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 1cbx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.636 177.584 0.087 0.000 1.274 1 A CA 0.000 52.106 52.037 0.115 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 R N 0.349 120.890 120.500 0.069 0.000 2.175 2 R HA 0.224 4.609 4.340 0.075 0.000 0.202 2 R C 0.638 176.958 176.300 0.034 0.000 1.018 2 R CA 1.232 57.357 56.100 0.041 0.000 1.029 2 R CB 0.468 30.785 30.300 0.029 0.000 0.959 2 R HN 0.651 nan 8.270 nan 0.000 0.480 3 S N -1.581 114.156 115.700 0.061 0.000 2.607 3 S HA 0.090 4.605 4.470 0.075 0.000 0.273 3 S C 0.789 175.454 174.600 0.107 0.000 1.148 3 S CA -0.373 57.855 58.200 0.047 0.000 0.833 3 S CB 1.645 64.867 63.200 0.037 0.000 1.130 3 S HN 0.134 nan 8.310 nan 0.000 0.470 4 T N -0.241 114.363 114.554 0.082 0.000 2.929 4 T HA -0.074 4.321 4.350 0.075 0.000 0.271 4 T C 0.985 175.887 174.700 0.337 0.000 1.085 4 T CA 1.674 63.888 62.100 0.189 0.000 1.125 4 T CB -1.063 67.867 68.868 0.103 0.000 0.874 4 T HN 0.682 nan 8.240 nan 0.000 0.494 5 N N 0.169 119.001 118.700 0.219 0.000 2.515 5 N HA 0.089 4.873 4.740 0.075 0.000 0.185 5 N C 1.440 177.082 175.510 0.220 0.000 1.109 5 N CA 0.763 53.940 53.050 0.212 0.000 0.903 5 N CB 0.093 38.653 38.487 0.121 0.000 0.969 5 N HN 0.321 nan 8.380 nan 0.000 0.450 6 T N -0.772 113.911 114.554 0.216 0.000 2.971 6 T HA 0.164 4.559 4.350 0.075 0.000 0.252 6 T C -0.070 174.727 174.700 0.161 0.000 1.022 6 T CA -0.478 61.717 62.100 0.159 0.000 0.980 6 T CB 0.042 68.975 68.868 0.108 0.000 1.044 6 T HN 0.097 nan 8.240 nan 0.000 0.501 7 F N 3.635 123.591 119.950 0.009 0.000 2.578 7 F HA 0.245 4.814 4.527 0.070 0.000 0.376 7 F C 0.552 176.196 175.800 -0.260 0.000 1.085 7 F CA -0.588 57.295 58.000 -0.196 0.000 1.260 7 F CB 0.423 39.235 39.000 -0.313 0.000 1.095 7 F HN -0.082 nan 8.300 nan 0.000 0.573 8 N N 5.685 124.049 118.700 -0.561 0.000 2.439 8 N HA 0.007 4.792 4.740 0.075 0.000 0.243 8 N C -0.056 175.281 175.510 -0.289 0.000 1.088 8 N CA 0.094 52.964 53.050 -0.301 0.000 0.940 8 N CB -0.000 38.342 38.487 -0.241 0.000 1.180 8 N HN 0.598 nan 8.380 nan 0.000 0.505 9 Y N 1.306 121.654 120.300 0.081 0.000 2.583 9 Y HA 0.147 4.744 4.550 0.077 0.000 0.293 9 Y C 1.684 177.605 175.900 0.034 0.000 1.157 9 Y CA 0.336 58.544 58.100 0.179 0.000 1.315 9 Y CB 0.357 39.011 38.460 0.324 0.000 1.021 9 Y HN 0.639 nan 8.280 nan 0.000 0.536 10 A N -0.814 122.040 122.820 0.058 0.000 2.610 10 A HA 0.341 4.706 4.320 0.075 0.000 0.286 10 A C 0.585 178.050 177.584 -0.198 0.000 1.306 10 A CA 0.162 52.158 52.037 -0.069 0.000 0.942 10 A CB -0.069 18.910 19.000 -0.036 0.000 1.112 10 A HN 0.144 nan 8.150 nan 0.000 0.527 11 T N -1.738 112.651 114.554 -0.275 0.000 2.865 11 T HA 0.583 4.977 4.350 0.075 0.000 0.294 11 T C -1.564 172.774 174.700 -0.603 0.000 1.119 11 T CA -0.371 61.477 62.100 -0.420 0.000 1.007 11 T CB 0.710 69.368 68.868 -0.351 0.000 1.225 11 T HN 0.125 nan 8.240 nan 0.000 0.515 12 Y N 2.366 122.516 120.300 -0.251 0.000 2.308 12 Y HA 0.471 5.064 4.550 0.072 0.000 0.329 12 Y C 1.151 176.782 175.900 -0.448 0.000 1.111 12 Y CA -0.338 57.647 58.100 -0.191 0.000 1.179 12 Y CB 0.702 39.230 38.460 0.113 0.000 1.201 12 Y HN 0.536 nan 8.280 nan 0.000 0.483 13 H N -0.062 119.082 119.070 0.125 0.000 2.676 13 H HA 0.416 5.016 4.556 0.074 0.000 0.352 13 H C -0.047 175.251 175.328 -0.051 0.000 1.193 13 H CA -0.498 55.563 56.048 0.022 0.000 1.243 13 H CB 1.816 31.612 29.762 0.057 0.000 1.751 13 H HN 0.665 nan 8.280 nan 0.000 0.567 14 T N -1.270 113.219 114.554 -0.108 0.000 2.849 14 T HA 0.107 4.502 4.350 0.075 0.000 0.276 14 T C 1.525 176.185 174.700 -0.068 0.000 0.971 14 T CA -0.863 60.924 62.100 -0.522 0.000 0.949 14 T CB 0.836 69.424 68.868 -0.466 0.000 1.093 14 T HN 0.299 nan 8.240 nan 0.000 0.545 15 L N 0.549 121.691 121.223 -0.135 0.000 1.990 15 L HA -0.134 4.251 4.340 0.075 0.000 0.213 15 L C 1.864 178.594 176.870 -0.233 0.000 1.072 15 L CA 2.220 56.995 54.840 -0.108 0.000 0.755 15 L CB -1.502 40.474 42.059 -0.138 0.000 0.889 15 L HN 0.716 nan 8.230 nan 0.000 0.432 16 D N -0.425 119.910 120.400 -0.109 0.000 2.144 16 D HA -0.200 4.485 4.640 0.075 0.000 0.200 16 D C 1.909 178.260 176.300 0.086 0.000 0.978 16 D CA 1.203 55.213 54.000 0.016 0.000 0.833 16 D CB 0.096 40.906 40.800 0.016 0.000 0.961 16 D HN 0.561 nan 8.370 nan 0.000 0.470 17 E N 0.713 120.957 120.200 0.073 0.000 2.077 17 E HA -0.133 4.261 4.350 0.075 0.000 0.193 17 E C 2.390 179.114 176.600 0.207 0.000 0.989 17 E CA 0.532 57.019 56.400 0.144 0.000 0.800 17 E CB -0.025 29.762 29.700 0.145 0.000 0.746 17 E HN 0.308 nan 8.360 nan 0.000 0.452 18 I N 0.326 120.996 120.570 0.167 0.000 2.179 18 I HA -0.283 3.932 4.170 0.075 0.000 0.242 18 I C 2.184 178.501 176.117 0.334 0.000 1.088 18 I CA 1.010 62.420 61.300 0.185 0.000 1.357 18 I CB -0.276 37.789 38.000 0.108 0.000 1.051 18 I HN 0.119 nan 8.210 nan 0.000 0.409 19 Y N 1.038 121.415 120.300 0.129 0.000 2.181 19 Y HA -0.260 4.312 4.550 0.036 0.000 0.288 19 Y C 2.448 178.355 175.900 0.013 0.000 1.146 19 Y CA 0.948 59.107 58.100 0.098 0.000 1.164 19 Y CB -0.994 37.562 38.460 0.160 0.000 0.982 19 Y HN 0.239 nan 8.280 nan 0.000 0.515 20 D N -0.727 119.792 120.400 0.198 0.000 2.144 20 D HA -0.178 4.507 4.640 0.075 0.000 0.199 20 D C 2.128 178.427 176.300 -0.002 0.000 0.984 20 D CA 0.813 54.861 54.000 0.081 0.000 0.834 20 D CB -0.716 40.146 40.800 0.103 0.000 0.955 20 D HN 0.303 nan 8.370 nan 0.000 0.465 21 F N 1.200 121.087 119.950 -0.105 0.000 2.095 21 F HA -0.224 4.344 4.527 0.069 0.000 0.298 21 F C 2.251 177.922 175.800 -0.216 0.000 1.104 21 F CA 1.456 59.283 58.000 -0.288 0.000 1.232 21 F CB -0.365 38.223 39.000 -0.686 0.000 0.987 21 F HN -0.147 nan 8.300 nan 0.000 0.475 22 M N 0.247 119.683 119.600 -0.273 0.000 2.108 22 M HA -0.244 4.281 4.480 0.075 0.000 0.261 22 M C 1.734 177.806 176.300 -0.380 0.000 1.066 22 M CA 2.034 57.135 55.300 -0.332 0.000 1.107 22 M CB -0.647 31.838 32.600 -0.192 0.000 1.356 22 M HN 0.114 nan 8.290 nan 0.000 0.406 23 D N 0.425 120.649 120.400 -0.293 0.000 2.144 23 D HA -0.057 4.628 4.640 0.075 0.000 0.200 23 D C 2.097 178.255 176.300 -0.237 0.000 0.978 23 D CA 1.045 54.897 54.000 -0.247 0.000 0.833 23 D CB -0.340 40.354 40.800 -0.176 0.000 0.961 23 D HN 0.334 nan 8.370 nan 0.000 0.470 24 L N 0.213 121.275 121.223 -0.269 0.000 1.970 24 L HA -0.204 4.180 4.340 0.075 0.000 0.212 24 L C 2.500 179.207 176.870 -0.271 0.000 1.071 24 L CA 0.798 55.487 54.840 -0.252 0.000 0.751 24 L CB -0.570 41.336 42.059 -0.255 0.000 0.889 24 L HN 0.075 nan 8.230 nan 0.000 0.432 25 L N -0.477 120.494 121.223 -0.420 0.000 2.051 25 L HA -0.224 4.160 4.340 0.075 0.000 0.214 25 L C 2.345 179.133 176.870 -0.135 0.000 1.076 25 L CA 1.632 56.297 54.840 -0.292 0.000 0.758 25 L CB -0.323 41.411 42.059 -0.542 0.000 0.890 25 L HN -0.038 nan 8.230 nan 0.000 0.433 26 V N -0.455 119.333 119.914 -0.211 0.000 2.358 26 V HA -0.253 3.912 4.120 0.075 0.000 0.246 26 V C 2.726 178.742 176.094 -0.129 0.000 1.047 26 V CA 1.521 63.717 62.300 -0.173 0.000 1.035 26 V CB -1.099 30.596 31.823 -0.213 0.000 0.658 26 V HN 0.615 nan 8.190 nan 0.000 0.452 27 A N 0.050 122.783 122.820 -0.146 0.000 1.902 27 A HA -0.257 4.108 4.320 0.075 0.000 0.217 27 A C 2.103 179.600 177.584 -0.146 0.000 1.181 27 A CA 2.008 53.968 52.037 -0.129 0.000 0.623 27 A CB -0.453 18.473 19.000 -0.123 0.000 0.818 27 A HN 0.655 nan 8.150 nan 0.000 0.443 28 E N -1.076 119.014 120.200 -0.184 0.000 2.285 28 E HA -0.058 4.337 4.350 0.075 0.000 0.194 28 E C -0.050 176.135 176.600 -0.691 0.000 0.997 28 E CA 0.809 56.979 56.400 -0.385 0.000 0.845 28 E CB -0.013 29.427 29.700 -0.434 0.000 0.782 28 E HN 0.747 nan 8.360 nan 0.000 0.491 29 H N -0.421 118.595 119.070 -0.089 0.000 2.616 29 H HA 0.112 4.712 4.556 0.073 0.000 0.229 29 H C -1.969 173.302 175.328 -0.095 0.000 1.418 29 H CA -1.335 54.671 56.048 -0.070 0.000 1.248 29 H CB 0.719 30.452 29.762 -0.048 0.000 1.822 29 H HN 0.100 nan 8.280 nan 0.000 0.522 30 P HA -0.173 nan 4.420 nan 0.000 0.222 30 P C 1.224 178.496 177.300 -0.045 0.000 1.142 30 P CA 1.152 64.223 63.100 -0.047 0.000 0.788 30 P CB 0.581 32.247 31.700 -0.056 0.000 0.767 31 Q N -1.748 118.038 119.800 -0.023 0.000 2.408 31 Q HA 0.117 4.502 4.340 0.075 0.000 0.205 31 Q C 1.686 177.646 176.000 -0.067 0.000 0.919 31 Q CA 0.359 56.141 55.803 -0.036 0.000 0.932 31 Q CB -0.308 28.422 28.738 -0.014 0.000 1.058 31 Q HN 0.144 nan 8.270 nan 0.000 0.517 32 L N -1.390 119.796 121.223 -0.062 0.000 2.500 32 L HA 0.337 4.722 4.340 0.075 0.000 0.219 32 L C -0.194 176.567 176.870 -0.182 0.000 1.057 32 L CA 0.382 55.155 54.840 -0.111 0.000 0.854 32 L CB 1.127 43.145 42.059 -0.068 0.000 1.078 32 L HN -0.031 nan 8.230 nan 0.000 0.480 33 V N -0.496 119.292 119.914 -0.210 0.000 2.686 33 V HA 0.744 4.909 4.120 0.075 0.000 0.306 33 V C -1.039 174.869 176.094 -0.309 0.000 1.065 33 V CA -0.206 61.850 62.300 -0.407 0.000 0.894 33 V CB 2.073 33.534 31.823 -0.604 0.000 1.004 33 V HN 0.183 nan 8.190 nan 0.000 0.424 34 S N 5.230 120.736 115.700 -0.323 0.000 2.532 34 S HA 0.585 5.100 4.470 0.075 0.000 0.301 34 S C -0.817 173.657 174.600 -0.210 0.000 1.083 34 S CA -0.807 57.274 58.200 -0.199 0.000 1.025 34 S CB 1.773 64.907 63.200 -0.110 0.000 1.056 34 S HN 0.924 nan 8.310 nan 0.000 0.494 35 K N 2.646 122.943 120.400 -0.172 0.000 2.253 35 K HA 0.482 4.847 4.320 0.075 0.000 0.277 35 K C -1.267 175.307 176.600 -0.042 0.000 1.053 35 K CA -0.433 55.755 56.287 -0.165 0.000 0.892 35 K CB 0.201 32.522 32.500 -0.297 0.000 1.102 35 K HN 0.576 nan 8.250 nan 0.000 0.469 36 L N 3.732 124.986 121.223 0.051 0.000 2.334 36 L HA 0.368 4.753 4.340 0.075 0.000 0.276 36 L C -0.216 176.775 176.870 0.200 0.000 1.014 36 L CA -0.982 53.926 54.840 0.114 0.000 0.815 36 L CB 1.762 43.892 42.059 0.117 0.000 1.268 36 L HN 0.653 nan 8.230 nan 0.000 0.428 37 Q N 3.084 123.001 119.800 0.195 0.000 2.421 37 Q HA 0.277 4.662 4.340 0.075 0.000 0.242 37 Q C 0.591 176.605 176.000 0.023 0.000 1.024 37 Q CA -0.294 55.565 55.803 0.093 0.000 0.891 37 Q CB 0.924 29.707 28.738 0.076 0.000 1.222 37 Q HN 0.782 nan 8.270 nan 0.000 0.483 38 I N 0.221 120.780 120.570 -0.018 0.000 3.793 38 I HA 0.519 4.733 4.170 0.075 0.000 0.315 38 I C 0.629 176.761 176.117 0.024 0.000 1.275 38 I CA 0.078 61.378 61.300 -0.001 0.000 1.214 38 I CB 0.470 38.409 38.000 -0.102 0.000 1.018 38 I HN 0.531 nan 8.210 nan 0.000 0.439 39 G N 0.781 109.570 108.800 -0.019 0.000 2.321 39 G HA2 0.510 4.515 3.960 0.075 0.000 0.296 39 G HA3 0.510 4.515 3.960 0.075 0.000 0.296 39 G C -1.628 173.237 174.900 -0.058 0.000 1.287 39 G CA -1.112 43.977 45.100 -0.019 0.000 0.846 39 G HN 0.138 nan 8.290 nan 0.000 0.508 40 R N -0.349 120.130 120.500 -0.036 0.000 2.744 40 R HA 0.687 5.072 4.340 0.075 0.000 0.279 40 R C 0.414 176.712 176.300 -0.004 0.000 0.977 40 R CA -0.355 55.722 56.100 -0.039 0.000 0.906 40 R CB 2.147 32.425 30.300 -0.038 0.000 1.197 40 R HN 0.883 nan 8.270 nan 0.000 0.463 41 S N 0.713 116.426 115.700 0.021 0.000 2.655 41 S HA 0.018 4.533 4.470 0.075 0.000 0.265 41 S C 1.016 175.654 174.600 0.063 0.000 1.240 41 S CA -0.503 57.742 58.200 0.074 0.000 0.986 41 S CB 0.369 63.636 63.200 0.113 0.000 0.985 41 S HN 0.730 nan 8.310 nan 0.000 0.562 42 Y N 1.163 121.479 120.300 0.026 0.000 2.151 42 Y HA -0.164 4.433 4.550 0.078 0.000 0.284 42 Y C 1.913 177.822 175.900 0.015 0.000 1.166 42 Y CA 2.283 60.392 58.100 0.016 0.000 1.163 42 Y CB -0.303 38.167 38.460 0.016 0.000 0.974 42 Y HN 0.806 nan 8.280 nan 0.000 0.511 43 E N -0.769 119.436 120.200 0.008 0.000 2.403 43 E HA 0.201 4.595 4.350 0.075 0.000 0.188 43 E C 1.088 177.670 176.600 -0.030 0.000 1.056 43 E CA 0.410 56.791 56.400 -0.032 0.000 0.892 43 E CB 0.009 29.760 29.700 0.085 0.000 1.049 43 E HN 0.636 nan 8.360 nan 0.000 0.465 44 G N 2.265 111.042 108.800 -0.039 0.000 2.132 44 G HA2 -0.308 3.696 3.960 0.075 0.000 0.234 44 G HA3 -0.308 3.696 3.960 0.075 0.000 0.234 44 G C 0.103 175.006 174.900 0.005 0.000 0.989 44 G CA -0.276 44.806 45.100 -0.031 0.000 0.676 44 G HN 0.176 nan 8.290 nan 0.000 0.522 45 R N 1.035 121.560 120.500 0.041 0.000 2.490 45 R HA 0.439 4.824 4.340 0.075 0.000 0.280 45 R C -2.118 174.187 176.300 0.008 0.000 1.077 45 R CA -1.452 54.692 56.100 0.073 0.000 1.065 45 R CB 0.697 31.081 30.300 0.140 0.000 1.003 45 R HN 0.140 nan 8.270 nan 0.000 0.470 46 P HA 0.102 nan 4.420 nan 0.000 0.274 46 P C -0.506 176.512 177.300 -0.469 0.000 1.231 46 P CA 0.192 63.064 63.100 -0.380 0.000 0.790 46 P CB 0.699 31.954 31.700 -0.742 0.000 0.951 47 I N 2.220 122.521 120.570 -0.448 0.000 2.433 47 I HA 0.335 4.550 4.170 0.075 0.000 0.292 47 I C -0.486 175.411 176.117 -0.366 0.000 1.001 47 I CA -0.793 60.359 61.300 -0.247 0.000 1.119 47 I CB 1.244 39.224 38.000 -0.033 0.000 1.289 47 I HN 0.226 nan 8.210 nan 0.000 0.438 48 Y N 4.612 124.898 120.300 -0.023 0.000 2.446 48 Y HA 0.626 5.207 4.550 0.052 0.000 0.345 48 Y C -0.235 175.664 175.900 -0.003 0.000 0.984 48 Y CA -1.096 56.963 58.100 -0.067 0.000 1.058 48 Y CB 2.148 40.486 38.460 -0.203 0.000 1.220 48 Y HN 0.111 nan 8.280 nan 0.000 0.455 49 V N 4.804 124.827 119.914 0.182 0.000 2.588 49 V HA 0.443 4.608 4.120 0.075 0.000 0.304 49 V C -0.479 175.672 176.094 0.096 0.000 1.042 49 V CA -1.020 61.362 62.300 0.136 0.000 0.877 49 V CB 2.010 33.913 31.823 0.134 0.000 0.996 49 V HN 0.558 nan 8.190 nan 0.000 0.425 50 L N 4.487 125.753 121.223 0.072 0.000 2.292 50 L HA 0.569 4.953 4.340 0.075 0.000 0.284 50 L C 0.083 176.888 176.870 -0.110 0.000 1.065 50 L CA -0.289 54.500 54.840 -0.085 0.000 0.806 50 L CB 1.144 43.130 42.059 -0.121 0.000 1.175 50 L HN 0.554 nan 8.230 nan 0.000 0.431 51 K N 3.461 123.672 120.400 -0.315 0.000 2.307 51 K HA 0.476 4.841 4.320 0.075 0.000 0.263 51 K C -1.543 174.726 176.600 -0.552 0.000 0.973 51 K CA -0.509 55.497 56.287 -0.468 0.000 0.846 51 K CB 0.969 33.226 32.500 -0.404 0.000 1.100 51 K HN 0.256 nan 8.250 nan 0.000 0.438 52 F N 2.004 121.792 119.950 -0.270 0.000 2.411 52 F HA 0.373 4.945 4.527 0.076 0.000 0.352 52 F C 0.409 176.041 175.800 -0.279 0.000 1.123 52 F CA -0.384 57.493 58.000 -0.205 0.000 1.044 52 F CB 2.032 40.953 39.000 -0.132 0.000 1.135 52 F HN 0.388 nan 8.300 nan 0.000 0.461 53 S N 0.647 116.265 115.700 -0.137 0.000 2.533 53 S HA 0.406 4.921 4.470 0.075 0.000 0.271 53 S C 0.202 174.690 174.600 -0.187 0.000 1.143 53 S CA -0.325 57.783 58.200 -0.155 0.000 0.891 53 S CB 1.303 64.434 63.200 -0.116 0.000 1.105 53 S HN 0.712 nan 8.310 nan 0.000 0.468 54 T N 0.572 115.007 114.554 -0.199 0.000 3.069 54 T HA 0.622 5.017 4.350 0.075 0.000 0.252 54 T C 1.106 175.747 174.700 -0.097 0.000 1.053 54 T CA 0.572 62.551 62.100 -0.202 0.000 0.964 54 T CB -0.119 68.606 68.868 -0.240 0.000 1.005 54 T HN 1.637 nan 8.240 nan 0.000 0.532 55 G N -0.241 108.516 108.800 -0.071 0.000 2.250 55 G HA2 0.461 4.466 3.960 0.075 0.000 0.252 55 G HA3 0.461 4.466 3.960 0.075 0.000 0.252 55 G C 0.045 174.934 174.900 -0.018 0.000 1.325 55 G CA -0.206 44.873 45.100 -0.036 0.000 1.091 55 G HN 1.618 nan 8.290 nan 0.000 0.476 56 G N -1.773 107.021 108.800 -0.009 0.000 2.796 56 G HA2 0.270 4.275 3.960 0.075 0.000 0.571 56 G HA3 0.270 4.275 3.960 0.075 0.000 0.571 56 G C 0.956 175.858 174.900 0.004 0.000 1.370 56 G CA 0.697 45.796 45.100 -0.002 0.000 0.856 56 G HN 2.010 nan 8.290 nan 0.000 0.538 57 S N -0.173 115.528 115.700 0.001 0.000 2.321 57 S HA 0.157 4.672 4.470 0.075 0.000 0.188 57 S C 1.147 175.739 174.600 -0.014 0.000 1.080 57 S CA 1.270 59.465 58.200 -0.007 0.000 1.198 57 S CB -0.054 63.138 63.200 -0.014 0.000 0.926 57 S HN 1.411 nan 8.310 nan 0.000 0.426 58 N N 0.739 119.422 118.700 -0.028 0.000 2.752 58 N HA 0.259 5.043 4.740 0.075 0.000 0.260 58 N C -0.821 174.688 175.510 -0.003 0.000 1.562 58 N CA -0.237 52.770 53.050 -0.072 0.000 0.788 58 N CB 0.457 38.827 38.487 -0.195 0.000 1.192 58 N HN 0.093 nan 8.380 nan 0.000 0.503 59 R N 1.222 121.757 120.500 0.057 0.000 2.738 59 R HA 0.235 4.620 4.340 0.075 0.000 0.268 59 R C -2.068 174.301 176.300 0.114 0.000 1.062 59 R CA -1.265 54.876 56.100 0.068 0.000 1.158 59 R CB 0.199 30.535 30.300 0.059 0.000 1.046 59 R HN 0.414 nan 8.270 nan 0.000 0.493 60 P HA 0.013 nan 4.420 nan 0.000 0.266 60 P C -1.318 176.036 177.300 0.090 0.000 1.195 60 P CA 0.270 63.425 63.100 0.091 0.000 0.768 60 P CB 0.951 32.703 31.700 0.086 0.000 0.838 61 A N 3.250 126.083 122.820 0.022 0.000 2.485 61 A HA 0.777 5.142 4.320 0.075 0.000 0.292 61 A C -1.083 176.690 177.584 0.315 0.000 1.147 61 A CA -0.640 51.449 52.037 0.087 0.000 0.750 61 A CB 1.220 20.169 19.000 -0.084 0.000 1.331 61 A HN 0.359 nan 8.150 nan 0.000 0.419 62 I N 0.919 121.784 120.570 0.492 0.000 2.406 62 I HA 0.284 4.499 4.170 0.075 0.000 0.290 62 I C -0.708 175.864 176.117 0.757 0.000 0.999 62 I CA -0.507 61.115 61.300 0.537 0.000 1.124 62 I CB 1.331 39.512 38.000 0.302 0.000 1.289 62 I HN 0.825 nan 8.210 nan 0.000 0.441 63 W N 8.471 130.084 121.300 0.521 0.000 2.469 63 W HA 0.647 5.350 4.660 0.071 0.000 0.320 63 W C -1.698 174.880 176.519 0.098 0.000 1.086 63 W CA -0.644 56.839 57.345 0.231 0.000 1.211 63 W CB 1.513 30.780 29.460 -0.322 0.000 1.298 63 W HN 0.345 nan 8.180 nan 0.000 0.525 64 I N 5.347 125.569 120.570 -0.580 0.000 2.466 64 I HA 0.182 4.396 4.170 0.075 0.000 0.289 64 I C -0.936 174.757 176.117 -0.707 0.000 1.026 64 I CA -0.634 60.398 61.300 -0.446 0.000 1.078 64 I CB 2.124 40.130 38.000 0.010 0.000 1.249 64 I HN 0.346 nan 8.210 nan 0.000 0.429 65 D N 6.303 126.458 120.400 -0.408 0.000 2.457 65 D HA 0.777 5.462 4.640 0.075 0.000 0.240 65 D C -1.126 175.161 176.300 -0.021 0.000 1.041 65 D CA -0.565 53.330 54.000 -0.175 0.000 0.861 65 D CB 2.040 42.947 40.800 0.178 0.000 1.394 65 D HN 0.249 nan 8.370 nan 0.000 0.473 66 L N 0.860 122.072 121.223 -0.017 0.000 2.388 66 L HA 0.734 5.119 4.340 0.075 0.000 0.264 66 L C 1.043 177.891 176.870 -0.036 0.000 0.998 66 L CA -0.656 54.163 54.840 -0.034 0.000 0.817 66 L CB 2.187 44.206 42.059 -0.066 0.000 1.338 66 L HN 0.857 nan 8.230 nan 0.000 0.414 67 G N 1.152 109.921 108.800 -0.052 0.000 2.160 67 G HA2 -0.297 3.708 3.960 0.075 0.000 0.251 67 G HA3 -0.297 3.708 3.960 0.075 0.000 0.251 67 G C 0.864 175.776 174.900 0.020 0.000 1.008 67 G CA 0.664 45.752 45.100 -0.020 0.000 0.724 67 G HN 0.726 nan 8.290 nan 0.000 0.514 68 I N -0.375 120.162 120.570 -0.054 0.000 2.194 68 I HA -0.096 4.119 4.170 0.075 0.000 0.246 68 I C 1.302 177.403 176.117 -0.026 0.000 1.093 68 I CA 1.358 62.633 61.300 -0.041 0.000 1.355 68 I CB 0.072 38.035 38.000 -0.060 0.000 1.046 68 I HN 0.469 nan 8.210 nan 0.000 0.413 69 H N -0.294 118.822 119.070 0.075 0.000 2.741 69 H HA 0.134 4.735 4.556 0.074 0.000 0.282 69 H C 1.488 176.898 175.328 0.138 0.000 1.122 69 H CA 0.012 56.125 56.048 0.109 0.000 1.293 69 H CB 0.896 30.745 29.762 0.145 0.000 1.415 69 H HN 0.214 nan 8.280 nan 0.000 0.472 70 S N 3.401 119.295 115.700 0.324 0.000 2.400 70 S HA -0.268 4.246 4.470 0.075 0.000 0.232 70 S C 1.943 176.849 174.600 0.510 0.000 1.025 70 S CA 1.126 59.596 58.200 0.450 0.000 0.993 70 S CB -0.095 63.429 63.200 0.540 0.000 0.808 70 S HN 0.745 nan 8.310 nan 0.000 0.478 71 R N 1.547 122.193 120.500 0.244 0.000 2.307 71 R HA 0.160 4.545 4.340 0.075 0.000 0.199 71 R C 0.243 176.613 176.300 0.117 0.000 1.000 71 R CA 0.630 56.772 56.100 0.070 0.000 1.023 71 R CB -0.530 29.616 30.300 -0.256 0.000 0.908 71 R HN 0.425 nan 8.270 nan 0.000 0.473 72 E N 1.069 121.437 120.200 0.280 0.000 2.676 72 E HA -0.052 4.343 4.350 0.075 0.000 0.318 72 E C -0.288 176.582 176.600 0.450 0.000 1.514 72 E CA -0.450 56.187 56.400 0.395 0.000 1.667 72 E CB -0.097 29.825 29.700 0.371 0.000 1.336 72 E HN 0.366 nan 8.360 nan 0.000 0.492 73 W N 0.441 121.821 121.300 0.134 0.000 2.364 73 W HA -0.175 4.533 4.660 0.081 0.000 0.281 73 W C 1.776 178.431 176.519 0.227 0.000 1.219 73 W CA 0.222 57.634 57.345 0.111 0.000 1.220 73 W CB -0.353 28.954 29.460 -0.255 0.000 1.127 73 W HN 0.405 nan 8.180 nan 0.000 0.556 74 I N 1.049 121.888 120.570 0.449 0.000 2.567 74 I HA -0.243 3.972 4.170 0.075 0.000 0.257 74 I C 2.498 178.748 176.117 0.222 0.000 1.184 74 I CA 2.234 63.779 61.300 0.409 0.000 1.451 74 I CB -1.049 37.133 38.000 0.304 0.000 1.089 74 I HN 0.037 nan 8.210 nan 0.000 0.441 75 T N -2.163 112.504 114.554 0.187 0.000 2.770 75 T HA -0.176 4.219 4.350 0.075 0.000 0.263 75 T C 1.812 176.496 174.700 -0.026 0.000 1.039 75 T CA 1.232 63.367 62.100 0.059 0.000 1.142 75 T CB -0.495 68.417 68.868 0.073 0.000 0.868 75 T HN 0.344 nan 8.240 nan 0.000 0.435 76 Q N 1.381 121.183 119.800 0.003 0.000 2.167 76 Q HA 0.275 4.660 4.340 0.075 0.000 0.202 76 Q C 2.663 178.632 176.000 -0.053 0.000 0.970 76 Q CA 1.518 57.258 55.803 -0.105 0.000 0.855 76 Q CB -0.682 27.863 28.738 -0.321 0.000 0.911 76 Q HN 0.742 nan 8.270 nan 0.000 0.438 77 A N 0.065 122.923 122.820 0.064 0.000 1.877 77 A HA -0.193 4.171 4.320 0.075 0.000 0.216 77 A C 2.226 179.799 177.584 -0.019 0.000 1.186 77 A CA 1.905 53.986 52.037 0.074 0.000 0.620 77 A CB -0.990 18.104 19.000 0.157 0.000 0.822 77 A HN 0.368 nan 8.150 nan 0.000 0.443 78 T N -0.209 114.268 114.554 -0.128 0.000 2.833 78 T HA -0.035 4.360 4.350 0.075 0.000 0.269 78 T C 1.863 176.237 174.700 -0.543 0.000 1.054 78 T CA 1.332 63.214 62.100 -0.364 0.000 1.135 78 T CB -0.477 68.105 68.868 -0.476 0.000 0.869 78 T HN 0.589 nan 8.240 nan 0.000 0.466 79 G N 0.941 109.521 108.800 -0.366 0.000 2.394 79 G HA2 -0.129 3.876 3.960 