.630 115.700 0.179 0.000 2.359 284 S HA -0.185 4.286 4.470 0.001 0.000 0.224 284 S C 2.239 176.988 174.600 0.247 0.000 1.035 284 S CA 1.469 59.829 58.200 0.267 0.000 1.018 284 S CB -0.426 62.953 63.200 0.299 0.000 0.876 284 S HN 0.571 nan 8.310 nan 0.000 0.448 285 A N 1.935 124.862 122.820 0.177 0.000 1.869 285 A HA -0.248 4.073 4.320 0.001 0.000 0.218 285 A C 1.980 179.645 177.584 0.135 0.000 1.203 285 A CA 2.027 54.151 52.037 0.146 0.000 0.638 285 A CB -0.725 18.341 19.000 0.110 0.000 0.831 285 A HN 0.512 nan 8.150 nan 0.000 0.450 286 K N -0.425 120.042 120.400 0.111 0.000 2.228 286 K HA -0.163 4.157 4.320 0.001 0.000 0.205 286 K C 1.001 177.664 176.600 0.105 0.000 1.045 286 K CA 1.422 57.762 56.287 0.087 0.000 0.931 286 K CB -0.088 32.450 32.500 0.063 0.000 0.727 286 K HN 0.467 nan 8.250 nan 0.000 0.458 287 E N 0.481 120.781 120.200 0.167 0.000 2.444 287 E HA 0.015 4.365 4.350 0.001 0.000 0.191 287 E C -0.282 176.524 176.600 0.344 0.000 1.041 287 E CA 0.084 56.615 56.400 0.218 0.000 0.883 287 E CB 0.560 30.384 29.700 0.207 0.000 1.024 287 E HN 0.077 nan 8.360 nan 0.000 0.470 288 K N -0.154 120.381 120.400 0.226 0.000 3.129 288 K HA -0.187 4.133 4.320 0.001 0.000 0.273 288 K C -0.452 176.203 176.600 0.092 0.000 1.123 288 K CA 0.613 56.976 56.287 0.127 0.000 0.800 288 K CB -2.432 30.096 32.500 0.046 0.000 1.238 288 K HN 0.105 nan 8.250 nan 0.000 0.492 289 F N -0.151 119.837 119.950 0.063 0.000 2.556 289 F HA 0.379 4.906 4.527 0.001 0.000 0.327 289 F C 0.963 176.791 175.800 0.047 0.000 1.059 289 F CA -0.510 57.518 58.000 0.046 0.000 0.953 289 F CB 1.789 40.831 39.000 0.071 0.000 1.227 289 F HN -0.231 nan 8.300 nan 0.000 0.478 290 T N 4.320 118.980 114.554 0.178 0.000 2.779 290 T HA 0.378 4.729 4.350 0.001 0.000 0.280 290 T C -2.477 172.327 174.700 0.173 0.000 0.987 290 T CA -1.232 60.951 62.100 0.139 0.000 0.966 290 T CB 1.213 70.120 68.868 0.065 0.000 0.933 290 T HN 0.238 nan 8.240 nan 0.000 0.442 291 P HA 0.268 nan 4.420 nan 0.000 0.272 291 P C -2.782 174.633 177.300 0.192 0.000 1.230 291 P CA -1.457 61.796 63.100 0.256 0.000 0.788 291 P CB -0.363 31.470 31.700 0.222 0.000 0.949 292 P HA -0.081 nan 4.420 nan 0.000 0.265 292 P C 1.255 178.624 177.300 0.114 0.000 1.187 292 P CA 0.125 63.316 63.100 0.152 0.000 0.766 292 P CB 0.254 32.056 31.700 0.170 0.000 0.820 293 K N 4.739 125.184 120.400 0.075 0.000 2.127 293 K HA -0.274 4.047 4.320 0.001 0.000 0.208 293 K C 1.541 178.157 176.600 0.026 0.000 1.047 293 K CA 2.108 58.421 56.287 0.043 0.000 0.927 293 K CB -1.114 31.398 32.500 0.020 0.000 0.716 293 K HN 0.568 nan 8.250 nan 0.000 0.450 294 E N 1.260 121.483 120.200 0.039 0.000 2.021 294 E HA -0.216 4.134 4.350 0.001 0.000 0.200 294 E C 2.078 178.717 176.600 0.064 0.000 1.015 294 E CA 2.529 58.938 56.400 0.016 0.000 0.824 294 E CB -0.060 29.698 29.700 0.096 0.000 0.762 294 E HN 0.226 nan 8.360 nan 0.000 0.454 295 V N -0.739 119.291 119.914 0.192 0.000 2.720 295 V HA -0.149 3.971 4.120 0.001 0.000 