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 2iz0_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQANFGVVGM AVMGKNLALN VESRGYTVAI YNRTTSKTEE VFKEHQDKNL DATA SEQUENCE VFTKTLEEFV GSLEKPRRIM LMVQAGAATD ATIKSLLPLL DIGDILIDGG DATA SEQUENCE NTHFPDTMRR NAELADSGIN FIGTGVSGGE KGALLGPSMM PGGQKEAYDL DATA SEQUENCE VAPIFEQIAA KAPQDGKPCV AYMGANGAGH YVKMVHNGIE YGDMQLIAES DATA SEQUENCE YDLLKRILGL SNAEIQAIFE EWNEGELDSY LIEITKEVLK RKDDEGEGYI DATA SEQUENCE VDKILDKAGN KGTGKWTSES ALDLGVPLPL ITESVFARYI STYKDERVKA DATA SEQUENCE SKVLSGPALD FSGDKKEVIE KIRKALYFSK IMSYAQGFAQ LRKASEEFDW DATA SEQUENCE DLPYGTIAQI WRAGCIIRAE FLQNITDAFD KDSELENLLL DDYFVDITKR DATA SEQUENCE YQEAVRDVVS LAVQAGTPIP TFTSAISYYD SYRSENLPAN LIQAQRDYFG DATA SEQUENCE AHTYERTDKA GIFHYDWYT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 Q N 0.871 120.671 119.800 -0.002 0.000 1.423 3 Q HA 0.378 4.724 4.340 0.011 0.000 0.149 3 Q C 0.352 176.375 176.000 0.038 0.000 0.622 3 Q CA 0.502 56.317 55.803 0.021 0.000 0.651 3 Q CB -0.164 28.589 28.738 0.025 0.000 1.132 3 Q HN 2.080 nan 8.270 nan 0.000 0.346 4 A N 0.948 123.780 122.820 0.021 0.000 2.324 4 A HA 0.626 4.952 4.320 0.011 0.000 0.330 4 A C -0.373 177.240 177.584 0.048 0.000 1.165 4 A CA -0.403 51.662 52.037 0.047 0.000 0.813 4 A CB 0.959 19.974 19.000 0.024 0.000 1.197 4 A HN 0.381 nan 8.150 nan 0.000 0.484 5 N N -0.200 118.573 118.700 0.121 0.000 2.415 5 N HA 0.217 4.963 4.740 0.011 0.000 0.176 5 N C -0.792 174.816 175.510 0.163 0.000 1.042 5 N CA 0.672 53.808 53.050 0.143 0.000 0.902 5 N CB 0.309 38.956 38.487 0.267 0.000 0.986 5 N HN 0.585 nan 8.380 nan 0.000 0.447 6 F N -0.406 119.513 119.950 -0.051 0.000 2.641 6 F HA 0.571 5.104 4.527 0.010 0.000 0.308 6 F C -1.037 174.753 175.800 -0.017 0.000 1.105 6 F CA -0.905 57.054 58.000 -0.070 0.000 0.964 6 F CB 1.587 40.521 39.000 -0.110 0.000 1.294 6 F HN -0.188 nan 8.300 nan 0.000 0.442 7 G N 2.699 111.209 108.800 -0.483 0.000 2.566 7 G HA2 0.596 4.562 3.960 0.011 0.000 0.311 7 G HA3 0.596 4.562 3.960 0.011 0.000 0.311 7 G C -2.156 172.718 174.900 -0.043 0.000 1.322 7 G CA -0.808 44.210 45.100 -0.136 0.000 0.969 7 G HN 1.087 nan 8.290 nan 0.000 0.490 8 V N 1.763 121.827 119.914 0.250 0.000 2.604 8 V HA 0.802 4.928 4.120 0.011 0.000 0.305 8 V C -0.991 175.128 176.094 0.042 0.000 1.043 8 V CA -0.704 61.681 62.300 0.142 0.000 0.888 8 V CB 1.743 33.661 31.823 0.158 0.000 0.995 8 V HN 0.569 nan 8.190 nan 0.000 0.429 9 V N 5.511 125.405 119.914 -0.033 0.000 2.398 9 V HA 0.928 5.054 4.120 0.011 0.000 0.286 9 V C 0.682 176.768 176.094 -0.013 0.000 1.026 9 V CA 0.422 62.654 62.300 -0.113 0.000 0.868 9 V CB 0.781 32.530 31.823 -0.122 0.000 0.982 9 V HN 1.855 nan 8.190 nan 0.000 0.443 10 G N 5.554 114.340 108.800 -0.023 0.000 3.017 10 G HA2 -0.101 3.866 3.960 0.011 0.000 0.680 10 G HA3 -0.101 3.866 3.960 0.011 0.000 0.680 10 G C -0.443 174.455 174.900 -0.003 0.000 1.179 10 G CA -0.706 44.388 45.100 -0.010 0.000 1.142 10 G HN 0.426 nan 8.290 nan 0.000 0.489 11 M N 1.464 121.051 119.600 -0.022 0.000 2.637 11 M HA 0.367 4.853 4.480 0.011 0.000 0.286 11 M C 1.427 177.737 176.300 0.017 0.000 1.246 11 M CA 0.122 55.425 55.300 0.005 0.000 0.978 11 M CB -0.067 32.533 32.600 0.001 0.000 1.417 11 M HN 0.960 nan 8.290 nan 0.000 0.487 12 A N 0.351 123.179 122.820 0.013 0.000 2.325 12 A HA 0.290 4.617 4.320 0.011 0.000 0.260 12 A C 1.605 179.207 177.584 0.030 0.000 1.133 12 A CA -0.228 51.821 52.037 0.021 0.000 0.801 12 A CB 0.306 19.317 19.000 0.018 0.000 1.092 12 A HN 0.184 nan 8.150 nan 0.000 0.504 13 V N 0.230 120.162 119.914 0.030 0.000 2.287 13 V HA -0.282 3.844 4.120 0.011 0.000 0.248 13 V C 2.556 178.669 176.094 0.032 0.000 1.053 13 V CA 2.241 64.561 62.300 0.034 0.000 1.027 13 V CB -0.831 31.011 31.823 0.031 0.000 0.646 13 V HN 0.782 nan 8.190 nan 0.000 0.447 14 M N 0.229 119.847 119.600 0.030 0.000 2.080 14 M HA -0.126 4.360 4.480 0.011 0.000 0.260 14 M C 2.336 178.657 176.300 0.035 0.000 1.068 14 M CA 2.298 57.615 55.300 0.029 0.000 1.109 14 M CB -1.612 31.006 32.600 0.030 0.000 1.342 14 M HN 0.489 nan 8.290 nan 0.000 0.405 15 G N -0.143 108.682 108.800 0.041 0.000 2.402 15 G HA2 -0.223 3.744 3.960 0.011 0.000 0.216 15 G HA3 -0.223 3.744 3.960 0.011 0.000 0.216 15 G C 1.679 176.612 174.900 0.056 0.000 1.162 15 G CA 0.926 46.058 45.100 0.054 0.000 0.777 15 G HN 0.470 nan 8.290 nan 0.000 0.539 16 K N 0.405 120.831 120.400 0.044 0.000 2.032 16 K HA -0.171 4.155 4.320 0.011 0.000 0.209 16 K C 2.250 178.858 176.600 0.014 0.000 1.048 16 K CA 1.622 57.931 56.287 0.037 0.000 0.927 16 K CB -0.197 32.329 32.500 0.044 0.000 0.712 16 K HN 0.156 nan 8.250 nan 0.000 0.441 17 N N 0.961 119.672 118.700 0.018 0.000 2.188 17 N HA -0.143 4.603 4.740 0.011 0.000 0.184 17 N C 1.684 177.200 175.510 0.010 0.000 1.018 17 N CA 0.839 53.893 53.050 0.006 0.000 0.858 17 N CB -0.240 38.255 38.487 0.014 0.000 0.989 17 N HN 0.191 nan 8.380 nan 0.000 0.426 18 L N 0.624 121.865 121.223 0.029 0.000 2.046 18 L HA -0.038 4.309 4.340 0.011 0.000 0.208 18 L C 1.997 178.910 176.870 0.071 0.000 1.077 18 L CA 1.513 56.378 54.840 0.041 0.000 0.747 18 L CB -0.590 41.510 42.059 0.067 0.000 0.896 18 L HN 0.116 nan 8.230 nan 0.000 0.432 19 A N -0.591 122.285 122.820 0.094 0.000 1.877 19 A HA -0.178 4.148 4.320 0.011 0.000 0.216 19 A C 2.110 179.735 177.584 0.069 0.000 1.186 19 A CA 1.891 54.003 52.037 0.124 0.000 0.620 19 A CB -0.878 18.196 19.000 0.122 0.000 0.822 19 A HN 0.406 nan 8.150 nan 0.000 0.443 20 L N 0.568 121.792 121.223 0.002 0.000 2.046 20 L HA -0.154 4.192 4.340 0.011 0.000 0.208 20 L C 2.289 179.160 176.870 0.002 0.000 1.077 20 L CA 1.916 56.733 54.840 -0.039 0.000 0.747 20 L CB -1.420 40.571 42.059 -0.113 0.000 0.896 20 L HN 0.512 nan 8.230 nan 0.000 0.432 21 N N -0.050 118.654 118.700 0.007 0.000 2.043 21 N HA -0.158 4.589 4.740 0.011 0.000 0.193 21 N C 1.877 177.401 175.510 0.023 0.000 1.037 21 N CA 1.679 54.733 53.050 0.008 0.000 0.851 21 N CB -0.178 38.304 38.487 -0.008 0.000 1.027 21 N HN 0.143 nan 8.380 nan 0.000 0.422 22 V N 1.588 121.515 119.914 0.022 0.000 2.343 22 V HA -0.148 3.978 4.120 0.011 0.000 0.247 22 V C 2.538 178.713 176.094 0.135 0.000 1.051 22 V CA 1.752 64.062 62.300 0.017 0.000 1.036 22 V CB -0.627 31.153 31.823 -0.072 0.000 0.654 22 V HN 0.419 nan 8.190 nan 0.000 0.451 23 E N 0.970 121.241 120.200 0.119 0.000 2.085 23 E HA -0.236 4.121 4.350 0.011 0.000 0.194 23 E C 2.424 179.080 176.600 0.093 0.000 0.994 23 E CA 1.905 58.380 56.400 0.126 0.000 0.801 23 E CB -0.197 29.556 29.700 0.089 0.000 0.743 23 E HN 0.733 nan 8.360 nan 0.000 0.453 24 S N 0.140 115.878 115.700 0.063 0.000 2.442 24 S HA -0.063 4.413 4.470 0.011 0.000 0.236 24 S C 1.551 176.170 174.600 0.032 0.000 1.007 24 S CA 0.418 58.642 58.200 0.039 0.000 0.965 24 S CB -0.134 63.082 63.200 0.027 0.000 0.773 24 S HN 0.112 nan 8.310 nan 0.000 0.504 25 R N 1.244 121.785 120.500 0.068 0.000 2.320 25 R HA 0.324 4.670 4.340 0.011 0.000 0.211 25 R C 1.434 177.669 176.300 -0.108 0.000 0.931 25 R CA 0.369 56.496 56.100 0.046 0.000 1.071 25 R CB -1.024 29.372 30.300 0.161 0.000 1.025 25 R HN 0.670 nan 8.270 nan 0.000 0.495 26 G N 0.124 108.854 108.800 -0.117 0.000 2.135 26 G HA2 -0.239 3.727 3.960 0.011 0.000 0.183 26 G HA3 -0.239 3.727 3.960 0.011 0.000 0.183 26 G C -0.639 174.048 174.900 -0.355 0.000 1.004 26 G CA -0.535 44.414 45.100 -0.251 0.000 0.677 26 G HN 0.242 nan 8.290 nan 0.000 0.512 27 Y N -0.004 120.303 120.300 0.011 0.000 2.549 27 Y HA 0.707 5.264 4.550 0.012 0.000 0.339 27 Y C 0.818 176.750 175.900 0.054 0.000 1.053 27 Y CA -0.636 57.480 58.100 0.027 0.000 1.105 27 Y CB 1.935 40.406 38.460 0.018 0.000 1.258 27 Y HN 0.039 nan 8.280 nan 0.000 0.478 28 T N 2.680 117.378 114.554 0.240 0.000 2.767 28 T HA 0.514 4.870 4.350 0.011 0.000 0.288 28 T C -0.820 174.003 174.700 0.205 0.000 0.963 28 T CA -0.537 61.672 62.100 0.181 0.000 1.019 28 T CB 0.320 69.268 68.868 0.132 0.000 0.923 28 T HN 0.301 nan 8.240 nan 0.000 0.468 29 V N 2.971 123.007 119.914 0.203 0.000 2.409 29 V HA 0.678 4.805 4.120 0.011 0.000 0.291 29 V C 0.375 176.593 176.094 0.206 0.000 1.020 29 V CA -1.225 61.211 62.300 0.226 0.000 0.848 29 V CB 1.368 33.341 31.823 0.251 0.000 0.990 29 V HN 1.054 nan 8.190 nan 0.000 0.430 30 A N 6.596 129.525 122.820 0.182 0.000 2.363 30 A HA 0.815 5.142 4.320 0.011 0.000 0.270 30 A C -0.216 177.603 177.584 0.393 0.000 1.121 30 A CA -0.283 51.891 52.037 0.229 0.000 0.800 30 A CB 0.145 19.180 19.000 0.057 0.000 1.052 30 A HN 1.004 nan 8.150 nan 0.000 0.493 31 I N -0.325 120.446 120.570 0.336 0.000 2.545 31 I HA 0.788 4.965 4.170 0.011 0.000 0.292 31 I C -1.058 175.108 176.117 0.083 0.000 1.040 31 I CA -0.896 60.537 61.300 0.222 0.000 1.068 31 I CB 1.912 40.018 38.000 0.176 0.000 1.251 31 I HN 0.651 nan 8.210 nan 0.000 0.424 32 Y N 4.498 124.623 120.300 -0.292 0.000 2.504 32 Y HA 0.616 5.172 4.550 0.010 0.000 0.344 32 Y C -1.601 174.115 175.900 -0.306 0.000 1.023 32 Y CA -0.655 57.182 58.100 -0.437 0.000 1.020 32 Y CB 2.212 40.124 38.460 -0.912 0.000 1.282 32 Y HN 0.856 nan 8.280 nan 0.000 0.454 33 N N 2.922 121.029 118.700 -0.987 0.000 2.277 33 N HA 0.326 5.073 4.740 0.011 0.000 0.286 33 N C 0.310 175.263 175.510 -0.928 0.000 1.140 33 N CA -0.741 51.897 53.050 -0.686 0.000 0.799 33 N CB 1.901 40.204 38.487 -0.307 0.000 1.596 33 N HN 0.782 nan 8.380 nan 0.000 0.473 34 R N 0.801 121.036 120.500 -0.440 0.000 2.096 34 R HA -0.042 4.304 4.340 0.011 0.000 0.240 34 R C -0.271 175.901 176.300 -0.212 0.000 1.139 34 R CA 1.455 57.417 56.100 -0.229 0.000 0.952 34 R CB -0.436 29.834 30.300 -0.049 0.000 0.854 34 R HN 0.582 nan 8.270 nan 0.000 0.436 35 T N 1.003 115.456 114.554 -0.168 0.000 2.739 35 T HA 0.095 4.451 4.350 0.011 0.000 0.298 35 T C 0.652 175.275 174.700 -0.129 0.000 0.929 35 T CA -0.192 61.843 62.100 -0.109 0.000 1.014 35 T CB 1.636 70.469 68.868 -0.059 0.000 0.914 35 T HN 0.274 nan 8.240 nan 0.000 0.509 36 T N 2.488 116.976 114.554 -0.110 0.000 2.737 36 T HA -0.196 4.161 4.350 0.011 0.000 0.269 36 T C 2.448 177.170 174.700 0.037 0.000 1.040 36 T CA 1.765 63.825 62.100 -0.067 0.000 1.142 36 T CB -0.278 68.589 68.868 -0.003 0.000 0.861 36 T HN 0.762 nan 8.240 nan 0.000 0.456 37 S N 1.463 117.179 115.700 0.027 0.000 2.400 37 S HA -0.142 4.334 4.470 0.011 0.000 0.232 37 S C 1.938 176.570 174.600 0.055 0.000 1.025 37 S CA 1.328 59.556 58.200 0.047 0.000 0.993 37 S CB -0.307 62.908 63.200 0.025 0.000 0.808 37 S HN 0.337 nan 8.310 nan 0.000 0.478 38 K N 1.556 121.973 120.400 0.028 0.000 2.026 38 K HA -0.013 4.313 4.320 0.011 0.000 0.208 38 K C 2.143 178.792 176.600 0.082 0.000 1.048 38 K CA 2.067 58.376 56.287 0.037 0.000 0.929 38 K CB -1.159 31.342 32.500 0.001 0.000 0.713 38 K HN 0.483 nan 8.250 nan 0.000 0.439 39 T N 0.852 115.454 114.554 0.080 0.000 2.759 39 T HA -0.138 4.219 4.350 0.011 0.000 0.269 39 T C 1.556 176.471 174.700 0.357 0.000 1.042 39 T CA 1.462 63.672 62.100 0.183 0.000 1.140 39 T CB -0.210 68.702 68.868 0.074 0.000 0.864 39 T HN 0.343 nan 8.240 nan 0.000 0.455 40 E N 0.649 121.027 120.200 0.297 0.000 2.051 40 E HA -0.177 4.179 4.350 0.011 0.000 0.192 40 E C 2.411 179.107 176.600 0.160 0.000 0.991 40 E CA 0.953 57.444 56.400 0.153 0.000 0.799 40 E CB -0.115 29.615 29.700 0.049 0.000 0.748 40 E HN 0.593 nan 8.360 nan 0.000 0.449 41 E N 0.606 120.880 120.200 0.125 0.000 2.049 41 E HA -0.207 4.149 4.350 0.011 0.000 0.198 41 E C 2.147 178.829 176.600 0.136 0.000 1.007 41 E CA 1.664 58.121 56.400 0.096 0.000 0.809 41 E CB 0.034 29.778 29.700 0.074 0.000 0.749 41 E HN 0.073 nan 8.360 nan 0.000 0.450 42 V N 0.835 120.867 119.914 0.197 0.000 2.295 42 V HA -0.231 3.896 4.120 0.011 0.000 0.246 42 V C 2.241 178.531 176.094 0.327 0.000 1.049 42 V CA 2.014 64.478 62.300 0.272 0.000 1.024 42 V CB -0.783 31.181 31.823 0.234 0.000 0.648 42 V HN 0.331 nan 8.190 nan 0.000 0.447 43 F N 1.257 121.301 119.950 0.157 0.000 2.075 43 F HA -0.187 4.347 4.527 0.010 0.000 0.297 43 F C 2.393 178.221 175.800 0.047 0.000 1.113 43 F CA 1.931 60.000 58.000 0.116 0.000 1.218 43 F CB -0.299 38.730 39.000 0.048 0.000 0.984 43 F HN 0.004 nan 8.300 nan 0.000 0.472 44 K N -0.133 120.262 120.400 -0.009 0.000 2.148 44 K HA -0.211 4.116 4.320 0.011 0.000 0.204 44 K C 2.118 178.613 176.600 -0.174 0.000 1.050 44 K CA 1.536 57.738 56.287 -0.141 0.000 0.942 44 K CB -0.331 32.153 32.500 -0.027 0.000 0.724 44 K HN 0.423 nan 8.250 nan 0.000 0.446 45 E N 0.285 120.402 120.200 -0.139 0.000 2.208 45 E HA -0.125 4.232 4.350 0.011 0.000 0.193 45 E C 0.143 176.436 176.600 -0.513 0.000 0.988 45 E CA 0.702 56.922 56.400 -0.301 0.000 0.828 45 E CB 0.333 29.840 29.700 -0.321 0.000 0.763 45 E HN 0.366 nan 8.360 nan 0.000 0.478 46 H N 0.701 119.714 119.070 -0.096 0.000 2.429 46 H HA 0.073 4.636 4.556 0.011 0.000 0.237 46 H C 0.779 176.005 175.328 -0.170 0.000 1.378 46 H CA -0.075 55.922 56.048 -0.085 0.000 1.170 46 H CB 0.648 30.401 29.762 -0.016 0.000 1.671 46 H HN 0.357 nan 8.280 nan 0.000 0.541 47 Q N 0.680 120.373 119.800 -0.177 0.000 2.297 47 Q HA -0.110 4.237 4.340 0.011 0.000 0.204 47 Q C 0.798 176.734 176.000 -0.105 0.000 0.962 47 Q CA 1.407 57.064 55.803 -0.243 0.000 0.879 47 Q CB 0.075 28.652 28.738 -0.268 0.000 0.947 47 Q HN 0.357 nan 8.270 nan 0.000 0.462 48 D N 0.453 120.827 120.400 -0.043 0.000 2.363 48 D HA -0.040 4.606 4.640 0.011 0.000 0.220 48 D C -0.052 176.264 176.300 0.027 0.000 0.994 48 D CA 0.396 54.393 54.000 -0.005 0.000 0.890 48 D CB 0.122 40.924 40.800 0.003 0.000 0.906 48 D HN 0.030 nan 8.370 nan 0.000 0.530 49 K N 1.078 121.508 120.400 0.050 0.000 2.118 49 K HA 0.247 4.573 4.320 0.011 0.000 0.254 49 K C 0.182 176.832 176.600 0.084 0.000 0.961 49 K CA -0.681 55.648 56.287 0.070 0.000 0.876 49 K CB 0.751 33.302 32.500 0.084 0.000 1.077 49 K HN -0.047 nan 8.250 nan 0.000 0.440 50 N N 2.806 121.561 118.700 0.091 0.000 2.971 50 N HA 0.092 4.839 4.740 0.011 0.000 0.294 50 N C -0.459 175.142 175.510 0.151 0.000 1.210 50 N CA 0.143 53.260 53.050 0.113 0.000 1.157 50 N CB -0.087 38.457 38.487 0.095 0.000 1.450 50 N HN 0.235 nan 8.380 nan 0.000 0.527 51 L N 0.509 121.848 121.223 0.193 0.000 2.325 51 L HA 0.499 4.845 4.340 0.011 0.000 0.278 51 L C 0.140 177.195 176.870 0.308 0.000 1.023 51 L CA -1.067 53.922 54.840 0.248 0.000 0.811 51 L CB 2.010 44.239 42.059 0.282 0.000 1.249 51 L HN -0.116 nan 8.230 nan 0.000 0.431 52 V N 2.914 122.987 119.914 0.264 0.000 2.311 52 V HA 0.191 4.317 4.120 0.011 0.000 0.275 52 V C -0.259 175.976 176.094 0.236 0.000 1.022 52 V CA -0.434 62.007 62.300 0.235 0.000 0.830 52 V CB 0.949 32.865 31.823 0.154 0.000 1.012 52 V HN 0.457 nan 8.190 nan 0.000 0.452 53 F N 5.827 125.791 119.950 0.024 0.000 2.467 53 F HA 0.532 5.066 4.527 0.011 0.000 0.362 53 F C 0.677 176.448 175.800 -0.048 0.000 1.090 53 F CA 0.067 58.000 58.000 -0.111 0.000 1.202 53 F CB 0.756 39.369 39.000 -0.645 0.000 1.113 53 F HN 0.571 nan 8.300 nan 0.000 0.541 54 T N 3.324 117.478 114.554 -0.667 0.000 2.863 54 T HA 0.355 4.711 4.350 0.011 0.000 0.285 54 T C 0.176 174.450 174.700 -0.710 0.000 1.009 54 T CA -0.847 60.960 62.100 -0.490 0.000 0.989 54 T CB 1.908 70.796 68.868 0.034 0.000 1.004 54 T HN 0.789 nan 8.240 nan 0.000 0.455 55 K N 0.729 120.850 120.400 -0.465 0.000 2.348 55 K HA 0.194 4.521 4.320 0.011 0.000 0.194 55 K C 0.646 177.278 176.600 0.053 0.000 1.052 55 K CA -0.060 56.070 56.287 -0.263 0.000 1.004 55 K CB 0.241 32.668 32.500 -0.122 0.000 0.873 55 K HN 0.724 nan 8.250 nan 0.000 0.523 56 T N -2.075 112.542 114.554 0.106 0.000 2.907 56 T HA 0.401 4.757 4.350 0.011 0.000 0.292 56 T C 1.012 175.716 174.700 0.007 0.000 1.043 56 T CA -0.942 61.234 62.100 0.126 0.000 1.003 56 T CB 1.775 70.669 68.868 0.045 0.000 1.084 56 T HN -0.015 nan 8.240 nan 0.000 0.483 57 L N 0.584 121.706 121.223 -0.169 0.000 2.127 57 L HA -0.095 4.251 4.340 0.011 0.000 0.211 57 L C 2.623 179.448 176.870 -0.075 0.000 1.089 57 L CA 1.472 56.132 54.840 -0.301 0.000 0.757 57 L CB -0.529 41.357 42.059 -0.289 0.000 0.899 57 L HN 0.738 nan 8.230 nan 0.000 0.434 58 E N 0.105 120.280 120.200 -0.042 0.000 2.047 58 E HA -0.202 4.154 4.350 0.011 0.000 0.191 58 E C 2.108 178.699 176.600 -0.015 0.000 0.987 58 E CA 1.058 57.443 56.400 -0.025 0.000 0.799 58 E CB -0.069 29.621 29.700 -0.017 0.000 0.752 58 E HN 0.414 nan 8.360 nan 0.000 0.449 59 E N -0.390 119.813 120.200 0.005 0.000 2.077 59 E HA -0.190 4.166 4.350 0.011 0.000 0.193 59 E C 1.789 178.406 176.600 0.027 0.000 0.989 59 E CA 0.857 