0.075 0.000 0.214 79 G HA3 -0.129 3.876 3.960 0.075 0.000 0.214 79 G C 1.687 176.493 174.900 -0.156 0.000 1.176 79 G CA 0.554 45.485 45.100 -0.281 0.000 0.786 79 G HN 0.418 nan 8.290 nan 0.000 0.533 80 V N -0.395 119.424 119.914 -0.157 0.000 2.332 80 V HA -0.179 3.986 4.120 0.075 0.000 0.248 80 V C 2.253 178.283 176.094 -0.106 0.000 1.055 80 V CA 1.903 64.017 62.300 -0.309 0.000 1.038 80 V CB -0.523 30.999 31.823 -0.501 0.000 0.651 80 V HN 0.621 nan 8.190 nan 0.000 0.450 81 W N -0.274 120.939 121.300 -0.145 0.000 2.363 81 W HA -0.184 4.520 4.660 0.073 0.000 0.296 81 W C 2.218 178.605 176.519 -0.221 0.000 1.212 81 W CA 1.408 58.683 57.345 -0.116 0.000 1.260 81 W CB -0.248 29.159 29.460 -0.087 0.000 1.131 81 W HN 0.212 nan 8.180 nan 0.000 0.530 82 F N 0.612 120.409 119.950 -0.255 0.000 2.102 82 F HA -0.160 4.412 4.527 0.075 0.000 0.298 82 F C 2.568 177.493 175.800 -1.460 0.000 1.105 82 F CA 1.426 58.886 58.000 -0.900 0.000 1.239 82 F CB -1.715 36.853 39.000 -0.720 0.000 0.991 82 F HN -0.022 nan 8.300 nan 0.000 0.474 83 A N -0.027 122.450 122.820 -0.571 0.000 1.884 83 A HA -0.327 4.038 4.320 0.075 0.000 0.219 83 A C 2.255 179.704 177.584 -0.225 0.000 1.197 83 A CA 2.504 54.395 52.037 -0.244 0.000 0.637 83 A CB -0.873 18.326 19.000 0.331 0.000 0.827 83 A HN 0.249 nan 8.150 nan 0.000 0.450 84 K N 0.107 120.397 120.400 -0.184 0.000 2.097 84 K HA -0.164 4.200 4.320 0.075 0.000 0.206 84 K C 1.944 178.223 176.600 -0.534 0.000 1.049 84 K CA 2.115 58.246 56.287 -0.260 0.000 0.933 84 K CB -0.229 32.079 32.500 -0.320 0.000 0.717 84 K HN 0.365 nan 8.250 nan 0.000 0.442 85 K N -0.560 119.293 120.400 -0.912 0.000 2.211 85 K HA -0.030 4.335 4.320 0.075 0.000 0.203 85 K C 1.526 177.729 176.600 -0.663 0.000 1.050 85 K CA 1.142 56.813 56.287 -1.026 0.000 0.945 85 K CB -0.276 31.230 32.500 -1.657 0.000 0.732 85 K HN 0.087 nan 8.250 nan 0.000 0.451 86 F N 0.706 120.234 119.950 -0.703 0.000 2.259 86 F HA -0.016 4.555 4.527 0.074 0.000 0.298 86 F C 2.344 178.089 175.800 -0.093 0.000 1.088 86 F CA 1.453 59.156 58.000 -0.494 0.000 1.358 86 F CB -1.342 37.242 39.000 -0.692 0.000 1.040 86 F HN 0.245 nan 8.300 nan 0.000 0.505 87 T N -2.748 111.796 114.554 -0.017 0.000 2.942 87 T HA -0.069 4.325 4.350 0.075 0.000 0.265 87 T C 1.662 176.310 174.700 -0.086 0.000 1.062 87 T CA 1.055 63.086 62.100 -0.115 0.000 1.139 87 T CB -0.344 68.225 68.868 -0.499 0.000 0.883 87 T HN 0.293 nan 8.240 nan 0.000 0.468 88 E N 1.286 121.406 120.200 -0.134 0.000 2.072 88 E HA -0.044 4.351 4.350 0.075 0.000 0.190 88 E C 1.964 178.553 176.600 -0.019 0.000 0.982 88 E CA 0.940 57.279 56.400 -0.101 0.000 0.803 88 E CB -0.112 29.459 29.700 -0.215 0.000 0.755 88 E HN 0.390 nan 8.360 nan 0.000 0.453 89 N N -0.143 118.565 118.700 0.013 0.000 2.457 89 N HA -0.070 4.715 4.740 0.075 0.000 0.180 89 N C -0.219 175.467 175.510 0.294 0.000 1.050 89 N CA 0.244 53.377 53.050 0.138 0.000 0.906 89 N CB -0.046 38.497 38.487 0.092 0.000 0.968 89 N HN 0.138 nan 8.380 nan 0.000 0.445 90 Y N 0.553 120.989 120.300 0.227 0.000 2.465 90 Y HA 0.303 4.898 4.550 0.076 0.000 0.331 90 Y C 1.558 177.492 175.900 0.058 0.000 1.102 90 Y CA 0.577 58.756 58.100 0.132 0.000 1.358 90 Y CB 0.269 38.759 38.460 0.050 0.000 1.213 90 Y HN 0.275 nan 8.280 nan 0.000 0.525 91 G N 4.269 112.657 108.800 -0.687 0.000 2.220 91 G HA2 -0.306 3.699 3.960 0.075 0.000 0.269 91 G HA3 -0.306 3.699 3.960 0.075 0.000 0.269 91 G C 0.852 175.650 174.900 -0.170 0.000 0.977 91 G CA 0.771 45.611 45.100 -0.432 0.000 0.634 91 G HN 0.567 nan 8.290 nan 0.000 0.539 92 Q N -0.510 119.240 119.800 -0.083 0.000 2.387 92 Q HA 0.141 4.526 4.340 0.075 0.000 0.208 92 Q C 1.004 177.001 176.000 -0.006 0.000 0.935 92 Q CA 0.840 56.627 55.803 -0.027 0.000 0.891 92 Q CB -0.144 28.595 28.738 0.002 0.000 1.007 92 Q HN 0.551 nan 8.270 nan 0.000 0.548 93 N N 2.525 121.250 118.700 0.041 0.000 2.439 93 N HA 0.135 4.920 4.740 0.075 0.000 0.249 93 N C -2.128 173.410 175.510 0.047 0.000 1.003 93 N CA -1.743 51.353 53.050 0.078 0.000 0.942 93 N CB 1.535 40.125 38.487 0.172 0.000 1.115 93 N HN -0.241 nan 8.380 nan 0.000 0.505 94 P HA -0.146 nan 4.420 nan 0.000 0.218 94 P C 1.068 178.365 177.300 -0.004 0.000 1.148 94 P CA 0.934 64.021 63.100 -0.021 0.000 0.822 94 P CB 0.309 31.997 31.700 -0.020 0.000 0.784 95 S N -1.869 113.855 115.700 0.039 0.000 2.345 95 S HA -0.130 4.385 4.470 0.075 0.000 0.219 95 S C 1.726 176.379 174.600 0.089 0.000 1.031 95 S CA 0.640 58.866 58.200 0.044 0.000 0.984 95 S CB -0.996 62.221 63.200 0.029 0.000 0.874 95 S HN -0.040 nan 8.310 nan 0.000 0.451 96 F N 2.358 122.317 119.950 0.015 0.000 2.126 96 F HA -0.056 4.515 4.527 0.074 0.000 0.299 96 F C 2.746 178.593 175.800 0.077 0.000 1.096 96 F CA 2.145 60.183 58.000 0.063 0.000 1.255 96 F CB -1.346 37.763 39.000 0.182 0.000 0.997 96 F HN 0.311 nan 8.300 nan 0.000 0.479 97 T N -0.199 114.300 114.554 -0.091 0.000 2.759 97 T HA -0.177 4.218 4.350 0.075 0.000 0.269 97 T C 2.176 176.813 174.700 -0.105 0.000 1.042 97 T CA 1.621 63.601 62.100 -0.200 0.000 1.140 97 T CB -0.703 67.889 68.868 -0.461 0.000 0.864 97 T HN 0.314 nan 8.240 nan 0.000 0.455 98 A N 0.772 123.540 122.820 -0.087 0.000 1.933 98 A HA 0.067 4.431 4.320 0.075 0.000 0.218 98 A C 2.292 179.831 177.584 -0.076 0.000 1.175 98 A CA 1.617 53.617 52.037 -0.062 0.000 0.628 98 A CB -0.736 18.235 19.000 -0.047 0.000 0.814 98 A HN 0.651 nan 8.150 nan 0.000 0.444 99 I N -0.526 119.970 120.570 -0.123 0.000 2.090 99 I HA -0.256 3.959 4.170 0.075 0.000 0.236 99 I C 2.387 178.384 176.117 -0.201 0.000 1.064 99 I CA 1.315 62.525 61.300 -0.149 0.000 1.324 99 I CB -0.362 37.568 38.000 -0.117 0.000 1.044 99 I HN 0.252 nan 8.210 nan 0.000 0.399 100 L N 0.224 121.230 121.223 -0.362 0.000 2.201 100 L HA -0.207 4.178 4.340 0.075 0.000 0.212 100 L C 1.861 178.638 176.870 -0.155 0.000 1.105 100 L CA 0.960 55.604 54.840 -0.325 0.000 0.775 100 L CB -0.598 41.149 42.059 -0.519 0.000 0.913 100 L HN 0.316 nan 8.230 nan 0.000 0.440 101 D N -0.819 119.566 120.400 -0.024 0.000 2.263 101 D HA -0.123 4.562 4.640 0.075 0.000 0.208 101 D C 1.908 178.193 176.300 -0.025 0.000 0.971 101 D CA 1.057 55.066 54.000 0.015 0.000 0.867 101 D CB 0.337 41.166 40.800 0.050 0.000 0.929 101 D HN 0.165 nan 8.370 nan 0.000 0.492 102 S N -1.493 114.182 115.700 -0.042 0.000 2.649 102 S HA 0.268 4.783 4.470 0.075 0.000 0.246 102 S C 0.568 175.159 174.600 -0.016 0.000 1.057 102 S CA -0.244 57.941 58.200 -0.024 0.000 1.051 102 S CB 1.382 64.570 63.200 -0.019 0.000 1.018 102 S HN 0.062 nan 8.310 nan 0.000 0.569 103 M N 1.062 120.643 119.600 -0.032 0.000 2.618 103 M HA 0.469 4.994 4.480 0.075 0.000 0.281 103 M C -1.913 174.371 176.300 -0.026 0.000 1.267 103 M CA -0.803 54.497 55.300 0.001 0.000 0.845 103 M CB 1.841 34.452 32.600 0.019 0.000 1.732 103 M HN -0.161 nan 8.290 nan 0.000 0.461 104 D N 1.406 121.822 120.400 0.028 0.000 2.268 104 D HA 0.705 5.389 4.640 0.075 0.000 0.249 104 D C -0.947 175.367 176.300 0.024 0.000 1.008 104 D CA -0.130 53.860 54.000 -0.017 0.000 0.939 104 D CB 1.723 42.517 40.800 -0.009 0.000 1.170 104 D HN 0.377 nan 8.370 nan 0.000 0.468 105 I N 0.954 121.479 120.570 -0.075 0.000 2.436 105 I HA 0.303 4.518 4.170 0.075 0.000 0.289 105 I C -0.864 175.271 176.117 0.031 0.000 1.010 105 I CA -0.742 60.596 61.300 0.063 0.000 1.098 105 I CB 1.168 39.120 38.000 -0.081 0.000 1.266 105 I HN 0.056 nan 8.210 nan 0.000 0.434 106 F N 6.850 127.013 119.950 0.356 0.000 2.402 106 F HA 0.521 5.091 4.527 0.072 0.000 0.355 106 F C -0.361 175.435 175.800 -0.007 0.000 1.123 106 F CA -0.668 57.514 58.000 0.304 0.000 1.021 106 F CB 1.496 40.839 39.000 0.571 0.000 1.160 106 F HN 0.230 nan 8.300 nan 0.000 0.451 107 L N 3.929 125.267 121.223 0.192 0.000 2.319 107 L HA 0.442 4.827 4.340 0.075 0.000 0.281 107 L C -0.497 176.363 176.870 -0.017 0.000 1.005 107 L CA -0.286 54.600 54.840 0.078 0.000 0.828 107 L CB 1.447 43.746 42.059 0.400 0.000 1.227 107 L HN 0.605 nan 8.230 nan 0.000 0.415 108 E N 4.711 124.783 120.200 -0.213 0.000 2.035 108 E HA 0.239 4.633 4.350 0.075 0.000 0.271 108 E C 0.500 177.102 176.600 0.005 0.000 0.953 108 E CA -0.155 56.210 56.400 -0.058 0.000 0.777 108 E CB 0.762 30.456 29.700 -0.009 0.000 1.104 108 E HN 0.794 nan 8.360 nan 0.000 0.408 109 I N 3.084 123.689 120.570 0.058 0.000 2.286 109 I HA -0.089 4.126 4.170 0.075 0.000 0.245 109 I C 0.391 176.496 176.117 -0.019 0.000 1.104 109 I CA 0.621 61.932 61.300 0.020 0.000 1.397 109 I CB 0.419 38.446 38.000 0.046 0.000 1.072 109 I HN 0.289 nan 8.210 nan 0.000 0.417 110 V N 1.047 120.990 119.914 0.049 0.000 2.327 110 V HA 0.121 4.286 4.120 0.075 0.000 0.272 110 V C 0.818 176.969 176.094 0.096 0.000 1.019 110 V CA -0.201 62.086 62.300 -0.022 0.000 0.814 110 V CB 0.765 32.564 31.823 -0.041 0.000 1.040 110 V HN 0.186 nan 8.190 nan 0.000 0.440 111 T N 1.362 115.971 114.554 0.092 0.000 2.915 111 T HA -0.112 4.283 4.350 0.075 0.000 0.269 111 T C 0.994 175.795 174.700 0.168 0.000 1.071 111 T CA 1.572 63.767 62.100 0.158 0.000 1.132 111 T CB -0.159 68.817 68.868 0.180 0.000 0.878 111 T HN 0.687 nan 8.240 nan 0.000 0.479 112 N N 0.570 119.364 118.700 0.157 0.000 2.733 112 N HA 0.156 4.941 4.740 0.075 0.000 0.271 112 N C -2.549 173.109 175.510 0.247 0.000 1.720 112 N CA -1.713 51.458 53.050 0.200 0.000 0.803 112 N CB 1.328 39.946 38.487 0.218 0.000 1.208 112 N HN -0.061 nan 8.380 nan 0.000 0.498 113 P HA -0.161 nan 4.420 nan 0.000 0.215 113 P C 0.510 177.978 177.300 0.280 0.000 1.163 113 P CA 1.592 64.839 63.100 0.245 0.000 0.894 113 P CB 0.161 31.991 31.700 0.217 0.000 0.791 114 N N -0.902 117.941 118.700 0.239 0.000 2.084 114 N HA -0.099 4.686 4.740 0.075 0.000 0.190 114 N C 2.032 177.700 175.510 0.263 0.000 1.030 114 N CA 1.169 54.349 53.050 0.215 0.000 0.849 114 N CB -0.772 37.823 38.487 0.179 0.000 1.012 114 N HN 0.164 nan 8.380 nan 0.000 0.423 115 G N 0.082 109.085 108.800 0.338 0.000 2.448 115 G HA2 -0.202 3.803 3.960 0.075 0.000 0.218 115 G HA3 -0.202 3.803 3.960 0.075 0.000 0.218 115 G C 1.187 176.410 174.900 0.537 0.000 1.135 115 G CA -0.087 45.301 45.100 0.479 0.000 0.784 115 G HN 0.216 nan 8.290 nan 0.000 0.543 116 F N 2.476 122.609 119.950 0.306 0.000 2.102 116 F HA 0.042 4.609 4.527 0.065 0.000 0.298 116 F C 2.738 178.729 175.800 0.318 0.000 1.105 116 F CA 1.247 59.421 58.000 0.289 0.000 1.239 116 F CB -0.250 38.853 39.000 0.172 0.000 0.991 116 F HN 0.208 nan 8.300 nan 0.000 0.474 117 A N -0.550 122.408 122.820 0.230 0.000 1.972 117 A HA -0.222 4.142 4.320 0.075 0.000 0.219 117 A C 2.116 179.773 177.584 0.123 0.000 1.169 117 A CA 1.685 53.778 52.037 0.093 0.000 0.635 117 A CB -1.449 17.617 19.000 0.109 0.000 0.810 117 A HN 0.503 nan 8.150 nan 0.000 0.446 118 