0.256 295 V C 2.023 178.263 176.094 0.243 0.000 1.082 295 V CA 2.211 64.680 62.300 0.281 0.000 1.101 295 V CB -0.817 31.120 31.823 0.190 0.000 0.693 295 V HN 0.229 nan 8.190 nan 0.000 0.479 296 T N 0.432 115.084 114.554 0.163 0.000 2.942 296 T HA -0.022 4.329 4.350 0.001 0.000 0.265 296 T C 1.696 176.456 174.700 0.099 0.000 1.062 296 T CA 1.929 64.127 62.100 0.164 0.000 1.139 296 T CB -0.157 68.781 68.868 0.116 0.000 0.883 296 T HN 0.517 nan 8.240 nan 0.000 0.468 297 M N 0.381 119.979 119.600 -0.003 0.000 2.132 297 M HA 0.038 4.519 4.480 0.001 0.000 0.263 297 M C 1.576 177.816 176.300 -0.100 0.000 1.065 297 M CA 1.491 56.725 55.300 -0.111 0.000 1.122 297 M CB -0.593 31.859 32.600 -0.247 0.000 1.365 297 M HN 0.318 nan 8.290 nan 0.000 0.411 298 Y N -1.591 118.733 120.300 0.039 0.000 2.070 298 Y HA -0.325 4.225 4.550 0.001 0.000 0.279 298 Y C 2.435 178.383 175.900 0.080 0.000 1.134 298 Y CA 2.176 60.262 58.100 -0.023 0.000 1.113 298 Y CB -0.940 37.617 38.460 0.162 0.000 0.981 298 Y HN 0.294 nan 8.280 nan 0.000 0.487 299 Y N 1.156 121.630 120.300 0.291 0.000 2.069 299 Y HA -0.373 4.177 4.550 0.000 0.000 0.278 299 Y C 2.300 178.304 175.900 0.172 0.000 1.175 299 Y CA 1.813 60.071 58.100 0.262 0.000 1.134 299 Y CB -0.188 38.365 38.460 0.157 0.000 0.965 299 Y HN 0.226 nan 8.280 nan 0.000 0.498 300 E N -0.140 120.038 120.200 -0.035 0.000 2.153 300 E HA -0.250 4.100 4.350 0.001 0.000 0.194 300 E C 1.931 178.482 176.600 -0.083 0.000 0.988 300 E CA 0.989 57.289 56.400 -0.168 0.000 0.811 300 E CB -0.298 29.340 29.700 -0.103 0.000 0.746 300 E HN 0.551 nan 8.360 nan 0.000 0.466 301 N N 0.179 118.854 118.700 -0.041 0.000 2.300 301 N HA -0.135 4.606 4.740 0.001 0.000 0.179 301 N C 1.436 176.942 175.510 -0.006 0.000 1.016 301 N CA 0.850 53.863 53.050 -0.062 0.000 0.876 301 N CB -0.003 38.409 38.487 -0.126 0.000 0.979 301 N HN 0.274 nan 8.380 nan 0.000 0.432 302 Y N 0.493 120.853 120.300 0.099 0.000 2.263 302 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 302 Y C 2.483 178.416 175.900 0.054 0.000 1.130 302 Y CA 0.658 58.821 58.100 0.104 0.000 1.179 302 Y CB 0.176 38.734 38.460 0.164 0.000 0.998 302 Y HN -0.106 nan 8.280 nan 0.000 0.532 303 V N -0.311 119.700 119.914 0.161 0.000 2.626 303 V HA -0.258 3.862 4.120 0.001 0.000 0.252 303 V C 2.266 178.375 176.094 0.026 0.000 1.067 303 V CA 1.426 63.753 62.300 0.045 0.000 1.081 303 V CB -1.040 30.707 31.823 -0.127 0.000 0.686 303 V HN 0.439 nan 8.190 nan 0.000 0.468 304 A N -0.900 121.933 122.820 0.020 0.000 2.216 304 A HA 0.118 4.438 4.320 0.001 0.000 0.214 304 A C 1.110 178.715 177.584 0.035 0.000 1.160 304 A CA 0.248 52.291 52.037 0.009 0.000 0.725 304 A CB -0.456 18.540 19.000 -0.006 0.000 0.784 304 A HN 0.476 nan 8.150 nan 0.000 0.472 305 I N 0.000 120.613 120.570 0.071 0.000 2.984 305 I HA 0.000 4.170 4.170 0.001 0.000 0.288 305 I CA 0.000 61.349 61.300 0.081 0.000 1.566 305 I CB 0.000 38.034 38.000 0.057 0.000 1.214 305 I HN 0.000 nan 8.210 nan 0.000 0.494