57.264 56.400 0.012 0.000 0.800 59 E CB -0.181 29.529 29.700 0.015 0.000 0.746 59 E HN 0.192 nan 8.360 nan 0.000 0.452 60 F N 1.000 120.881 119.950 -0.115 0.000 2.075 60 F HA -0.209 4.324 4.527 0.010 0.000 0.297 60 F C 2.101 177.834 175.800 -0.113 0.000 1.113 60 F CA 1.170 59.096 58.000 -0.124 0.000 1.218 60 F CB -0.417 38.450 39.000 -0.221 0.000 0.984 60 F HN -0.208 nan 8.300 nan 0.000 0.472 61 V N 0.420 120.219 119.914 -0.191 0.000 2.427 61 V HA -0.180 3.947 4.120 0.011 0.000 0.248 61 V C 2.759 178.732 176.094 -0.202 0.000 1.051 61 V CA 1.794 63.939 62.300 -0.259 0.000 1.048 61 V CB -1.649 30.105 31.823 -0.114 0.000 0.666 61 V HN 0.559 nan 8.190 nan 0.000 0.456 62 G N 0.310 109.035 108.800 -0.124 0.000 2.450 62 G HA2 -0.283 3.683 3.960 0.011 0.000 0.220 62 G HA3 -0.283 3.683 3.960 0.011 0.000 0.220 62 G C 1.819 176.660 174.900 -0.098 0.000 1.130 62 G CA 1.361 46.408 45.100 -0.088 0.000 0.760 62 G HN 0.658 nan 8.290 nan 0.000 0.557 63 S N -0.469 115.153 115.700 -0.130 0.000 2.481 63 S HA 0.227 4.704 4.470 0.011 0.000 0.231 63 S C 0.952 175.474 174.600 -0.131 0.000 0.996 63 S CA -0.107 58.029 58.200 -0.107 0.000 0.942 63 S CB -0.185 62.959 63.200 -0.094 0.000 0.768 63 S HN 0.178 nan 8.310 nan 0.000 0.520 64 L N 2.772 123.875 121.223 -0.200 0.000 2.312 64 L HA 0.394 4.741 4.340 0.011 0.000 0.281 64 L C 0.451 177.253 176.870 -0.115 0.000 1.070 64 L CA -0.785 53.944 54.840 -0.187 0.000 0.805 64 L CB 1.092 42.972 42.059 -0.299 0.000 1.174 64 L HN 0.394 nan 8.230 nan 0.000 0.434 65 E N 2.888 123.045 120.200 -0.072 0.000 2.383 65 E HA 0.221 4.577 4.350 0.011 0.000 0.264 65 E C -1.062 175.505 176.600 -0.055 0.000 1.050 65 E CA -0.694 55.678 56.400 -0.047 0.000 0.896 65 E CB 0.913 30.603 29.700 -0.017 0.000 0.982 65 E HN 0.411 nan 8.360 nan 0.000 0.424 66 K N 2.539 122.911 120.400 -0.047 0.000 2.118 66 K HA 0.297 4.624 4.320 0.011 0.000 0.267 66 K C -2.028 174.550 176.600 -0.036 0.000 0.991 66 K CA -1.802 54.457 56.287 -0.046 0.000 0.916 66 K CB 0.482 32.957 32.500 -0.042 0.000 1.041 66 K HN 0.538 nan 8.250 nan 0.000 0.455 67 P HA 0.071 nan 4.420 nan 0.000 0.271 67 P C -0.889 176.377 177.300 -0.057 0.000 1.220 67 P CA -0.119 62.955 63.100 -0.045 0.000 0.768 67 P CB 0.618 32.293 31.700 -0.042 0.000 0.848 68 R N 2.963 123.420 120.500 -0.071 0.000 2.491 68 R HA 0.242 4.588 4.340 0.011 0.000 0.283 68 R C 0.448 176.684 176.300 -0.107 0.000 1.072 68 R CA -0.167 55.870 56.100 -0.105 0.000 1.048 68 R CB 0.686 30.907 30.300 -0.132 0.000 0.983 68 R HN 0.429 nan 8.270 nan 0.000 0.450 69 R N 3.463 123.881 120.500 -0.136 0.000 2.272 69 R HA 0.376 4.722 4.340 0.011 0.000 0.323 69 R C -0.512 175.545 176.300 -0.405 0.000 1.002 69 R CA -0.307 55.699 56.100 -0.158 0.000 0.900 69 R CB 0.879 31.188 30.300 0.015 0.000 1.151 69 R HN 0.452 nan 8.270 nan 0.000 0.507 70 I N 3.383 123.776 120.570 -0.294 0.000 2.406 70 I HA 0.349 4.526 4.170 0.011 0.000 0.290 70 I C -0.315 175.689 176.117 -0.188 0.000 0.999 70 I CA -0.670 60.470 61.300 -0.267 0.000 1.124 70 I CB 1.979 39.948 38.000 -0.052 0.000 1.289 70 I HN 0.417 nan 8.210 nan 0.000 0.441 71 M N 7.481 126.949 119.600 -0.220 0.000 2.167 71 M HA 0.500 4.987 4.480 0.011 0.000 0.333 71 M C -1.415 174.913 176.300 0.047 0.000 1.030 71 M CA -0.527 54.764 55.300 -0.016 0.000 0.963 71 M CB 1.044 33.724 32.600 0.132 0.000 1.589 71 M HN 0.429 nan 8.290 nan 0.000 0.431 72 L N 6.179 127.445 121.223 0.071 0.000 2.290 72 L HA 0.388 4.734 4.340 0.011 0.000 0.284 72 L C -0.235 176.687 176.870 0.087 0.000 1.078 72 L CA -0.329 54.558 54.840 0.079 0.000 0.815 72 L CB 0.924 43.046 42.059 0.106 0.000 1.162 72 L HN 0.739 nan 8.230 nan 0.000 0.435 73 M N 5.299 124.942 119.600 0.072 0.000 3.062 73 M HA 0.254 4.740 4.480 0.011 0.000 0.270 73 M C -0.405 175.928 176.300 0.056 0.000 1.270 73 M CA -0.270 55.072 55.300 0.070 0.000 0.702 73 M CB 0.668 33.308 32.600 0.066 0.000 1.398 73 M HN 0.416 nan 8.290 nan 0.000 0.490 74 V N -1.304 118.647 119.914 0.062 0.000 3.096 74 V HA 0.576 4.703 4.120 0.011 0.000 0.319 74 V C 0.152 176.279 176.094 0.055 0.000 1.103 74 V CA -1.038 61.293 62.300 0.051 0.000 1.016 74 V CB 1.699 33.552 31.823 0.049 0.000 1.090 74 V HN 0.635 nan 8.190 nan 0.000 0.449 75 Q N 1.431 121.257 119.800 0.045 0.000 2.283 75 Q HA 0.342 4.688 4.340 0.011 0.000 0.301 75 Q C 0.350 176.384 176.000 0.056 0.000 1.063 75 Q CA 0.318 56.148 55.803 0.045 0.000 0.952 75 Q CB 0.691 29.449 28.738 0.034 0.000 1.166 75 Q HN 1.307 nan 8.270 nan 0.000 0.381 76 A N 3.653 126.512 122.820 0.066 0.000 2.425 76 A HA 0.527 4.854 4.320 0.011 0.000 0.242 76 A C 0.906 178.531 177.584 0.069 0.000 1.077 76 A CA 0.548 52.633 52.037 0.079 0.000 0.781 76 A CB -0.251 18.815 19.000 0.110 0.000 1.020 76 A HN 1.347 nan 8.150 nan 0.000 0.494 77 G N 0.230 109.066 108.800 0.061 0.000 2.496 77 G HA2 0.158 4.124 3.960 0.011 0.000 0.243 77 G HA3 0.158 4.124 3.960 0.011 0.000 0.243 77 G C 1.262 176.179 174.900 0.029 0.000 1.176 77 G CA 1.178 46.303 45.100 0.043 0.000 0.940 77 G HN 2.039 nan 8.290 nan 0.000 0.573 78 A N -0.203 122.630 122.820 0.023 0.000 1.940 78 A HA 0.276 4.603 4.320 0.011 0.000 0.219 78 A C 2.995 180.590 177.584 0.018 0.000 1.176 78 A CA 3.739 55.784 52.037 0.014 0.000 0.631 78 A CB -1.073 17.934 19.000 0.011 0.000 0.814 78 A HN 2.353 nan 8.150 nan 0.000 0.446 79 A N -1.111 121.725 122.820 0.026 0.000 1.902 79 A HA -0.088 4.238 4.320 0.011 0.000 0.217 79 A C 2.305 179.910 177.584 0.036 0.000 1.181 79 A CA 2.285 54.339 52.037 0.029 0.000 0.623 79 A CB -1.183 17.835 19.000 0.031 0.000 0.818 79 A HN 0.429 nan 8.150 nan 0.000 0.443 80 T N 0.049 114.630 114.554 0.045 0.000 2.777 80 T HA -0.113 4.243 4.350 0.011 0.000 0.266 80 T C 1.541 176.270 174.700 0.047 0.000 1.040 80 T CA 1.378 63.515 62.100 0.063 0.000 1.141 80 T CB -0.370 68.549 68.868 0.085 0.000 0.868 80 T HN 0.463 nan 8.240 nan 0.000 0.444 81 D N 1.221 121.634 120.400 0.021 0.000 2.144 81 D HA -0.035 4.611 4.640 0.011 0.000 0.199 81 D C 2.342 178.641 176.300 -0.003 0.000 0.984 81 D CA 1.149 55.146 54.000 -0.006 0.000 0.834 81 D CB -0.166 40.621 40.800 -0.022 0.000 0.955 81 D HN 0.397 nan 8.370 nan 0.000 0.465 82 A N 0.513 123.337 122.820 0.007 0.000 1.930 82 A HA -0.130 4.197 4.320 0.011 0.000 0.217 82 A C 2.389 179.980 177.584 0.011 0.000 1.175 82 A CA 1.758 53.799 52.037 0.007 0.000 0.627 82 A CB -0.738 18.269 19.000 0.011 0.000 0.815 82 A HN 0.157 nan 8.150 nan 0.000 0.443 83 T N 0.406 114.973 114.554 0.023 0.000 2.746 83 T HA -0.088 4.269 4.350 0.011 0.000 0.267 83 T C 1.795 176.506 174.700 0.019 0.000 1.039 83 T CA 1.482 63.597 62.100 0.025 0.000 1.142 83 T CB -0.414 68.479 68.868 0.042 0.000 0.866 83 T HN 0.420 nan 8.240 nan 0.000 0.444 84 I N 0.914 121.503 120.570 0.031 0.000 2.163 84 I HA -0.220 3.957 4.170 0.011 0.000 0.243 84 I C 2.660 178.776 176.117 -0.001 0.000 1.085 84 I CA 1.402 62.718 61.300 0.026 0.000 1.347 84 I CB -0.338 37.666 38.000 0.007 0.000 1.044 84 I HN 0.184 nan 8.210 nan 0.000 0.408 85 K N 0.859 121.252 120.400 -0.011 0.000 2.113 85 K HA -0.236 4.091 4.320 0.011 0.000 0.208 85 K C 2.276 178.867 176.600 -0.015 0.000 1.047 85 K CA 2.041 58.318 56.287 -0.017 0.000 0.928 85 K CB -0.069 32.422 32.500 -0.016 0.000 0.716 85 K HN 0.443 nan 8.250 nan 0.000 0.446 86 S N 0.153 115.845 115.700 -0.014 0.000 2.414 86 S HA -0.061 4.415 4.470 0.011 0.000 0.227 86 S C 1.986 176.565 174.600 -0.034 0.000 1.022 86 S CA 0.551 58.737 58.200 -0.023 0.000 0.958 86 S CB -0.264 62.921 63.200 -0.025 0.000 0.797 86 S HN 0.282 nan 8.310 nan 0.000 0.493 87 L N 0.586 121.793 121.223 -0.027 0.000 2.095 87 L HA 0.154 4.500 4.340 0.011 0.000 0.204 87 L C 2.643 179.505 176.870 -0.013 0.000 1.080 87 L CA 0.625 55.453 54.840 -0.021 0.000 0.759 87 L CB -0.541 41.521 42.059 0.004 0.000 0.914 87 L HN 0.293 nan 8.230 nan 0.000 0.439 88 L N 0.471 121.688 121.223 -0.009 0.000 2.030 88 L HA -0.250 4.096 4.340 0.011 0.000 0.222 88 L C -0.262 176.600 176.870 -0.014 0.000 1.082 88 L CA 2.082 56.916 54.840 -0.010 0.000 0.785 88 L CB -1.391 40.659 42.059 -0.015 0.000 0.895 88 L HN 0.253 nan 8.230 nan 0.000 0.439 89 P HA -0.137 nan 4.420 nan 0.000 0.225 89 P C 1.413 178.701 177.300 -0.020 0.000 1.148 89 P CA 1.288 64.377 63.100 -0.017 0.000 0.779 89 P CB 0.041 31.730 31.700 -0.017 0.000 0.780 90 L N -2.777 118.432 121.223 -0.023 0.000 2.554 90 L HA 0.168 4.515 4.340 0.011 0.000 0.225 90 L C 1.045 177.895 176.870 -0.032 0.000 1.104 90 L CA -0.119 54.704 54.840 -0.029 0.000 0.866 90 L CB -0.269 41.769 42.059 -0.034 0.000 1.047 90 L HN -0.077 nan 8.230 nan 0.000 0.468 91 L N -0.295 120.913 121.223 -0.026 0.000 2.439 91 L HA 0.337 4.684 4.340 0.011 0.000 0.259 91 L C -0.415 176.440 176.870 -0.024 0.000 1.129 91 L CA -0.474 54.350 54.840 -0.027 0.000 0.803 91 L CB 0.754 42.804 42.059 -0.016 0.000 1.161 91 L HN -0.045 nan 8.230 nan 0.000 0.462 92 D N 0.679 121.063 120.400 -0.026 0.000 2.228 92 D HA 0.415 5.061 4.640 0.011 0.000 0.247 92 D C -0.026 176.265 176.300 -0.016 0.000 0.995 92 D CA -0.466 53.521 54.000 -0.022 0.000 0.903 92 D CB 2.195 42.979 40.800 -0.027 0.000 1.205 92 D HN 0.238 nan 8.370 nan 0.000 0.459 93 I N 1.045 121.608 120.570 -0.012 0.000 2.741 93 I HA 0.066 4.243 4.170 0.011 0.000 0.288 93 I C 1.612 177.723 176.117 -0.009 0.000 1.192 93 I CA 1.049 62.345 61.300 -0.007 0.000 1.426 93 I CB 0.108 38.104 38.000 -0.007 0.000 1.367 93 I HN 0.768 nan 8.210 nan 0.000 0.563 94 G N 3.870 112.667 108.800 -0.005 0.000 2.213 94 G HA2 -0.205 3.761 3.960 0.011 0.000 0.226 94 G HA3 -0.205 3.761 3.960 0.011 0.000 0.226 94 G C 0.073 174.965 174.900 -0.013 0.000 0.992 94 G CA -0.411 44.684 45.100 -0.009 0.000 0.632 94 G HN 0.572 nan 8.290 nan 0.000 0.511 95 D N 0.216 120.607 120.400 -0.014 0.000 2.362 95 D HA 0.487 5.134 4.640 0.011 0.000 0.238 95 D C 0.781 177.079 176.300 -0.003 0.000 1.212 95 D CA 0.479 54.466 54.000 -0.021 0.000 0.902 95 D CB 0.700 41.484 40.800 -0.027 0.000 1.180 95 D HN 0.346 nan 8.370 nan 0.000 0.445 96 I N 1.631 122.191 120.570 -0.017 0.000 2.448 96 I HA 0.184 4.360 4.170 0.011 0.000 0.281 96 I C -0.407 175.704 176.117 -0.010 0.000 1.027 96 I CA -0.478 60.817 61.300 -0.008 0.000 1.111 96 I CB 1.045 39.021 38.000 -0.040 0.000 1.236 96 I HN 0.000 nan 8.210 nan 0.000 0.452 97 L N 6.853 128.106 121.223 0.051 0.000 2.334 97 L HA 0.575 4.921 4.340 0.011 0.000 0.277 97 L C -0.456 176.351 176.870 -0.106 0.000 1.075 97 L CA -0.545 54.330 54.840 0.059 0.000 0.804 97 L CB 1.451 43.669 42.059 0.265 0.000 1.174 97 L HN 0.474 nan 8.230 nan 0.000 0.438 98 I N 1.771 122.275 120.570 -0.110 0.000 2.466 98 I HA 0.242 4.419 4.170 0.011 0.000 0.289 98 I C -0.913 175.138 176.117 -0.111 0.000 1.026 98 I CA -0.524 60.678 61.300 -0.164 0.000 1.078 98 I CB 2.164 40.203 38.000 0.064 0.000 1.249 98 I HN 0.439 nan 8.210 nan 0.000 0.429 99 D N 4.461 124.735 120.400 -0.209 0.000 2.392 99 D HA 0.384 5.030 4.640 0.011 0.000 0.228 99 D C 0.750 177.128 176.300 0.130 0.000 1.074 99 D CA -0.400 53.629 54.000 0.047 0.000 0.838 99 D CB 1.779 42.704 40.800 0.209 0.000 1.067 99 D HN 0.674 nan 8.370 nan 0.000 0.511 100 G N 2.537 111.419 108.800 0.138 0.000 3.189 100 G HA2 0.306 4.272 3.960 0.011 0.000 0.225 100 G HA3 0.306 4.272 3.960 0.011 0.000 0.225 100 G C 0.761 175.761 174.900 0.166 0.000 1.159 100 G CA -0.084 45.096 45.100 0.133 0.000 0.763 100 G HN 0.556 nan 8.290 nan 0.000 0.549 101 G N 0.092 109.005 108.800 0.188 0.000 2.616 101 G HA2 0.257 4.223 3.960 0.011 0.000 0.268 101 G HA3 0.257 4.223 3.960 0.011 0.000 0.268 101 G C -0.149 174.850 174.900 0.164 0.000 1.213 101 G CA -0.668 44.519 45.100 0.145 0.000 0.926 101 G HN 0.146 nan 8.290 nan 0.000 0.523 102 N N 0.009 118.785 118.700 0.127 0.000 2.895 102 N HA 0.187 4.933 4.740 0.011 0.000 0.277 102 N C -0.052 175.574 175.510 0.193 0.000 1.185 102 N CA 0.026 53.170 53.050 0.158 0.000 1.106 102 N CB -0.077 38.480 38.487 0.116 0.000 1.422 102 N HN 0.260 nan 8.380 nan 0.000 0.521 103 T N 1.615 116.124 114.554 -0.076 0.000 2.882 103 T HA 0.076 4.432 4.350 0.011 0.000 0.287 103 T C -0.184 174.407 174.700 -0.181 0.000 0.992 103 T CA -0.436 61.541 62.100 -0.204 0.000 1.076 103 T CB 0.569 69.089 68.868 -0.580 0.000 0.961 103 T HN 0.396 nan 8.240 nan 0.000 0.490 104 H N 2.849 121.623 119.070 -0.493 0.000 2.848 104 H HA 0.067 4.602 4.556 -0.036 0.000 0.317 104 H C 1.053 176.097 175.328 -0.473 0.000 1.046 104 H CA -0.556 54.934 56.048 -0.931 0.000 1.470 104 H CB 0.359 29.345 29.762 -1.293 0.000 1.483 104 H HN 0.755 nan 8.280 nan 0.000 0.548 105 F N 5.155 124.822 119.950 -0.471 0.000 2.202 105 F HA 0.022 4.578 4.527 0.050 0.000 0.301 105 F C -1.422 174.226 175.800 -0.253 0.000 1.082 105 F CA -0.224 57.647 58.000 -0.214 0.000 1.313 105 F CB -1.551 37.445 39.000 -0.008 0.000 1.024 105 F HN 0.442 nan 8.300 nan 0.000 0.495 106 P HA -0.106 nan 4.420 nan 0.000 0.218 106 P C 1.031 178.096 177.300 -0.391 0.000 1.149 106 P CA 1.694 64.303 63.100 -0.819 0.000 0.817 106 P CB -0.042 31.104 31.700 -0.922 0.000 0.785 107 D N -1.116 119.075 120.400 -0.348 0.000 2.117 107 D HA -0.110 4.536 4.640 0.011 0.000 0.197 107 D C 1.784 178.037 176.300 -0.080 0.000 0.987 107 D CA 1.431 55.325 54.000 -0.177 0.000 0.829 107 D CB -0.865 39.853 40.800 -0.136 0.000 0.961 107 D HN 0.148 nan 8.370 nan 0.000 0.460 108 T N 0.872 115.431 114.554 0.008 0.000 2.788 108 T HA -0.091 4.265 4.350 0.011 0.000 0.268 108 T C 2.160 176.943 174.700 0.139 0.000 1.044 108 T CA 0.874 63.107 62.100 0.222 0.000 1.139 108 T CB -0.077 69.032 68.868 0.401 0.000 0.867 108 T HN 0.149 nan 8.240 nan 0.000 0.454 109 M N 0.504 120.137 119.600 0.055 0.000 2.099 109 M HA -0.055 4.431 4.480 0.011 0.000 0.262 109 M C 2.544 178.834 176.300 -0.015 0.000 1.067 109 M CA 1.487 56.815 55.300 0.045 0.000 1.124 109 M CB -0.380 32.227 32.600 0.011 0.000 1.353 109 M HN 0.105 nan 8.290 nan 0.000 0.410 110 R N 0.767 121.222 120.500 -0.074 0.000 2.094 110 R HA -0.177 4.169 4.340 0.011 0.000 0.239 110 R C 2.167 178.390 176.300 -0.130 0.000 1.137 110 R CA 1.931 57.975 56.100 -0.093 0.000 0.943 110 R CB -0.162 30.072 30.300 -0.110 0.000 0.850 110 R HN 0.271 nan 8.270 nan 0.000 0.433 111 R N 0.209 120.586 120.500 -0.205 0.000 2.096 111 R HA -0.090 4.256 4.340 0.011 0.000 0.235 111 R C 2.381 178.416 176.300 -0.442 0.000 1.127 111 R CA 1.461 57.306 56.100 -0.424 0.000 0.968 111 R CB -0.521 29.336 30.300 -0.738 0.000 0.861 111 R HN 0.435 nan 8.270 nan 0.000 0.440 112 N N 0.846 119.429 118.700 -0.196 0.000 2.120 112 N HA -0.160 4.586 4.740 0.011 0.000 0.188 112 N C 1.593 177.104 175.510 0.002 0.000 1.024 112 N CA 1.622 54.691 53.050 0.032 0.000 0.852 112 N CB 0.050 38.654 38.487 0.195 0.000 1.003 112 N HN 0.217 nan 8.380 nan 0.000 0.424 113 A N 1.000 123.809 122.820 -0.018 0.000 1.873 113 A HA -0.098 4.228 4.320 0.011 0.000 0.215 113 A C 2.105 179.670 177.584 -0.032 0.000 1.186 113 A CA 1.272 53.303 52.037 -0.009 0.000 0.616 113 A CB -0.541 18.454 19.000 -0.008 0.000 0.823 113 A HN 0.462 nan 8.150 nan 0.000 0.442 114 E N -0.160 119.998 120.200 -0.071 0.000 2.051 114 E HA -0.140 4.217 4.350 0.011 0.000 0.192 114 E C 1.917 178.478 176.600 -0.066 0.000 0.991 114 E CA 1.236 57.592 56.400 -0.073 0.000 0.799 114 E CB -0.288 29.352 29.700 -0.099 0.000 0.748 114 E HN 0.599 nan 8.360 nan 0.000 0.449 115 L N 0.474 121.642 121.223 -0.091 0.000 2.201 115 L HA -0.116 4.230 4.340 0.011 0.000 0.212 115 L C 2.493 179.361 176.870 -0.004 0.000 1.105 115 L CA 0.639 55.448 54.840 -0.052 0.000 0.775 115 L CB -0.360 41.660 42.059 -0.066 0.000 0.913 115 L HN 0.143 nan 8.230 nan 0.000 0.440 116 A N 0.065 122.889 122.820 0.007 0.000 1.902 116 A HA -0.225 4.102 4.320 0.011 0.000 0.217 116 A C 1.888 179.479 177.584 0.011 0.000 1.181 116 A CA 1.889 53.941 52.037 0.024 0.000 0.623 116 A CB -0.454 18.566 19.000 0.034 0.000 0.818 116 A HN 0.347 nan 8.150 nan 0.000 0.443 117 D N 0.022 120.422 120.400 0.000 0.000 2.218 117 D HA -0.058 4.588 4.640 0.011 0.000 0.204 117 D C 1.675 177.973 176.300 -0.004 0.000 0.976 117 D CA 1.422 55.420 54.000 -0.003 0.000 0.853 117 D CB -0.265 40.529 40.800 -0.009 0.000 0.939 117 D HN 0.364 nan 8.370 nan 0.000 0.481 118 S N -1.007 114.690 115.700 -0.006 0.000 2.593 118 S HA 0.279 4.756 4.470 0.011 0.000 0.217 118 S C 1.522 176.123 174.600 0.001 0.000 0.966 118 S CA 0.469 58.665 58.200 -0.006 0.000 0.914 118 S CB 0.643 63.837 63.200 -0.011 0.000 0.776 118 S HN 0.440 nan 8.310 nan 0.000 0.523 119 G N 1.605 110.409 108.800 0.007 0.000 2.143 119 G HA2 -0.201 3.765 3.960 0.011 