F N 1.560 121.533 119.950 0.037 0.000 2.187 118 F HA -0.087 4.481 4.527 0.068 0.000 0.295 118 F C 2.740 178.551 175.800 0.020 0.000 1.091 118 F CA 2.082 60.063 58.000 -0.032 0.000 1.308 118 F CB -0.619 38.274 39.000 -0.180 0.000 1.030 118 F HN 0.333 nan 8.300 nan 0.000 0.487 119 T N -2.785 111.908 114.554 0.232 0.000 2.822 119 T HA -0.255 4.140 4.350 0.075 0.000 0.270 119 T C 1.914 176.621 174.700 0.012 0.000 1.064 119 T CA 1.937 64.125 62.100 0.148 0.000 1.131 119 T CB -0.726 68.348 68.868 0.344 0.000 0.858 119 T HN 0.422 nan 8.240 nan 0.000 0.483 120 H N -0.285 118.764 119.070 -0.036 0.000 2.486 120 H HA 0.277 4.881 4.556 0.081 0.000 0.287 120 H C 2.682 177.945 175.328 -0.108 0.000 1.010 120 H CA 1.104 57.125 56.048 -0.045 0.000 1.324 120 H CB 0.159 29.791 29.762 -0.217 0.000 1.446 120 H HN 0.471 nan 8.280 nan 0.000 0.537 121 S N -0.277 115.372 115.700 -0.085 0.000 2.341 121 S HA -0.059 4.456 4.470 0.075 0.000 0.216 121 S C 1.584 176.017 174.600 -0.278 0.000 1.034 121 S CA 1.073 59.176 58.200 -0.161 0.000 0.964 121 S CB 0.424 63.538 63.200 -0.142 0.000 0.882 121 S HN 0.320 nan 8.310 nan 0.000 0.469 122 E N 0.103 119.967 120.200 -0.560 0.000 2.564 122 E HA 0.298 4.692 4.350 0.075 0.000 0.203 122 E C -0.174 176.113 176.600 -0.523 0.000 0.867 122 E CA 0.158 56.174 56.400 -0.639 0.000 1.250 122 E CB -0.136 28.976 29.700 -0.980 0.000 1.215 122 E HN 0.408 nan 8.360 nan 0.000 0.566 123 N N 0.814 119.158 118.700 -0.594 0.000 2.500 123 N HA 0.104 4.889 4.740 0.075 0.000 0.291 123 N C 0.191 175.702 175.510 0.002 0.000 1.092 123 N CA -0.143 52.815 53.050 -0.153 0.000 0.890 123 N CB 1.719 40.252 38.487 0.076 0.000 1.466 123 N HN -0.217 nan 8.380 nan 0.000 0.507 124 R N 3.450 123.902 120.500 -0.080 0.000 2.237 124 R HA 0.223 4.608 4.340 0.075 0.000 0.219 124 R C 0.519 176.719 176.300 -0.168 0.000 1.080 124 R CA 1.345 57.330 56.100 -0.191 0.000 0.995 124 R CB -0.252 29.865 30.300 -0.306 0.000 0.875 124 R HN 0.708 nan 8.270 nan 0.000 0.462 125 L N -0.084 121.116 121.223 -0.039 0.000 2.700 125 L HA 0.213 4.598 4.340 0.075 0.000 0.234 125 L C 0.185 177.065 176.870 0.016 0.000 1.156 125 L CA -0.587 54.211 54.840 -0.070 0.000 0.946 125 L CB -0.100 41.924 42.059 -0.058 0.000 1.216 125 L HN 0.241 nan 8.230 nan 0.000 0.493 126 W N 2.034 123.342 121.300 0.013 0.000 2.181 126 W HA 0.004 4.710 4.660 0.077 0.000 0.335 126 W C 0.940 177.487 176.519 0.047 0.000 1.310 126 W CA 0.389 57.792 57.345 0.098 0.000 1.226 126 W CB 0.940 30.594 29.460 0.324 0.000 1.155 126 W HN 0.193 nan 8.180 nan 0.000 0.565 127 R N 3.044 123.197 120.500 -0.579 0.000 2.197 127 R HA 0.101 4.486 4.340 0.075 0.000 0.188 127 R C 0.528 176.661 176.300 -0.278 0.000 1.015 127 R CA 0.195 56.071 56.100 -0.375 0.000 1.132 127 R CB 0.172 30.198 30.300 -0.458 0.000 1.134 127 R HN 0.318 nan 8.270 nan 0.000 0.560 128 K N 0.846 120.855 120.400 -0.652 0.000 2.318 128 K HA 0.120 4.484 4.320 0.075 0.000 0.243 128 K C 0.315 177.095 176.600 0.301 0.000 1.047 128 K CA 0.163 56.380 56.287 -0.116 0.000 0.937 128 K CB 0.650 33.049 32.500 -0.168 0.000 1.225 128 K HN 0.192 nan 8.250 nan 0.000 0.506 129 T N -1.073 113.644 114.554 0.272 0.000 2.753 129 T HA 0.187 4.582 4.350 0.075 0.000 0.309 129 T C 0.802 175.673 174.700 0.284 0.000 1.043 129 T CA -0.497 61.759 62.100 0.261 0.000 0.964 129 T CB 0.482 69.428 68.868 0.129 0.000 1.206 129 T HN 0.339 nan 8.240 nan 0.000 0.528 130 R N 0.451 121.004 120.500 0.087 0.000 2.613 130 R HA 0.247 4.631 4.340 0.075 0.000 0.361 130 R C 0.525 176.614 176.300 -0.352 0.000 1.072 130 R CA -0.203 55.832 56.100 -0.109 0.000 1.089 130 R CB -0.322 29.886 30.300 -0.153 0.000 1.343 130 R HN 0.856 nan 8.270 nan 0.000 0.571 131 S N 0.233 115.631 115.700 -0.504 0.000 2.558 131 S HA 0.193 4.708 4.470 0.075 0.000 0.288 131 S C 0.967 175.196 174.600 -0.618 0.000 1.318 131 S CA -0.582 56.988 58.200 -1.051 0.000 1.056 131 S CB 1.031 63.858 63.200 -0.621 0.000 0.853 131 S HN 0.119 nan 8.310 nan 0.000 0.505 132 V N -0.651 118.883 119.914 -0.634 0.000 3.284 132 V HA 0.997 5.162 4.120 0.075 0.000 0.309 132 V C -0.026 176.018 176.094 -0.084 0.000 1.190 132 V CA -0.483 61.702 62.300 -0.191 0.000 1.038 132 V CB 0.689 32.489 31.823 -0.039 0.000 1.198 132 V HN 1.309 nan 8.190 nan 0.000 0.465 133 T N -0.938 113.609 114.554 -0.011 0.000 1.407 133 T HA 0.364 4.759 4.350 0.075 0.000 0.727 133 T C -0.339 174.378 174.700 0.028 0.000 1.074 133 T CA 0.619 62.737 62.100 0.029 0.000 3.655 133 T CB -1.555 67.351 68.868 0.063 0.000 2.234 133 T HN 2.809 nan 8.240 nan 0.000 0.421 134 S N 0.588 116.308 115.700 0.032 0.000 4.131 134 S HA -0.050 4.465 4.470 0.075 0.000 0.634 134 S C -0.080 174.530 174.600 0.017 0.000 1.534 134 S CA 0.794 59.014 58.200 0.033 0.000 2.334 134 S CB -1.259 61.969 63.200 0.047 0.000 0.313 134 S HN 1.747 nan 8.310 nan 0.000 1.129 135 S N 1.236 116.942 115.700 0.009 0.000 2.577 135 S HA 0.656 5.171 4.470 0.075 0.000 0.239 135 S C -0.464 174.122 174.600 -0.023 0.000 1.236 135 S CA 0.470 58.669 58.200 -0.002 0.000 1.233 135 S CB 0.155 63.357 63.200 0.004 0.000 0.908 135 S HN 0.886 nan 8.310 nan 0.000 0.493 136 S N 1.200 116.884 115.700 -0.027 0.000 2.533 136 S HA 0.429 4.943 4.470 0.075 0.000 0.271 136 S C 0.054 174.633 174.600 -0.035 0.000 1.143 136 S CA -0.700 57.471 58.200 -0.049 0.000 0.891 136 S CB 0.608 63.750 63.200 -0.097 0.000 1.105 136 S HN 0.220 nan 8.310 nan 0.000 0.468 137 L N 1.358 122.560 121.223 -0.035 0.000 2.607 137 L HA 0.364 4.749 4.340 0.075 0.000 0.228 137 L C 0.518 177.376 176.870 -0.021 0.000 1.123 137 L CA 0.200 55.027 54.840 -0.022 0.000 0.890 137 L CB -1.787 40.264 42.059 -0.013 0.000 1.103 137 L HN 0.450 nan 8.230 nan 0.000 0.468 138 c N 1.564 120.143 118.600 -0.035 0.000 2.388 138 c HA 0.552 5.167 4.570 0.075 0.000 0.362 138 c C 0.855 174.940 174.090 -0.009 0.000 1.266 138 c CA -0.833 55.486 56.329 -0.016 0.000 2.028 138 c CB 2.080 44.554 42.510 -0.059 0.000 2.440 138 c HN 0.229 nan 8.230 nan 0.000 0.547 139 V N 4.570 124.515 119.914 0.051 0.000 2.483 139 V HA 0.956 5.121 4.120 0.075 0.000 0.295 139 V C 0.051 176.257 176.094 0.187 0.000 1.035 139 V CA 1.072 63.387 62.300 0.025 0.000 0.896 139 V CB 1.003 32.758 31.823 -0.113 0.000 0.986 139 V HN 1.629 nan 8.190 nan 0.000 0.447 140 G N 3.788 112.658 108.800 0.116 0.000 2.674 140 G HA2 0.178 4.183 3.960 0.075 0.000 0.686 140 G HA3 0.178 4.183 3.960 0.075 0.000 0.686 140 G C -1.320 173.709 174.900 0.215 0.000 1.195 140 G CA -0.316 44.909 45.100 0.208 0.000 0.776 140 G HN 1.480 nan 8.290 nan 0.000 0.654 141 V N 1.431 121.433 119.914 0.148 0.000 2.769 141 V HA 0.571 4.736 4.120 0.075 0.000 0.312 141 V C -0.101 176.051 176.094 0.096 0.000 1.061 141 V CA -0.544 61.816 62.300 0.100 0.000 0.931 141 V CB 1.971 33.763 31.823 -0.051 0.000 1.010 141 V HN 0.951 nan 8.190 nan 0.000 0.433 142 D N 3.048 123.506 120.400 0.096 0.000 2.367 142 D HA 0.206 4.891 4.640 0.075 0.000 0.255 142 D C 1.034 177.467 176.300 0.221 0.000 1.300 142 D CA 0.386 54.488 54.000 0.170 0.000 0.959 142 D CB 1.422 42.306 40.800 0.141 0.000 1.064 142 D HN 0.658 nan 8.370 nan 0.000 0.509 143 A N 4.347 127.313 122.820 0.243 0.000 2.125 143 A HA -0.199 4.166 4.320 0.075 0.000 0.219 143 A C 1.769 179.615 177.584 0.436 0.000 1.156 143 A CA 0.793 52.969 52.037 0.232 0.000 0.671 143 A CB -0.189 18.924 19.000 0.189 0.000 0.794 143 A HN 0.517 nan 8.150 nan 0.000 0.459 144 N N -0.895 118.054 118.700 0.416 0.000 2.251 144 N HA 0.081 4.866 4.740 0.075 0.000 0.217 144 N C 0.870 176.624 175.510 0.407 0.000 1.124 144 N CA 0.049 53.356 53.050 0.429 0.000 0.843 144 N CB 0.088 38.764 38.487 0.315 0.000 1.024 144 N HN 0.166 nan 8.380 nan 0.000 0.501 145 R N -0.788 119.943 120.500 0.385 0.000 2.531 145 R HA 0.248 4.633 4.340 0.075 0.000 0.316 145 R C 0.631 177.106 176.300 0.291 0.000 0.955 145 R CA -0.069 56.197 56.100 0.276 0.000 1.120 145 R CB -0.360 30.039 30.300 0.166 0.000 1.361 145 R HN 0.271 nan 8.270 nan 0.000 0.534 146 N N -0.238 118.671 118.700 0.348 0.000 2.280 146 N HA -0.000 4.784 4.740 0.075 0.000 0.192 146 N C -0.627 174.933 175.510 0.083 0.000 1.109 146 N CA -0.048 53.133 53.050 0.217 0.000 0.855 146 N CB 0.438 38.913 38.487 -0.021 0.000 0.974 146 N HN -0.043 nan 8.380 nan 0.000 0.482 147 W N 0.839 122.222 121.300 0.138 0.000 2.283 147 W HA 0.251 4.955 4.660 0.074 0.000 0.341 147 W C 0.557 177.148 176.519 0.121 0.000 1.206 147 W CA -0.668 56.681 57.345 0.006 0.000 1.294 147 W CB 0.214 29.672 29.460 -0.002 0.000 1.154 147 W HN -0.087 nan 8.180 nan 0.000 0.613 148 D N 1.479 122.002 120.400 0.205 0.000 2.713 148 D HA 0.390 5.075 4.640 0.075 0.000 0.229 148 D C -0.865 175.614 176.300 0.297 0.000 1.136 148 D CA 0.095 54.221 54.000 0.210 0.000 1.010 148 D CB -0.584 40.294 40.800 0.131 0.000 1.084 148 D HN 0.349 nan 8.370 nan 0.000 0.495 149 A N 0.876 123.809 122.820 0.189 0.000 2.745 149 A HA 0.585 4.950 4.320 0.075 0.000 0.301 149 A C 0.883 178.129 177.584 -0.564 0.000 1.188 149 A CA -0.300 51.685 52.037 -0.088 0.000 0.746 149 A CB 0.436 19.598 19.000 0.270 0.000 1.207 149 A HN 0.413 nan 8.150 nan 0.000 0.432 150 G N 1.014 109.343 108.800 -0.784 0.000 2.273 150 G HA2 -0.218 3.787 3.960 0.075 0.000 0.280 150 G HA3 -0.218 3.787 3.960 0.075 0.000 0.280 150 G C 0.073 174.847 174.900 -0.210 0.000 1.047 150 G CA 0.332 45.037 45.100 -0.659 0.000 0.869 150 G HN 1.661 nan 8.290 nan 0.000 0.502 151 F N 0.578 120.411 119.950 -0.195 0.000 2.629 151 F HA 0.360 4.931 4.527 0.074 0.000 0.377 151 F C 1.593 177.297 175.800 -0.161 0.000 1.101 151 F CA 1.709 59.627 58.000 -0.137 0.000 1.301 151 F CB 0.508 39.433 39.000 -0.124 0.000 1.062 151 F HN 1.175 nan 8.300 nan 0.000 0.583 152 G N 3.794 112.008 108.800 -0.977 0.000 2.205 152 G HA2 -0.305 3.700 3.960 0.075 0.000 0.261 152 G HA3 -0.305 3.700 3.960 0.075 0.000 0.261 152 G C 0.638 175.391 174.900 -0.244 0.000 0.980 152 G CA 0.341 44.967 45.100 -0.791 0.000 0.632 152 G HN 0.711 nan 8.290 nan 0.000 0.533 153 K N 0.517 120.824 120.400 -0.155 0.000 2.386 153 K HA 0.644 5.009 4.320 0.075 0.000 0.249 153 K C 1.088 177.683 176.600 -0.009 0.000 1.055 153 K CA -0.133 56.131 56.287 -0.038 0.000 0.930 153 K CB 0.279 32.786 32.500 0.011 0.000 1.230 153 K HN 0.556 nan 8.250 nan 0.000 0.507 154 A N -0.141 122.689 122.820 0.017 0.000 2.462 154 A HA 0.426 4.790 4.320 0.075 0.000 0.243 154 A C 0.847 178.446 177.584 0.024 0.000 1.076 154 A CA 0.733 52.779 52.037 0.014 0.000 0.773 154 A CB -0.471 18.537 19.000 0.013 0.000 1.010 154 A HN 0.824 nan 8.150 nan 0.000 0.493 155 G N -0.380 108.420 108.800 -0.001 0.000 2.159 155 G HA2 0.429 4.434 3.960 0.075 0.000 0.170 155 G HA3 0.429 4.434 3.960 0.075 0.000 0.170 155 G C 0.026 174.922 174.900 -0.006 0.000 1.007 155 G CA 