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 1v08_1_A DATA FIRST_RESID 12 DATA SEQUENCE MLSPSEIPQR DWFPSDFTFG AATSAYQIEG AWNEDGKGES NWDHFCHNHP DATA SEQUENCE ERILDGSNSD IGANSYHMYK TDVRLLKEMG MDAYRFSISW PRILPKGTKE DATA SEQUENCE GGINPDGIKY YRNLINLLLE NGIEPYVTIF HWDVPQALEE KYGGFLDKSH DATA SEQUENCE KSIVEDYTYF AKVCFDNFGD KVKNWLTFND PQTFTSFSYG TGVFAPGRcS DATA SEQUENCE PGLDcAYPTG NSLVEPYTAG HNILLAHAEA VDLYNKHYKR DDTRIGLAFD DATA SEQUENCE VMGRVPYGTS FLDKQAEERS WDINLGWFLE PVVRGDYPFS MRSLARERLP DATA SEQUENCE FFKDEQKEKL AGSYNMLGLN YYTSRFSKNI DISPNYSPVL NTDDAYASQE DATA SEQUENCE VNGPDGKPIG PPMGNPWIYM YPEGLKDLLM IMKNKYGNPP IYITENGIGD DATA SEQUENCE VDTKETPLPM EAALNDYKRL DYIQRHIATL KESIDLGSNV QGYFAWSLLD DATA SEQUENCE NFEWFAGFTE RYGIVYVDRN NNCTRYMKES AKWLKEFNTA K 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.283 176.300 -0.029 0.000 1.140 12 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 12 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 13 L N 2.730 123.929 121.223 -0.040 0.000 2.453 13 L HA 0.331 4.670 4.340 -0.002 0.000 0.272 13 L C 0.707 177.568 176.870 -0.014 0.000 1.182 13 L CA -0.093 54.732 54.840 -0.025 0.000 0.858 13 L CB 0.910 42.946 42.059 -0.038 0.000 1.120 13 L HN 0.515 nan 8.230 nan 0.000 0.474 14 S N 2.766 118.470 115.700 0.008 0.000 2.600 14 S HA 0.208 4.677 4.470 -0.002 0.000 0.265 14 S C -1.790 172.830 174.600 0.034 0.000 1.325 14 S CA -1.098 57.112 58.200 0.017 0.000 1.002 14 S CB 0.862 64.076 63.200 0.023 0.000 0.921 14 S HN 0.427 nan 8.310 nan 0.000 0.554 15 P HA -0.127 nan 4.420 nan 0.000 0.215 15 P C 1.737 179.089 177.300 0.086 0.000 1.157 15 P CA 1.897 65.029 63.100 0.053 0.000 0.874 15 P CB -0.267 31.461 31.700 0.047 0.000 0.790 16 S N -1.119 114.640 115.700 0.098 0.000 2.515 16 S HA -0.066 4.403 4.470 -0.002 0.000 0.231 16 S C 1.647 176.386 174.600 0.232 0.000 0.987 16 S CA 0.736 59.026 58.200 0.150 0.000 0.936 16 S CB -0.906 62.360 63.200 0.110 0.000 0.766 16 S HN 0.245 nan 8.310 nan 0.000 0.528 17 E N 0.445 120.753 120.200 0.180 0.000 2.400 17 E HA 0.201 4.550 4.350 -0.002 0.000 0.195 17 E C -0.052 176.673 176.600 0.208 0.000 1.012 17 E CA -0.132 56.404 56.400 0.225 0.000 0.875 17 E CB 0.122 29.891 29.700 0.116 0.000 0.859 17 E HN 0.483 nan 8.360 nan 0.000 0.498 18 I N 3.983 124.602 120.570 0.081 0.000 2.598 18 I HA 0.042 4.211 4.170 -0.002 0.000 0.284 18 I C -2.143 173.816 176.117 -0.263 0.000 1.140 18 I CA -1.944 59.334 61.300 -0.037 0.000 1.420 18 I CB -0.320 37.689 38.000 0.014 0.000 1.387 18 I HN -0.213 nan 8.210 nan 0.000 0.553 19 P HA 0.104 nan 4.420 nan 0.000 0.269 19 P C -0.590 176.411 177.300 -0.500 0.000 1.209 19 P CA -0.191 62.322 63.100 -0.979 0.000 0.776 19 P CB 0.641 32.239 31.700 -0.170 0.000 0.876 20 Q N 1.460 120.631 119.800 -1.048 0.000 2.399 20 Q HA 0.295 4.634 4.340 -0.002 0.000 0.276 20 Q C 0.917 176.719 176.000 -0.329 0.000 1.098 20 Q CA -0.803 54.712 55.803 -0.480 0.000 0.827 20 Q CB 1.932 30.389 28.738 -0.468 0.000 1.386 20 Q HN 0.224 nan 8.270 nan 0.000 0.443 21 R N 1.625 121.658 120.500 -0.777 0.000 2.096 21 R HA -0.147 4.191 4.340 -0.002 0.000 0.235 21 R C 0.903 177.165 176.300 -0.062 0.000 1.127 21 R CA 2.323 57.957 56.100 -0.776 0.000 0.968 21 R CB -0.341 29.375 30.300 -0.973 0.000 0.861 21 R HN 0.734 nan 8.270 nan 0.000 0.440 22 D N -1.497 118.886 120.400 -0.029 0.000 2.378 22 D HA -0.138 4.500 4.640 -0.002 0.000 0.227 22 D C 0.916 177.368 176.300 0.254 0.000 1.012 22 D CA 0.255 54.321 54.000 0.110 0.000 0.905 22 D CB -0.599 40.241 40.800 0.066 0.000 0.895 22 D HN 0.226 nan 8.370 nan 0.000 0.532 23 W N 0.180 121.479 121.300 -0.001 0.000 2.465 23 W HA 0.161 4.820 4.660 -0.002 0.000 0.268 23 W C 0.124 176.374 176.519 -0.448 0.000 1.242 23 W CA -0.141 57.076 57.345 -0.213 0.000 1.248 23 W CB -0.695 28.590 29.460 -0.292 0.000 1.118 23 W HN -0.107 nan 8.180 nan 0.000 0.587 24 F N 0.133 120.178 119.950 0.159 0.000 2.556 24 F HA 0.425 4.950 4.527 -0.002 0.000 0.327 24 F C -1.545 174.285 175.800 0.049 0.000 1.059 24 F CA -3.005 54.985 58.000 -0.018 0.000 0.953 24 F CB -0.102 38.808 39.000 -0.150 0.000 1.227 24 F HN -0.484 nan 8.300 nan 0.000 0.478 25 P HA 0.028 nan 4.420 nan 0.000 0.269 25 P C 0.470 177.929 177.300 0.264 0.000 1.217 25 P CA 0.063 63.298 63.100 0.226 0.000 0.783 25 P CB 0.541 32.388 31.700 0.245 0.000 0.898 26 S N -0.037 115.775 115.700 0.187 0.000 2.447 26 S HA -0.149 4.319 4.470 -0.002 0.000 0.233 26 S C 1.056 175.767 174.600 0.184 0.000 1.006 26 S CA 1.149 59.447 58.200 0.164 0.000 0.957 26 S CB -0.779 62.486 63.200 0.107 0.000 0.773 26 S HN 0.595 nan 8.310 nan 0.000 0.507 27 D N -0.178 120.341 120.400 0.199 0.000 2.328 27 D HA 0.138 4.777 4.640 -0.002 0.000 0.221 27 D C 0.082 176.514 176.300 0.219 0.000 1.072 27 D CA -0.705 53.405 54.000 0.183 0.000 0.850 27 D CB -0.730 40.158 40.800 0.146 0.000 0.922 27 D HN 0.397 nan 8.370 nan 0.000 0.516 28 F N 1.593 121.615 119.950 0.118 0.000 2.506 28 F HA 0.272 4.798 4.527 -0.002 0.000 0.351 28 F C 0.418 176.218 175.800 -0.001 0.000 1.136 28 F CA 0.393 58.427 58.000 0.056 0.000 1.298 28 F CB 0.960 40.020 39.000 0.100 0.000 1.145 28 F HN -0.284 nan 8.300 nan 0.000 0.593 29 T N 6.229 120.513 114.554 -0.450 0.000 2.786 29 T HA 0.448 4.797 4.350 -0.002 0.000 0.283 29 T C -1.091 173.256 174.700 -0.588 0.000 0.992 29 T CA -0.185 61.723 62.100 -0.320 0.000 0.954 29 T CB 0.239 68.967 68.868 -0.233 0.000 0.934 29 T HN 0.246 nan 8.240 nan 0.000 0.440 30 F N 1.697 121.567 119.950 -0.133 0.000 2.469 30 F HA 0.761 5.287 4.527 -0.002 0.000 0.332 30 F C 0.877 176.520 175.800 -0.261 0.000 1.103 30 F CA -0.300 57.627 58.000 -0.122 0.000 0.979 30 F CB 2.197 41.242 39.000 0.075 0.000 1.137 30 F HN 0.750 nan 8.300 nan 0.000 0.463 31 G N 0.446 109.116 108.800 -0.218 0.000 2.663 31 G HA2 0.788 4.746 