0.000 0.249 119 G HA3 -0.201 3.765 3.960 0.011 0.000 0.249 119 G C -0.097 174.813 174.900 0.017 0.000 0.981 119 G CA -0.253 44.853 45.100 0.010 0.000 0.665 119 G HN 0.426 nan 8.290 nan 0.000 0.528 120 I N 1.274 121.860 120.570 0.027 0.000 2.336 120 I HA 0.324 4.501 4.170 0.011 0.000 0.292 120 I C 0.191 176.357 176.117 0.082 0.000 0.991 120 I CA -1.492 59.835 61.300 0.045 0.000 1.227 120 I CB 0.902 38.929 38.000 0.045 0.000 1.366 120 I HN 0.003 nan 8.210 nan 0.000 0.466 121 N N 5.336 124.087 118.700 0.085 0.000 2.525 121 N HA 0.275 5.022 4.740 0.011 0.000 0.271 121 N C -1.059 174.572 175.510 0.203 0.000 1.194 121 N CA 0.088 53.205 53.050 0.113 0.000 0.964 121 N CB 1.582 40.105 38.487 0.060 0.000 1.126 121 N HN 0.403 nan 8.380 nan 0.000 0.452 122 F N 2.442 122.412 119.950 0.033 0.000 2.671 122 F HA 0.388 4.921 4.527 0.010 0.000 0.332 122 F C -1.122 174.710 175.800 0.053 0.000 1.189 122 F CA -0.877 57.148 58.000 0.042 0.000 0.988 122 F CB 0.765 39.789 39.000 0.040 0.000 1.258 122 F HN 0.217 nan 8.300 nan 0.000 0.471 123 I N 5.542 125.851 120.570 -0.436 0.000 2.347 123 I HA 0.298 4.475 4.170 0.011 0.000 0.283 123 I C 0.740 176.557 176.117 -0.500 0.000 1.058 123 I CA -0.361 60.759 61.300 -0.301 0.000 1.202 123 I CB 0.652 38.598 38.000 -0.091 0.000 1.386 123 I HN 0.719 nan 8.210 nan 0.000 0.475 124 G N 4.952 113.495 108.800 -0.429 0.000 2.358 124 G HA2 0.430 4.397 3.960 0.011 0.000 0.273 124 G HA3 0.430 4.397 3.960 0.011 0.000 0.273 124 G C -0.155 174.355 174.900 -0.650 0.000 1.215 124 G CA 0.026 44.897 45.100 -0.382 0.000 0.910 124 G HN 0.534 nan 8.290 nan 0.000 0.467 125 T N 1.555 115.725 114.554 -0.641 0.000 2.840 125 T HA 0.550 4.906 4.350 0.011 0.000 0.287 125 T C 0.577 175.102 174.700 -0.292 0.000 0.991 125 T CA -0.267 61.598 62.100 -0.391 0.000 0.964 125 T CB 1.824 70.665 68.868 -0.045 0.000 0.954 125 T HN 0.695 nan 8.240 nan 0.000 0.438 126 G N 1.595 110.266 108.800 -0.215 0.000 2.378 126 G HA2 0.492 4.458 3.960 0.011 0.000 0.255 126 G HA3 0.492 4.458 3.960 0.011 0.000 0.255 126 G C -0.544 174.327 174.900 -0.048 0.000 1.270 126 G CA -0.283 44.819 45.100 0.004 0.000 0.876 126 G HN 0.666 nan 8.290 nan 0.000 0.521 127 V N 2.329 122.232 119.914 -0.019 0.000 2.409 127 V HA 0.406 4.533 4.120 0.011 0.000 0.290 127 V C 0.133 176.192 176.094 -0.058 0.000 1.017 127 V CA -0.693 61.568 62.300 -0.064 0.000 0.841 127 V CB 1.229 33.019 31.823 -0.055 0.000 1.003 127 V HN 0.759 nan 8.190 nan 0.000 0.426 128 S N 2.365 118.004 115.700 -0.101 0.000 2.722 128 S HA 0.826 5.302 4.470 0.011 0.000 0.292 128 S C 1.050 175.616 174.600 -0.056 0.000 1.135 128 S CA 0.336 58.470 58.200 -0.110 0.000 1.003 128 S CB 1.607 64.645 63.200 -0.271 0.000 1.067 128 S HN 1.505 nan 8.310 nan 0.000 0.546 129 G N -0.052 108.736 108.800 -0.019 0.000 2.184 129 G HA2 0.169 4.136 3.960 0.011 0.000 0.206 129 G HA3 0.169 4.136 3.960 0.011 0.000 0.206 129 G C 0.751 175.654 174.900 0.004 0.000 0.995 129 G CA 0.068 45.161 45.100 -0.010 0.000 0.651 129 G HN 1.763 nan 8.290 nan 0.000 0.511 130 G N 0.001 108.808 108.800 0.012 0.000 2.601 130 G HA2 -0.206 3.761 3.960 0.011 0.000 0.261 130 G HA3 -0.206 3.761 3.960 0.011 0.000 0.261 130 G C 0.673 175.580 174.900 0.012 0.000 1.289 130 G CA 0.945 46.056 45.100 0.018 0.000 0.920 130 G HN 0.914 nan 8.290 nan 0.000 0.571 131 E N -0.039 120.171 120.200 0.017 0.000 2.077 131 E HA -0.155 4.201 4.350 0.011 0.000 0.193 131 E C 2.455 179.063 176.600 0.014 0.000 0.989 131 E CA 1.464 57.874 56.400 0.017 0.000 0.800 131 E CB -0.076 29.637 29.700 0.022 0.000 0.746 131 E HN 0.492 nan 8.360 nan 0.000 0.452 132 K N 0.397 120.805 120.400 0.014 0.000 2.097 132 K HA -0.093 4.233 4.320 0.011 0.000 0.205 132 K C 2.148 178.747 176.600 -0.002 0.000 1.050 132 K CA 1.258 57.551 56.287 0.010 0.000 0.938 132 K CB -0.183 32.325 32.500 0.014 0.000 0.718 132 K HN 0.149 nan 8.250 nan 0.000 0.442 133 G N 0.255 109.050 108.800 -0.008 0.000 2.418 133 G HA2 -0.248 3.719 3.960 0.011 0.000 0.217 133 G HA3 -0.248 3.719 3.960 0.011 0.000 0.217 133 G C 1.549 176.434 174.900 -0.025 0.000 1.158 133 G CA 0.822 45.909 45.100 -0.022 0.000 0.771 133 G HN 0.413 nan 8.290 nan 0.000 0.545 134 A N 0.404 123.213 122.820 -0.018 0.000 1.902 134 A HA 0.050 4.377 4.320 0.011 0.000 0.217 134 A C 2.344 179.919 177.584 -0.016 0.000 1.181 134 A CA 1.683 53.708 52.037 -0.021 0.000 0.623 134 A CB -0.435 18.562 19.000 -0.005 0.000 0.818 134 A HN 0.429 nan 8.150 nan 0.000 0.443 135 L N -0.978 120.242 121.223 -0.006 0.000 2.093 135 L HA 0.029 4.376 4.340 0.011 0.000 0.208 135 L C 1.937 178.804 176.870 -0.004 0.000 1.085 135 L CA 1.737 56.576 54.840 -0.002 0.000 0.755 135 L CB -0.164 41.900 42.059 0.007 0.000 0.904 135 L HN 0.387 nan 8.230 nan 0.000 0.435 136 L N -1.840 119.379 121.223 -0.008 0.000 2.642 136 L HA 0.456 4.802 4.340 0.011 0.000 0.233 136 L C 0.339 177.201 176.870 -0.015 0.000 1.077 136 L CA 0.329 55.164 54.840 -0.008 0.000 0.879 136 L CB 0.392 42.448 42.059 -0.006 0.000 1.151 136 L HN 0.320 nan 8.230 nan 0.000 0.495 137 G N 1.656 110.441 108.800 -0.025 0.000 2.046 137 G HA2 0.081 4.047 3.960 0.011 0.000 0.180 137 G HA3 0.081 4.047 3.960 0.011 0.000 0.180 137 G C -3.263 171.613 174.900 -0.040 0.000 1.990 137 G CA -0.664 44.418 45.100 -0.031 0.000 0.997 137 G HN -0.285 nan 8.290 nan 0.000 0.592 138 P HA 0.526 nan 4.420 nan 0.000 0.282 138 P C 0.133 177.398 177.300 -0.058 0.000 1.259 138 P CA -0.375 62.686 63.100 -0.065 0.000 0.826 138 P CB 2.018 33.660 31.700 -0.096 0.000 1.064 139 S N 1.791 117.465 115.700 -0.042 0.000 2.523 139 S HA 0.483 4.960 4.470 0.011 0.000 0.275 139 S C -0.193 174.374 174.600 -0.056 0.000 1.281 139 S CA -0.424 57.769 58.200 -0.012 0.000 1.050 139 S CB -0.748 62.483 63.200 0.052 0.000 0.937 139 S HN 0.270 nan 8.310 nan 0.000 0.492 140 M N 4.762 124.328 119.600 -0.056 0.000 2.464 140 M HA 0.458 4.944 4.480 0.011 0.000 0.308 140 M C -1.095 175.167 176.300 -0.063 0.000 1.127 140 M CA -0.309 54.927 55.300 -0.107 0.000 0.913 140 M CB 2.219 34.683 32.600 -0.227 0.000 1.689 140 M HN 0.513 nan 8.290 nan 0.000 0.445 141 M N 4.531 124.078 119.600 -0.088 0.000 1.949 141 M HA 0.340 4.826 4.480 0.011 0.000 0.234 141 M C -2.588 173.590 176.300 -0.204 0.000 0.855 141 M CA -1.305 53.923 55.300 -0.120 0.000 0.800 141 M CB 1.338 33.904 32.600 -0.057 0.000 1.697 141 M HN 0.146 nan 8.290 nan 0.000 0.357 142 P HA 0.635 nan 4.420 nan 0.000 0.292 142 P C -0.469 176.559 177.300 -0.453 0.000 1.283 142 P CA -0.157 62.798 63.100 -0.242 0.000 0.835 142 P CB 1.967 33.658 31.700 -0.015 0.000 1.017 143 G N 0.060 108.616 108.800 -0.406 0.000 2.660 143 G HA2 0.758 4.724 3.960 0.011 0.000 0.294 143 G HA3 0.758 4.724 3.960 0.011 0.000 0.294 143 G C -0.748 174.033 174.900 -0.198 0.000 1.369 143 G CA -0.592 44.234 45.100 -0.456 0.000 0.912 143 G HN 0.790 nan 8.290 nan 0.000 0.479 144 G N -0.662 108.102 108.800 -0.060 0.000 2.332 144 G HA2 0.368 4.335 3.960 0.011 0.000 0.265 144 G HA3 0.368 4.335 3.960 0.011 0.000 0.265 144 G C -1.193 173.825 174.900 0.197 0.000 1.329 144 G CA -0.892 44.257 45.100 0.082 0.000 0.949 144 G HN 0.780 nan 8.290 nan 0.000 0.476 145 Q N 0.148 120.040 119.800 0.153 0.000 2.274 145 Q HA 0.404 4.750 4.340 0.011 0.000 0.280 145 Q C 1.301 177.353 176.000 0.088 0.000 1.047 145 Q CA 0.215 56.090 55.803 0.120 0.000 0.907 145 Q CB 1.501 30.286 28.738 0.077 0.000 1.171 145 Q HN 0.600 nan 8.270 nan 0.000 0.381 146 K N 2.959 123.346 120.400 -0.022 0.000 2.097 146 K HA -0.167 4.160 4.320 0.011 0.000 0.205 146 K C 0.861 177.352 176.600 -0.181 0.000 1.050 146 K CA 1.657 57.749 56.287 -0.326 0.000 0.938 146 K CB 0.253 32.475 32.500 -0.464 0.000 0.718 146 K HN 0.685 nan 8.250 nan 0.000 0.442 147 E N -0.371 119.770 120.200 -0.099 0.000 2.072 147 E HA -0.139 4.218 4.350 0.011 0.000 0.191 147 E C 1.961 178.514 176.600 -0.078 0.000 0.985 147 E CA 1.044 57.393 56.400 -0.084 0.000 0.801 147 E CB -0.199 29.468 29.700 -0.054 0.000 0.750 147 E HN 0.423 nan 8.360 nan 0.000 0.452 148 A N 0.975 123.770 122.820 -0.042 0.000 1.877 148 A HA -0.230 4.096 4.320 0.011 0.000 0.216 148 A C 2.068 179.604 177.584 -0.080 0.000 1.186 148 A CA 1.494 53.505 52.037 -0.044 0.000 0.620 148 A CB -0.851 18.149 19.000 0.000 0.000 0.822 148 A HN 0.413 nan 8.150 nan 0.000 0.443 149 Y N 1.298 121.517 120.300 -0.135 0.000 2.224 149 Y HA -0.205 4.352 4.550 0.012 0.000 0.289 149 Y C 1.580 177.365 175.900 -0.191 0.000 1.146 149 Y CA 1.885 59.888 58.100 -0.161 0.000 1.182 149 Y CB -0.230 38.184 38.460 -0.077 0.000 0.983 149 Y HN 0.355 nan 8.280 nan 0.000 0.524 150 D N 0.055 120.245 120.400 -0.349 0.000 2.263 150 D HA -0.139 4.507 4.640 0.011 0.000 0.208 150 D C 2.044 178.135 176.300 -0.349 0.000 0.971 150 D CA 1.170 54.953 54.000 -0.362 0.000 0.867 150 D CB -0.185 40.499 40.800 -0.194 0.000 0.929 150 D HN 0.430 nan 8.370 nan 0.000 0.492 151 L N -0.180 120.862 121.223 -0.301 0.000 2.341 151 L HA -0.006 4.340 4.340 0.011 0.000 0.214 151 L C 2.009 178.693 176.870 -0.309 0.000 1.115 151 L CA 0.262 54.959 54.840 -0.239 0.000 0.820 151 L CB 0.244 42.209 42.059 -0.158 0.000 0.944 151 L HN -0.082 nan 8.230 nan 0.000 0.452 152 V N -0.584 119.036 119.914 -0.489 0.000 3.307 152 V HA 0.079 4.205 4.120 0.011 0.000 0.253 152 V C 2.517 178.147 176.094 -0.773 0.000 1.149 152 V CA 1.035 62.966 62.300 -0.615 0.000 1.112 152 V CB 0.361 31.764 31.823 -0.700 0.000 0.777 152 V HN 0.351 nan 8.190 nan 0.000 0.464 153 A N 1.152 123.447 122.820 -0.876 0.000 1.940 153 A HA -0.104 4.222 4.320 0.011 0.000 0.219 153 A C 0.364 177.805 177.584 -0.237 0.000 1.176 153 A CA 1.940 53.584 52.037 -0.655 0.000 0.631 153 A CB -1.684 16.902 19.000 -0.690 0.000 0.814 153 A HN 0.525 nan 8.150 nan 0.000 0.446 154 P HA -0.136 nan 4.420 nan 0.000 0.215 154 P C 1.388 178.667 177.300 -0.035 0.000 1.153 154 P CA 0.955 64.008 63.100 -0.078 0.000 0.853 154 P CB -0.129 31.541 31.700 -0.050 0.000 0.788 155 I N -2.310 118.174 120.570 -0.143 0.000 2.226 155 I HA -0.242 3.935 4.170 0.011 0.000 0.245 155 I C 2.167 178.306 176.117 0.036 0.000 1.100 155 I CA 1.322 62.506 61.300 -0.193 0.000 1.374 155 I CB -0.574 37.081 38.000 -0.575 0.000 1.057 155 I HN -0.155 nan 8.210 nan 0.000 0.413 156 F N 1.404 121.244 119.950 -0.184 0.000 2.102 156 F HA -0.186 4.347 4.527 0.009 0.000 0.298 156 F C 2.566 178.345 175.800 -0.036 0.000 1.105 156 F CA 1.332 59.282 58.000 -0.084 0.000 1.239 156 F CB -0.984 38.024 39.000 0.013 0.000 0.991 156 F HN 0.111 nan 8.300 nan 0.000 0.474 157 E N -0.489 119.814 120.200 0.171 0.000 2.153 157 E HA -0.237 4.120 4.350 0.011 0.000 0.194 157 E C 2.141 178.777 176.600 0.060 0.000 0.988 157 E CA 1.199 57.657 56.400 0.097 0.000 0.811 157 E CB -0.213 29.530 29.700 0.071 0.000 0.746 157 E HN 0.529 nan 8.360 nan 0.000 0.466 158 Q N 0.121 119.957 119.800 0.060 0.000 2.083 158 Q HA -0.100 4.247 4.340 0.011 0.000 0.198 158 Q C 2.410 178.430 176.000 0.034 0.000 0.969 158 Q CA 1.233 57.069 55.803 0.055 0.000 0.838 158 Q CB -0.089 28.710 28.738 0.101 0.000 0.900 158 Q HN 0.481 nan 8.270 nan 0.000 0.436 159 I N -2.535 118.043 120.570 0.013 0.000 3.059 159 I HA 0.221 4.398 4.170 0.011 0.000 0.270 159 I C 0.849 176.945 176.117 -0.035 0.000 1.238 159 I CA -0.330 60.958 61.300 -0.020 0.000 1.478 159 I CB -0.148 37.814 38.000 -0.064 0.000 1.097 159 I HN -0.157 nan 8.210 nan 0.000 0.455 160 A N 1.997 124.801 122.820 -0.026 0.000 2.425 160 A HA 0.631 4.958 4.320 0.011 0.000 0.242 160 A C 0.778 178.354 177.584 -0.014 0.000 1.077 160 A CA 0.101 52.118 52.037 -0.033 0.000 0.781 160 A CB 0.005 19.000 19.000 -0.009 0.000 1.020 160 A HN 0.536 nan 8.150 nan 0.000 0.494 161 A N 2.262 125.073 122.820 -0.016 0.000 2.546 161 A HA 0.394 4.720 4.320 0.011 0.000 0.243 161 A C 0.256 177.845 177.584 0.009 0.000 1.063 161 A CA 0.106 52.139 52.037 -0.005 0.000 0.757 161 A CB -0.112 18.884 19.000 -0.006 0.000 0.991 161 A HN 0.609 nan 8.150 nan 0.000 0.503 162 K N 1.899 122.305 120.400 0.010 0.000 2.201 162 K HA 0.496 4.822 4.320 0.011 0.000 0.278 162 K C 0.231 176.844 176.600 0.021 0.000 1.027 162 K CA -0.073 56.224 56.287 0.017 0.000 0.909 162 K CB 1.351 33.860 32.500 0.015 0.000 1.062 162 K HN 0.741 nan 8.250 nan 0.000 0.465 163 A N 5.103 127.940 122.820 0.029 0.000 2.520 163 A HA 0.176 4.503 4.320 0.011 0.000 0.245 163 A C -1.142 176.460 177.584 0.031 0.000 1.072 163 A CA -0.816 51.242 52.037 0.036 0.000 0.761 163 A CB -0.052 18.974 19.000 0.043 0.000 1.004 163 A HN 0.462 nan 8.150 nan 0.000 0.499 164 P HA -0.120 nan 4.420 nan 0.000 0.226 164 P C 0.753 178.071 177.300 0.030 0.000 1.153 164 P CA 0.987 64.104 63.100 0.029 0.000 0.777 164 P CB 0.304 32.023 31.700 0.032 0.000 0.794 165 Q N 0.842 120.662 119.800 0.033 0.000 2.119 165 Q HA -0.124 4.223 4.340 0.011 0.000 0.201 165 Q C 0.958 176.971 176.000 0.023 0.000 0.972 165 Q CA 1.984 57.805 55.803 0.029 0.000 0.847 165 Q CB -0.367 28.390 28.738 0.032 0.000 0.903 165 Q HN 0.444 nan 8.270 nan 0.000 0.433 166 D N -4.342 116.072 120.400 0.022 0.000 2.523 166 D HA 0.194 4.841 4.640 0.011 0.000 0.269 166 D C 0.731 177.042 176.300 0.017 0.000 1.374 166 D CA 0.365 54.375 54.000 0.018 0.000 0.820 166 D CB -0.058 40.751 40.800 0.016 0.000 1.211 166 D HN 0.134 nan 8.370 nan 0.000 0.502 167 G N 0.745 109.557 108.800 0.019 0.000 2.168 167 G HA2 -0.356 3.610 3.960 0.011 0.000 0.263 167 G HA3 -0.356 3.610 3.960 0.011 0.000 0.263 167 G C 0.126 175.038 174.900 0.019 0.000 0.977 167 G CA 0.354 45.465 45.100 0.018 0.000 0.659 167 G HN 0.436 nan 8.290 nan 0.000 0.533 168 K N 1.190 121.603 120.400 0.021 0.000 2.350 168 K HA 0.368 4.694 4.320 0.011 0.000 0.279 168 K C -2.322 174.295 176.600 0.027 0.000 1.027 168 K CA -1.469 54.832 56.287 0.023 0.000 0.969 168 K CB 0.792 33.305 32.500 0.022 0.000 0.954 168 K HN 0.080 nan 8.250 nan 0.000 0.474 169 P HA 0.057 nan 4.420 nan 0.000 0.275 169 P C -0.595 176.726 177.300 0.035 0.000 1.227 169 P CA -0.414 62.706 63.100 0.033 0.000 0.781 169 P CB 0.531 32.257 31.700 0.044 0.000 0.906 170 C N 3.890 123.209 119.300 0.033 0.000 3.057 170 C HA 0.429 4.895 4.460 0.011 0.000 0.563 170 C C 0.545 175.553 174.990 0.029 0.000 1.129 170 C CA -0.002 59.039 59.018 0.038 0.000 1.284 170 C CB -1.890 25.883 27.740 0.054 0.000 1.532 170 C HN 0.376 nan 8.230 nan 0.000 0.631 171 V N 1.097 121.034 119.914 0.038 0.000 3.077 171 V HA 0.923 5.050 4.120 0.011 0.000 0.299 171 V C -1.166 174.973 176.094 0.075 0.000 1.276 171 V CA 0.141 62.475 62.300 0.057 0.000 0.993 171 V CB 2.166 34.055 31.823 0.111 0.000 1.076 171 V HN 0.673 nan 8.190 nan 0.000 0.434 172 A N 3.984 126.832 122.820 0.046 0.000 2.597 172 A HA 0.637 4.963 4.320 0.011 0.000 0.292 172 A C -1.836 175.691 177.584 -0.095 0.000 1.057 172 A CA -0.525 51.538 52.037 0.044 0.000 0.674 172 A CB 0.928 19.924 19.000 -0.007 0.000 1.278 172 A HN 1.681 nan 8.150 nan 0.000 0.416 173 Y N 2.583 122.729 120.300 -0.257 0.000 2.569 173 Y HA 0.238 4.796 4.550 0.012 0.000 0.332 173 Y C 1.189 176.892 175.900 -0.328 0.000 1.120 173 Y CA 0.151 57.965 58.100 -0.478 0.000 1.416 173 Y CB 0.471 38.736 38.460 -0.325 0.000 1.210 173 Y HN 0.601 nan 8.280 nan 0.000 0.528 174 M N 4.136 123.229 119.600 -0.846 0.000 2.325 174 M HA 0.254 4.740 4.480 0.011 0.000 0.265 174 M C 1.009 176.793 176.300 -0.861 0.000 1.094 174 M CA 1.276 56.154 55.300 -0.705 0.000 1.161 174 M CB -0.819 31.423 32.600 -0.597 0.000 1.358 174 M HN 0.845 nan 8.290 nan 0.000 0.446 175 G N -0.998 106.993 108.800 -1.348 0.000 2.345 175 G HA2 0.442 4.409 3.960 0.011 0.000 0.285 175 G HA3 0.442 4.409 3.960 0.011 0.000 0.285 175 G C -1.673 172.804 174.900 -0.705 0.000 1.297 175 G CA -0.448 44.088 45.100 -0.940 0.000 0.875 175 G HN 0.443 nan 8.290 nan 0.000 0.506 176 A N -0.278 122.405 122.820 -0.229 0.000 2.313 176 A HA 0.663 4.990 4.320 0.011 0.000 0.261 176 A C 1.271 178.802 177.584 -0.088 0.000 1.090 176 A CA 1.131 53.166 52.037 -0.002 0.000 0.807 176 A CB -0.262 18.855 19.000 0.196 0.000 1.055 176 A HN 2.644 nan 8.150 nan 0.000 0.492 177 N N -0.369 118.363 118.700 0.053 0.000 1.238 177 N HA -0.320 4.426 4.740 0.011 0.000 0.139 177 N C 1.002 176.503 175.510 -0.015 0.000 0.512 177 N CA 2.539 55.649 53.050 0.100 0.000 1.011 177 N CB -1.439 37.167 38.487 0.197 0.000 1.386 177 N HN 1.148 nan 8.380 nan 0.000 0.471 178 G N -1.148 107.682 108.800 0.049 0.000 3.026 178 G HA2 0.404 4.371 3.960 0.011 0.000 0.208 178 G HA3 0.404 4.371 3.960 0.011 0.000 0.208 178 G C 1.387 175.970 174.900 -0.527 0.000 1.169 178 G CA 0.859 45.967 45.100 0.012 0.000 0.788 178 G HN 