0.214 45.312 45.100 -0.003 0.000 0.672 155 G HN 2.437 nan 8.290 nan 0.000 0.507 156 A N -0.929 121.885 122.820 -0.009 0.000 2.594 156 A HA 0.888 5.253 4.320 0.075 0.000 0.296 156 A C -0.253 177.303 177.584 -0.046 0.000 1.061 156 A CA 0.546 52.577 52.037 -0.010 0.000 0.689 156 A CB 1.109 20.141 19.000 0.054 0.000 1.280 156 A HN 1.698 nan 8.150 nan 0.000 0.406 157 S N 0.221 115.842 115.700 -0.133 0.000 2.554 157 S HA 0.471 4.986 4.470 0.075 0.000 0.278 157 S C 1.190 175.561 174.600 -0.382 0.000 1.242 157 S CA 0.288 58.393 58.200 -0.159 0.000 1.051 157 S CB 0.762 63.902 63.200 -0.100 0.000 0.986 157 S HN 1.796 nan 8.310 nan 0.000 0.502 158 S N 2.886 118.458 115.700 -0.214 0.000 2.575 158 S HA 0.162 4.677 4.470 0.075 0.000 0.215 158 S C 0.623 175.222 174.600 -0.003 0.000 0.966 158 S CA -0.308 57.817 58.200 -0.125 0.000 0.911 158 S CB -0.059 63.200 63.200 0.097 0.000 0.780 158 S HN 0.528 nan 8.310 nan 0.000 0.514 159 S N 2.759 118.389 115.700 -0.116 0.000 2.499 159 S HA 0.396 4.911 4.470 0.075 0.000 0.275 159 S C -1.753 172.480 174.600 -0.610 0.000 1.257 159 S CA -1.590 56.455 58.200 -0.259 0.000 1.050 159 S CB 0.945 64.044 63.200 -0.168 0.000 0.937 159 S HN 0.081 nan 8.310 nan 0.000 0.490 160 P HA -0.009 nan 4.420 nan 0.000 0.218 160 P C 1.025 177.958 177.300 -0.612 0.000 1.149 160 P CA 0.933 63.203 63.100 -1.385 0.000 0.817 160 P CB 0.005 31.272 31.700 -0.721 0.000 0.785 161 c N -1.782 116.616 118.600 -0.337 0.000 2.481 161 c HA 0.109 4.723 4.570 0.075 0.000 0.275 161 c C 1.632 175.644 174.090 -0.131 0.000 1.419 161 c CA 0.066 56.295 56.329 -0.168 0.000 1.773 161 c CB -1.523 40.917 42.510 -0.118 0.000 1.862 161 c HN 0.209 nan 8.230 nan 0.000 0.530 162 S N 0.881 116.485 115.700 -0.160 0.000 2.562 162 S HA 0.019 4.534 4.470 0.075 0.000 0.281 162 S C 1.208 175.751 174.600 -0.096 0.000 1.333 162 S CA -0.030 58.103 58.200 -0.112 0.000 1.052 162 S CB 0.437 63.578 63.200 -0.098 0.000 0.884 162 S HN 0.421 nan 8.310 nan 0.000 0.506 163 E N 1.846 121.974 120.200 -0.121 0.000 2.358 163 E HA -0.032 4.363 4.350 0.075 0.000 0.195 163 E C 1.300 177.824 176.600 -0.126 0.000 1.010 163 E CA 0.904 57.200 56.400 -0.174 0.000 0.856 163 E CB -0.028 29.556 29.700 -0.192 0.000 0.795 163 E HN 0.819 nan 8.360 nan 0.000 0.504 164 T N -1.751 112.756 114.554 -0.079 0.000 3.269 164 T HA 0.089 4.484 4.350 0.075 0.000 0.269 164 T C 0.220 174.924 174.700 0.007 0.000 0.993 164 T CA -0.676 61.400 62.100 -0.041 0.000 0.909 164 T CB -0.710 68.116 68.868 -0.070 0.000 1.115 164 T HN -0.076 nan 8.240 nan 0.000 0.543 165 Y N 4.152 124.368 120.300 -0.141 0.000 2.712 165 Y HA 0.138 4.732 4.550 0.073 0.000 0.333 165 Y C 1.320 177.156 175.900 -0.107 0.000 1.225 165 Y CA -0.432 57.553 58.100 -0.191 0.000 1.499 165 Y CB 0.600 38.973 38.460 -0.145 0.000 1.288 165 Y HN 0.501 nan 8.280 nan 0.000 0.575 166 H N 3.079 121.947 119.070 -0.337 0.000 2.563 166 H HA 0.467 5.068 4.556 0.074 0.000 0.264 166 H C 1.017 176.099 175.328 -0.410 0.000 0.957 166 H CA -0.462 55.364 56.048 -0.369 0.000 1.173 166 H CB -0.382 29.095 29.762 -0.476 0.000 1.420 166 H HN 0.916 nan 8.280 nan 0.000 0.551 167 G N 0.901 109.193 108.800 -0.847 0.000 2.660 167 G HA2 -0.284 3.721 3.960 0.075 0.000 0.247 167 G HA3 -0.284 3.721 3.960 0.075 0.000 0.247 167 G C 0.651 175.473 174.900 -0.130 0.000 1.328 167 G CA -0.179 44.455 45.100 -0.777 0.000 0.884 167 G HN 0.500 nan 8.290 nan 0.000 0.531 168 K N -0.873 119.461 120.400 -0.112 0.000 2.062 168 K HA 0.212 4.577 4.320 0.075 0.000 0.205 168 K C 1.097 177.750 176.600 0.087 0.000 1.051 168 K CA 1.890 58.199 56.287 0.037 0.000 0.941 168 K CB -0.008 32.485 32.500 -0.010 0.000 0.719 168 K HN 1.119 nan 8.250 nan 0.000 0.440 169 Y N -1.937 118.274 120.300 -0.149 0.000 2.655 169 Y HA 0.650 5.244 4.550 0.075 0.000 0.336 169 Y C -0.969 174.247 175.900 -1.140 0.000 1.154 169 Y CA -2.162 55.561 58.100 -0.629 0.000 1.055 169 Y CB 0.731 38.956 38.460 -0.391 0.000 1.295 169 Y HN -0.034 nan 8.280 nan 0.000 0.465 170 A N 1.680 123.560 122.820 -1.566 0.000 2.567 170 A HA 0.225 4.590 4.320 0.075 0.000 0.240 170 A C 0.359 177.711 177.584 -0.387 0.000 1.053 170 A CA 0.750 52.196 52.037 -0.987 0.000 0.755 170 A CB -1.387 17.242 19.000 -0.618 0.000 0.978 170 A HN 1.075 nan 8.150 nan 0.000 0.507 171 N N 0.442 118.905 118.700 -0.395 0.000 2.829 171 N HA -0.249 4.536 4.740 0.075 0.000 0.250 171 N C 0.975 176.335 175.510 -0.250 0.000 1.090 171 N CA 0.757 53.593 53.050 -0.357 0.000 0.781 171 N CB -1.575 36.724 38.487 -0.313 0.000 1.124 171 N HN 0.918 nan 8.380 nan 0.000 0.559 172 S N -0.978 114.483 115.700 -0.400 0.000 2.428 172 S HA -0.071 4.444 4.470 0.075 0.000 0.230 172 S C 0.655 175.088 174.600 -0.279 0.000 1.014 172 S CA 0.674 58.540 58.200 -0.557 0.000 0.957 172 S CB 0.250 62.857 63.200 -0.989 0.000 0.784 172 S HN 0.203 nan 8.310 nan 0.000 0.499 173 E N 1.380 121.436 120.200 -0.241 0.000 2.229 173 E HA 0.239 4.634 4.350 0.075 0.000 0.283 173 E C 0.770 177.304 176.600 -0.110 0.000 1.030 173 E CA -0.232 56.088 56.400 -0.135 0.000 0.836 173 E CB 1.735 31.367 29.700 -0.113 0.000 1.068 173 E HN 0.075 nan 8.360 nan 0.000 0.401 174 V N 3.669 123.569 119.914 -0.025 0.000 2.759 174 V HA -0.244 3.921 4.120 0.075 0.000 0.256 174 V C 1.209 177.286 176.094 -0.028 0.000 1.080 174 V CA 1.825 64.113 62.300 -0.020 0.000 1.101 174 V CB -0.056 31.786 31.823 0.031 0.000 0.698 174 V HN 0.520 nan 8.190 nan 0.000 0.477 175 E N -0.294 119.904 120.200 -0.003 0.000 2.150 175 E HA -0.127 4.267 4.350 0.075 0.000 0.193 175 E C 2.018 178.600 176.600 -0.030 0.000 0.985 175 E CA 1.415 57.830 56.400 0.026 0.000 0.814 175 E CB -0.253 29.499 29.700 0.086 0.000 0.752 175 E HN 0.539 nan 8.360 nan 0.000 0.466 176 V N 0.578 120.380 119.914 -0.186 0.000 2.331 176 V HA -0.140 4.025 4.120 0.075 0.000 0.242 176 V C 2.125 177.898 176.094 -0.536 0.000 1.034 176 V CA 1.192 63.182 62.300 -0.517 0.000 1.027 176 V CB -0.360 30.968 31.823 -0.825 0.000 0.667 176 V HN 0.091 nan 8.190 nan 0.000 0.457 177 K N 1.260 121.423 120.400 -0.396 0.000 2.089 177 K HA -0.196 4.169 4.320 0.075 0.000 0.210 177 K C 2.267 178.761 176.600 -0.177 0.000 1.048 177 K CA 2.263 58.376 56.287 -0.290 0.000 0.926 177 K CB -0.934 31.460 32.500 -0.178 0.000 0.714 177 K HN 0.463 nan 8.250 nan 0.000 0.448 178 S N 0.181 115.821 115.700 -0.100 0.000 2.368 178 S HA -0.121 4.393 4.470 0.075 0.000 0.225 178 S C 1.843 176.460 174.600 0.029 0.000 1.030 178 S CA 1.403 59.599 58.200 -0.007 0.000 0.999 178 S CB -0.303 62.910 63.200 0.021 0.000 0.844 178 S HN 0.196 nan 8.310 nan 0.000 0.459 179 I N 1.220 121.771 120.570 -0.031 0.000 2.286 179 I HA -0.067 4.147 4.170 0.075 0.000 0.245 179 I C 2.265 178.332 176.117 -0.083 0.000 1.104 179 I CA 0.477 61.754 61.300 -0.039 0.000 1.397 179 I CB -1.106 36.900 38.000 0.010 0.000 1.072 179 I HN 0.064 nan 8.210 nan 0.000 0.417 180 V N 1.021 120.772 119.914 -0.272 0.000 2.250 180 V HA -0.367 3.798 4.120 0.075 0.000 0.250 180 V C 2.218 178.309 176.094 -0.005 0.000 1.060 180 V CA 2.333 64.443 62.300 -0.317 0.000 1.030 180 V CB -0.712 30.788 31.823 -0.540 0.000 0.643 180 V HN 0.384 nan 8.190 nan 0.000 0.445 181 D N -0.965 119.435 120.400 -0.000 0.000 2.084 181 D HA -0.159 4.526 4.640 0.075 0.000 0.196 181 D C 1.872 178.234 176.300 0.102 0.000 0.985 181 D CA 1.308 55.343 54.000 0.058 0.000 0.826 181 D CB -0.428 40.410 40.800 0.062 0.000 0.978 181 D HN 0.423 nan 8.370 nan 0.000 0.456 182 F N 1.593 121.564 119.950 0.036 0.000 2.095 182 F HA -0.246 4.329 4.527 0.080 0.000 0.298 182 F C 2.210 178.100 175.800 0.150 0.000 1.104 182 F CA 1.165 59.217 58.000 0.086 0.000 1.232 182 F CB -0.392 38.648 39.000 0.068 0.000 0.987 182 F HN -0.195 nan 8.300 nan 0.000 0.475 183 V N 0.422 120.317 119.914 -0.032 0.000 2.343 183 V HA -0.309 3.855 4.120 0.075 0.000 0.247 183 V C 2.391 178.572 176.094 0.146 0.000 1.051 183 V CA 2.225 64.527 62.300 0.002 0.000 1.036 183 V CB -0.792 30.978 31.823 -0.089 0.000 0.654 183 V HN 0.267 nan 8.190 nan 0.000 0.451 184 K N 0.213 120.709 120.400 0.160 0.000 2.032 184 K HA -0.194 4.171 4.320 0.075 0.000 0.209 184 K C 2.104 178.742 176.600 0.063 0.000 1.048 184 K CA 1.802 58.170 56.287 0.134 0.000 0.927 184 K CB -0.302 32.287 32.500 0.147 0.000 0.712 184 K HN 0.395 nan 8.250 nan 0.000 0.441 185 N N 0.174 118.878 118.700 0.006 0.000 2.166 185 N HA -0.163 4.621 4.740 0.075 0.000 0.186 185 N C 1.630 177.095 175.510 -0.075 0.000 1.019 185 N CA 1.202 54.229 53.050 -0.039 0.000 0.856 185 N CB -0.337 38.115 38.487 -0.057 0.000 0.993 185 N HN 0.350 nan 8.380 nan 0.000 0.426 186 H N -0.592 118.339 119.070 -0.231 0.000 2.326 186 H HA 0.016 4.616 4.556 0.074 0.000 0.301 186 H C 1.335 176.602 175.328 -0.102 0.000 1.081 186 H CA 1.987 57.897 56.048 -0.230 0.000 1.334 186 H CB -0.313 29.266 29.762 -0.306 0.000 1.385 186 H HN 0.259 nan 8.280 nan 0.000 0.504 187 G N -0.090 108.844 108.800 0.223 0.000 2.189 187 G HA2 -0.352 3.653 3.960 0.075 0.000 0.267 187 G HA3 -0.352 3.653 3.960 0.075 0.000 0.267 187 G C 0.653 175.659 174.900 0.176 0.000 0.975 187 G CA 0.732 45.920 45.100 0.146 0.000 0.644 187 G HN 0.565 nan 8.290 nan 0.000 0.537 188 N N -0.586 118.324 118.700 0.350 0.000 2.451 188 N HA 0.344 5.129 4.740 0.075 0.000 0.271 188 N C -0.402 175.136 175.510 0.046 0.000 1.410 188 N CA -0.555 52.618 53.050 0.206 0.000 0.884 188 N CB 0.081 38.657 38.487 0.150 0.000 1.332 188 N HN 0.184 nan 8.380 nan 0.000 0.498 189 F N 0.946 120.949 119.950 0.087 0.000 2.427 189 F HA 0.283 4.854 4.527 0.074 0.000 0.352 189 F C 1.791 177.681 175.800 0.149 0.000 1.100 189 F CA -0.051 58.004 58.000 0.092 0.000 1.191 189 F CB 1.279 40.338 39.000 0.099 0.000 1.128 189 F HN -0.161 nan 8.300 nan 0.000 0.533 190 K N 2.170 122.796 120.400 0.377 0.000 2.365 190 K HA 0.413 4.777 4.320 0.075 0.000 0.195 190 K C 0.137 177.015 176.600 0.463 0.000 1.079 190 K CA 0.313 56.808 56.287 0.347 0.000 0.979 190 K CB 0.620 33.301 32.500 0.301 0.000 0.929 190 K HN 0.523 nan 8.250 nan 0.000 0.523 191 A N 0.966 124.098 122.820 0.520 0.000 2.498 191 A HA 0.731 5.096 4.320 0.075 0.000 0.298 191 A C -1.836 176.127 177.584 0.632 0.000 1.075 191 A CA -0.558 51.820 52.037 0.568 0.000 0.714 191 A CB 1.327 20.631 19.000 0.508 0.000 1.299 191 A HN 0.125 nan 8.150 nan 0.000 0.407 192 F N 1.825 122.042 119.950 0.446 0.000 2.831 192 F HA 0.614 5.186 4.527 0.075 0.000 0.346 192 F C -1.995 174.088 175.800 0.471 0.000 1.224 192 F CA -0.586 57.691 58.000 0.463 0.000 1.048 192 F CB 1.293 40.471 39.000 0.296 0.000 1.339 192 F HN 0.387 nan 8.300 nan 0.000 0.514 193 L N 4.164 125.575 121.223 0.313 0.000 2.346 193 L HA 0.674 5.059 4.340 0.075 0.000 0.276 193 L C -0.562 176.466 176.870 0.263 0.000 1.006 193 L CA -0.655 54.427 54.840 0.403 