3.960 -0.002 0.000 0.299 31 G HA3 0.788 4.746 3.960 -0.002 0.000 0.299 31 G C -2.142 172.811 174.900 0.089 0.000 1.372 31 G CA -0.576 44.410 45.100 -0.190 0.000 0.781 31 G HN 0.851 nan 8.290 nan 0.000 0.491 32 A N -1.502 121.502 122.820 0.307 0.000 2.485 32 A HA 1.039 5.358 4.320 -0.002 0.000 0.292 32 A C -0.423 177.424 177.584 0.438 0.000 1.147 32 A CA -0.029 52.199 52.037 0.319 0.000 0.750 32 A CB 1.612 20.724 19.000 0.187 0.000 1.331 32 A HN 2.331 nan 8.150 nan 0.000 0.419 33 A N -0.005 122.949 122.820 0.224 0.000 2.475 33 A HA 0.938 5.257 4.320 -0.002 0.000 0.301 33 A C -0.150 177.332 177.584 -0.170 0.000 1.059 33 A CA 0.134 52.236 52.037 0.108 0.000 0.710 33 A CB 1.352 20.502 19.000 0.249 0.000 1.288 33 A HN 2.093 nan 8.150 nan 0.000 0.408 34 T N -1.543 112.946 114.554 -0.109 0.000 2.778 34 T HA 0.874 5.223 4.350 -0.002 0.000 0.293 34 T C -0.188 174.516 174.700 0.007 0.000 1.144 34 T CA -0.045 61.936 62.100 -0.198 0.000 1.010 34 T CB 1.283 70.120 68.868 -0.052 0.000 1.325 34 T HN 2.028 nan 8.240 nan 0.000 0.515 35 S N -0.844 114.825 115.700 -0.051 0.000 2.588 35 S HA 0.740 5.209 4.470 -0.002 0.000 0.275 35 S C 1.258 175.813 174.600 -0.073 0.000 1.130 35 S CA -0.315 57.754 58.200 -0.219 0.000 0.855 35 S CB 1.340 64.016 63.200 -0.874 0.000 1.116 35 S HN 1.388 nan 8.310 nan 0.000 0.472 36 A N 1.416 124.255 122.820 0.031 0.000 1.858 36 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 36 A C 1.852 179.490 177.584 0.090 0.000 1.190 36 A CA 1.791 53.920 52.037 0.153 0.000 0.617 36 A CB -1.593 17.573 19.000 0.277 0.000 0.827 36 A HN 1.144 nan 8.150 nan 0.000 0.443 37 Y N 0.727 121.020 120.300 -0.011 0.000 2.274 37 Y HA -0.207 4.342 4.550 -0.002 0.000 0.290 37 Y C 2.472 178.234 175.900 -0.232 0.000 1.145 37 Y CA 2.149 60.204 58.100 -0.074 0.000 1.203 37 Y CB -0.264 38.184 38.460 -0.019 0.000 0.984 37 Y HN 0.466 nan 8.280 nan 0.000 0.533 38 Q N -0.516 119.073 119.800 -0.351 0.000 2.172 38 Q HA -0.052 4.287 4.340 -0.002 0.000 0.200 38 Q C 2.038 177.896 176.000 -0.238 0.000 0.964 38 Q CA 1.824 57.378 55.803 -0.414 0.000 0.855 38 Q CB 0.041 28.534 28.738 -0.408 0.000 0.918 38 Q HN 0.773 nan 8.270 nan 0.000 0.444 39 I N -4.030 116.450 120.570 -0.149 0.000 4.244 39 I HA 0.145 4.314 4.170 -0.002 0.000 0.318 39 I C 1.539 177.636 176.117 -0.033 0.000 1.282 39 I CA 0.104 61.367 61.300 -0.062 0.000 1.276 39 I CB 0.182 38.173 38.000 -0.016 0.000 1.183 39 I HN -0.107 nan 8.210 nan 0.000 0.431 40 E N 2.299 122.478 120.200 -0.035 0.000 2.046 40 E HA 0.148 4.497 4.350 -0.002 0.000 0.190 40 E C 1.537 178.107 176.600 -0.051 0.000 0.982 40 E CA 1.030 57.428 56.400 -0.003 0.000 0.800 40 E CB -0.209 29.501 29.700 0.017 0.000 0.756 40 E HN 0.672 nan 8.360 nan 0.000 0.449 41 G N 0.671 109.418 108.800 -0.089 0.000 2.539 41 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.256 41 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.256 