0.941 nan 8.290 nan 0.000 0.533 179 A N 0.919 122.960 122.820 -1.297 0.000 1.917 179 A HA 0.035 4.361 4.320 0.011 0.000 0.219 179 A C 2.584 179.660 177.584 -0.847 0.000 1.182 179 A CA 2.207 53.115 52.037 -1.880 0.000 0.633 179 A CB -0.765 17.211 19.000 -1.708 0.000 0.819 179 A HN 0.457 nan 8.150 nan 0.000 0.448 180 G N -1.674 106.774 108.800 -0.587 0.000 2.394 180 G HA2 -0.168 3.798 3.960 0.011 0.000 0.214 180 G HA3 -0.168 3.798 3.960 0.011 0.000 0.214 180 G C 1.394 176.164 174.900 -0.217 0.000 1.176 180 G CA 1.046 45.906 45.100 -0.401 0.000 0.786 180 G HN 0.744 nan 8.290 nan 0.000 0.533 181 H N -1.888 117.122 119.070 -0.100 0.000 2.456 181 H HA -0.059 4.506 4.556 0.015 0.000 0.296 181 H C 2.132 177.490 175.328 0.050 0.000 1.079 181 H CA 1.157 57.221 56.048 0.026 0.000 1.322 181 H CB 0.011 29.829 29.762 0.094 0.000 1.388 181 H HN 0.414 nan 8.280 nan 0.000 0.538 182 Y N 0.497 120.761 120.300 -0.060 0.000 2.163 182 Y HA -0.235 4.318 4.550 0.004 0.000 0.288 182 Y C 2.338 178.210 175.900 -0.046 0.000 1.136 182 Y CA 1.191 59.194 58.100 -0.163 0.000 1.147 182 Y CB -0.387 37.838 38.460 -0.392 0.000 0.987 182 Y HN -0.045 nan 8.280 nan 0.000 0.509 183 V N 0.593 120.589 119.914 0.137 0.000 2.407 183 V HA -0.298 3.828 4.120 0.011 0.000 0.248 183 V C 2.297 178.528 176.094 0.229 0.000 1.055 183 V CA 2.218 64.621 62.300 0.172 0.000 1.049 183 V CB -0.717 31.132 31.823 0.044 0.000 0.662 183 V HN 0.267 nan 8.190 nan 0.000 0.455 184 K N 0.449 120.945 120.400 0.159 0.000 2.097 184 K HA -0.183 4.143 4.320 0.011 0.000 0.206 184 K C 2.129 178.822 176.600 0.155 0.000 1.049 184 K CA 1.921 58.303 56.287 0.158 0.000 0.933 184 K CB -0.487 32.106 32.500 0.154 0.000 0.717 184 K HN 0.419 nan 8.250 nan 0.000 0.442 185 M N -0.169 119.502 119.600 0.118 0.000 2.065 185 M HA -0.192 4.294 4.480 0.011 0.000 0.259 185 M C 1.694 177.979 176.300 -0.025 0.000 1.069 185 M CA 1.951 57.299 55.300 0.080 0.000 1.110 185 M CB -0.094 32.505 32.600 -0.002 0.000 1.328 185 M HN 0.069 nan 8.290 nan 0.000 0.405 186 V N 0.016 119.898 119.914 -0.053 0.000 2.427 186 V HA -0.302 3.825 4.120 0.011 0.000 0.248 186 V C 2.573 178.592 176.094 -0.125 0.000 1.051 186 V CA 2.172 64.431 62.300 -0.068 0.000 1.048 186 V CB -1.409 30.425 31.823 0.018 0.000 0.666 186 V HN 0.634 nan 8.190 nan 0.000 0.456 187 H N 1.048 119.991 119.070 -0.212 0.000 2.319 187 H HA -0.218 4.343 4.556 0.009 0.000 0.297 187 H C 2.188 177.297 175.328 -0.364 0.000 1.097 187 H CA 2.398 58.105 56.048 -0.567 0.000 1.285 187 H CB -0.049 29.363 29.762 -0.583 0.000 1.368 187 H HN 0.396 nan 8.280 nan 0.000 0.495 188 N N 0.163 118.755 118.700 -0.181 0.000 2.188 188 N HA -0.086 4.660 4.740 0.011 0.000 0.184 188 N C 2.232 177.584 175.510 -0.262 0.000 1.018 188 N CA 1.144 54.084 53.050 -0.183 0.000 0.858 188 N CB -0.950 37.496 38.487 -0.069 0.000 0.989 188 N HN 0.508 nan 8.380 nan 0.000 0.426 189 G N 1.235 109.864 108.800 -0.284 0.000 2.459 189 G HA2 -0.209 3.758 3.960 0.011 0.000 0.217 189 G HA3 -0.209 3.758 3.960 0.011 0.000 0.217 189 G C 1.579 176.339 174.900 -0.233 0.000 1.183 189 G CA 0.625 45.543 45.100 -0.303 0.000 0.776 189 G HN 0.287 nan 8.290 nan 0.000 0.552 190 I N 0.569 120.957 120.570 -0.303 0.000 2.264 190 I HA -0.195 3.982 4.170 0.011 0.000 0.248 190 I C 2.662 178.635 176.117 -0.240 0.000 1.111 190 I CA 1.533 62.620 61.300 -0.356 0.000 1.382 190 I CB -0.227 37.429 38.000 -0.573 0.000 1.060 190 I HN 0.344 nan 8.210 nan 0.000 0.418 191 E N 0.504 120.541 120.200 -0.271 0.000 2.070 191 E HA -0.277 4.079 4.350 0.011 0.000 0.197 191 E C 2.282 178.889 176.600 0.012 0.000 1.004 191 E CA 1.718 58.030 56.400 -0.147 0.000 0.805 191 E CB -0.136 29.453 29.700 -0.185 0.000 0.744 191 E HN 0.408 nan 8.360 nan 0.000 0.451 192 Y N 0.155 120.353 120.300 -0.170 0.000 2.165 192 Y HA -0.133 4.426 4.550 0.016 0.000 0.286 192 Y C 2.419 178.264 175.900 -0.093 0.000 1.155 192 Y CA 1.466 59.488 58.100 -0.130 0.000 1.164 192 Y CB -1.040 37.327 38.460 -0.155 0.000 0.978 192 Y HN 0.194 nan 8.280 nan 0.000 0.513 193 G N -0.456 108.385 108.800 0.068 0.000 2.421 193 G HA2 -0.241 3.725 3.960 0.011 0.000 0.216 193 G HA3 -0.241 3.725 3.960 0.011 0.000 0.216 193 G C 1.370 176.312 174.900 0.070 0.000 1.171 193 G CA 1.242 46.365 45.100 0.039 0.000 0.775 193 G HN 0.282 nan 8.290 nan 0.000 0.543 194 D N 0.444 120.887 120.400 0.070 0.000 2.117 194 D HA -0.078 4.568 4.640 0.011 0.000 0.197 194 D C 2.636 178.983 176.300 0.079 0.000 0.987 194 D CA 0.844 54.911 54.000 0.110 0.000 0.829 194 D CB -0.282 40.595 40.800 0.129 0.000 0.961 194 D HN 0.317 nan 8.370 nan 0.000 0.460 195 M N -0.045 119.567 119.600 0.019 0.000 2.086 195 M HA -0.201 4.285 4.480 0.011 0.000 0.261 195 M C 2.262 178.567 176.300 0.008 0.000 1.067 195 M CA 1.258 56.543 55.300 -0.025 0.000 1.116 195 M CB -0.179 32.357 32.600 -0.107 0.000 1.348 195 M HN -0.102 nan 8.290 nan 0.000 0.407 196 Q N 1.014 120.827 119.800 0.021 0.000 2.124 196 Q HA -0.093 4.253 4.340 0.011 0.000 0.202 196 Q C 1.732 177.808 176.000 0.128 0.000 0.977 196 Q CA 1.722 57.557 55.803 0.053 0.000 0.850 196 Q CB -0.461 28.306 28.738 0.049 0.000 0.901 196 Q HN 0.540 nan 8.270 nan 0.000 0.429 197 L N -0.517 120.818 121.223 0.187 0.000 2.046 197 L HA -0.154 4.192 4.340 0.011 0.000 0.208 197 L C 2.305 179.388 176.870 0.354 0.000 1.077 197 L CA 1.063 56.104 54.840 0.335 0.000 0.747 197 L CB -0.393 41.850 42.059 0.306 0.000 0.896 197 L HN 0.267 nan 8.230 nan 0.000 0.432 198 I N -0.303 120.428 120.570 0.268 0.000 2.286 198 I HA -0.264 3.912 4.170 0.011 0.000 0.248 198 I C 2.735 179.019 176.117 0.279 0.000 1.115 198 I CA 1.106 62.592 61.300 0.310 0.000 1.392 198 I CB -0.401 37.688 38.000 0.148 0.000 1.065 198 I HN 0.188 nan 8.210 nan 0.000 0.418 199 A N 0.302 123.221 122.820 0.166 0.000 1.930 199 A HA -0.204 4.122 4.320 0.011 0.000 0.217 199 A C 2.223 179.919 177.584 0.185 0.000 1.175 199 A CA 1.556 53.697 52.037 0.172 0.000 0.627 199 A CB -0.491 18.561 19.000 0.087 0.000 0.815 199 A HN 0.425 nan 8.150 nan 0.000 0.443 200 E N -0.027 120.220 120.200 0.077 0.000 2.072 200 E HA -0.109 4.248 4.350 0.011 0.000 0.191 200 E C 2.336 178.862 176.600 -0.123 0.000 0.985 200 E CA 1.237 57.569 56.400 -0.112 0.000 0.801 200 E CB -0.143 29.353 29.700 -0.340 0.000 0.750 200 E HN 0.601 nan 8.360 nan 0.000 0.452 201 S N 0.755 116.498 115.700 0.072 0.000 2.353 201 S HA -0.239 4.238 4.470 0.011 0.000 0.222 201 S C 1.816 176.553 174.600 0.228 0.000 1.035 201 S CA 1.540 59.874 58.200 0.225 0.000 1.025 201 S CB -0.555 62.955 63.200 0.518 0.000 0.902 201 S HN 0.394 nan 8.310 nan 0.000 0.440 202 Y N 2.580 123.017 120.300 0.228 0.000 2.114 202 Y HA -0.237 4.319 4.550 0.010 0.000 0.282 202 Y C 2.086 178.004 175.900 0.030 0.000 1.165 202 Y CA 1.956 60.159 58.100 0.171 0.000 1.148 202 Y CB -0.769 37.781 38.460 0.151 0.000 0.972 202 Y HN 0.170 nan 8.280 nan 0.000 0.504 203 D N -0.111 120.189 120.400 -0.167 0.000 2.144 203 D HA -0.163 4.483 4.640 0.011 0.000 0.200 203 D C 2.197 178.345 176.300 -0.253 0.000 0.978 203 D CA 1.472 55.283 54.000 -0.314 0.000 0.833 203 D CB -0.295 40.413 40.800 -0.154 0.000 0.961 203 D HN 0.480 nan 8.370 nan 0.000 0.470 204 L N -0.201 120.910 121.223 -0.187 0.000 2.017 204 L HA -0.138 4.208 4.340 0.011 0.000 0.208 204 L C 2.606 179.364 176.870 -0.187 0.000 1.073 204 L CA 0.679 55.413 54.840 -0.176 0.000 0.745 204 L CB -0.388 41.577 42.059 -0.156 0.000 0.894 204 L HN 0.110 nan 8.230 nan 0.000 0.432 205 L N -0.316 120.808 121.223 -0.165 0.000 2.079 205 L HA -0.255 4.091 4.340 0.011 0.000 0.210 205 L C 2.688 179.438 176.870 -0.201 0.000 1.081 205 L CA 1.417 56.151 54.840 -0.177 0.000 0.752 205 L CB -0.489 41.481 42.059 -0.148 0.000 0.896 205 L HN 0.268 nan 8.230 nan 0.000 0.433 206 K N -0.020 120.223 120.400 -0.261 0.000 2.021 206 K HA -0.093 4.234 4.320 0.011 0.000 0.205 206 K C 2.365 178.844 176.600 -0.202 0.000 1.047 206 K CA 0.985 57.109 56.287 -0.270 0.000 0.943 206 K CB 0.136 32.357 32.500 -0.464 0.000 0.725 206 K HN 0.179 nan 8.250 nan 0.000 0.439 207 R N 0.034 120.412 120.500 -0.204 0.000 2.066 207 R HA 0.070 4.417 4.340 0.011 0.000 0.224 207 R C 2.401 178.631 176.300 -0.117 0.000 1.122 207 R CA 1.068 57.082 56.100 -0.143 0.000 0.974 207 R CB -0.154 30.066 30.300 -0.132 0.000 0.871 207 R HN 0.211 nan 8.270 nan 0.000 0.435 208 I N 0.821 121.303 120.570 -0.147 0.000 2.235 208 I HA -0.185 3.991 4.170 0.011 0.000 0.241 208 I C 1.961 177.956 176.117 -0.204 0.000 1.085 208 I CA 1.140 62.348 61.300 -0.154 0.000 1.378 208 I CB -0.045 37.834 38.000 -0.203 0.000 1.076 208 I HN 0.075 nan 8.210 nan 0.000 0.415 209 L N 0.560 121.617 121.223 -0.276 0.000 2.558 209 L HA 0.216 4.562 4.340 0.011 0.000 0.225 209 L C 1.376 178.178 176.870 -0.113 0.000 1.128 209 L CA 0.465 55.149 54.840 -0.261 0.000 0.868 209 L CB -0.569 41.303 42.059 -0.312 0.000 1.006 209 L HN 0.524 nan 8.230 nan 0.000 0.454 210 G N 1.298 110.036 108.800 -0.103 0.000 2.198 210 G HA2 -0.278 3.689 3.960 0.011 0.000 0.260 210 G HA3 -0.278 3.689 3.960 0.011 0.000 0.260 210 G C 0.096 174.954 174.900 -0.069 0.000 1.025 210 G CA -0.026 45.033 45.100 -0.068 0.000 0.769 210 G HN 0.254 nan 8.290 nan 0.000 0.507 211 L N 1.074 122.240 121.223 -0.096 0.000 2.375 211 L HA 0.550 4.896 4.340 0.011 0.000 0.271 211 L C 1.469 178.289 176.870 -0.083 0.000 1.107 211 L CA -0.225 54.562 54.840 -0.087 0.000 0.806 211 L CB 1.351 43.346 42.059 -0.107 0.000 1.146 211 L HN 0.433 nan 8.230 nan 0.000 0.447 212 S N 0.954 116.612 115.700 -0.070 0.000 2.608 212 S HA 0.121 4.598 4.470 0.011 0.000 0.261 212 S C 0.881 175.413 174.600 -0.113 0.000 1.314 212 S CA -0.670 57.481 58.200 -0.082 0.000 0.992 212 S CB 0.758 63.927 63.200 -0.053 0.000 0.935 212 S HN 0.607 nan 8.310 nan 0.000 0.564 213 N N 1.358 119.928 118.700 -0.217 0.000 2.104 213 N HA -0.095 4.651 4.740 0.011 0.000 0.190 213 N C 1.960 177.365 175.510 -0.174 0.000 1.024 213 N CA 1.694 54.573 53.050 -0.284 0.000 0.853 213 N CB -1.281 36.739 38.487 -0.777 0.000 1.008 213 N HN 0.812 nan 8.380 nan 0.000 0.424 214 A N 1.183 123.928 122.820 -0.126 0.000 1.902 214 A HA -0.134 4.192 4.320 0.011 0.000 0.217 214 A C 2.111 179.670 177.584 -0.040 0.000 1.181 214 A CA 1.367 53.386 52.037 -0.031 0.000 0.623 214 A CB -0.472 18.542 19.000 0.024 0.000 0.818 214 A HN 0.337 nan 8.150 nan 0.000 0.443 215 E N -0.385 119.781 120.200 -0.056 0.000 2.077 215 E HA -0.134 4.223 4.350 0.011 0.000 0.193 215 E C 1.837 178.374 176.600 -0.105 0.000 0.989 215 E CA 1.245 57.601 56.400 -0.073 0.000 0.800 215 E CB -0.255 29.401 29.700 -0.074 0.000 0.746 215 E HN 0.704 nan 8.360 nan 0.000 0.452 216 I N 1.075 121.598 120.570 -0.080 0.000 2.439 216 I HA -0.253 3.923 4.170 0.011 0.000 0.251 216 I C 2.768 178.905 176.117 0.033 0.000 1.139 216 I CA 0.837 62.102 61.300 -0.058 0.000 1.438 216 I CB -0.216 37.832 38.000 0.079 0.000 1.085 216 I HN 0.159 nan 8.210 nan 0.000 0.427 217 Q N 1.541 121.357 119.800 0.028 0.000 2.050 217 Q HA -0.253 4.093 4.340 0.011 0.000 0.202 217 Q C 2.349 178.351 176.000 0.003 0.000 0.980 217 Q CA 2.154 57.983 55.803 0.043 0.000 0.840 217 Q CB -0.098 28.642 28.738 0.004 0.000 0.898 217 Q HN 0.527 nan 8.270 nan 0.000 0.424 218 A N 0.964 123.752 122.820 -0.053 0.000 1.877 218 A HA -0.177 4.150 4.320 0.011 0.000 0.216 218 A C 2.047 179.526 177.584 -0.175 0.000 1.186 218 A CA 1.440 53.428 52.037 -0.081 0.000 0.620 218 A CB -0.740 18.215 19.000 -0.074 0.000 0.822 218 A HN 0.492 nan 8.150 nan 0.000 0.443 219 I N -1.761 118.617 120.570 -0.320 0.000 2.118 219 I HA -0.299 3.877 4.170 0.011 0.000 0.241 219 I C 2.328 177.926 176.117 -0.865 0.000 1.070 219 I CA 1.702 62.589 61.300 -0.689 0.000 1.327 219 I CB -0.426 37.010 38.000 -0.940 0.000 1.034 219 I HN 0.325 nan 8.210 nan 0.000 0.405 220 F N 1.042 120.668 119.950 -0.541 0.000 2.134 220 F HA -0.209 4.324 4.527 0.011 0.000 0.299 220 F C 2.531 178.276 175.800 -0.091 0.000 1.097 220 F CA 1.561 59.392 58.000 -0.281 0.000 1.264 220 F CB -0.623 38.292 39.000 -0.142 0.000 1.001 220 F HN 0.068 nan 8.300 nan 0.000 0.479 221 E N -0.172 120.074 120.200 0.078 0.000 2.070 221 E HA -0.296 4.060 4.350 0.011 0.000 0.197 221 E C 2.143 178.778 176.600 0.058 0.000 1.004 221 E CA 1.686 58.123 56.400 0.061 0.000 0.805 221 E CB -0.264 29.450 29.700 0.024 0.000 0.744 221 E HN 0.494 nan 8.360 nan 0.000 0.451 222 E N -0.214 119.983 120.200 -0.004 0.000 2.047 222 E HA -0.181 4.175 4.350 0.011 0.000 0.191 222 E C 1.707 178.417 176.600 0.183 0.000 0.987 222 E CA 1.000 57.425 56.400 0.043 0.000 0.799 222 E CB -0.008 29.680 29.700 -0.019 0.000 0.752 222 E HN 0.294 nan 8.360 nan 0.000 0.449 223 W N 1.041 122.338 121.300 -0.006 0.000 2.374 223 W HA -0.083 4.583 4.660 0.010 0.000 0.288 223 W C 1.990 178.521 176.519 0.020 0.000 1.218 223 W CA 0.819 58.158 57.345 -0.011 0.000 1.245 223 W CB -1.137 28.308 29.460 -0.024 0.000 1.126 223 W HN 0.191 nan 8.180 nan 0.000 0.545 224 N N 0.230 119.106 118.700 0.292 0.000 2.550 224 N HA -0.113 4.633 4.740 0.011 0.000 0.186 224 N C 1.335 176.925 175.510 0.134 0.000 1.110 224 N CA 0.802 53.971 53.050 0.199 0.000 0.912 224 N CB -0.112 38.484 38.487 0.181 0.000 0.968 224 N HN -0.026 nan 8.380 nan 0.000 0.448 225 E N -0.878 119.395 120.200 0.121 0.000 2.435 225 E HA 0.105 4.461 4.350 0.011 0.000 0.195 225 E C 1.038 177.677 176.600 0.065 0.000 1.029 225 E CA 0.115 56.566 56.400 0.085 0.000 0.865 225 E CB -0.024 29.720 29.700 0.073 0.000 0.833 225 E HN 0.329 nan 8.360 nan 0.000 0.510 226 G N 1.272 110.109 108.800 0.062 0.000 2.782 226 G HA2 0.074 4.040 3.960 0.011 0.000 0.201 226 G HA3 0.074 4.040 3.960 0.011 0.000 0.201 226 G C 0.805 175.686 174.900 -0.033 0.000 1.374 226 G CA 0.018 45.123 45.100 0.008 0.000 1.039 226 G HN 0.105 nan 8.290 nan 0.000 0.576 227 E N -0.467 119.650 120.200 -0.137 0.000 2.268 227 E HA -0.040 4.317 4.350 0.011 0.000 0.195 227 E C 2.081 178.535 176.600 -0.242 0.000 0.995 227 E CA 0.513 56.783 56.400 -0.218 0.000 0.836 227 E CB -0.155 29.285 29.700 -0.434 0.000 0.763 227 E HN 0.334 nan 8.360 nan 0.000 0.491 228 L N 1.581 122.672 121.223 -0.221 0.000 2.478 228 L HA -0.027 4.319 4.340 0.011 0.000 0.223 228 L C 0.842 177.748 176.870 0.060 0.000 1.140 228 L CA 0.020 54.816 54.840 -0.073 0.000 0.842 228 L CB -0.410 41.634 42.059 -0.026 0.000 0.953 228 L HN 0.085 nan 8.230 nan 0.000 0.452 229 D N 1.605 122.052 120.400 0.078 0.000 3.988 229 D HA -0.114 4.532 4.640 0.011 0.000 0.201 229 D C -0.094 176.299 176.300 0.155 0.000 1.147 229 D CA 0.730 54.804 54.000 0.122 0.000 0.749 229 D CB 0.296 41.161 40.800 0.109 0.000 1.190 229 D HN 0.290 nan 8.370 nan 0.000 0.621 230 S N 3.006 118.808 115.700 0.169 0.000 2.565 230 S HA 0.193 4.669 4.470 0.011 0.000 0.269 230 S C 0.304 175.029 174.600 0.209 0.000 1.153 230 S CA -0.923 57.395 58.200 0.198 0.000 0.835 230 S CB 0.839 64.144 63.200 0.176 0.000 1.122 230 S HN 0.342 nan 8.310 nan 0.000 0.462 231 Y N 1.724 122.084 120.300 0.100 0.000 2.200 231 Y HA 0.175 4.731 4.550 0.010 0.000 0.290 231 Y C 1.794 177.720 175.900 0.044 0.000 1.137 231 Y CA 1.478 59.620 58.100 0.071 0.000 1.163 231 Y CB -0.425 38.079 38.460 0.073 0.000 0.988 231 Y HN 0.733 nan 8.280 nan 0.000 0.518 232 L N -0.462 120.761 121.223 -0.001 0.000 2.079 232 L HA -0.268 4.079 4.340 0.011 0.000 0.210 232 L C 2.352 179.124 176.870 -0.163 0.000 1.081 232 L CA 1.477 56.244 54.840 -0.122 0.000 0.752 232 L CB -0.461 41.592 42.059 -0.010 0.000 0.896 232 L HN 0.277 nan 8.230 nan 0.000 0.433 233 I N -0.683 119.857 120.570 -0.050 0.000 2.315 233 I HA -0.276 3.901 4.170 0.011 0.000 0.248 233 I C 2.529 178.581 176.117 -0.108 0.000 1.117 233 I CA 1.049 62.326 61.300 -0.039 0.000 1.404 233 I CB -0.178 37.938 38.000 0.193 0.000 1.071 233 I HN 0.318 nan 8.210 nan 0.000 0.419 234 E N 1.289 121.430 120.200 -0.098 0.000 2.051 234 E HA -0.236 4.121 4.350 0.011 0.000 0.192 234 E C 2.276 178.732 176.600 -0.239 0.000 0.991 234 E CA 1.361 57.689 56.400 -0.120 0.000 0.799 234 E CB 0.180 29.844 29.700 -0.060 0.000 0.748 234 E HN 0.272 nan 8.360 nan 0.000 0.449 235 I N 1.246 121.569 120.570 -0.412 0.000 2.208 235 I HA -0.242 3.935 4.170 0.011 0.000 0.245 235 I C 2.394 178.334 176.117 -0.296 0.000 1.097 235 I CA 1.431 62.500 61.300 -0.385 0.000 1.363 235 I CB -1.760 35.971 38.000 -0.449 0.000 1.051 235 I HN 0.183 nan 8.210 nan 0.000 0.413 236 T N 2.022 116.368 114.554 -0.347 0.000 2.652 236 T HA -0.197 4.159 4.350 0.011 0.000 0.267 236 T C 1.747 176.223 174.700 -0.372 0.000 1.039 236 T CA 2.120 63.953 62.100 -0.444 0.000 1.153 236 T CB -0.264 68.164 68.868 -0.733 0.000 0.863 236 T HN 0.407 nan 8.240 nan 0.000 0.428 237 K N 1.560 121.788 120.400 -0.286 0.000 2.283 237 K HA 0.006 4.333 4.320 0.011 0.000 0.202 237 K C 1.954 178.496 176.600 -0.098 0.000 1.048 237 K CA 1.095 57.299 56.287 -0.138 0.000 0.948 237 K CB -0.151 32.329 32.500 -0.034 0.000 0.742 237 K HN 0.138 nan 8.250 nan 0.000 0.458 238 E N 0.871 121.001 120.200 -0.116 0.000 2.072 238 E HA -0.057 4.300 4.350 0.011 0.000 0.190 238 E C 2.138 178.694 176.600 -0.074 0.000 0.982 238 E CA 1.060 57.413 56.400 -0.079 0.000 0.803 238 E CB -0.301 29.348 29.700 -0.084 0.000 0.755 238 E HN 0.184 nan 8.360 nan 0.000 0.453 239 V N 1.480 121.323 119.914 -0.119 0.000 2.407 239 V HA -0.215 3.912 4.120 0.011 0.000 0.248 239 V C 2.396 178.449 176.094 -0.068 0.000 1.055 239 V CA 1.223 63.459 62.300 -0.106 0.000 1.049 239 V CB -0.419 31.303 31.823 -0.169 0.000 0.662 239 V HN 0.197 nan 8.190 nan 0.000 0.455 240 L N -0.702 120.465 121.223 -0.093 0.000 2.465 240 L HA -0.093 4.253 4.340 0.011 0.000 0.224 240 L C 2.294 179.206 176.870 0.070 0.000 1.145 240 L CA 1.133 55.932 54.840 -0.067 0.000 0.834 240 L CB -0.443 41.548 42.059 -0.114 0.000 0.944 240 L HN 0.289 nan 8.230 nan 0.000 0.451 241 K N -0.545 119.903 120.400 0.080 0.000 2.243 241 K HA 0.037 4.363 4.320 0.011 0.000 0.201 241 K C 0.386 177.075 176.600 0.149 0.000 1.051 241 K CA 0.249 56.616 56.287 0.133 0.000 0.970 241 K CB 0.222 32.754 32.500 0.054 0.000 0.755 241 K HN 0.075 nan 8.250 nan 0.000 0.465 242 R N 2.120 122.690 120.500 0.116 0.000 2.357 242 R HA 0.167 4.514 4.340 0.011 0.000 0.296 242 R C -0.042 176.261 176.300 0.005 0.000 1.052 242 R CA -0.174 55.950 56.100 0.040 0.000 0.988 242 R CB 0.645 30.955 30.300 0.016 0.000 1.025 242 R HN 0.031 nan 8.270 nan 0.000 0.469 243 K N 1.373 121.724 120.400 -0.082 0.000 2.237 243 K HA -0.024 4.303 4.320 0.011 0.000 0.270 243 K C -0.194 176.363 176.600 -0.072 0.000 1.015 243 K CA -0.386 55.813 56.287 -0.147 0.000 0.949 243 K CB 0.634 33.044 32.500 -0.151 0.000 0.976 243 K HN 0.405 nan 8.250 nan 0.000 0.472 244 D N 2.039 122.398 120.400 -0.069 0.000 2.487 244 D HA -0.097 4.549 4.640 0.011 0.000 0.243 244 D C 0.490 176.768 176.300 -0.036 0.000 1.154 244 D CA 0.219 54.199 54.000 -0.033 0.000 0.876 244 D CB 0.721 41.506 40.800 -0.024 0.000 1.161 244 D HN 0.510 nan 8.370 nan 0.000 0.478 245 D N 2.308 122.693 120.400 -0.024 0.000 2.340 245 D HA -0.078 4.569 4.640 0.011 0.000 0.220 245 D C 0.003 176.292 176.300 -0.019 0.000 1.039 245 D CA 0.431 54.417 54.000 -0.023 0.000 0.866 245 D CB -0.014 40.775 40.800 -0.018 0.000 0.913 245 D HN 0.584 nan 8.370 nan 0.000 0.523 246 E N -0.020 120.170 120.200 -0.017 0.000 3.428 246 E HA 0.500 4.856 4.350 0.011 0.000 0.191 246 E C 0.214 176.806 176.600 -0.013 0.000 0.980 246 E CA -0.448 55.944 56.400 -0.014 0.000 1.305 246 E CB 1.179 30.873 29.700 -0.010 0.000 1.105 246 E HN 0.289 nan 8.360 nan 0.000 0.455 247 G N 0.830 109.618 108.800 -0.019 0.000 2.345 247 G HA2 0.073 4.039 3.960 0.011 0.000 0.285 247 G HA3 0.073 4.039 3.960 0.011 0.000 0.285 247 G C -1.449 173.434 174.900 -0.030 0.000 1.297 247 G CA -0.927 44.162 45.100 -0.019 0.000 0.875 247 G HN 0.020 nan 8.290 nan 0.000 0.506 248 E N -0.593 119.592 120.200 -0.026 0.000 2.280 248 E HA 0.645 5.001 4.350 0.011 0.000 0.261 248 E C 0.846 177.421 176.600 -0.043 0.000 1.088 248 E CA 0.917 57.292 56.400 -0.041 0.000 0.915 248 E CB 1.110 30.794 29.700 -0.027 0.000 1.141 248 E HN 1.998 nan 8.360 nan 0.000 0.433 249 G N -0.401 108.347 108.800 -0.087 0.000 2.593 249 G HA2 -0.259 3.708 3.960 0.011 0.000 0.237 249 G HA3 -0.259 3.708 3.960 0.011 0.000 0.237 249 G C -1.194 173.600 174.900 -0.176 0.000 1.312 249 G CA -0.474 44.575 45.100 -0.084 0.000 0.896 249 G HN 0.345 nan 8.290 nan 0.000 0.574 250 Y N -0.503 119.796 120.300 -0.002 0.000 2.342 250 Y HA 0.537 5.093 4.550 0.010 0.000 0.334 250 Y C 1.580 177.473 175.900 -0.011 0.000 1.067 250 Y CA -0.063 58.033 58.100 -0.007 0.000 1.128 250 Y CB 1.503 39.961 38.460 -0.002 0.000 1.200 250 Y HN 0.575 nan 8.280 nan 0.000 0.464 251 I N 2.489 123.123 120.570 0.106 0.000 2.335 251 I HA -0.201 3.975 4.170 0.011 0.000 0.251 251 I C 1.978 178.124 176.117 0.049 0.000 1.129 251 I CA 1.345 62.676 61.300 0.051 0.000 1.402 251 I CB -0.386 37.625 38.000 0.017 0.000 1.069 251 I HN 0.611 nan 8.210 nan 0.000 0.424 252 V N 0.604 120.554 119.914 0.062 0.000 2.490 252 V HA -0.249 3.877 4.120 0.011 0.000 0.250 252 V C 1.715 177.828 176.094 0.031 0.000 1.061 252 V CA 2.439 64.742 62.300 0.005 0.000 1.064 252 V CB -0.680 31.109 31.823 -0.058 0.000 0.670 252 V HN 0.453 nan 8.190 nan 0.000 0.461 253 D N -0.741 119.706 120.400 0.079 0.000 2.349 253 D HA 0.010 4.656 4.640 0.011 0.000 0.215 253 D C 1.723 178.058 176.300 0.059 0.000 1.016 253 D CA 0.347 54.394 54.000 0.080 0.000 0.870 253 D CB 0.100 40.964 40.800 0.106 0.000 0.917 253 D HN 0.426 nan 8.370 nan 0.000 0.524 254 K N 0.300 120.729 120.400 0.048 0.000 2.353 254 K HA 0.206 4.533 4.320 0.011 0.000 0.195 254 K C 0.883 177.493 176.600 0.017 0.000 1.031 254 K CA -0.216 56.089 56.287 0.030 0.000 1.079 254 K CB 1.207 33.721 32.500 0.024 0.000 0.857 254 K HN 0.178 nan 8.250 nan 0.000 0.535 255 I N 2.457 123.035 120.570 0.013 0.000 2.471 255 I HA -0.026 4.150 4.170 0.011 0.000 0.286 255 I C 0.241 176.361 176.117 0.006 0.000 1.079 255 I CA -0.724 60.577 61.300 0.001 0.000 1.398 255 I CB 0.487 38.479 38.000 -0.014 0.000 1.403 255 I HN -0.115 nan 8.210 nan 0.000 0.530 256 L N 7.585 128.810 121.223 0.003 0.000 2.416 256 L HA 0.061 4.408 4.340 0.011 0.000 0.272 256 L C 0.529 177.404 176.870 0.008 0.000 1.161 256 L CA 0.031 54.875 54.840 0.007 0.000 0.845 256 L CB 0.353 42.414 42.059 0.004 0.000 1.119 256 L HN 0.576 nan 8.230 nan 0.000 0.464 257 D N 4.187 124.598 120.400 0.018 0.000 2.994 257 D HA 0.044 4.690 4.640 0.011 0.000 0.240 257 D C -0.624 175.693 176.300 0.028 0.000 1.195 257 D CA -0.081 53.933 54.000 0.024 0.000 0.957 257 D CB -0.374 40.448 40.800 0.036 0.000 1.105 257 D HN 0.421 nan 8.370 nan 0.000 0.477 258 K N 0.640 121.051 120.400 0.019 0.000 2.507 258 K HA 0.549 4.876 4.320 0.011 0.000 0.253 258 K C -0.507 176.102 176.600 0.015 0.000 0.969 258 K CA -0.775 55.527 56.287 0.025 0.000 0.908 258 K CB 2.156 34.664 32.500 0.014 0.000 1.127 258 K HN 0.202 nan 8.250 nan 0.000 0.437 259 A N 2.239 125.074 122.820 0.024 0.000 2.401 259 A HA 0.488 4.814 4.320 0.011 0.000 0.259 259 A C 0.533 178.122 177.584 0.008 0.000 1.103 259 A CA -0.183 51.851 52.037 -0.004 0.000 0.789 259 A CB 0.369 19.355 19.000 -0.022 0.000 1.035 259 A HN 0.775 nan 8.150 nan 0.000 0.491 260 G N 0.905 109.691 108.800 -0.023 0.000 2.467 260 G HA2 0.400 4.367 3.960 0.011 0.000 0.257 260 G HA3 0.400 4.367 3.960 0.011 0.000 0.257 260 G C -0.169 174.738 174.900 0.011 0.000 1.227 260 G CA -0.337 44.756 45.100 -0.011 0.000 0.835 260 G HN 0.734 nan 8.290 nan 0.000 0.556 261 N N 0.700 119.419 118.700 0.031 0.000 2.623 261 N HA 0.167 4.914 4.740 0.011 0.000 0.256 261 N C 0.875 176.392 175.510 0.012 0.000 1.045 261 N CA -0.600 52.485 53.050 0.059 0.000 0.863 261 N CB 1.384 39.930 38.487 0.098 0.000 1.182 261 N HN 0.443 nan 8.380 nan 0.000 0.523 262 K N 1.266 121.662 120.400 -0.006 0.000 2.365 262 K HA 0.097 4.424 4.320 0.011 0.000 0.199 262 K C 0.745 177.299 176.600 -0.077 0.000 1.045 262 K CA 0.906 57.170 56.287 -0.038 0.000 0.962 262 K CB 0.371 32.845 32.500 -0.043 0.000 0.759 262 K HN 0.742 nan 8.250 nan 0.000 0.469 263 G N 0.595 109.331 108.800 -0.108 0.000 2.624 263 G HA2 -0.214 3.753 3.960 0.011 0.000 0.190 263 G HA3 -0.214 3.753 3.960 0.011 0.000 0.190 263 G C 0.943 175.617 174.900 -0.377 0.000 1.008 263 G CA 0.351 45.359 45.100 -0.154 0.000 0.731 263 G HN 0.318 nan 8.290 nan 0.000 0.478 264 T N -1.396 112.786 114.554 -0.620 0.000 3.044 264 T HA 0.437 4.793 4.350 0.011 0.000 0.260 264 T C 2.183 176.252 174.700 -1.053 0.000 1.019 264 T CA 1.312 62.558 62.100 -1.424 0.000 0.921 264 T CB 0.673 68.565 68.868 -1.627 0.000 1.053 264 T HN 1.000 nan 8.240 nan 0.000 0.533 265 G N 2.959 111.404 108.800 -0.592 0.000 2.448 265 G HA2 -0.178 3.788 3.960 0.011 0.000 0.219 265 G HA3 -0.178 3.788 3.960 0.011 0.000 0.219 265 G C 1.523 176.048 174.900 -0.626 0.000 1.127 265 G CA 0.861 45.484 45.100 -0.795 0.000 0.766 265 G HN 0.745 nan 8.290 nan 0.000 0.552 266 K N -0.885 119.306 120.400 -0.349 0.000 2.362 266 K HA -0.057 4.269 4.320 0.011 0.000 0.200 266 K C 1.958 178.561 176.600 0.006 0.000 1.046 266 K CA 0.685 56.887 56.287 -0.142 0.000 0.952 266 K CB -0.203 32.317 32.500 0.033 0.000 0.753 266 K HN 0.289 nan 8.250 nan 0.000 0.466 267 W N 2.676 123.878 121.300 -0.164 0.000 2.355 267 W HA -0.069 4.611 4.660 0.035 0.000 0.309 267 W C 2.178 178.675 176.519 -0.036 0.000 1.206 267 W CA 1.297 58.592 57.345 -0.083 0.000 1.284 267 W CB -1.351 28.066 29.460 -0.072 0.000 1.145 267 W HN 0.134 nan 8.180 nan 0.000 0.502 268 T N 0.127 114.743 114.554 0.105 0.000 2.684 268 T HA -0.191 4.165 4.350 0.011 0.000 0.267 268 T C 2.004 176.708 174.700 0.008 0.000 1.036 268 T CA 2.257 64.352 62.100 -0.008 0.000 1.148 268 T CB -0.653 68.145 68.868 -0.117 0.000 0.863 268 T HN 0.001 nan 8.240 nan 0.000 0.436 269 S N 1.154 116.831 115.700 -0.039 0.000 2.368 269 S HA -0.106 4.370 4.470 0.011 0.000 0.225 269 S C 2.104 176.731 174.600 0.045 0.000 1.030 269 S CA 0.982 59.158 58.200 -0.041 0.000 0.999 269 S CB -0.287 62.825 63.200 -0.146 0.000 0.844 269 S HN 0.593 nan 8.310 nan 0.000 0.459 270 E N 0.861 121.119 120.200 0.097 0.000 2.077 270 E HA -0.119 4.238 4.350 0.011 0.000 0.193 270 E C 2.230 178.939 176.600 0.182 0.000 0.989 270 E CA 1.147 57.636 56.400 0.148 0.000 0.800 270 E CB -0.222 29.589 29.700 0.186 0.000 0.746 270 E HN 0.379 nan 8.360 nan 0.000 0.452 271 S N 0.254 116.089 115.700 0.225 0.000 2.382 271 S HA -0.151 4.326 4.470 0.011 0.000 0.228 271 S C 2.076 176.806 174.600 0.216 0.000 1.027 271 S CA 1.033 59.409 58.200 0.292 0.000 0.991 271 S CB -0.142 63.279 63.200 0.367 0.000 0.823 271 S HN 0.347 nan 8.310 nan 0.000 0.469 272 A N 1.655 124.564 122.820 0.149 0.000 1.873 272 A HA -0.075 4.252 4.320 0.011 0.000 0.218 272 A C 2.173 179.818 177.584 0.101 0.000 1.193 272 A CA 1.758 53.859 52.037 0.107 0.000 0.629 272 A CB -0.994 18.043 19.000 0.062 0.000 0.826 272 A HN 0.578 nan 8.150 nan 0.000 0.447 273 L N -0.887 120.398 121.223 0.102 0.000 2.131 273 L HA -0.203 4.143 4.340 0.011 0.000 0.210 273 L C 2.346 179.275 176.870 0.098 0.000 1.092 273 L CA 1.820 56.719 54.840 0.098 0.000 0.759 273 L CB -0.567 41.555 42.059 0.104 0.000 0.903 273 L HN 0.548 nan 8.230 nan 0.000 0.435 274 D N 0.020 120.492 120.400 0.120 0.000 2.149 274 D HA -0.142 4.504 4.640 0.011 0.000 0.201 274 D C 2.130 178.482 176.300 0.087 0.000 0.972 274 D CA 0.920 54.990 54.000 0.117 0.000 0.835 274 D CB 0.159 41.059 40.800 0.167 0.000 0.966 274 D HN 0.221 nan 8.370 nan 0.000 0.476 275 L N -1.061 120.214 121.223 0.086 0.000 2.529 275 L HA 0.305 4.651 4.340 0.011 0.000 0.223 275 L C 1.297 178.180 176.870 0.022 0.000 1.113 275 L CA 0.356 55.215 54.840 0.032 0.000 0.861 275 L CB 0.219 42.299 42.059 0.036 0.000 1.012 275 L HN 0.278 nan 8.230 nan 0.000 0.461 276 G N 1.078 109.906 108.800 0.047 0.000 2.212 276 G HA2 -0.214 3.752 3.960 0.011 0.000 0.255 276 G HA3 -0.214 3.752 3.960 0.011 0.000 0.255 276 G C -0.193 174.740 174.900 0.056 0.000 1.062 276 G CA -0.011 45.117 45.100 0.047 0.000 0.815 276 G HN 0.091 nan 8.290 nan 0.000 0.497 277 V N 1.819 121.772 119.914 0.066 0.000 2.398 277 V HA 0.556 4.682 4.120 0.011 0.000 0.286 277 V C -1.474 174.668 176.094 0.081 0.000 1.026 277 V CA -1.628 60.716 62.300 0.074 0.000 0.868 277 V CB 1.933 33.798 31.823 0.070 0.000 0.982 277 V HN 0.285 nan 8.190 nan 0.000 0.443 278 P HA 0.239 nan 4.420 nan 0.000 0.276 278 P C -0.613 176.711 177.300 0.040 0.000 1.264 278 P CA -0.091 63.077 63.100 0.113 0.000 0.769 278 P CB 1.197 33.022 31.700 0.208 0.000 0.840 279 L N 7.181 128.405 121.223 0.003 0.000 2.913 279 L HA 0.324 4.671 4.340 0.011 0.000 0.283 279 L C -1.688 175.141 176.870 -0.069 0.000 1.336 279 L CA -1.517 53.282 54.840 -0.068 0.000 0.815 279 L CB 1.154 43.185 42.059 -0.047 0.000 1.188 279 L HN 0.139 nan 8.230 nan 0.000 0.551 280 P HA -0.171 nan 4.420 nan 0.000 0.219 280 P C 1.603 178.890 177.300 -0.022 0.000 1.150 280 P CA 1.083 64.183 63.100 -0.000 0.000 0.814 280 P CB 0.669 32.403 31.700 0.056 0.000 0.787 281 L N -0.613 120.566 121.223 -0.072 0.000 1.988 281 L HA -0.094 4.252 4.340 0.011 0.000 0.207 281 L C 2.748 179.593 176.870 -0.042 0.000 1.071 281 L CA 1.406 56.225 54.840 -0.035 0.000 0.744 281 L CB -0.671 41.355 42.059 -0.054 0.000 0.893 281 L HN -0.229 nan 8.230 nan 0.000 0.433 282 I N -0.678 119.841 120.570 -0.086 0.000 2.208 282 I HA -0.335 3.841 4.170 0.011 0.000 0.245 282 I C 2.325 178.355 176.117 -0.145 0.000 1.097 282 I CA 1.852 63.090 61.300 -0.103 0.000 1.363 282 I CB -0.433 37.483 38.000 -0.140 0.000 1.051 282 I HN 0.333 nan 8.210 nan 0.000 0.413 283 T N -0.046 114.406 114.554 -0.170 0.000 2.746 283 T HA -0.157 4.200 4.350 0.011 0.000 0.267 283 T C 1.782 176.288 174.700 -0.324 0.000 1.039 283 T CA 1.081 62.999 62.100 -0.304 0.000 1.142 283 T CB -0.206 68.530 68.868 -0.219 0.000 0.866 283 T HN 0.313 nan 8.240 nan 0.000 0.444 284 E N 1.503 121.659 120.200 -0.072 0.000 2.160 284 E HA -0.115 4.241 4.350 0.011 0.000 0.195 284 E C 2.651 179.260 176.600 0.016 0.000 0.991 284 E CA 1.432 57.868 56.400 0.061 0.000 0.810 284 E CB -0.320 29.442 29.700 0.104 0.000 0.742 284 E HN 0.672 nan 8.360 nan 0.000 0.466 285 S N 0.173 115.856 115.700 -0.029 0.000 2.406 285 S HA -0.069 4.408 4.470 0.011 0.000 0.228 285 S C 2.254 176.826 174.600 -0.047 0.000 1.020 285 S CA 0.882 59.080 58.200 -0.004 0.000 0.965 285 S CB -0.434 62.786 63.200 0.033 0.000 0.798 285 S HN 0.028 nan 8.310 nan 0.000 0.488 286 V N 1.026 120.838 119.914 -0.171 0.000 2.307 286 V HA -0.075 4.051 4.120 0.011 0.000 0.245 286 V C 2.299 178.052 176.094 -0.567 0.000 1.045 286 V CA 1.699 63.784 62.300 -0.359 0.000 1.024 286 V CB -1.055 30.413 31.823 -0.593 0.000 0.651 286 V HN 0.416 nan 8.190 nan 0.000 0.449 287 F N 0.952 120.691 119.950 -0.352 0.000 2.216 287 F HA -0.054 4.477 4.527 0.007 0.000 0.300 287 F C 2.412 178.165 175.800 -0.077 0.000 1.085 287 F CA 0.728 58.589 58.000 -0.231 0.000 1.326 287 F CB -1.359 37.605 39.000 -0.059 0.000 1.027 287 F HN 0.105 nan 8.300 nan 0.000 0.497 288 A N 0.207 123.094 122.820 0.112 0.000 1.933 288 A HA -0.190 4.137 4.320 0.011 0.000 0.218 288 A C 2.422 180.053 177.584 0.078 0.000 1.175 288 A CA 1.443 53.532 52.037 0.086 0.000 0.628 288 A CB -0.583 18.449 19.000 0.053 0.000 0.814 288 A HN 0.291 nan 8.150 nan 0.000 0.444 289 R N -1.674 118.842 120.500 0.027 0.000 2.075 289 R HA -0.119 4.227 4.340 0.011 0.000 0.232 289 R C 2.027 178.478 176.300 0.253 0.000 1.126 289 R CA 1.550 57.694 56.100 0.073 0.000 0.963 289 R CB -0.506 29.801 30.300 0.011 0.000 0.858 289 R HN 0.620 nan 8.270 nan 0.000 0.435 290 Y N 0.823 121.228 120.300 0.175 0.000 2.097 290 Y HA -0.197 4.356 4.550 0.005 0.000 0.282 290 Y C 2.248 178.308 175.900 0.265 0.000 1.152 290 Y CA 0.414 58.651 58.100 0.228 0.000 1.136 290 Y CB -0.874 37.762 38.460 0.294 0.000 0.975 290 Y HN 0.045 nan 8.280 nan 0.000 0.498 291 I N 0.046 120.826 120.570 0.349 0.000 2.454 291 I HA -0.285 3.892 4.170 0.011 0.000 0.254 291 I C 2.437 178.692 176.117 0.231 0.000 1.156 291 I CA 1.491 62.929 61.300 0.230 0.000 1.433 291 I CB -0.257 37.797 38.000 0.091 0.000 1.082 291 I HN 0.292 nan 8.210 nan 0.000 0.432 292 S N -0.422 115.391 115.700 0.189 0.000 2.399 292 S HA -0.222 4.254 4.470 0.011 0.000 0.231 292 S C 2.093 176.777 174.600 0.141 0.000 1.022 292 S CA 1.567 59.848 58.200 0.135 0.000 0.983 292 S CB -1.222 62.033 63.200 0.092 0.000 0.803 292 S HN 0.651 nan 8.310 nan 0.000 0.480 293 T N -2.072 112.588 114.554 0.177 0.000 2.962 293 T HA -0.015 4.341 4.350 0.011 0.000 0.270 293 T C 0.924 175.641 174.700 0.028 0.000 1.088 293 T CA 0.463 62.613 62.100 0.084 0.000 1.127 293 T CB -0.910 67.986 68.868 0.047 0.000 0.883 293 T HN 0.466 nan 8.240 nan 0.000 0.493 294 Y N 1.857 122.182 120.300 0.042 0.000 2.885 294 Y HA 0.372 4.927 4.550 0.008 0.000 0.380 294 Y C 1.871 177.784 175.900 0.021 0.000 1.064 294 Y CA -0.697 57.419 58.100 0.026 0.000 1.676 294 Y CB -0.372 38.105 38.460 0.029 0.000 1.633 294 Y HN 0.166 nan 8.280 nan 0.000 0.473 295 K N 0.728 121.189 120.400 0.101 0.000 2.044 295 K HA -0.210 4.116 4.320 0.011 0.000 0.210 295 