0.000 0.817 193 L CB 2.216 44.515 42.059 0.399 0.000 1.272 193 L HN 0.526 nan 8.230 nan 0.000 0.421 194 S N 3.900 119.836 115.700 0.394 0.000 2.605 194 S HA 0.678 5.193 4.470 0.075 0.000 0.308 194 S C -0.583 174.275 174.600 0.430 0.000 1.113 194 S CA -0.600 57.809 58.200 0.348 0.000 1.049 194 S CB 1.551 64.998 63.200 0.412 0.000 1.001 194 S HN 0.261 nan 8.310 nan 0.000 0.480 195 I N 4.060 124.794 120.570 0.274 0.000 2.331 195 I HA 0.419 4.633 4.170 0.075 0.000 0.292 195 I C 0.565 176.789 176.117 0.179 0.000 0.998 195 I CA -0.136 61.327 61.300 0.273 0.000 1.267 195 I CB 0.192 38.273 38.000 0.133 0.000 1.386 195 I HN 0.668 nan 8.210 nan 0.000 0.476 196 H N 3.285 122.520 119.070 0.276 0.000 2.927 196 H HA 0.691 5.293 4.556 0.076 0.000 0.316 196 H C -0.257 175.240 175.328 0.281 0.000 1.403 196 H CA -0.495 55.720 56.048 0.278 0.000 1.288 196 H CB 2.560 32.492 29.762 0.283 0.000 1.944 196 H HN 0.667 nan 8.280 nan 0.000 0.629 197 S N -0.279 115.688 115.700 0.445 0.000 2.705 197 S HA 0.481 4.995 4.470 0.075 0.000 0.280 197 S C -1.380 173.421 174.600 0.334 0.000 1.174 197 S CA -0.859 57.564 58.200 0.372 0.000 0.823 197 S CB 1.571 65.001 63.200 0.382 0.000 1.162 197 S HN 0.592 nan 8.310 nan 0.000 0.487 198 Y N -0.839 119.525 120.300 0.107 0.000 2.568 198 Y HA 0.867 5.461 4.550 0.074 0.000 0.327 198 Y C 0.599 176.472 175.900 -0.045 0.000 1.163 198 Y CA -0.478 57.620 58.100 -0.002 0.000 1.219 198 Y CB 1.457 39.837 38.460 -0.133 0.000 1.308 198 Y HN 1.397 nan 8.280 nan 0.000 0.503 199 S N -1.754 113.924 115.700 -0.036 0.000 4.702 199 S HA -0.076 4.439 4.470 0.075 0.000 0.037 199 S C -0.644 173.855 174.600 -0.168 0.000 0.861 199 S CA -0.173 57.995 58.200 -0.053 0.000 0.904 199 S CB -2.037 61.030 63.200 -0.222 0.000 0.333 199 S HN 0.892 nan 8.310 nan 0.000 0.804 200 Q N 0.632 120.251 119.800 -0.302 0.000 2.449 200 Q HA -0.121 4.263 4.340 0.075 0.000 0.351 200 Q C -0.942 174.599 176.000 -0.765 0.000 1.456 200 Q CA 1.227 56.484 55.803 -0.910 0.000 0.951 200 Q CB -1.538 26.769 28.738 -0.718 0.000 1.153 200 Q HN 0.802 nan 8.270 nan 0.000 0.341 201 L N 0.897 121.877 121.223 -0.406 0.000 2.422 201 L HA 0.719 5.103 4.340 0.075 0.000 0.264 201 L C -0.457 176.519 176.870 0.176 0.000 0.984 201 L CA -0.864 53.951 54.840 -0.043 0.000 0.819 201 L CB 1.870 43.883 42.059 -0.077 0.000 1.330 201 L HN 0.244 nan 8.230 nan 0.000 0.410 202 L N 3.245 124.575 121.223 0.177 0.000 2.333 202 L HA 0.596 4.981 4.340 0.075 0.000 0.280 202 L C -1.521 175.398 176.870 0.082 0.000 1.004 202 L CA -0.739 54.091 54.840 -0.016 0.000 0.820 202 L CB 1.811 43.746 42.059 -0.205 0.000 1.247 202 L HN 0.392 nan 8.230 nan 0.000 0.416 203 L N 5.131 126.414 121.223 0.100 0.000 2.385 203 L HA 0.513 4.898 4.340 0.075 0.000 0.273 203 L C -0.662 176.300 176.870 0.154 0.000 0.990 203 L CA -0.477 54.382 54.840 0.031 0.000 0.821 203 L CB 1.691 43.732 42.059 -0.031 0.000 1.279 203 L HN 0.400 nan 8.230 nan 0.000 0.412 204 Y N 1.840 122.151 120.300 0.018 0.000 2.621 204 Y HA 0.906 5.500 4.550 0.074 0.000 0.334 204 Y C -2.694 173.048 175.900 -0.263 0.000 1.074 204 Y CA -3.546 54.428 58.100 -0.210 0.000 1.149 204 Y CB 0.325 38.581 38.460 -0.340 0.000 1.302 204 Y HN 0.417 nan 8.280 nan 0.000 0.501 205 P HA 0.177 nan 4.420 nan 0.000 0.274 205 P C -1.467 175.540 177.300 -0.488 0.000 1.231 205 P CA 0.188 63.017 63.100 -0.452 0.000 0.790 205 P CB 0.439 31.627 31.700 -0.853 0.000 0.951 206 Y N -0.623 119.539 120.300 -0.229 0.000 2.602 206 Y HA 0.569 5.164 4.550 0.074 0.000 0.330 206 Y C 1.785 177.571 175.900 -0.191 0.000 1.114 206 Y CA -0.122 57.830 58.100 -0.247 0.000 1.182 206 Y CB 0.919 39.111 38.460 -0.447 0.000 1.305 206 Y HN 0.411 nan 8.280 nan 0.000 0.502 207 G N -0.790 108.081 108.800 0.118 0.000 2.673 207 G HA2 -0.115 3.890 3.960 0.075 0.000 0.208 207 G HA3 -0.115 3.890 3.960 0.075 0.000 0.208 207 G C 0.960 175.905 174.900 0.075 0.000 1.128 207 G CA 0.327 45.479 45.100 0.087 0.000 0.805 207 G HN 0.747 nan 8.290 nan 0.000 0.526 208 Y N 0.155 120.506 120.300 0.086 0.000 2.490 208 Y HA 0.435 5.030 4.550 0.075 0.000 0.285 208 Y C 0.928 176.810 175.900 -0.031 0.000 1.117 208 Y CA 0.374 58.487 58.100 0.022 0.000 1.262 208 Y CB -0.302 38.164 38.460 0.009 0.000 1.043 208 Y HN 0.014 nan 8.280 nan 0.000 0.553 209 T N 0.080 114.298 114.554 -0.560 0.000 2.907 209 T HA 0.324 4.719 4.350 0.075 0.000 0.292 209 T C 0.901 175.483 174.700 -0.197 0.000 1.043 209 T CA -0.018 61.840 62.100 -0.403 0.000 1.003 209 T CB 1.590 70.049 68.868 -0.682 0.000 1.084 209 T HN 0.318 nan 8.240 nan 0.000 0.483 210 T N 0.535 115.028 114.554 -0.102 0.000 3.081 210 T HA 0.144 4.538 4.350 0.075 0.000 0.255 210 T C 0.918 175.601 174.700 -0.028 0.000 1.113 210 T CA 0.119 62.190 62.100 -0.048 0.000 1.082 210 T CB -0.090 68.761 68.868 -0.028 0.000 0.939 210 T HN 0.629 nan 8.240 nan 0.000 0.506 211 Q N 2.030 121.799 119.800 -0.051 0.000 2.330 211 Q HA 0.160 4.545 4.340 0.075 0.000 0.279 211 Q C -0.775 175.284 176.000 0.098 0.000 1.024 211 Q CA -0.062 55.743 55.803 0.004 0.000 0.900 211 Q CB 0.470 29.192 28.738 -0.027 0.000 1.221 211 Q HN 0.289 nan 8.270 nan 0.000 0.396 212 S N 4.406 120.152 115.700 0.076 0.000 2.549 212 S HA 0.195 4.709 4.470 0.075 0.000 0.279 212 S C 0.461 175.106 174.600 0.074 0.000 1.321 212 S CA -0.575 57.662 58.200 0.062 0.000 1.054 212 S CB 0.114 63.338 63.200 0.040 0.000 0.899 212 S HN 0.586 nan 8.310 nan 0.000 0.497 213 I N 1.026 121.568 120.570 -0.047 0.000 2.779 213 I HA 0.283 4.498 4.170 0.075 0.000 0.285 213 I C -1.845 174.270 176.117 -0.004 0.000 1.134 213 I CA -2.033 59.200 61.300 -0.113 0.000 1.398 213 I CB 0.248 37.925 38.000 -0.539 0.000 1.404 213 I HN 0.344 nan 8.210 nan 0.000 0.587 214 P HA -0.034 nan 4.420 nan 0.000 0.230 214 P C 0.313 177.630 177.300 0.027 0.000 1.158 214 P CA 0.984 64.116 63.100 0.055 0.000 0.769 214 P CB 0.025 31.768 31.700 0.071 0.000 0.807 215 D N -0.994 119.415 120.400 0.015 0.000 2.402 215 D HA 0.015 4.700 4.640 0.075 0.000 0.216 215 D C 1.689 177.924 176.300 -0.108 0.000 1.128 215 D CA -0.140 53.845 54.000 -0.025 0.000 0.833 215 D CB 0.178 40.988 40.800 0.016 0.000 0.971 215 D HN 0.041 nan 8.370 nan 0.000 0.503 216 K N 0.879 121.216 120.400 -0.105 0.000 2.020 216 K HA -0.140 4.224 4.320 0.075 0.000 0.212 216 K C 1.469 177.987 176.600 -0.137 0.000 1.050 216 K CA 1.271 57.477 56.287 -0.134 0.000 0.929 216 K CB -0.153 32.339 32.500 -0.013 0.000 0.714 216 K HN 0.040 nan 8.250 nan 0.000 0.443 217 T N 0.994 115.516 114.554 -0.053 0.000 2.684 217 T HA -0.186 4.209 4.350 0.075 0.000 0.267 217 T C 1.814 176.488 174.700 -0.043 0.000 1.036 217 T CA 1.837 63.922 62.100 -0.026 0.000 1.148 217 T CB -0.180 68.689 68.868 0.003 0.000 0.863 217 T HN 0.467 nan 8.240 nan 0.000 0.436 218 E N 0.263 120.442 120.200 -0.035 0.000 2.031 218 E HA -0.120 4.274 4.350 0.075 0.000 0.193 218 E C 2.101 178.660 176.600 -0.068 0.000 0.994 218 E CA 0.893 57.288 56.400 -0.008 0.000 0.800 218 E CB -0.167 29.576 29.700 0.072 0.000 0.752 218 E HN 0.230 nan 8.360 nan 0.000 0.447 219 L N 1.787 122.926 121.223 -0.141 0.000 2.131 219 L HA -0.155 4.229 4.340 0.075 0.000 0.210 219 L C 2.211 178.903 176.870 -0.296 0.000 1.092 219 L CA 1.357 56.098 54.840 -0.166 0.000 0.759 219 L CB -0.608 41.151 42.059 -0.501 0.000 0.903 219 L HN 0.281 nan 8.230 nan 0.000 0.435 220 N N -0.769 117.715 118.700 -0.359 0.000 2.171 220 N HA -0.225 4.559 4.740 0.075 0.000 0.184 220 N C 1.890 177.383 175.510 -0.029 0.000 1.021 220 N CA 1.005 54.010 53.050 -0.075 0.000 0.854 220 N CB 0.229 38.757 38.487 0.068 0.000 0.994 220 N HN 0.335 nan 8.380 nan 0.000 0.426 221 Q N 0.890 120.644 119.800 -0.077 0.000 2.119 221 Q HA -0.006 4.378 4.340 0.075 0.000 0.201 221 Q C 1.991 177.867 176.000 -0.205 0.000 0.972 221 Q CA 1.116 56.859 55.803 -0.101 0.000 0.847 221 Q CB -0.240 28.462 28.738 -0.059 0.000 0.903 221 Q HN 0.144 nan 8.270 nan 0.000 0.433 222 V N 0.927 120.683 119.914 -0.264 0.000 2.287 222 V HA -0.311 3.854 4.120 0.075 0.000 0.248 222 V C 2.326 178.164 176.094 -0.426 0.000 1.053 222 V CA 1.897 63.969 62.300 -0.380 0.000 1.027 222 V CB -1.405 30.172 31.823 -0.410 0.000 0.646 222 V HN 0.532 nan 8.190 nan 0.000 0.447 223 A N -0.356 122.246 122.820 -0.363 0.000 1.908 223 A HA -0.284 4.080 4.320 0.075 0.000 0.218 223 A C 2.374 179.531 177.584 -0.712 0.000 1.181 223 A CA 2.277 54.047 52.037 -0.445 0.000 0.627 223 A CB -0.494 18.494 19.000 -0.021 0.000 0.818 223 A HN 0.545 nan 8.150 nan 0.000 0.445 224 K N -0.439 119.510 120.400 -0.752 0.000 2.025 224 K HA -0.093 4.272 4.320 0.075 0.000 0.207 224 K C 2.242 178.593 176.600 -0.415 0.000 1.049 224 K CA 1.507 57.311 56.287 -0.804 0.000 0.933 224 K CB -0.225 32.032 32.500 -0.405 0.000 0.714 224 K HN 0.392 nan 8.250 nan 0.000 0.438 225 S N 0.490 116.003 115.700 -0.311 0.000 2.370 225 S HA -0.147 4.368 4.470 0.075 0.000 0.226 225 S C 1.937 176.397 174.600 -0.234 0.000 1.033 225 S CA 1.255 59.320 58.200 -0.225 0.000 1.011 225 S CB -0.234 62.847 63.200 -0.198 0.000 0.852 225 S HN 0.531 nan 8.310 nan 0.000 0.457 226 A N 0.786 123.427 122.820 -0.298 0.000 1.873 226 A HA -0.023 4.341 4.320 0.075 0.000 0.215 226 A C 2.306 179.746 177.584 -0.240 0.000 1.186 226 A CA 1.375 53.249 52.037 -0.271 0.000 0.616 226 A CB -0.875 17.922 19.000 -0.339 0.000 0.823 226 A HN 0.343 nan 8.150 nan 0.000 0.442 227 V N -0.145 119.595 119.914 -0.290 0.000 2.407 227 V HA -0.246 3.919 4.120 0.075 0.000 0.248 227 V C 2.990 179.010 176.094 -0.125 0.000 1.055 227 V CA 1.904 64.077 62.300 -0.212 0.000 1.049 227 V CB -1.028 30.685 31.823 -0.183 0.000 0.662 227 V HN 0.626 nan 8.190 nan 0.000 0.455 228 A N -0.168 122.574 122.820 -0.131 0.000 1.872 228 A HA -0.035 4.330 4.320 0.075 0.000 0.214 228 A C 2.474 180.011 177.584 -0.078 0.000 1.187 228 A CA 1.782 53.771 52.037 -0.080 0.000 0.614 228 A CB -0.878 18.074 19.000 -0.080 0.000 0.826 228 A HN 0.547 nan 8.150 nan 0.000 0.442 229 A N 0.061 122.817 122.820 -0.107 0.000 1.896 229 A HA -0.238 4.126 4.320 0.075 0.000 0.220 229 A C 2.273 179.800 177.584 -0.095 0.000 1.206 229 A CA 1.915 53.888 52.037 -0.106 0.000 0.647 229 A CB -0.903 18.017 19.000 -0.134 0.000 0.828 229 A HN 0.784 nan 8.150 nan 0.000 0.455 230 L N -0.705 120.451 121.223 -0.112 0.000 2.017 230 L HA -0.180 4.205 4.340 0.075 0.000 0.208 230 L C 2.481 179.325 176.870 -0.042 0.000 1.073 230 L CA 2.408 57.189 54.840 -0.099 0.000 0.745 230 L CB -0.324 41.606 42.059 -0.215 0.000 0.894 230 L HN 0.479 nan 8.230 nan 0.000 0.432 231 K N -0.287 120.096 120.400 -0.028 0.000 2.442 231 K HA -0.165 4.200 4.320 0.075 0.000 0.198 231 K C 2.033 178.635 176.600 0.003 0.000 1.044 231 K CA 1.230 57.534 56.287 0.028 0.000 0.948 231 K CB -0.056 32.465 32.500 0.034 0.000 0.762 231 K