K C 1.371 178.006 176.600 0.059 0.000 1.049 295 K CA 2.221 58.550 56.287 0.070 0.000 0.927 295 K CB -0.109 32.413 32.500 0.037 0.000 0.713 295 K HN 0.246 nan 8.250 nan 0.000 0.443 296 D N 0.466 120.891 120.400 0.041 0.000 2.104 296 D HA -0.152 4.495 4.640 0.011 0.000 0.194 296 D C 1.808 178.140 176.300 0.052 0.000 0.994 296 D CA 1.276 55.296 54.000 0.033 0.000 0.830 296 D CB -0.136 40.671 40.800 0.012 0.000 0.959 296 D HN 0.441 nan 8.370 nan 0.000 0.452 297 E N 0.377 120.631 120.200 0.090 0.000 2.051 297 E HA -0.138 4.218 4.350 0.011 0.000 0.192 297 E C 2.276 178.918 176.600 0.070 0.000 0.991 297 E CA 0.676 57.135 56.400 0.098 0.000 0.799 297 E CB 0.041 29.842 29.700 0.168 0.000 0.748 297 E HN 0.224 nan 8.360 nan 0.000 0.449 298 R N 0.378 120.926 120.500 0.079 0.000 2.091 298 R HA -0.139 4.208 4.340 0.011 0.000 0.238 298 R C 2.477 178.799 176.300 0.036 0.000 1.136 298 R CA 1.249 57.381 56.100 0.053 0.000 0.959 298 R CB -0.511 29.825 30.300 0.060 0.000 0.856 298 R HN 0.078 nan 8.270 nan 0.000 0.437 299 V N 1.685 121.621 119.914 0.036 0.000 2.287 299 V HA -0.304 3.822 4.120 0.011 0.000 0.248 299 V C 2.242 178.349 176.094 0.021 0.000 1.053 299 V CA 1.859 64.174 62.300 0.025 0.000 1.027 299 V CB -0.447 31.389 31.823 0.023 0.000 0.646 299 V HN 0.340 nan 8.190 nan 0.000 0.447 300 K N 0.157 120.571 120.400 0.024 0.000 2.009 300 K HA -0.167 4.160 4.320 0.011 0.000 0.210 300 K C 2.355 178.965 176.600 0.016 0.000 1.049 300 K CA 1.569 57.868 56.287 0.020 0.000 0.929 300 K CB -0.533 31.981 32.500 0.023 0.000 0.714 300 K HN 0.467 nan 8.250 nan 0.000 0.440 301 A N 1.690 124.521 122.820 0.019 0.000 1.917 301 A HA -0.218 4.109 4.320 0.011 0.000 0.219 301 A C 2.194 179.783 177.584 0.009 0.000 1.182 301 A CA 2.352 54.396 52.037 0.012 0.000 0.633 301 A CB -0.809 18.197 19.000 0.011 0.000 0.819 301 A HN 0.452 nan 8.150 nan 0.000 0.448 302 S N -0.345 115.361 115.700 0.011 0.000 2.469 302 S HA -0.117 4.359 4.470 0.011 0.000 0.238 302 S C 1.491 176.095 174.600 0.005 0.000 0.998 302 S CA 1.465 59.669 58.200 0.007 0.000 0.957 302 S CB -0.286 62.919 63.200 0.008 0.000 0.764 302 S HN 0.657 nan 8.310 nan 0.000 0.514 303 K N 0.115 120.519 120.400 0.006 0.000 2.367 303 K HA 0.304 4.631 4.320 0.011 0.000 0.194 303 K C 1.022 177.625 176.600 0.004 0.000 1.027 303 K CA 0.312 56.602 56.287 0.005 0.000 1.075 303 K CB 0.505 33.009 32.500 0.006 0.000 0.845 303 K HN 0.287 nan 8.250 nan 0.000 0.529 304 V N 0.657 120.573 119.914 0.004 0.000 3.090 304 V HA 0.122 4.249 4.120 0.011 0.000 0.237 304 V C 0.623 176.718 176.094 0.001 0.000 1.209 304 V CA 0.102 62.404 62.300 0.003 0.000 1.209 304 V CB 0.336 32.161 31.823 0.004 0.000 0.971 304 V HN 0.112 nan 8.190 nan 0.000 0.477 305 L N 0.831 122.054 121.223 0.001 0.000 2.326 305 L HA 0.417 4.763 4.340 0.011 0.000 0.278 305 L C 0.257 177.127 176.870 -0.001 0.000 1.092 305 L CA 0.285 55.125 54.840 -0.001 0.000 0.810 305 L CB 1.398 43.456 42.059 -0.002 0.000 1.153 305 L HN 0.146 nan 8.230 nan 0.000 0.439 306 S N 0.692 116.391 115.700 -0.001 0.000 2.693 306 S HA 0.844 5.320 4.470 0.011 0.000 0.276 306 S C 0.199 174.798 174.600 -0.001 0.000 1.192 306 S CA -0.293 57.906 58.200 -0.001 0.000 0.994 306 S CB 1.859 65.059 63.200 -0.001 0.000 1.012 306 S HN 0.846 nan 8.310 nan 0.000 0.550 307 G N 0.668 109.468 108.800 -0.001 0.000 2.550 307 G HA2 0.591 4.558 3.960 0.011 0.000 0.293 307 G HA3 0.591 4.558 3.960 0.011 0.000 0.293 307 G C -3.273 171.627 174.900 -0.000 0.000 1.402 307 G CA -0.891 44.208 45.100 -0.001 0.000 0.784 307 G HN 0.543 nan 8.290 nan 0.000 0.482 308 P HA 0.563 nan 4.420 nan 0.000 0.272 308 P C -0.377 176.925 177.300 0.003 0.000 1.230 308 P CA -0.183 62.919 63.100 0.003 0.000 0.788 308 P CB 1.367 33.070 31.700 0.006 0.000 0.949 309 A N 1.995 124.818 122.820 0.004 0.000 3.317 309 A HA 0.388 4.714 4.320 0.011 0.000 0.307 309 A C -0.206 177.384 177.584 0.010 0.000 1.003 309 A CA -0.547 51.493 52.037 0.005 0.000 0.882 309 A CB -0.440 18.561 19.000 0.002 0.000 1.136 309 A HN 0.427 nan 8.150 nan 0.000 0.488 310 L N 0.211 121.444 121.223 0.017 0.000 2.439 310 L HA 0.376 4.723 4.340 0.011 0.000 0.261 310 L C -0.360 176.533 176.870 0.037 0.000 1.153 310 L CA -0.568 54.287 54.840 0.026 0.000 0.808 310 L CB 0.755 42.837 42.059 0.038 0.000 1.126 310 L HN 0.354 nan 8.230 nan 0.000 0.460 311 D N 1.352 121.774 120.400 0.037 0.000 2.381 311 D HA 0.206 4.853 4.640 0.011 0.000 0.235 311 D C -0.521 175.824 176.300 0.076 0.000 1.068 311 D CA -0.375 53.657 54.000 0.053 0.000 0.832 311 D CB 1.423 42.236 40.800 0.022 0.000 1.101 311 D HN 0.146 nan 8.370 nan 0.000 0.515 312 F N 2.478 122.416 119.950 -0.020 0.000 2.607 312 F HA 0.030 4.564 4.527 0.011 0.000 0.374 312 F C 0.948 176.738 175.800 -0.017 0.000 1.104 312 F CA 0.197 58.185 58.000 -0.019 0.000 1.296 312 F CB 0.581 39.567 39.000 -0.022 0.000 1.085 312 F HN 0.179 nan 8.300 nan 0.000 0.584 313 S N 3.286 118.477 115.700 -0.847 0.000 2.941 313 S HA 0.497 4.974 4.470 0.011 0.000 0.248 313 S C 0.046 174.187 174.600 -0.765 0.000 0.962 313 S CA -0.219 57.600 58.200 -0.633 0.000 1.092 313 S CB -0.246 62.780 63.200 -0.290 0.000 1.113 313 S HN 0.927 nan 8.310 nan 0.000 0.512 314 G N 0.327 108.244 108.800 -1.473 0.000 2.795 314 G HA2 0.484 4.450 3.960 0.011 0.000 0.267 314 G HA3 0.484 4.450 3.960 0.011 0.000 0.267 314 G C -1.287 173.497 174.900 -0.193 0.000 1.362 314 G CA -0.574 44.127 45.100 -0.665 0.000 1.048 314 G HN 0.288 nan 8.290 nan 0.000 0.547 315 D N -0.200 120.238 120.400 0.064 0.000 2.343 315 D HA 0.131 4.777 4.640 0.011 0.000 0.255 315 D C 1.054 177.510 176.300 0.261 0.000 1.187 315 D CA -0.071 54.006 54.000 0.128 0.000 0.875 315 D CB 1.148 41.990 40.800 0.070 0.000 1.136 315 D HN 0.297 nan 8.370 nan 0.000 0.469 316 K N 2.903 123.441 120.400 0.231 0.000 2.025 316 K HA -0.181 4.145 4.320 0.011 0.000 0.207 316 K C 1.924 178.562 176.600 0.063 0.000 1.049 316 K CA 1.224 57.607 56.287 0.160 0.000 0.933 316 K CB 0.100 32.666 32.500 0.109 0.000 0.714 316 K HN 0.320 nan 8.250 nan 0.000 0.438 317 K N 1.557 121.989 120.400 0.053 0.000 2.147 317 K HA -0.134 4.193 4.320 0.011 0.000 0.205 317 K C 1.577 178.201 176.600 0.040 0.000 1.049 317 K CA 1.610 57.918 56.287 0.035 0.000 0.936 317 K CB -0.144 32.370 32.500 0.024 0.000 0.722 317 K HN 0.158 nan 8.250 nan 0.000 0.446 318 E N 0.506 120.735 120.200 0.049 0.000 2.047 318 E HA -0.113 4.244 4.350 0.011 0.000 0.191 318 E C 1.972 178.593 176.600 0.035 0.000 0.987 318 E CA 1.432 57.855 56.400 0.038 0.000 0.799 318 E CB -0.051 29.677 29.700 0.047 0.000 0.752 318 E HN 0.151 nan 8.360 nan 0.000 0.449 319 V N 1.471 121.420 119.914 0.058 0.000 2.427 319 V HA -0.243 3.883 4.120 0.011 0.000 0.248 319 V C 2.229 178.326 176.094 0.006 0.000 1.051 319 V CA 1.352 63.664 62.300 0.021 0.000 1.048 319 V CB -0.370 31.436 31.823 -0.028 0.000 0.666 319 V HN 0.256 nan 8.190 nan 0.000 0.456 320 I N 0.236 120.821 120.570 0.024 0.000 2.163 320 I HA -0.267 3.910 4.170 0.011 0.000 0.243 320 I C 2.636 178.868 176.117 0.193 0.000 1.085 320 I CA 1.928 63.293 61.300 0.109 0.000 1.347 320 I CB -0.308 37.730 38.000 0.063 0.000 1.044 320 I HN 0.354 nan 8.210 nan 0.000 0.408 321 E N 1.527 121.781 120.200 0.089 0.000 2.072 321 E HA -0.211 4.146 4.350 0.011 0.000 0.191 321 E C 2.036 178.558 176.600 -0.130 0.000 0.985 321 E CA 1.585 57.982 56.400 -0.005 0.000 0.801 321 E CB -0.082 29.601 29.700 -0.029 0.000 0.750 321 E HN 0.275 nan 8.360 nan 0.000 0.452 322 K N -0.083 120.263 120.400 -0.090 0.000 2.103 322 K HA -0.110 4.216 4.320 0.011 0.000 0.207 322 K C 2.238 178.770 176.600 -0.114 0.000 1.048 322 K CA 1.585 57.799 56.287 -0.122 0.000 0.930 322 K CB -0.263 32.200 32.500 -0.061 0.000 0.716 322 K HN 0.240 nan 8.250 nan 0.000 0.444 323 I N 0.582 121.133 120.570 -0.032 0.000 2.315 323 I HA -0.261 3.915 4.170 0.011 0.000 0.248 323 I C 2.678 178.688 176.117 -0.178 0.000 1.117 323 I CA 0.947 62.273 61.300 0.043 0.000 1.404 323 I CB -0.211 37.892 38.000 0.171 0.000 1.071 323 I HN 0.155 nan 8.210 nan 0.000 0.419 324 R N 1.523 121.746 120.500 -0.462 0.000 2.080 324 R HA -0.212 4.135 4.340 0.011 0.000 0.236 324 R C 2.284 178.242 176.300 -0.570 0.000 1.137 324 R CA 1.749 57.208 56.100 -1.068 0.000 0.943 324 R CB -0.094 29.451 30.300 -1.258 0.000 0.846 324 R HN 0.280 nan 8.270 nan 0.000 0.431 325 K N -0.207 119.917 120.400 -0.460 0.000 2.063 325 K HA -0.135 4.191 4.320 0.011 0.000 0.208 325 K C 2.102 178.652 176.600 -0.083 0.000 1.048 325 K CA 1.540 57.582 56.287 -0.408 0.000 0.928 325 K CB -0.198 31.840 32.500 -0.770 0.000 0.713 325 K HN 0.240 nan 8.250 nan 0.000 0.442 326 A N 1.364 124.071 122.820 -0.187 0.000 1.933 326 A HA -0.158 4.168 4.320 0.011 0.000 0.218 326 A C 2.072 179.417 177.584 -0.399 0.000 1.175 326 A CA 1.160 53.037 52.037 -0.266 0.000 0.628 326 A CB -0.463 18.401 19.000 -0.227 0.000 0.814 326 A HN 0.243 nan 8.150 nan 0.000 0.444 327 L N -1.828 119.233 121.223 -0.270 0.000 2.027 327 L HA -0.114 4.233 4.340 0.011 0.000 0.206 327 L C 2.241 179.080 176.870 -0.051 0.000 1.074 327 L CA 2.190 56.931 54.840 -0.165 0.000 0.745 327 L CB -1.042 40.991 42.059 -0.045 0.000 0.898 327 L HN 0.481 nan 8.230 nan 0.000 0.433 328 Y N -0.934 119.287 120.300 -0.131 0.000 2.200 328 Y HA -0.249 4.308 4.550 0.011 0.000 0.290 328 Y C 2.398 178.300 175.900 0.003 0.000 1.137 328 Y CA 1.605 59.661 58.100 -0.074 0.000 1.163 328 Y CB -0.642 37.828 38.460 0.017 0.000 0.988 328 Y HN 0.307 nan 8.280 nan 0.000 0.518 329 F N 0.037 119.957 119.950 -0.049 0.000 2.069 329 F HA -0.247 4.287 4.527 0.011 0.000 0.298 329 F C 2.456 178.148 175.800 -0.180 0.000 1.113 329 F CA 2.253 60.171 58.000 -0.136 0.000 1.214 329 F CB -0.676 38.263 39.000 -0.102 0.000 0.978 329 F HN -0.076 nan 8.300 nan 0.000 0.474 330 S N -0.031 115.694 115.700 0.040 0.000 2.383 330 S HA -0.191 4.286 4.470 0.011 0.000 0.227 330 S C 1.972 176.538 174.600 -0.057 0.000 1.026 330 S CA 1.231 59.409 58.200 -0.037 0.000 0.981 330 S CB -0.363 62.695 63.200 -0.237 0.000 0.818 330 S HN 0.378 nan 8.310 nan 0.000 0.472 331 K N 1.228 121.586 120.400 -0.070 0.000 2.057 331 K HA -0.028 4.298 4.320 0.011 0.000 0.207 331 K C 1.933 178.563 176.600 0.049 0.000 1.049 331 K CA 1.211 57.501 56.287 0.004 0.000 0.931 331 K CB -0.274 32.149 32.500 -0.129 0.000 0.714 331 K HN 0.279 nan 8.250 nan 0.000 0.440 332 I N 0.894 121.367 120.570 -0.161 0.000 2.208 332 I HA -0.321 3.856 4.170 0.011 0.000 0.245 332 I C 2.300 178.366 176.117 -0.086 0.000 1.097 332 I CA 0.967 62.204 61.300 -0.105 0.000 1.363 332 I CB -0.159 37.701 38.000 -0.233 0.000 1.051 332 I HN 0.289 nan 8.210 nan 0.000 0.413 333 M N -0.474 119.033 119.600 -0.155 0.000 2.132 333 M HA -0.178 4.308 4.480 0.011 0.000 0.263 333 M C 2.589 178.816 176.300 -0.123 0.000 1.065 333 M CA 1.538 56.770 55.300 -0.112 0.000 1.122 333 M CB -1.470 31.093 32.600 -0.062 0.000 1.365 333 M HN 0.196 nan 8.290 nan 0.000 0.411 334 S N -0.337 115.347 115.700 -0.027 0.000 2.368 334 S HA -0.162 4.315 4.470 0.011 0.000 0.225 334 S C 1.937 176.549 174.600 0.019 0.000 1.030 334 S CA 1.259 59.441 58.200 -0.030 0.000 0.999 334 S CB -0.248 62.970 63.200 0.031 0.000 0.844 334 S HN 0.411 nan 8.310 nan 0.000 0.459 335 Y N 1.547 121.886 120.300 0.065 0.000 2.314 335 Y HA 0.152 4.710 4.550 0.014 0.000 0.293 335 Y C 2.637 178.631 175.900 0.157 0.000 1.129 335 Y CA 0.586 58.813 58.100 0.213 0.000 1.201 335 Y CB -0.829 37.805 38.460 0.291 0.000 0.999 335 Y HN 0.362 nan 8.280 nan 0.000 0.541 336 A N -0.035 122.843 122.820 0.097 0.000 1.877 336 A HA -0.263 4.063 4.320 0.011 0.000 0.216 336 A C 2.089 179.685 177.584 0.020 0.000 1.186 336 A CA 1.899 53.927 52.037 -0.014 0.000 0.620 336 A CB -0.678 18.270 19.000 -0.086 0.000 0.822 336 A HN 0.514 nan 8.150 nan 0.000 0.443 337 Q N -0.766 118.976 119.800 -0.097 0.000 2.079 337 Q HA -0.069 4.277 4.340 0.011 0.000 0.200 337 Q C 2.221 178.204 176.000 -0.029 0.000 0.974 337 Q CA 1.176 56.890 55.803 -0.149 0.000 0.840 337 Q CB -0.438 28.078 28.738 -0.368 0.000 0.898 337 Q HN 0.681 nan 8.270 nan 0.000 0.430 338 G N 0.081 108.881 108.800 0.000 0.000 2.421 338 G HA2 -0.234 3.732 3.960 0.011 0.000 0.216 338 G HA3 -0.234 3.732 3.960 0.011 0.000 0.216 338 G C 1.002 175.904 174.900 0.004 0.000 1.171 338 G CA 0.515 45.605 45.100 -0.017 0.000 0.775 338 G HN 0.228 nan 8.290 nan 0.000 0.543 339 F N 1.653 121.645 119.950 0.070 0.000 2.325 339 F HA 0.163 4.699 4.527 0.015 0.000 0.299 339 F C 2.940 178.744 175.800 0.007 0.000 1.090 339 F CA 0.716 58.767 58.000 0.084 0.000 1.392 339 F CB -0.062 39.030 39.000 0.153 0.000 1.053 339 F HN 0.236 nan 8.300 nan 0.000 0.521 340 A N -0.522 122.385 122.820 0.145 0.000 1.930 340 A HA -0.246 4.081 4.320 0.011 0.000 0.217 340 A C 2.153 179.769 177.584 0.054 0.000 1.175 340 A CA 1.673 53.752 52.037 0.070 0.000 0.627 340 A CB -0.812 18.226 19.000 0.064 0.000 0.815 340 A HN 0.450 nan 8.150 nan 0.000 0.443 341 Q N -0.271 119.566 119.800 0.063 0.000 2.050 341 Q HA -0.124 4.222 4.340 0.011 0.000 0.202 341 Q C 1.951 178.016 176.000 0.107 0.000 0.980 341 Q CA 1.550 57.405 55.803 0.087 0.000 0.840 341 Q CB -0.278 28.523 28.738 0.106 0.000 0.898 341 Q HN 0.656 nan 8.270 nan 0.000 0.424 342 L N 0.245 121.534 121.223 0.111 0.000 2.079 342 L HA -0.226 4.121 4.340 0.011 0.000 0.210 342 L C 2.820 179.788 176.870 0.164 0.000 1.081 342 L CA 1.518 56.447 54.840 0.148 0.000 0.752 342 L CB -0.433 41.695 42.059 0.115 0.000 0.896 342 L HN 0.271 nan 8.230 nan 0.000 0.433 343 R N 0.385 120.934 120.500 0.082 0.000 2.066 343 R HA -0.210 4.136 4.340 0.011 0.000 0.232 343 R C 2.374 178.685 176.300 0.020 0.000 1.131 343 R CA 1.517 57.648 56.100 0.051 0.000 0.955 343 R CB -0.009 30.231 30.300 -0.100 0.000 0.851 343 R HN 0.015 nan 8.270 nan 0.000 0.432 344 K N 0.514 120.904 120.400 -0.018 0.000 2.057 344 K HA -0.038 4.289 4.320 0.011 0.000 0.207 344 K C 1.724 178.207 176.600 -0.194 0.000 1.049 344 K CA 1.786 58.028 56.287 -0.076 0.000 0.931 344 K CB -0.401 32.074 32.500 -0.042 0.000 0.714 344 K HN 0.259 nan 8.250 nan 0.000 0.440 345 A N -0.306 122.391 122.820 -0.205 0.000 1.933 345 A HA -0.132 4.195 4.320 0.011 0.000 0.218 345 A C 2.329 179.637 177.584 -0.461 0.000 1.175 345 A CA 2.101 53.873 52.037 -0.442 0.000 0.628 345 A CB -1.048 17.562 19.000 -0.650 0.000 0.814 345 A HN 0.417 nan 8.150 nan 0.000 0.444 346 S N -0.519 115.088 115.700 -0.155 0.000 2.382 346 S HA -0.191 4.285 4.470 0.011 0.000 0.228 346 S C 1.871 176.377 174.600 -0.157 0.000 1.027 346 S CA 1.737 59.913 58.200 -0.038 0.000 0.991 346 S CB -0.314 62.970 63.200 0.139 0.000 0.823 346 S HN 0.681 nan 8.310 nan 0.000 0.469 347 E N 0.073 120.174 120.200 -0.165 0.000 2.107 347 E HA -0.129 4.227 4.350 0.011 0.000 0.191 347 E C 2.090 178.510 176.600 -0.300 0.000 0.982 347 E CA 1.167 57.466 56.400 -0.169 0.000 0.809 347 E CB -0.106 29.523 29.700 -0.118 0.000 0.756 347 E HN 0.501 nan 8.360 nan 0.000 0.459 348 E N 0.191 120.090 120.200 -0.502 0.000 2.047 348 E HA -0.132 4.224 4.350 0.011 0.000 0.191 348 E C 0.938 177.059 176.600 -0.797 0.000 0.987 348 E CA 1.108 57.074 56.400 -0.723 0.000 0.799 348 E CB 0.010 29.056 29.700 -1.090 0.000 0.752 348 E HN 0.168 nan 8.360 nan 0.000 0.449 349 F N 0.333 119.884 119.950 -0.664 0.000 2.695 349 F HA 0.251 4.779 4.527 0.002 0.000 0.303 349 F C 0.261 175.644 175.800 -0.694 0.000 1.091 349 F CA 0.164 57.640 58.000 -0.873 0.000 1.300 349 F CB 0.024 37.961 39.000 -1.770 0.000 1.071 349 F HN -0.100 nan 8.300 nan 0.000 0.578 350 D N -0.777 119.437 120.400 -0.308 0.000 2.705 350 D HA -0.231 4.415 4.640 0.011 0.000 0.240 350 D C 0.508 176.844 176.300 0.060 0.000 1.137 350 D CA 0.347 54.289 54.000 -0.097 0.000 0.677 350 D CB -1.167 39.611 40.800 -0.037 0.000 1.049 350 D HN 0.285 nan 8.370 nan 0.000 0.427 351 W N 0.616 121.903 121.300 -0.022 0.000 2.762 351 W HA 0.224 4.886 4.660 0.003 0.000 0.265 351 W C 1.178 177.629 176.519 -0.113 0.000 1.263 351 W CA 0.719 58.020 57.345 -0.074 0.000 1.411 351 W CB -0.350 29.038 29.460 -0.121 0.000 1.065 351 W HN 0.304 nan 8.180 nan 0.000 0.609 352 D N 0.599 121.065 120.400 0.110 0.000 2.705 352 D HA -0.187 4.459 4.640 0.011 0.000 0.240 352 D C -0.120 176.079 176.300 -0.168 0.000 1.137 352 D CA 0.415 54.408 54.000 -0.012 0.000 0.677 352 D CB -1.265 39.541 40.800 0.011 0.000 1.049 352 D HN 0.017 nan 8.370 nan 0.000 0.427 353 L N 0.612 121.673 121.223 -0.269 0.000 2.540 353 L HA 0.159 4.505 4.340 0.011 0.000 0.276 353 L C -1.307 175.010 176.870 -0.921 0.000 1.212 353 L CA -0.895 53.629 54.840 -0.527 0.000 0.893 353 L CB 0.188 41.969 42.059 -0.463 0.000 1.138 353 L HN 0.110 nan 8.230 nan 0.000 0.491 354 P HA 0.092 nan 4.420 nan 0.000 0.251 354 P C -0.209 176.788 177.300 -0.505 0.000 1.718 354 P CA -0.293 62.505 63.100 -0.504 0.000 1.119 354 P CB 0.209 31.741 31.700 -0.281 0.000 1.762 355 Y N 2.066 122.142 120.300 -0.373 0.000 2.145 355 Y HA -0.116 4.439 4.550 0.009 0.000 0.286 355 Y C 2.807 178.486 175.900 -0.368 0.000 1.145 355 Y CA 2.039 59.821 58.100 -0.530 0.000 1.148 355 Y CB -1.698 35.934 38.460 -1.380 0.000 0.981 355 Y HN 0.262 nan 8.280 nan 0.000 0.507 356 G N -0.677 108.030 108.800 -0.155 0.000 2.446 356 G HA2 -0.257 3.710 3.960 0.011 0.000 0.217 356 G HA3 -0.257 3.710 3.960 0.011 0.000 0.217 356 G C 1.706 176.592 174.900 -0.023 0.000 1.168 356 G CA 1.773 46.914 45.100 0.068 0.000 0.771 356 G HN 0.378 nan 8.290 nan 0.000 0.551 357 T N 1.173 115.673 114.554 -0.089 0.000 2.867 357 T HA -0.004 4.353 4.350 0.011 0.000 0.268 357 T C 2.371 176.954 174.700 -0.196 0.000 1.057 357 T CA 0.756 62.788 62.100 -0.113 0.000 1.136 357 T CB -0.116 68.681 68.868 -0.119 0.000 0.874 357 T HN 0.254 nan 8.240 nan 0.000 0.466 358 I N 1.373 121.776 120.570 -0.278 0.000 2.208 358 I HA -0.226 3.951 4.170 0.011 0.000 0.245 358 I C 2.841 178.541 176.117 -0.696 0.000 1.097 358 I CA 1.254 62.230 61.300 -0.541 0.000 1.363 358 I CB -0.380 37.287 38.000 -0.554 0.000 1.051 358 I HN 0.204 nan 8.210 nan 0.000 0.413 359 A N -0.318 122.340 122.820 -0.269 0.000 1.969 359 A HA -0.253 4.073 4.320 0.011 0.000 0.218 359 A C 2.279 179.856 177.584 -0.012 0.000 1.169 359 A CA 1.546 53.548 52.037 -0.059 0.000 0.635 359 A CB -0.572 18.442 19.000 0.024 0.000 0.810 359 A HN 0.512 nan 8.150 nan 0.000 0.445 360 Q N 0.124 119.891 119.800 -0.056 0.000 2.079 360 Q HA -0.124 4.222 4.340 0.011 0.000 0.200 360 Q C 1.864 177.870 176.000 0.010 0.000 0.974 360 Q CA 1.837 57.633 55.803 -0.011 0.000 0.840 360 Q CB -0.332 28.392 28.738 -0.023 0.000 0.898 360 Q HN 0.853 nan 8.270 nan 0.000 0.430 361 I N -3.127 117.408 120.570 -0.059 0.000 3.564 361 I HA 0.002 4.178 4.170 0.011 0.000 0.294 361 I C 0.473 176.698 176.117 0.179 0.000 1.289 361 I CA 0.050 61.353 61.300 0.005 0.000 1.325 361 I CB -0.164 37.805 38.000 -0.052 0.000 1.039 361 I HN 0.166 nan 8.210 nan 0.000 0.474 362 W N 1.993 123.351 121.300 0.097 0.000 3.353 362 W HA 0.282 4.947 4.660 0.008 0.000 0.304 362 W C 1.975 178.575 176.519 0.135 0.000 1.273 362 W CA -0.458 56.970 57.345 0.139 0.000 1.773 362 W CB -0.627 28.980 29.460 0.244 0.000 1.095 362 W HN 0.188 nan 8.180 nan 0.000 0.676 363 R N 0.297 120.967 120.500 0.283 0.000 2.280 363 R HA 0.233 4.579 4.340 0.011 0.000 0.207 363 R C 0.760 177.144 176.300 0.140 0.000 1.043 363 R CA 0.813 57.030 56.100 0.195 0.000 1.006 363 R CB 0.128 30.506 30.300 0.129 0.000 0.885 363 R HN -0.075 nan 8.270 nan 0.000 0.467 364 A N -1.641 121.254 122.820 0.125 0.000 2.602 364 A HA 0.549 4.876 4.320 0.011 0.000 0.290 364 A C 0.192 177.804 177.584 0.046 0.000 1.114 364 A CA -0.197 51.874 52.037 0.057 0.000 0.683 364 A CB 1.110 20.129 19.000 0.032 0.000 1.281 364 A HN 0.133 nan 8.150 nan 0.000 0.416 365 G N -1.300 107.491 108.800 -0.015 0.000 2.198 365 G HA2 0.041 4.008 3.960 0.011 0.000 0.260 365 G HA3 0.041 4.008 3.960 0.011 0.000 0.260 365 G C 0.639 175.530 174.900 -0.015 0.000 1.025 365 G CA 0.918 46.002 45.100 -0.026 0.000 0.769 365 G HN 2.655 nan 8.290 nan 0.000 0.507 366 C N -2.796 116.510 119.300 0.010 0.000 3.285 366 C HA 0.729 5.195 4.460 0.011 0.000 0.325 366 C C 1.370 176.432 174.990 0.121 0.000 1.304 366 C CA -0.501 58.558 59.018 0.069 0.000 1.319 366 C CB 0.927 28.710 27.740 0.072 0.000 1.640 366 C HN 0.674 nan 8.230 nan 0.000 0.477 367 I N 1.818 122.504 120.570 0.193 0.000 2.546 367 I HA 0.001 4.177 4.170 0.011 0.000 0.255 367 I C 1.927 178.190 176.117 0.243 0.000 1.163 367 I CA 1.519 62.972 61.300 0.255 0.000 1.457 367 I CB 0.028 38.152 38.000 0.208 0.000 1.092 367 I HN 0.774 nan 8.210 nan 0.000 0.434 368 I N 0.116 120.780 120.570 0.156 0.000 3.646 368 I HA 0.034 4.210 4.170 0.011 0.000 0.301 368 I C 0.974 177.261 176.117 0.282 0.000 1.276 368 I CA -0.430 60.969 61.300 0.165 0.000 1.254 368 I CB -0.768 37.241 38.000 0.015 0.000 1.020 368 I HN 0.131 nan 8.210 nan 0.000 0.473 369 R N 2.403 123.063 120.500 0.266 0.000 2.538 369 R HA 0.514 4.861 4.340 0.011 0.000 0.282 369 R C -0.536 175.937 176.300 0.289 0.000 1.009 369 R CA 0.443 56.705 56.100 0.270 0.000 1.063 369 R CB 0.102 30.504 30.300 0.171 0.000 0.945 369 R HN 0.336 nan 8.270 nan 0.000 0.414 370 A N 2.485 125.489 122.820 0.307 0.000 2.594 370 A HA 0.215 4.542 4.320 0.011 0.000 0.296 370 A C -0.007 177.760 177.584 0.304 0.000 1.061 370 A CA -0.819 51.404 52.037 0.310 0.000 0.689 370 A CB 1.727 20.945 19.000 0.363 0.000 1.280 370 A HN 0.738 nan 8.150 nan 0.000 0.406 371 E N 0.425 120.776 120.200 0.252 0.000 2.209 371 E HA -0.167 4.189 4.350 0.011 0.000 0.196 371 E C 1.213 177.956 176.600 0.238 0.000 0.993 371 E CA 2.435 58.957 56.400 0.204 0.000 0.819 371 E CB -0.346 29.443 29.700 0.148 0.000 0.745 371 E HN 0.786 nan 8.360 nan 0.000 0.477 372 F N -0.820 119.180 119.950 0.082 0.000 2.661 372 F HA 0.063 4.595 4.527 0.010 0.000 0.298 372 F C 1.183 176.998 175.800 0.026 0.000 1.137 372 F CA 0.182 58.220 58.000 0.063 0.000 1.454 372 F CB -0.426 38.695 39.000 0.202 0.000 1.103 372 F HN -0.076 nan 8.300 nan 0.000 0.577 373 L N 0.982 122.078 121.223 -0.212 0.000 2.089 373 L HA -0.247 4.099 4.340 0.011 0.000 0.213 373 L C 2.660 179.416 176.870 -0.191 0.000 1.079 373 L CA 1.778 56.463 54.840 -0.258 0.000 0.758 373 L CB -1.865 40.236 42.059 0.072 0.000 0.891 373 L HN 0.346 nan 8.230 nan 0.000 0.433 374 Q N -0.285 119.447 119.800 -0.112 0.000 2.170 374 Q HA -0.159 4.187 4.340 0.011 0.000 0.203 374 Q C 1.920 177.812 176.000 -0.180 0.000 0.976 374 Q CA 1.454 57.195 55.803 -0.104 0.000 0.858 374 Q CB -0.228 28.469 28.738 -0.068 0.000 0.907 374 Q HN 0.526 nan 8.270 nan 0.000 0.433 375 N N -0.335 118.191 118.700 -0.290 0.000 2.244 375 N HA -0.100 4.647 4.740 0.011 0.000 0.183 375 N C 1.650 177.055 175.510 -0.174 0.000 1.016 375 N CA 1.317 54.106 53.050 -0.435 0.000 0.866 375 N CB -0.036 37.952 38.487 -0.832 0.000 0.980 375 N HN 0.383 nan 8.380 nan 0.000 0.430 376 I N 0.879 121.355 120.570 -0.157 0.000 2.193 376 I HA -0.182 3.995 4.170 0.011 0.000 0.240 376 I C 2.080 178.165 176.117 -0.053 0.000 1.084 376 I CA 0.975 62.177 61.300 -0.164 0.000 1.365 376 I CB -0.602 37.171 38.000 -0.378 0.000 1.064 376 I HN 0.034 nan 8.210 nan 0.000 0.410 377 T N 0.396 114.938 114.554 -0.020 0.000 2.699 377 T HA -0.211 4.146 4.350 0.011 0.000 0.268 377 T C 1.484 176.206 174.700 0.037 0.000 1.036 377 T CA 1.767 63.902 62.100 0.058 0.000 1.147 377 T CB -0.389 68.485 68.868 0.010 0.000 0.862 377 T HN 0.300 nan 8.240 nan 0.000 0.446 378 D N 1.247 121.621 120.400 -0.042 0.000 2.104 378 D HA -0.062 4.585 4.640 0.011 0.000 0.194 378 D C 2.371 178.642 176.300 -0.048 0.000 0.994 378 D CA 1.358 55.326 54.000 -0.054 0.000 0.830 378 D CB -0.580 40.150 40.800 -0.117 0.000 0.959 378 D HN 0.427 nan 8.370 nan 0.000 0.452 379 A N 0.261 123.024 122.820 -0.094 0.000 1.883 379 A HA -0.171 4.155 4.320 0.011 0.000 0.217 379 A C 2.042 179.489 177.584 -0.229 0.000 1.186 379 A CA 1.164 53.092 52.037 -0.182 0.000 0.624 379 A CB -0.984 17.849 19.000 -0.278 0.000 0.822 379 A HN 0.166 nan 8.150 nan 0.000 0.444 380 F N 0.475 120.423 119.950 -0.003 0.000 2.325 380 F HA -0.062 4.472 4.527 0.011 0.000 0.299 380 F C 1.950 177.769 175.800 0.032 0.000 1.090 380 F CA 1.089 59.106 58.000 0.028 0.000 1.392 380 F CB -0.401 38.638 39.000 0.064 0.000 1.053 380 F HN 0.183 nan 8.300 nan 0.000 0.521 381 D N 0.290 120.788 120.400 0.162 0.000 2.123 381 D HA -0.185 4.461 4.640 0.011 0.000 0.196 381 D C 2.185 178.525 176.300 0.068 0.000 0.992 381 D CA 1.162 55.219 54.000 0.094 0.000 0.833 381 D CB -0.281 40.549 40.800 0.051 0.000 0.954 381 D HN 0.208 nan 8.370 nan 0.000 0.455 382 K N -0.370 120.055 120.400 0.041 0.000 2.155 382 K HA -0.101 4.225 4.320 0.011 0.000 0.203 382 K C -0.276 176.348 176.600 0.041 0.000 1.052 382 K CA 0.833 57.136 56.287 0.026 0.000 0.948 382 K CB 0.429 32.929 32.500 0.000 0.000 0.728 382 K HN -0.048 nan 8.250 nan 0.000 0.448 383 D N -0.942 119.496 120.400 0.063 0.000 2.333 383 D HA 0.028 4.674 4.640 0.011 0.000 0.225 383 D C 0.138 176.552 176.300 0.189 0.000 1.345 383 D CA -0.138 53.915 54.000 0.088 0.000 0.971 383 D CB 1.153 41.980 40.800 0.045 0.000 1.451 383 D HN 0.044 nan 8.370 nan 0.000 0.561 384 S N 2.250 118.082 115.700 0.221 0.000 2.447 384 S HA -0.105 4.371 4.470 0.011 0.000 0.233 384 S C 1.087 175.894 174.600 0.344 0.000 1.006 384 S CA 0.552 58.948 58.200 0.327 0.000 0.957 384 S CB 0.139 63.462 63.200 0.205 0.000 0.773 384 S HN 0.338 nan 8.310 nan 0.000 0.507 385 E N 0.986 121.318 120.200 0.221 0.000 2.403 385 E HA 0.310 4.667 4.350 0.011 0.000 0.188 385 E C -0.001 176.682 176.600 0.139 0.000 1.056 385 E CA -0.342 56.161 56.400 0.171 0.000 0.892 385 E CB -0.390 29.377 29.700 0.111 0.000 1.049 385 E HN 0.478 nan 8.360 nan 0.000 0.465 386 L N 1.499 122.820 121.223 0.164 0.000 2.559 386 L HA -0.058 4.289 4.340 0.011 0.000 0.274 386 L C 1.123 178.031 176.870 0.064 0.000 1.205 386 L CA 0.627 55.499 54.840 0.054 0.000 0.907 386 L CB 0.595 42.574 42.059 -0.132 0.000 1.153 386 L HN -0.031 nan 8.230 nan 0.000 0.490 387 E N 2.715 122.938 120.200 0.037 0.000 2.112 387 E HA -0.004 4.352 4.350 0.011 0.000 0.190 387 E C 0.140 176.765 176.600 0.041 0.000 0.979 387 E CA 0.664 57.094 56.400 0.050 0.000 0.814 387 E CB 0.151 29.895 29.700 0.073 0.000 0.762 387 E HN 0.640 nan 8.360 nan 0.000 0.460 388 N N -0.741 117.963 118.700 0.007 0.000 2.446 388 N HA 0.070 4.816 4.740 0.011 0.000 0.272 388 N C 0.006 175.425 175.510 -0.152 0.000 1.127 388 N CA -0.218 52.797 53.050 -0.057 0.000 0.896 388 N CB 1.354 39.791 38.487 -0.083 0.000 1.658 388 N HN -0.075 nan 8.380 nan 0.000 0.483 389 L N 2.150 123.211 121.223 -0.269 0.000 2.191 389 L HA -0.044 4.303 4.340 0.011 0.000 0.212 389 L C 2.005 178.691 176.870 -0.306 0.000 1.103 389 L CA 0.958 55.516 54.840 -0.471 0.000 0.769 389 L CB -0.092 41.459 42.059 -0.846 0.000 0.908 389 L HN 0.542 nan 8.230 nan 0.000 0.438 390 L N -0.497 120.614 121.223 -0.186 0.000 2.362 390 L HA -0.173 4.174 4.340 0.011 0.000 0.219 390 L C 2.049 178.974 176.870 0.092 0.000 1.134 390 L CA 0.773 55.605 54.840 -0.012 0.000 0.807 390 L CB -0.296 41.761 42.059 -0.004 0.000 0.927 390 L HN 0.344 nan 8.230 nan 0.000 0.447 391 L N -0.849 120.414 121.223 0.067 0.000 2.591 391 L HA 0.035 4.382 4.340 0.011 0.000 0.228 391 L C 0.488 177.392 176.870 0.056 0.000 1.133 391 L CA -0.076 54.809 54.840 0.074 0.000 0.880 391 L CB -0.364 41.735 42.059 0.067 0.000 1.033 391 L HN 0.182 nan 8.230 nan 0.000 0.450 392 D N -0.479 119.969 120.400 0.081 0.000 2.256 392 D HA 0.006 4.652 4.640 0.011 0.000 0.250 392 D C 0.865 177.247 176.300 0.137 0.000 1.093 392 D CA -0.372 53.694 54.000 0.109 0.000 0.882 392 D CB 1.162 42.053 40.800 0.150 0.000 1.185 392 D HN -0.086 nan 8.370 nan 0.000 0.437 393 D N 1.938 122.379 120.400 0.068 0.000 2.149 393 D HA -0.259 4.387 4.640 0.011 0.000 0.194 393 D C 1.383 177.676 176.300 -0.011 0.000 1.001 393 D CA 1.183 55.201 54.000 0.030 0.000 0.849 393 D CB -0.359 40.452 40.800 0.017 0.000 0.939 393 D HN 0.591 nan 8.370 nan 0.000 0.449 394 Y N 0.378 120.581 120.300 -0.162 0.000 2.128 394 Y HA -0.276 4.280 4.550 0.010 0.000 0.284 394 Y C 2.054 177.724 175.900 -0.384 0.000 1.154 394 Y CA 1.669 59.560 58.100 -0.347 0.000 1.149 394 Y CB -0.591 37.505 38.460 -0.606 0.000 0.976 394 Y HN -0.104 nan 8.280 nan 0.000 0.505 395 F N -1.318 118.588 119.950 -0.074 0.000 2.293 395 F HA -0.100 4.435 4.527 0.012 0.000 0.297 395 F C 2.357 178.062 175.800 -0.159 0.000 1.089 395 F CA 1.042 58.943 58.000 -0.165 0.000 1.377 395 F CB -1.021 37.944 39.000 -0.059 0.000 1.051 395 F HN -0.138 nan 8.300 nan 0.000 0.511 396 V N 0.401 120.358 119.914 0.072 0.000 2.332 396 V HA -0.338 3.788 4.120 0.011 0.000 0.248 396 V C 2.106 178.184 176.094 -0.027 0.000 1.055 396 V CA 2.385 64.716 62.300 0.051 0.000 1.038 396 V CB -0.596 31.257 31.823 0.050 0.000 0.651 396 V HN 0.304 nan 8.190 nan 0.000 0.450 397 D N -0.330 119.992 120.400 -0.130 0.000 2.097 397 D HA -0.149 4.497 4.640 0.011 0.000 0.197 397 D C 2.025 178.174 176.300 -0.252 0.000 0.984 397 D CA 1.121 55.016 54.000 -0.176 0.000 0.826 397 D CB -0.063 40.602 40.800 -0.225 0.000 0.973 397 D HN 0.238 nan 8.370 nan 0.000 0.460 398 I N 1.151 121.468 120.570 -0.422 0.000 2.163 398 I HA -0.228 3.949 4.170 0.011 0.000 0.243 398 I C 2.542 178.486 176.117 -0.287 0.000 1.085 398 I CA 1.801 62.777 61.300 -0.540 0.000 1.347 398 I CB -1.776 35.868 38.000 -0.593 0.000 1.044 398 I HN 0.299 nan 8.210 nan 0.000 0.408 399 T N -1.147 113.331 114.554 -0.127 0.000 2.867 399 T HA -0.210 4.146 4.350 0.011 0.000 0.268 399 T C 1.892 176.635 174.700 0.072 0.000 1.057 399 T CA 1.285 63.395 62.100 0.017 0.000 1.136 399 T CB -0.298 68.545 68.868 -0.043 0.000 0.874 399 T HN 0.320 nan 8.240 nan 0.000 0.466 400 K N 1.078 121.509 120.400 0.052 0.000 2.057 400 K HA -0.039 4.287 4.320 0.011 0.000 0.206 400 K C 2.558 179.199 176.600 0.068 0.000 1.050 400 K CA 0.918 57.249 56.287 0.073 0.000 0.935 400 K CB -0.041 32.486 32.500 0.044 0.000 0.715 400 K HN 0.312 nan 8.250 nan 0.000 0.439 401 R N -1.297 119.242 120.500 0.065 0.000 2.210 401 R HA -0.005 4.342 4.340 0.011 0.000 0.203 401 R C 1.355 177.842 176.300 0.310 0.000 1.010 401 R CA 0.575 56.765 56.100 0.151 0.000 1.008 401 R CB 0.150 30.536 30.300 0.144 0.000 0.923 401 R HN 0.232 nan 8.270 nan 0.000 0.469 402 Y N 1.223 121.512 120.300 -0.018 0.000 2.449 402 Y HA 0.047 4.603 4.550 0.010 0.000 0.254 402 Y C 2.137 177.905 175.900 -0.219 0.000 1.140 402 Y CA -0.195 57.871 58.100 -0.057 0.000 1.272 402 Y CB -0.037 38.452 38.460 0.048 0.000 1.114 402 Y HN 0.133 nan 8.280 nan 0.000 0.525 403 Q N -0.070 119.674 119.800 -0.093 0.000 2.172 403 Q HA -0.145 4.201 4.340 0.011 0.000 0.200 403 Q C 1.287 177.137 176.000 -0.251 0.000 0.964 403 Q CA 1.705 57.281 55.803 -0.380 0.000 0.855 403 Q CB -0.330 28.264 28.738 -0.240 0.000 0.918 403 Q HN 0.362 nan 8.270 nan 0.000 0.444 404 E N 1.223 121.354 120.200 -0.115 0.000 2.106 404 E HA -0.139 4.218 4.350 0.011 0.000 0.192 404 E C 2.060 178.596 176.600 -0.106 0.000 0.984 404 E CA 1.114 57.466 56.400 -0.081 0.000 0.806 404 E CB -0.132 29.547 29.700 -0.036 0.000 0.750 404 E HN 0.542 nan 8.360 nan 0.000 0.458 405 A N 0.623 123.362 122.820 -0.135 0.000 1.930 405 A HA -0.131 4.195 4.320 0.011 0.000 0.217 405 A C 2.445 179.932 177.584 -0.162 0.000 1.175 405 A CA 1.036 52.988 52.037 -0.142 0.000 0.627 405 A CB -0.552 18.334 19.000 -0.189 0.000 0.815 405 A HN 0.121 nan 8.150 nan 0.000 0.443 406 V N 0.143 119.890 119.914 -0.278 0.000 2.295 406 V HA -0.291 3.835 4.120 0.011 0.000 0.246 406 V C 2.624 178.612 176.094 -0.177 0.000 1.049 406 V CA 2.313 64.413 62.300 -0.334 0.000 1.024 406 V CB -0.858 30.491 31.823 -0.790 0.000 0.648 406 V HN 0.532 nan 8.190 nan 0.000 0.447 407 R N -0.096 120.307 120.500 -0.163 0.000 2.096 407 R HA -0.145 4.201 4.340 0.011 0.000 0.235 407 R C 2.061 178.343 176.300 -0.029 0.000 1.127 407 R CA 1.646 57.704 56.100 -0.070 0.000 0.968 407 R CB -0.408 29.861 30.300 -0.052 0.000 0.861 407 R HN 0.518 nan 8.270 nan 0.000 0.440 408 D N 0.046 120.425 120.400 -0.035 0.000 2.117 408 D HA -0.127 4.519 4.640 0.011 0.000 0.198 408 D C 2.013 178.322 176.300 0.014 0.000 0.982 408 D CA 1.397 55.394 54.000 -0.006 0.000 0.828 408 D CB -0.214 40.581 40.800 -0.009 0.000 0.967 408 D HN 0.186 nan 8.370 nan 0.000 0.464 409 V N -0.935 118.989 119.914 0.015 0.000 2.453 409 V HA -0.146 3.981 4.120 0.011 0.000 0.247 409 V C 2.277 178.410 176.094 0.066 0.000 1.048 409 V CA 1.026 63.356 62.300 0.051 0.000 1.049 409 V CB -0.832 31.052 31.823 0.103 0.000 0.672 409 V HN 0.003 nan 8.190 nan 0.000 0.457 410 V N 0.972 120.930 119.914 0.073 0.000 2.287 410 V HA -0.238 3.888 4.120 0.011 0.000 0.248 410 V C 2.934 179.056 176.094 0.047 0.000 1.053 410 V CA 2.594 64.939 62.300 0.075 0.000 1.027 410 V CB -1.007 30.861 31.823 0.075 0.000 0.646 410 V HN 0.638 nan 8.190 nan 0.000 0.447 411 S N -0.207 115.515 115.700 0.036 0.000 2.359 411 S HA -0.234 4.242 4.470 0.011 0.000 0.223 411 S C 1.886 176.507 174.600 0.035 0.000 1.039 411 S CA 2.109 60.328 58.200 0.032 0.000 1.042 411 S CB -0.476 62.740 63.200 0.027 0.000 0.915 411 S HN 