HN 0.597 nan 8.250 nan 0.000 0.472 232 S N -0.118 115.559 115.700 -0.038 0.000 2.453 232 S HA -0.053 4.462 4.470 0.075 0.000 0.231 232 S C 1.804 176.334 174.600 -0.117 0.000 1.005 232 S CA 0.363 58.526 58.200 -0.060 0.000 0.949 232 S CB -0.094 63.071 63.200 -0.060 0.000 0.774 232 S HN 0.305 nan 8.310 nan 0.000 0.510 233 L N -1.357 119.759 121.223 -0.178 0.000 2.130 233 L HA 0.191 4.576 4.340 0.075 0.000 0.200 233 L C 1.487 178.057 176.870 -0.501 0.000 1.075 233 L CA 1.154 55.737 54.840 -0.429 0.000 0.768 233 L CB -0.076 41.572 42.059 -0.685 0.000 0.933 233 L HN 0.355 nan 8.230 nan 0.000 0.451 234 Y N -1.486 118.832 120.300 0.029 0.000 2.563 234 Y HA 0.333 4.927 4.550 0.074 0.000 0.250 234 Y C 1.342 177.267 175.900 0.041 0.000 1.126 234 Y CA 0.125 58.244 58.100 0.032 0.000 1.231 234 Y CB 0.599 39.078 38.460 0.031 0.000 1.288 234 Y HN 0.168 nan 8.280 nan 0.000 0.537 235 G N 1.078 109.957 108.800 0.132 0.000 2.160 235 G HA2 -0.283 3.722 3.960 0.075 0.000 0.251 235 G HA3 -0.283 3.722 3.960 0.075 0.000 0.251 235 G C 0.088 175.071 174.900 0.139 0.000 1.008 235 G CA 0.443 45.608 45.100 0.108 0.000 0.724 235 G HN 0.223 nan 8.290 nan 0.000 0.514 236 T N 1.548 116.215 114.554 0.187 0.000 2.870 236 T HA 0.464 4.858 4.350 0.075 0.000 0.300 236 T C 0.647 175.507 174.700 0.266 0.000 0.989 236 T CA 0.739 62.977 62.100 0.229 0.000 1.139 236 T CB 1.117 70.163 68.868 0.297 0.000 0.920 236 T HN 0.398 nan 8.240 nan 0.000 0.537 237 S N 2.970 118.810 115.700 0.233 0.000 2.429 237 S HA 0.491 5.006 4.470 0.075 0.000 0.302 237 S C -0.987 173.775 174.600 0.271 0.000 1.115 237 S CA -0.710 57.621 58.200 0.218 0.000 1.095 237 S CB 0.369 63.643 63.200 0.124 0.000 0.987 237 S HN 0.564 nan 8.310 nan 0.000 0.474 238 Y N 1.427 121.781 120.300 0.090 0.000 2.429 238 Y HA 0.519 5.113 4.550 0.074 0.000 0.342 238 Y C 0.174 176.148 175.900 0.122 0.000 1.004 238 Y CA -0.934 57.224 58.100 0.097 0.000 1.075 238 Y CB 1.418 39.935 38.460 0.095 0.000 1.214 238 Y HN 0.431 nan 8.280 nan 0.000 0.455 239 K N 2.449 122.961 120.400 0.187 0.000 2.098 239 K HA 0.465 4.830 4.320 0.075 0.000 0.258 239 K C -1.525 175.202 176.600 0.210 0.000 0.973 239 K CA -0.483 55.871 56.287 0.113 0.000 0.898 239 K CB 0.906 33.386 32.500 -0.033 0.000 1.057 239 K HN 0.506 nan 8.250 nan 0.000 0.447 240 Y N -1.781 118.532 120.300 0.022 0.000 2.581 240 Y HA 0.879 5.474 4.550 0.074 0.000 0.345 240 Y C -0.006 175.875 175.900 -0.031 0.000 1.036 240 Y CA -1.309 56.800 58.100 0.015 0.000 1.042 240 Y CB 1.683 40.185 38.460 0.069 0.000 1.289 240 Y HN 0.648 nan 8.280 nan 0.000 0.471 241 G N 0.249 109.012 108.800 -0.062 0.000 2.324 241 G HA2 0.439 4.444 3.960 0.075 0.000 0.293 241 G HA3 0.439 4.444 3.960 0.075 0.000 0.293 241 G C -1.490 172.885 174.900 -0.875 0.000 1.297 241 G CA -0.560 44.305 45.100 -0.391 0.000 0.853 241 G HN 1.251 nan 8.290 nan 0.000 0.535 242 S N -0.811 114.347 115.700 -0.903 0.000 2.601 242 S HA 0.508 5.023 4.470 0.075 0.000 0.271 242 S C 1.683 176.055 174.600 -0.381 0.000 1.305 242 S CA -0.028 57.716 58.200 -0.759 0.000 1.022 242 S CB 1.022 63.948 63.200 -0.456 0.000 0.940 242 S HN 0.680 nan 8.310 nan 0.000 0.525 243 I N 1.713 122.121 120.570 -0.271 0.000 2.091 243 I HA -0.217 3.997 4.170 0.075 0.000 0.239 243 I C 2.457 178.491 176.117 -0.138 0.000 1.061 243 I CA 1.846 63.042 61.300 -0.173 0.000 1.317 243 I CB -0.481 37.471 38.000 -0.080 0.000 1.031 243 I HN 0.753 nan 8.210 nan 0.000 0.401 244 I N -0.082 120.436 120.570 -0.087 0.000 2.335 244 I HA -0.306 3.908 4.170 0.075 0.000 0.251 244 I C 2.359 178.442 176.117 -0.058 0.000 1.129 244 I CA 1.611 62.891 61.300 -0.033 0.000 1.402 244 I CB -0.034 37.952 38.000 -0.023 0.000 1.069 244 I HN 0.256 nan 8.210 nan 0.000 0.424 245 T N -0.593 113.898 114.554 -0.106 0.000 3.035 245 T HA -0.028 4.367 4.350 0.075 0.000 0.259 245 T C 1.565 176.191 174.700 -0.123 0.000 1.078 245 T CA 1.717 63.752 62.100 -0.108 0.000 1.132 245 T CB 0.088 68.880 68.868 -0.126 0.000 0.900 245 T HN 0.422 nan 8.240 nan 0.000 0.480 246 T N 0.304 114.760 114.554 -0.163 0.000 3.042 246 T HA 0.402 4.796 4.350 0.075 0.000 0.245 246 T C 1.622 176.206 174.700 -0.193 0.000 1.029 246 T CA 0.042 62.034 62.100 -0.181 0.000 1.120 246 T CB 0.402 69.144 68.868 -0.210 0.000 0.917 246 T HN 0.252 nan 8.240 nan 0.000 0.467 247 I N -0.613 119.813 120.570 -0.240 0.000 3.623 247 I HA 0.305 4.520 4.170 0.075 0.000 0.253 247 I C -1.189 174.741 176.117 -0.312 0.000 1.144 247 I CA -0.199 60.864 61.300 -0.396 0.000 1.461 247 I CB 1.284 38.886 38.000 -0.663 0.000 1.575 247 I HN 0.278 nan 8.210 nan 0.000 0.445 248 Y N -0.459 119.808 120.300 -0.055 0.000 2.879 248 Y HA 0.270 4.864 4.550 0.074 0.000 0.385 248 Y C -0.887 174.997 175.900 -0.026 0.000 1.153 248 Y CA -1.581 56.496 58.100 -0.039 0.000 1.245 248 Y CB -0.247 38.193 38.460 -0.034 0.000 1.472 248 Y HN 0.061 nan 8.280 nan 0.000 0.490 249 Q N 1.433 121.360 119.800 0.212 0.000 2.311 249 Q HA 0.626 5.011 4.340 0.075 0.000 0.272 249 Q C -0.909 175.208 176.000 0.195 0.000 1.012 249 Q CA 0.420 56.313 55.803 0.149 0.000 0.891 249 Q CB 0.689 29.475 28.738 0.080 0.000 1.201 249 Q HN 0.942 nan 8.270 nan 0.000 0.391 250 A N 2.917 125.858 122.820 0.200 0.000 2.459 250 A HA 0.524 4.889 4.320 0.075 0.000 0.296 250 A C -0.916 176.789 177.584 0.202 0.000 1.039 250 A CA -0.664 51.492 52.037 0.198 0.000 0.698 250 A CB 1.581 20.746 19.000 0.275 0.000 1.261 250 A HN 0.745 nan 8.150 nan 0.000 0.405 251 S N 0.966 116.760 115.700 0.158 0.000 2.565 251 S HA 0.690 5.204 4.470 0.075 0.000 0.290 251 S C 0.825 175.500 174.600 0.126 0.000 1.150 251 S CA 0.100 58.389 58.200 0.148 0.000 1.058 251 S CB 1.374 64.595 63.200 0.035 0.000 1.032 251 S HN 2.626 nan 8.310 nan 0.000 0.510 252 G N 1.024 109.913 108.800 0.149 0.000 2.198 252 G HA2 -0.024 3.980 3.960 0.075 0.000 0.257 252 G HA3 -0.024 3.980 3.960 0.075 0.000 0.257 252 G C 0.383 175.529 174.900 0.411 0.000 1.042 252 G CA -0.218 45.049 45.100 0.278 0.000 0.791 252 G HN 1.330 nan 8.290 nan 0.000 0.502 253 G N -1.030 107.953 108.800 0.304 0.000 2.425 253 G HA2 0.569 4.574 3.960 0.075 0.000 0.302 253 G HA3 0.569 4.574 3.960 0.075 0.000 0.302 253 G C 1.049 175.939 174.900 -0.017 0.000 1.159 253 G CA 0.895 46.097 45.100 0.170 0.000 0.865 253 G HN 0.599 nan 8.290 nan 0.000 0.515 254 S N 0.385 115.792 115.700 -0.489 0.000 2.368 254 S HA -0.182 4.332 4.470 0.075 0.000 0.226 254 S C 2.400 176.829 174.600 -0.286 0.000 1.044 254 S CA 1.038 58.670 58.200 -0.946 0.000 1.062 254 S CB -0.233 62.708 63.200 -0.431 0.000 0.931 254 S HN 0.450 nan 8.310 nan 0.000 0.440 255 I N 1.854 122.402 120.570 -0.037 0.000 2.315 255 I HA -0.101 4.113 4.170 0.075 0.000 0.248 255 I C 1.909 178.064 176.117 0.064 0.000 1.117 255 I CA 1.281 62.607 61.300 0.043 0.000 1.404 255 I CB -1.506 36.566 38.000 0.120 0.000 1.071 255 I HN 0.245 nan 8.210 nan 0.000 0.419 256 D N -0.608 119.908 120.400 0.194 0.000 2.117 256 D HA -0.246 4.439 4.640 0.075 0.000 0.197 256 D C 1.909 178.433 176.300 0.374 0.000 0.987 256 D CA 1.014 55.276 54.000 0.437 0.000 0.829 256 D CB -0.395 40.814 40.800 0.682 0.000 0.961 256 D HN 0.457 nan 8.370 nan 0.000 0.460 257 W N 2.055 123.427 121.300 0.119 0.000 2.354 257 W HA -0.231 4.475 4.660 0.077 0.000 0.315 257 W C 2.671 179.160 176.519 -0.050 0.000 1.206 257 W CA 2.839 60.231 57.345 0.078 0.000 1.290 257 W CB -0.644 28.922 29.460 0.177 0.000 1.152 257 W HN 0.019 nan 8.180 nan 0.000 0.489 258 S N -0.839 114.579 115.700 -0.470 0.000 2.370 258 S HA -0.349 4.165 4.470 0.075 0.000 0.226 258 S C 1.951 176.239 174.600 -0.519 0.000 1.033 258 S CA 1.468 59.147 58.200 -0.869 0.000 1.011 258 S CB -1.557 60.912 63.200 -1.219 0.000 0.852 258 S HN 0.491 nan 8.310 nan 0.000 0.457 259 Y N 3.069 123.154 120.300 -0.358 0.000 2.242 259 Y HA 0.023 4.618 4.550 0.074 0.000 0.291 259 Y C 2.056 177.824 175.900 -0.219 0.000 1.137 259 Y CA 1.662 59.607 58.100 -0.258 0.000 1.181 259 Y CB -0.588 37.734 38.460 -0.229 0.000 0.989 259 Y HN 0.240 nan 8.280 nan 0.000 0.527 260 N N 0.005 118.656 118.700 -0.082 0.000 2.381 260 N HA -0.129 4.656 4.740 0.075 0.000 0.182 260 N C 1.145 176.459 175.510 -0.326 0.000 1.025 260 N CA 0.977 53.965 53.050 -0.104 0.000 0.888 260 N CB -0.242 38.279 38.487 0.057 0.000 0.965 260 N HN 0.479 nan 8.380 nan 0.000 0.438 261 Q N -0.409 119.054 119.800 -0.561 0.000 2.466 261 Q HA 0.172 4.557 4.340 0.075 0.000 0.210 261 Q C 0.973 176.756 176.000 -0.362 0.000 0.961 261 Q CA 0.406 55.900 55.803 -0.516 0.000 0.953 261 Q CB -0.113 28.168 28.738 -0.762 0.000 1.011 261 Q HN 0.405 nan 8.270 nan 0.000 0.516 262 G N 1.190 109.747 108.800 -0.405 0.000 2.157 262 G HA2 -0.258 3.746 3.960 0.075 0.000 0.248 262 G HA3 -0.258 3.746 3.960 0.075 0.000 0.248 262 G C 0.174 174.887 174.900 -0.312 0.000 0.979 262 G CA -0.147 44.736 45.100 -0.363 0.000 0.650 262 G HN 0.389 nan 8.290 nan 0.000 0.529 263 I N 1.518 121.910 120.570 -0.298 0.000 2.260 263 I HA 0.170 4.384 4.170 0.075 0.000 0.297 263 I C 1.648 177.682 176.117 -0.138 0.000 1.143 263 I CA -0.068 61.156 61.300 -0.127 0.000 1.271 263 I CB 1.041 39.022 38.000 -0.032 0.000 1.461 263 I HN 0.172 nan 8.210 nan 0.000 0.530 264 K N 5.189 125.455 120.400 -0.224 0.000 2.057 264 K HA -0.164 4.201 4.320 0.075 0.000 0.207 264 K C 0.236 176.715 176.600 -0.201 0.000 1.049 264 K CA 1.506 57.605 56.287 -0.312 0.000 0.931 264 K CB 0.078 32.236 32.500 -0.569 0.000 0.714 264 K HN 0.429 nan 8.250 nan 0.000 0.440 265 Y N 1.596 121.984 120.300 0.148 0.000 2.735 265 Y HA 0.182 4.777 4.550 0.074 0.000 0.354 265 Y C -0.440 175.555 175.900 0.159 0.000 1.288 265 Y CA -0.388 57.828 58.100 0.194 0.000 1.836 265 Y CB 0.092 38.787 38.460 0.392 0.000 1.920 265 Y HN -0.139 nan 8.280 nan 0.000 0.438 266 S N 2.529 118.187 115.700 -0.070 0.000 2.438 266 S HA 0.669 5.183 4.470 0.075 0.000 0.316 266 S C -0.843 173.609 174.600 -0.247 0.000 1.084 266 S CA -0.539 57.700 58.200 0.065 0.000 1.107 266 S CB 0.418 63.664 63.200 0.077 0.000 0.981 266 S HN 0.267 nan 8.310 nan 0.000 0.466 267 F N 0.759 120.926 119.950 0.362 0.000 2.578 267 F HA 0.490 5.061 4.527 0.074 0.000 0.311 267 F C 0.508 176.504 175.800 0.328 0.000 1.094 267 F CA -0.658 57.514 58.000 0.286 0.000 0.923 267 F CB 2.218 41.357 39.000 0.231 0.000 1.230 267 F HN 0.262 nan 8.300 nan 0.000 0.450 268 T N 2.567 117.380 114.554 0.431 0.000 2.855 268 T HA 0.570 4.965 4.350 0.075 0.000 0.281 268 T C -1.120 173.824 174.700 0.406 0.000 1.007 268 T CA -0.442 61.917 62.100 0.432 0.000 1.009 268 T CB 0.769 69.801 68.868 0.272 0.000 0.983 268 T HN 0.165 nan 8.240 nan 0.000 0.455 269 F N 2.012 122.162 119.950 0.334 0.000 2.443 269 F HA 0.393 4.965 4.527 0.075 0.000 0.335 269 F C 0.823 176.815 175.800 0.319 0.000 1.104 269 F CA -0.935 57.267 58.000 0.337 0.000 1.013 269 F CB 1.379 40.583 39.000 0.340 0.000 1.136 269 F HN 0.339 nan 8.300 nan 0.000 0.470 270 E N 4.241 124.690 120.200 0.415 0.000 2.114 270 E HA 0.298 4.692 4.350 0.075 0.000 0.266 270 E C -0.698 176.056 176.600 0.256 0.000 0.896 270 E CA -0.615 55.949 56.400 0.273 0.000 0.750 270 E CB 1.963 31.703 29.700 0.066 0.000 1.121 270 E HN 0.301 nan 8.360 nan 0.000 0.413 271 L N 1.683 123.099 121.223 0.322 0.000 2.543 271 L HA 0.318 4.703 4.340 0.075 0.000 0.231 271 L C 1.305 178.295 176.870 0.200 0.000 1.194 271 L CA -0.332 54.709 54.840 0.336 0.000 0.823 271 L CB -0.011 42.232 42.059 0.307 0.000 1.374 271 L HN 0.364 nan 8.230 nan 0.000 0.507 272 R N 0.122 120.743 120.500 0.203 0.000 2.873 272 R HA 0.035 4.420 4.340 0.075 0.000 0.267 272 R C -0.490 175.900 176.300 0.151 0.000 1.009 272 R CA -0.058 56.125 56.100 0.138 0.000 1.152 272 R CB 0.015 30.389 30.300 0.124 0.000 1.047 272 R HN 0.690 nan 8.270 nan 0.000 0.470 273 D N -0.909 119.534 120.400 0.072 0.000 2.443 273 D HA 0.042 4.727 4.640 0.075 0.000 0.249 273 D C 0.778 177.123 176.300 0.075 0.000 1.218 273 D CA -0.260 53.766 54.000 0.044 0.000 1.108 273 D CB -0.392 40.414 40.800 0.009 0.000 1.197 273 D HN 0.516 nan 8.370 nan 0.000 0.600 274 T N -5.344 109.219 114.554 0.015 0.000 3.092 274 T HA 0.548 4.943 4.350 0.075 0.000 0.258 274 T C 1.173 175.890 174.700 0.027 0.000 1.031 274 T CA 0.235 62.377 62.100 0.070 0.000 0.925 274 T CB 0.143 69.023 68.868 0.019 0.000 1.036 274 T HN 0.820 nan 8.240 nan 0.000 0.544 275 G N 1.253 109.911 108.800 -0.237 0.000 2.813 275 G HA2 -0.173 3.831 3.960 0.075 0.000 0.194 275 G HA3 -0.173 3.831 3.960 0.075 0.000 0.194 275 G C 1.091 175.789 174.900 -0.337 0.000 1.010 275 G CA 0.084 45.005 45.100 -0.299 0.000 0.771 275 G HN 0.245 nan 8.290 nan 0.000 0.485 276 R N 0.326 120.647 120.500 -0.297 0.000 2.097 276 R HA -0.005 4.380 4.340 0.075 0.000 0.236 276 R C 1.858 177.798 176.300 -0.599 0.000 1.135 276 R CA 2.307 58.148 56.100 -0.432 0.000 0.934 276 R CB -0.699 29.359 30.300 -0.402 0.000 0.846 276 R HN 0.532 nan 8.270 nan 0.000 0.431 277 Y N -1.537 118.607 120.300 -0.260 0.000 2.498 277 Y HA 0.236 4.831 4.550 0.075 0.000 0.259 277 Y C 1.718 177.363 175.900 -0.425 0.000 1.086 277 Y CA 0.474 58.419 58.100 -0.258 0.000 1.287 277 Y CB 0.100 38.461 38.460 -0.166 0.000 1.146 277 Y HN 0.387 nan 8.280 nan 0.000 0.523 278 G N 1.198 109.611 108.800 -0.644 0.000 2.602 278 G HA2 -0.402 3.603 3.960 0.075 0.000 0.310 278 G HA3 -0.402 3.603 3.960 0.075 0.000 0.310 278 G C 0.765 175.202 174.900 -0.771 0.000 1.183 278 G CA 0.942 45.163 45.100 -1.466 0.000 0.979 278 G HN 0.220 nan 8.290 nan 0.000 0.545 279 F N 0.082 119.957 119.950 -0.125 0.000 2.615 279 F HA 0.420 4.993 4.527 0.076 0.000 0.297 279 F C 1.849 177.560 175.800 -0.149 0.000 1.124 279 F CA 0.603 58.591 58.000 -0.020 0.000 1.451 279 F CB 0.059 39.050 39.000 -0.016 0.000 1.103 279 F HN 0.099 nan 8.300 nan 0.000 0.569 280 L N 0.750 121.951 121.223 -0.036 0.000 3.048 280 L HA 0.231 4.616 4.340 0.075 0.000 0.234 280 L C 0.027 176.852 176.870 -0.074 0.000 1.318 280 L CA 0.011 54.781 54.840 -0.116 0.000 1.109 280 L CB -0.200 41.803 42.059 -0.093 0.000 1.480 280 L HN -0.014 nan 8.230 nan 0.000 0.495 281 L N 1.996 123.195 121.223 -0.040 0.000 2.490 281 L HA 0.185 4.569 4.340 0.075 0.000 0.274 281 L C -1.794 175.091 176.870 0.026 0.000 1.201 281 L CA -1.175 53.649 54.840 -0.027 0.000 0.869 281 L CB 1.065 43.174 42.059 0.083 0.000 1.123 281 L HN 0.150 nan 8.230 nan 0.000 0.484 282 P HA 0.026 nan 4.420 nan 0.000 0.268 282 P C 0.106 177.400 177.300 -0.011 0.000 1.205 282 P CA -0.091 62.919 63.100 -0.150 0.000 0.771 282 P CB 0.800 32.274 31.700 -0.377 0.000 0.858 283 A N 2.822 125.650 122.820 0.014 0.000 2.139 283 A HA -0.192 4.172 4.320 0.075 0.000 0.221 283 A C 1.988 179.463 177.584 -0.183 0.000 1.159 283 A CA 2.132 54.066 52.037 -0.172 0.000 0.662 283 A CB -1.394 17.503 19.000 -0.173 0.000 0.796 283 A HN 0.607 nan 8.150 nan 0.000 0.463 284 S N -1.261 114.359 115.700 -0.134 0.000 2.489 284 S HA -0.063 4.451 4.470 0.075 0.000 0.228 284 S C 1.447 175.958 174.600 -0.149 0.000 0.995 284 S CA 0.922 59.043 58.200 -0.132 0.000 0.934 284 S CB -0.179 62.952 63.200 -0.115 0.000 0.771 284 S HN 0.691 nan 8.310 nan 0.000 0.522 285 Q N 0.028 119.741 119.800 -0.145 0.000 2.220 285 Q HA 0.396 4.781 4.340 0.075 0.000 0.205 285 Q C 1.177 177.093 176.000 -0.140 0.000 0.865 285 Q CA -0.233 55.483 55.803 -0.146 0.000 0.960 285 Q CB -0.025 28.649 28.738 -0.106 0.000 1.097 285 Q HN 0.583 nan 8.270 nan 0.000 0.493 286 I N 0.552 121.021 120.570 -0.168 0.000 2.058 286 I HA -0.324 3.890 4.170 0.075 0.000 0.235 286 I C 1.926 177.886 176.117 -0.262 0.000 1.053 286 I CA 1.187 62.370 61.300 -0.196 0.000 1.313 286 I CB -0.220 37.615 38.000 -0.275 0.000 1.039 286 I HN 0.268 nan 8.210 nan 0.000 0.396 287 I N 0.842 121.251 120.570 -0.269 0.000 2.163 287 I HA -0.163 4.052 4.170 0.075 0.000 0.243 287 I C -0.212 175.663 176.117 -0.402 0.000 1.085 287 I CA 1.946 63.014 61.300 -0.388 0.000 1.347 287 I CB -2.894 34.989 38.000 -0.196 0.000 1.044 287 I HN 0.205 nan 8.210 nan 0.000 0.408 288 P HA -0.064 nan 4.420 nan 0.000 0.219 288 P C 1.731 178.944 177.300 -0.144 0.000 1.150 288 P CA 1.412 64.314 63.100 -0.331 0.000 0.814 288 P CB -0.275 31.011 31.700 -0.690 0.000 0.787 289 T N 0.437 114.898 114.554 -0.155 0.000 2.652 289 T HA -0.160 4.234 4.350 0.075 0.000 0.267 289 T C 2.037 176.668 174.700 -0.116 0.000 1.039 289 T CA 2.026 64.092 62.100 -0.057 0.000 1.153 289 T CB -0.985 67.859 68.868 -0.039 0.000 0.863 289 T HN 0.077 nan 8.240 nan 0.000 0.428 290 A N 1.348 123.952 122.820 -0.360 0.000 1.883 290 A HA -0.207 4.158 4.320 0.075 0.000 0.217 290 A C 2.306 179.595 177.584 -0.491 0.000 1.186 290 A CA 1.814 53.525 52.037 -0.544 0.000 0.624 290 A CB -0.754 17.581 19.000 -1.109 0.000 0.822 290 A HN 0.589 nan 8.150 nan 0.000 0.444 291 Q N -0.414 119.015 119.800 -0.618 0.000 2.050 291 Q HA -0.230 4.154 4.340 0.075 0.000 0.202 291 Q C 2.179 178.258 176.000 0.132 0.000 0.980 291 Q CA 1.775 57.468 55.803 -0.182 0.000 0.840 291 Q CB -0.295 28.450 28.738 0.012 0.000 0.898 291 Q HN 0.963 nan 8.270 nan 0.000 0.424 292 E N 0.481 120.763 120.200 0.137 0.000 2.047 292 E HA -0.207 4.188 4.350 0.075 0.000 0.191 292 E C 2.088 178.750 176.600 0.104 0.000 0.987 292 E CA 1.720 58.199 56.400 0.131 0.000 0.799 292 E CB -0.556 29.268 29.700 0.207 0.000 0.752 292 E HN 0.273 nan 8.360 nan 0.000 0.449 293 T N -0.176 114.460 114.554 0.136 0.000 2.737 293 T HA -0.260 4.134 4.350 0.075 0.000 0.269 293 T C 1.566 176.341 174.700 0.124 0.000 1.040 293 T CA 1.465 63.635 62.100 0.116 0.000 1.142 293 T CB -0.923 68.030 68.868 0.141 0.000 0.861 293 T HN 0.564 nan 8.240 nan 0.000 0.456 294 W N 0.852 122.211 121.300 0.099 0.000 2.304 294 W HA -0.193 4.513 4.660 0.075 0.000 0.315 294 W C 1.635 178.098 176.519 -0.094 0.000 1.233 294 W CA 0.881 58.204 57.345 -0.037 0.000 1.261 294 W CB -0.510 29.052 29.460 0.170 0.000 1.150 294 W HN 0.292 nan 8.180 nan 0.000 0.494 295 L N 1.183 122.312 121.223 -0.156 0.000 2.141 295 L HA -0.034 4.351 4.340 0.075 0.000 0.209 295 L C 2.858 179.535 176.870 -0.321 0.000 1.094 295 L CA 2.110 56.766 54.840 -0.308 0.000 0.763 295 L CB -1.822 40.175 42.059 -0.103 0.000 0.908 295 L HN 0.063 nan 8.230 nan 0.000 0.437 296 G N -1.184 107.503 108.800 -0.187 0.000 2.414 296 G HA2 -0.170 3.834 3.960 0.075 0.000 0.215 296 G HA3 -0.170 3.834 3.960 0.075 0.000 0.215 296 G C 1.682 176.523 174.900 -0.099 0.000 1.188 296 G CA 0.932 45.990 45.100 -0.070 0.000 0.783 296 G HN 0.235 nan 8.290 nan 0.000 0.537 297 V N 1.042 120.810 119.914 -0.243 0.000 2.343 297 V HA -0.109 4.055 4.120 0.075 0.000 0.247 297 V C 2.676 178.522 176.094 -0.413 0.000 1.051 297 V CA 1.410 63.540 62.300 -0.284 0.000 1.036 297 V CB -0.403 31.194 31.823 -0.378 0.000 0.654 297 V HN 0.352 nan 8.190 nan 0.000 0.451 298 L N -0.268 120.487 121.223 -0.780 0.000 2.131 298 L HA -0.182 4.202 4.340 0.075 0.000 0.210 298 L C 2.399 179.036 176.870 -0.387 0.000 1.092 298 L CA 2.140 56.516 54.840 -0.773 0.000 0.759 298 L CB -0.551 40.789 42.059 -1.197 0.000 0.903 298 L HN 0.424 nan 8.230 nan 0.000 0.435 299 T N 0.422 114.783 114.554 -0.322 0.000 2.770 299 T HA -0.127 4.268 4.350 0.075 0.000 0.263 299 T C 1.930 176.520 174.700 -0.184 0.000 1.039 299 T CA 1.478 63.449 62.100 -0.216 0.000 1.142 299 T CB -0.177 68.566 68.868 -0.208 0.000 0.868 299 T HN 0.288 nan 8.240 nan 0.000 0.435 300 I N 0.927 121.378 120.570 -0.198 0.000 2.194 300 I HA -0.248 3.967 4.170 0.075 0.000 0.246 300 I C 2.517 178.567 176.117 -0.111 0.000 1.093 300 I CA 1.552 62.747 61.300 -0.175 0.000 1.355 300 I CB -0.450 37.464 38.000 -0.144 0.000 1.046 300 I HN 0.256 nan 8.210 nan 0.000 0.413 301 M N -0.274 119.266 119.600 -0.100 0.000 2.254 301 M HA -0.161 4.363 4.480 0.075 0.000 0.265 301 M C 2.125 178.382 176.300 -0.072 0.000 1.066 301 M CA 1.534 56.798 55.300 -0.059 0.000 1.123 301 M CB -0.289 32.277 32.600 -0.055 0.000 1.388 301 M HN 0.156 nan 8.290 nan 0.000 0.425 302 E N -0.784 119.361 120.200 -0.091 0.000 2.150 302 E HA -0.230 4.164 4.350 0.075 0.000 0.193 302 E C 1.737 178.289 176.600 -0.081 0.000 0.985 302 E CA 1.017 57.373 56.400 -0.074 0.000 0.814 302 E CB -0.037 29.617 29.700 -0.076 0.000 0.752 302 E HN 0.536 nan 8.360 nan 0.000 0.466 303 H N -0.583 118.369 119.070 -0.197 0.000 2.395 303 H HA -0.025 4.576 4.556 0.074 0.000 0.299 303 H C 1.925 177.061 175.328 -0.319 0.000 1.070 303 H CA 1.795 57.700 56.048 -0.238 0.000 1.356 303 H CB 0.192 29.795 29.762 -0.264 0.000 1.401 303 H HN -0.008 nan 8.280 nan 0.000 0.524 304 T N -0.448 113.935 114.554 -0.284 0.000 2.720 304 T HA -0.171 4.224 4.350 0.075 0.000 0.268 304 T C 2.039 176.693 174.700 -0.077 0.000 1.037 304 T CA 1.347 63.296 62.100 -0.252 0.000 1.144 304 T CB -0.531 68.294 68.868 -0.072 0.000 0.864 304 T HN 0.213 nan 8.240 nan 0.000 0.444 305 V N 1.814 121.683 119.914 -0.074 0.000 2.809 305 V HA -0.031 4.133 4.120 0.075 0.000 0.256 305 V C 1.779 177.838 176.094 -0.059 0.000 1.080 305 V CA 1.332 63.608 62.300 -0.040 0.000 1.102 305 V CB -0.416 31.383 31.823 -0.040 0.000 0.705 305 V HN 0.389 nan 8.190 nan 0.000 0.475 306 N N 0.586 119.215 118.700 -0.120 0.000 2.392 306 N HA 0.097 4.881 4.740 0.075 0.000 0.177 306 N C 0.344 175.767 175.510 -0.145 0.000 1.066 306 N CA 0.345 53.311 53.050 -0.140 0.000 0.895 306 N CB 0.110 38.484 38.487 -0.188 0.000 0.988 306 N HN 0.649 nan 8.380 nan 0.000 0.457 307 N N 0.000 118.617 118.700 -0.138 0.000 1.763 307 N HA 0.000 4.785 4.740 0.075 0.000 0.220 307 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 307 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667