0.445 nan 8.310 nan 0.000 0.439 412 L N 1.616 122.864 121.223 0.040 0.000 1.989 412 L HA -0.098 4.248 4.340 0.011 0.000 0.211 412 L C 2.380 179.267 176.870 0.028 0.000 1.071 412 L CA 2.097 56.967 54.840 0.049 0.000 0.749 412 L CB -1.007 41.087 42.059 0.058 0.000 0.890 412 L HN 0.261 nan 8.230 nan 0.000 0.431 413 A N -1.134 121.692 122.820 0.009 0.000 1.865 413 A HA -0.189 4.138 4.320 0.011 0.000 0.217 413 A C 2.256 179.838 177.584 -0.003 0.000 1.191 413 A CA 2.328 54.356 52.037 -0.015 0.000 0.623 413 A CB -1.261 17.720 19.000 -0.031 0.000 0.826 413 A HN 0.320 nan 8.150 nan 0.000 0.444 414 V N 0.055 119.976 119.914 0.012 0.000 2.343 414 V HA -0.251 3.875 4.120 0.011 0.000 0.247 414 V C 2.685 178.787 176.094 0.014 0.000 1.051 414 V CA 2.023 64.331 62.300 0.014 0.000 1.036 414 V CB -0.761 31.076 31.823 0.024 0.000 0.654 414 V HN 0.551 nan 8.190 nan 0.000 0.451 415 Q N -0.331 119.480 119.800 0.019 0.000 2.224 415 Q HA -0.035 4.312 4.340 0.011 0.000 0.203 415 Q C 2.298 178.309 176.000 0.019 0.000 0.970 415 Q CA 1.624 57.439 55.803 0.020 0.000 0.865 415 Q CB -0.399 28.355 28.738 0.026 0.000 0.922 415 Q HN 0.669 nan 8.270 nan 0.000 0.445 416 A N -0.409 122.422 122.820 0.018 0.000 2.072 416 A HA 0.275 4.601 4.320 0.011 0.000 0.216 416 A C 1.542 179.126 177.584 0.000 0.000 1.156 416 A CA 1.171 53.216 52.037 0.014 0.000 0.701 416 A CB -0.095 18.913 19.000 0.013 0.000 0.816 416 A HN 0.413 nan 8.150 nan 0.000 0.458 417 G N -1.446 107.352 108.800 -0.004 0.000 2.132 417 G HA2 -0.195 3.771 3.960 0.011 0.000 0.234 417 G HA3 -0.195 3.771 3.960 0.011 0.000 0.234 417 G C 0.263 175.151 174.900 -0.021 0.000 0.989 417 G CA 0.338 45.432 45.100 -0.009 0.000 0.676 417 G HN 0.582 nan 8.290 nan 0.000 0.522 418 T N 3.393 117.927 114.554 -0.032 0.000 2.794 418 T HA 0.513 4.869 4.350 0.011 0.000 0.296 418 T C -1.902 172.767 174.700 -0.050 0.000 0.949 418 T CA -0.549 61.520 62.100 -0.053 0.000 1.101 418 T CB 1.846 70.665 68.868 -0.081 0.000 0.905 418 T HN 0.210 nan 8.240 nan 0.000 0.516 419 P HA 0.321 nan 4.420 nan 0.000 0.276 419 P C -0.423 176.842 177.300 -0.057 0.000 1.235 419 P CA -0.393 62.687 63.100 -0.032 0.000 0.772 419 P CB 0.125 31.815 31.700 -0.017 0.000 0.871 420 I N 0.884 121.430 120.570 -0.040 0.000 2.917 420 I HA 0.335 4.511 4.170 0.011 0.000 0.292 420 I C -2.089 174.054 176.117 0.043 0.000 1.510 420 I CA -2.410 58.850 61.300 -0.066 0.000 0.858 420 I CB 1.744 39.657 38.000 -0.144 0.000 1.862 420 I HN 0.019 nan 8.210 nan 0.000 0.615 421 P HA -0.186 nan 4.420 nan 0.000 0.215 421 P C 1.560 178.948 177.300 0.147 0.000 1.153 421 P CA 2.307 65.465 63.100 0.097 0.000 0.853 421 P CB 0.015 31.768 31.700 0.089 0.000 0.788 422 T N -4.471 110.191 114.554 0.180 0.000 2.942 422 T HA -0.028 4.328 4.350 0.011 0.000 0.265 422 T C 1.749 176.654 174.700 0.343 0.000 1.062 422 T CA 0.483 62.721 62.100 0.230 0.000 1.139 422 T CB -1.076 67.923 68.868 0.217 0.000 0.883 422 T HN -0.193 nan 8.240 nan 0.000 0.468 423 F N 3.218 123.222 119.950 0.090 0.000 2.102 423 F HA -0.006 4.526 4.527 0.010 0.000 0.298 423 F C 3.051 178.914 175.800 0.106 0.000 1.105 423 F CA 1.287 59.347 58.000 0.099 0.000 1.239 423 F CB -1.421 37.619 39.000 0.067 0.000 0.991 423 F HN 0.368 nan 8.300 nan 0.000 0.474 424 T N -2.296 112.429 114.554 0.285 0.000 2.788 424 T HA -0.196 4.161 4.350 0.011 0.000 0.268 424 T C 2.224 177.038 174.700 0.190 0.000 1.044 424 T CA 1.425 63.640 62.100 0.192 0.000 1.139 424 T CB -1.037 67.915 68.868 0.140 0.000 0.867 424 T HN 0.322 nan 8.240 nan 0.000 0.454 425 S N 2.444 118.259 115.700 0.191 0.000 2.383 425 S HA 0.098 4.575 4.470 0.011 0.000 0.227 425 S C 2.467 177.199 174.600 0.221 0.000 1.026 425 S CA 0.856 59.164 58.200 0.181 0.000 0.981 425 S CB -0.942 62.344 63.200 0.143 0.000 0.818 425 S HN 0.738 nan 8.310 nan 0.000 0.472 426 A N 1.806 124.763 122.820 0.228 0.000 1.858 426 A HA 0.021 4.347 4.320 0.011 0.000 0.216 426 A C 2.233 180.073 177.584 0.427 0.000 1.190 426 A CA 1.665 53.871 52.037 0.283 0.000 0.617 426 A CB -1.000 18.148 19.000 0.246 0.000 0.827 426 A HN 0.563 nan 8.150 nan 0.000 0.443 427 I N -0.006 120.774 120.570 0.350 0.000 2.315 427 I HA -0.143 4.033 4.170 0.011 0.000 0.248 427 I C 2.446 178.757 176.117 0.323 0.000 1.117 427 I CA 1.765 63.264 61.300 0.332 0.000 1.404 427 I CB -0.277 37.809 38.000 0.143 0.000 1.071 427 I HN 0.233 nan 8.210 nan 0.000 0.419 428 S N -0.385 115.473 115.700 0.263 0.000 2.368 428 S HA -0.247 4.229 4.470 0.011 0.000 0.225 428 S C 1.938 176.695 174.600 0.262 0.000 1.030 428 S CA 1.693 60.027 58.200 0.224 0.000 0.999 428 S CB -0.657 62.656 63.200 0.189 0.000 0.844 428 S HN 0.638 nan 8.310 nan 0.000 0.459 429 Y N 0.992 121.401 120.300 0.182 0.000 2.133 429 Y HA -0.194 4.363 4.550 0.011 0.000 0.287 429 Y C 2.232 178.258 175.900 0.209 0.000 1.134 429 Y CA 1.470 59.667 58.100 0.162 0.000 1.133 429 Y CB -0.862 37.671 38.460 0.121 0.000 0.987 429 Y HN 0.267 nan 8.280 nan 0.000 0.502 430 Y N 1.486 121.890 120.300 0.174 0.000 2.069 430 Y HA -0.318 4.238 4.550 0.010 0.000 0.278 430 Y C 2.134 178.078 175.900 0.074 0.000 1.175 430 Y CA 2.436 60.601 58.100 0.109 0.000 1.134 430 Y CB -0.690 37.968 38.460 0.331 0.000 0.965 430 Y HN 0.211 nan 8.280 nan 0.000 0.498 431 D N -1.083 119.388 120.400 0.117 0.000 2.219 431 D HA -0.109 4.537 4.640 0.011 0.000 0.205 431 D C 2.263 178.530 176.300 -0.055 0.000 0.970 431 D CA 1.338 55.339 54.000 0.001 0.000 0.851 431 D CB -0.074 40.787 40.800 0.102 0.000 0.943 431 D HN 0.348 nan 8.370 nan 0.000 0.488 432 S N -0.231 115.452 115.700 -0.028 0.000 2.362 432 S HA -0.119 4.357 4.470 0.011 0.000 0.221 432 S C 1.808 176.344 174.600 -0.107 0.000 1.032 432 S CA 0.150 58.325 58.200 -0.041 0.000 0.973 432 S CB -0.306 62.907 63.200 0.022 0.000 0.849 432 S HN 0.275 nan 8.310 nan 0.000 0.465 433 Y N 3.452 123.540 120.300 -0.353 0.000 2.207 433 Y HA -0.158 4.399 4.550 0.010 0.000 0.287 433 Y C 2.302 178.025 175.900 -0.295 0.000 1.156 433 Y CA 1.675 59.541 58.100 -0.390 0.000 1.182 433 Y CB -0.145 37.945 38.460 -0.616 0.000 0.979 433 Y HN 0.205 nan 8.280 nan 0.000 0.521 434 R N -0.565 119.744 120.500 -0.317 0.000 2.310 434 R HA 0.176 4.523 4.340 0.011 0.000 0.202 434 R C 0.085 176.241 176.300 -0.241 0.000 0.933 434 R CA 0.467 56.366 56.100 -0.335 0.000 1.054 434 R CB -0.389 29.674 30.300 -0.395 0.000 0.985 434 R HN 0.085 nan 8.270 nan 0.000 0.489 435 S N 2.200 117.782 115.700 -0.197 0.000 2.422 435 S HA 0.013 4.489 4.470 0.011 0.000 0.283 435 S C 0.626 175.141 174.600 -0.140 0.000 1.163 435 S CA -0.442 57.677 58.200 -0.134 0.000 1.054 435 S CB 1.565 64.711 63.200 -0.089 0.000 0.967 435 S HN 0.371 nan 8.310 nan 0.000 0.499 436 E N 3.325 123.452 120.200 -0.121 0.000 2.085 436 E HA -0.180 4.176 4.350 0.011 0.000 0.194 436 E C -0.146 176.405 176.600 -0.080 0.000 0.994 436 E CA 0.937 57.273 56.400 -0.106 0.000 0.801 436 E CB 0.181 29.831 29.700 -0.084 0.000 0.743 436 E HN 0.516 nan 8.360 nan 0.000 0.453 437 N N 0.472 119.133 118.700 -0.065 0.000 2.372 437 N HA 0.311 5.057 4.740 0.011 0.000 0.285 437 N C -0.956 174.529 175.510 -0.042 0.000 1.008 437 N CA -0.249 52.772 53.050 -0.048 0.000 0.880 437 N CB 1.906 40.368 38.487 -0.041 0.000 1.239 437 N HN 0.021 nan 8.380 nan 0.000 0.484 438 L N 1.999 123.202 121.223 -0.033 0.000 2.303 438 L HA 0.539 4.886 4.340 0.011 0.000 0.266 438 L C -1.326 175.535 176.870 -0.016 0.000 1.011 438 L CA -1.711 53.117 54.840 -0.021 0.000 0.818 438 L CB 2.076 44.126 42.059 -0.014 0.000 1.326 438 L HN 0.341 nan 8.230 nan 0.000 0.435 439 P HA 0.035 nan 4.420 nan 0.000 0.258 439 P C 0.600 177.895 177.300 -0.008 0.000 1.403 439 P CA 0.117 63.210 63.100 -0.012 0.000 0.826 439 P CB 0.259 31.954 31.700 -0.008 0.000 1.414 440 A N 1.699 124.518 122.820 -0.001 0.000 2.172 440 A HA -0.173 4.153 4.320 0.011 0.000 0.216 440 A C 2.120 179.702 177.584 -0.003 0.000 1.154 440 A CA 1.175 53.216 52.037 0.007 0.000 0.701 440 A CB -0.991 18.020 19.000 0.017 0.000 0.789 440 A HN 0.348 nan 8.150 nan 0.000 0.465 441 N N 0.543 119.232 118.700 -0.019 0.000 2.120 441 N HA -0.178 4.569 4.740 0.011 0.000 0.188 441 N C 1.533 177.008 175.510 -0.059 0.000 1.024 441 N CA 1.733 54.758 53.050 -0.042 0.000 0.852 441 N CB -0.737 37.718 38.487 -0.054 0.000 1.003 441 N HN 0.376 nan 8.380 nan 0.000 0.424 442 L N 0.921 122.113 121.223 -0.052 0.000 2.093 442 L HA 0.125 4.471 4.340 0.011 0.000 0.208 442 L C 2.337 179.170 176.870 -0.062 0.000 1.085 442 L CA 1.017 55.817 54.840 -0.067 0.000 0.755 442 L CB -0.518 41.508 42.059 -0.056 0.000 0.904 442 L HN 0.110 nan 8.230 nan 0.000 0.435 443 I N -0.922 119.632 120.570 -0.026 0.000 2.179 443 I HA -0.290 3.886 4.170 0.011 0.000 0.242 443 I C 2.467 178.577 176.117 -0.011 0.000 1.088 443 I CA 1.009 62.309 61.300 0.000 0.000 1.357 443 I CB -0.399 37.616 38.000 0.025 0.000 1.051 443 I HN 0.359 nan 8.210 nan 0.000 0.409 444 Q N 0.504 120.301 119.800 -0.005 0.000 2.124 444 Q HA -0.170 4.176 4.340 0.011 0.000 0.202 444 Q C 2.443 178.440 176.000 -0.004 0.000 0.977 444 Q CA 1.786 57.605 55.803 0.027 0.000 0.850 444 Q CB -0.363 28.415 28.738 0.067 0.000 0.901 444 Q HN 0.581 nan 8.270 nan 0.000 0.429 445 A N 1.038 123.809 122.820 -0.082 0.000 1.858 445 A HA -0.250 4.076 4.320 0.011 0.000 0.216 445 A C 2.115 179.523 177.584 -0.293 0.000 1.190 445 A CA 1.632 53.583 52.037 -0.143 0.000 0.617 445 A CB -0.598 18.301 19.000 -0.169 0.000 0.827 445 A HN 0.383 nan 8.150 nan 0.000 0.443 446 Q N -0.656 118.997 119.800 -0.246 0.000 2.045 446 Q HA -0.218 4.128 4.340 0.011 0.000 0.206 446 Q C 2.370 178.071 176.000 -0.499 0.000 0.991 446 Q CA 1.940 57.604 55.803 -0.231 0.000 0.851 446 Q CB -0.240 28.492 28.738 -0.009 0.000 0.911 446 Q HN 0.615 nan 8.270 nan 0.000 0.418 447 R N 0.291 120.497 120.500 -0.490 0.000 2.105 447 R HA -0.171 4.176 4.340 0.011 0.000 0.239 447 R C 1.819 177.839 176.300 -0.467 0.000 1.135 447 R CA 1.543 57.181 56.100 -0.771 0.000 0.967 447 R CB -0.207 30.000 30.300 -0.155 0.000 0.861 447 R HN 0.285 nan 8.270 nan 0.000 0.442 448 D N -0.406 119.924 120.400 -0.116 0.000 2.117 448 D HA -0.166 4.480 4.640 0.011 0.000 0.198 448 D C 1.625 177.965 176.300 0.066 0.000 0.982 448 D CA 0.839 54.949 54.000 0.184 0.000 0.828 448 D CB -0.018 41.132 40.800 0.583 0.000 0.967 448 D HN 0.149 nan 8.370 nan 0.000 0.464 449 Y N 0.292 120.278 120.300 -0.523 0.000 2.070 449 Y HA -0.243 4.313 4.550 0.010 0.000 0.280 449 Y C 1.976 177.811 175.900 -0.107 0.000 1.148 449 Y CA 2.326 59.985 58.100 -0.734 0.000 1.125 449 Y CB -0.687 37.179 38.460 -0.990 0.000 0.975 449 Y HN 0.128 nan 8.280 nan 0.000 0.492 450 F N -1.458 118.635 119.950 0.237 0.000 2.416 450 F HA 0.312 4.845 4.527 0.009 0.000 0.296 450 F C 1.836 177.712 175.800 0.127 0.000 1.099 450 F CA 0.998 59.136 58.000 0.230 0.000 1.427 450 F CB -0.932 38.190 39.000 0.205 0.000 1.079 450 F HN -0.041 nan 8.300 nan 0.000 0.536 451 G N -1.225 107.581 108.800 0.010 0.000 3.651 451 G HA2 0.418 4.384 3.960 0.011 0.000 0.267 451 G HA3 0.418 4.384 3.960 0.011 0.000 0.267 451 G C 0.820 175.458 174.900 -0.436 0.000 1.009 451 G CA -0.025 44.995 45.100 -0.133 0.000 0.866 451 G HN 0.837 nan 8.290 nan 0.000 0.488 452 A N 0.623 123.363 122.820 -0.134 0.000 2.783 452 A HA -0.241 4.086 4.320 0.011 0.000 0.292 452 A C 1.269 178.796 177.584 -0.095 0.000 1.495 452 A CA 1.150 53.179 52.037 -0.015 0.000 0.787 452 A CB -2.387 16.511 19.000 -0.170 0.000 1.017 452 A HN 0.547 nan 8.150 nan 0.000 0.516 453 H N 0.290 119.421 119.070 0.101 0.000 2.559 453 H HA 0.097 4.660 4.556 0.012 0.000 0.273 453 H C 1.466 176.862 175.328 0.113 0.000 1.000 453 H CA 2.244 58.338 56.048 0.077 0.000 1.195 453 H CB -0.364 29.424 29.762 0.043 0.000 1.368 453 H HN 1.654 nan 8.280 nan 0.000 0.592 454 T N -1.226 113.499 114.554 0.285 0.000 0.541 454 T HA -0.205 4.152 4.350 0.011 0.000 0.774 454 T C -0.609 174.246 174.700 0.258 0.000 0.992 454 T CA 0.565 62.781 62.100 0.193 0.000 4.077 454 T CB -1.342 67.556 68.868 0.049 0.000 2.303 454 T HN 0.581 nan 8.240 nan 0.000 0.398 455 Y N -1.258 119.181 120.300 0.232 0.000 2.670 455 Y HA 0.860 5.416 4.550 0.010 0.000 0.334 455 Y C -0.425 175.620 175.900 0.242 0.000 1.185 455 Y CA -1.422 56.795 58.100 0.195 0.000 1.053 455 Y CB 0.912 39.477 38.460 0.176 0.000 1.298 455 Y HN 0.953 nan 8.280 nan 0.000 0.459 456 E N 1.233 121.672 120.200 0.398 0.000 2.232 456 E HA 0.594 4.950 4.350 0.011 0.000 0.265 456 E C -1.037 175.783 176.600 0.366 0.000 1.001 456 E CA -1.241 55.370 56.400 0.352 0.000 0.870 456 E CB 1.734 31.563 29.700 0.215 0.000 1.175 456 E HN 0.517 nan 8.360 nan 0.000 0.407 457 R N -0.239 120.389 120.500 0.214 0.000 2.720 457 R HA 0.217 4.563 4.340 0.011 0.000 0.272 457 R C 1.096 177.409 176.300 0.021 0.000 0.991 457 R CA -0.224 55.896 56.100 0.033 0.000 1.010 457 R CB 1.120 31.253 30.300 -0.278 0.000 1.141 457 R HN 0.673 nan 8.270 nan 0.000 0.494 458 T N -2.915 111.630 114.554 -0.016 0.000 3.023 458 T HA -0.108 4.248 4.350 0.011 0.000 0.266 458 T C 0.942 175.634 174.700 -0.014 0.000 1.093 458 T CA 1.297 63.389 62.100 -0.012 0.000 1.129 458 T CB -0.088 68.764 68.868 -0.027 0.000 0.899 458 T HN 0.702 nan 8.240 nan 0.000 0.491 459 D N 1.003 121.383 120.400 -0.032 0.000 2.449 459 D HA 0.150 4.796 4.640 0.011 0.000 0.210 459 D C 0.515 176.812 176.300 -0.006 0.000 1.094 459 D CA -0.171 53.813 54.000 -0.026 0.000 0.846 459 D CB 0.108 40.882 40.800 -0.044 0.000 1.003 459 D HN 0.714 nan 8.370 nan 0.000 0.504 460 K N -1.118 119.288 120.400 0.010 0.000 2.579 460 K HA 0.713 5.039 4.320 0.011 0.000 0.284 460 K C -1.256 175.433 176.600 0.147 0.000 0.990 460 K CA -1.103 55.225 56.287 0.068 0.000 0.880 460 K CB 1.515 34.062 32.500 0.078 0.000 1.488 460 K HN -0.086 nan 8.250 nan 0.000 0.425 461 A N 0.439 123.357 122.820 0.163 0.000 2.296 461 A HA 0.814 5.140 4.320 0.011 0.000 0.264 461 A C 0.587 178.332 177.584 0.269 0.000 1.097 461 A CA 0.420 52.560 52.037 0.172 0.000 0.811 461 A CB -0.294 18.759 19.000 0.090 0.000 1.072 461 A HN 1.559 nan 8.150 nan 0.000 0.495 462 G N -1.340 107.549 108.800 0.148 0.000 2.479 462 G HA2 0.209 4.175 3.960 0.011 0.000 0.686 462 G HA3 0.209 4.175 3.960 0.011 0.000 0.686 462 G C -0.917 173.892 174.900 -0.151 0.000 1.295 462 G CA -0.423 44.616 45.100 -0.102 0.000 0.922 462 G HN 0.959 nan 8.290 nan 0.000 0.582 463 I N 0.126 120.448 120.570 -0.413 0.000 2.412 463 I HA 0.698 4.875 4.170 0.011 0.000 0.296 463 I C -0.382 175.368 176.117 -0.613 0.000 0.987 463 I CA -0.620 60.505 61.300 -0.291 0.000 1.180 463 I CB 1.314 39.211 38.000 -0.171 0.000 1.340 463 I HN 0.361 nan 8.210 nan 0.000 0.455 464 F N 3.897 123.655 119.950 -0.319 0.000 2.588 464 F HA 0.492 5.025 4.527 0.010 0.000 0.314 464 F C -0.068 175.359 175.800 -0.621 0.000 1.069 464 F CA -0.677 57.059 58.000 -0.440 0.000 0.931 464 F CB 1.628 40.342 39.000 -0.476 0.000 1.260 464 F HN 0.397 nan 8.300 nan 0.000 0.465 465 H N 1.558 120.522 119.070 -0.176 0.000 2.679 465 H HA 0.316 4.878 4.556 0.011 0.000 0.360 465 H C -1.973 173.443 175.328 0.146 0.000 1.105 465 H CA -0.595 55.451 56.048 -0.003 0.000 1.196 465 H CB 1.923 31.700 29.762 0.025 0.000 1.636 465 H HN 0.739 nan 8.280 nan 0.000 0.531 466 Y N 3.016 123.019 120.300 -0.494 0.000 2.387 466 Y HA 0.139 4.695 4.550 0.010 0.000 0.330 466 Y C -0.238 175.072 175.900 -0.983 0.000 1.133 466 Y CA -0.464 57.223 58.100 -0.688 0.000 1.152 466 Y CB 1.213 39.111 38.460 -0.936 0.000 1.215 466 Y HN 0.633 nan 8.280 nan 0.000 0.466 467 D N 4.367 124.186 120.400 -0.967 0.000 2.479 467 D HA 0.086 4.732 4.640 0.011 0.000 0.218 467 D C -0.583 175.479 176.300 -0.396 0.000 1.131 467 D CA -0.272 53.432 54.000 -0.494 0.000 0.916 467 D CB 0.021 40.609 40.800 -0.354 0.000 1.022 467 D HN 0.590 nan 8.370 nan 0.000 0.515 468 W N 2.695 123.907 121.300 -0.147 0.000 3.139 468 W HA 0.122 4.788 4.660 0.011 0.000 0.260 468 W C 0.094 176.301 176.519 -0.520 0.000 1.312 468 W CA -0.328 56.835 57.345 -0.303 0.000 1.606 468 W CB -0.141 28.909 29.460 -0.684 0.000 1.118 468 W HN 0.320 nan 8.180 nan 0.000 0.675 469 Y N -0.163 120.212 120.300 0.126 0.000 3.326 469 Y HA 0.868 5.424 4.550 0.010 0.000 0.306 469 Y C 1.098 177.025 175.900 0.044 0.000 1.652 469 Y CA -0.062 58.082 58.100 0.073 0.000 0.810 469 Y CB -0.128 38.353 38.460 0.035 0.000 1.269 469 Y HN -0.308 nan 8.280 nan 0.000 0.744 470 T N 0.000 114.692 114.554 0.230 0.000 3.816 470 T HA 0.000 4.356 4.350 0.011 0.000 0.228 470 T CA 0.000 nan 62.100 nan 0.000 1.349 470 T CB 0.000 nan 68.868 nan 0.000 0.612 470 T HN 0.000 nan 8.240 nan 0.000 0.658