41 G C 0.399 175.253 174.900 -0.076 0.000 1.233 41 G CA 0.242 45.313 45.100 -0.047 0.000 0.936 41 G HN 1.006 nan 8.290 nan 0.000 0.571 42 A N -1.377 121.408 122.820 -0.058 0.000 2.640 42 A HA -0.166 4.153 4.320 -0.002 0.000 0.300 42 A C 1.360 178.805 177.584 -0.232 0.000 1.499 42 A CA 2.044 53.945 52.037 -0.226 0.000 0.759 42 A CB -2.129 16.464 19.000 -0.678 0.000 1.048 42 A HN 2.388 nan 8.150 nan 0.000 0.450 43 W N 0.611 121.841 121.300 -0.117 0.000 2.425 43 W HA -0.082 4.577 4.660 -0.002 0.000 0.277 43 W C 0.689 177.201 176.519 -0.012 0.000 1.231 43 W CA 1.294 58.621 57.345 -0.029 0.000 1.248 43 W CB -0.710 28.801 29.460 0.084 0.000 1.117 43 W HN 0.955 nan 8.180 nan 0.000 0.568 44 N N 0.242 118.309 118.700 -1.055 0.000 2.299 44 N HA 0.100 4.839 4.740 -0.002 0.000 0.246 44 N C -0.735 174.447 175.510 -0.547 0.000 1.254 44 N CA -0.185 52.245 53.050 -1.034 0.000 0.879 44 N CB -0.531 36.934 38.487 -1.704 0.000 1.214 44 N HN 0.174 nan 8.380 nan 0.000 0.510 45 E N 0.431 120.377 120.200 -0.424 0.000 2.222 45 E HA 0.249 4.598 4.350 -0.002 0.000 0.272 45 E C -0.737 175.722 176.600 -0.236 0.000 0.982 45 E CA -0.758 55.471 56.400 -0.286 0.000 0.842 45 E CB 0.752 30.304 29.700 -0.247 0.000 1.144 45 E HN 0.023 nan 8.360 nan 0.000 0.397 46 D N 1.352 121.687 120.400 -0.109 0.000 2.689 46 D HA -0.199 4.440 4.640 -0.002 0.000 0.237 46 D C 0.754 177.032 176.300 -0.036 0.000 1.148 46 D CA 1.559 55.541 54.000 -0.029 0.000 0.656 46 D CB -1.401 39.435 40.800 0.060 0.000 1.050 46 D HN 0.932 nan 8.370 nan 0.000 0.426 47 G N -0.338 108.427 108.800 -0.058 0.000 2.179 47 G HA2 -0.402 3.556 3.960 -0.002 0.000 0.260 47 G HA3 -0.402 3.556 3.960 -0.002 0.000 0.260 47 G C 0.407 175.283 174.900 -0.039 0.000 0.977 47 G CA 0.664 45.744 45.100 -0.033 0.000 0.641 47 G HN 0.696 nan 8.290 nan 0.000 0.533 48 K N 1.173 121.524 120.400 -0.083 0.000 2.451 48 K HA 0.459 4.777 4.320 -0.002 0.000 0.280 48 K C 1.116 177.693 176.600 -0.040 0.000 1.020 48 K CA 0.335 56.591 56.287 -0.052 0.000 1.008 48 K CB 0.051 32.490 32.500 -0.101 0.000 0.917 48 K HN 0.391 nan 8.250 nan 0.000 0.478 49 G N 2.961 111.770 108.800 0.016 0.000 2.507 49 G HA2 0.056 4.014 3.960 -0.002 0.000 0.271 49 G HA3 0.056 4.014 3.960 -0.002 0.000 0.271 49 G C -0.855 174.103 174.900 0.096 0.000 1.189 49 G CA -0.586 44.531 45.100 0.029 0.000 0.859 49 G HN 0.825 nan 8.290 nan 0.000 0.542 50 E N -0.364 119.917 120.200 0.134 0.000 2.413 50 E HA 0.245 4.594 4.350 -0.002 0.000 0.263 50 E C 0.587 177.280 176.600 0.155 0.000 1.015 50 E CA -0.096 56.453 56.400 0.249 0.000 0.916 50 E CB 0.443 30.304 29.700 0.267 0.000 0.947 50 E HN 0.484 nan 8.360 nan 0.000 0.440 51 S N 2.114 117.936 115.700 0.202 0.000 2.718 51 S HA 0.133 4.601 4.470 -0.002 0.000 0.300 51 S C 0.959 175.630 174.600 0.119 0.000 1.117 51 S CA -0.126 58.159 58.200 0.142 0.000 1.002 51 S CB 1.113 64.434 63.200 0.201 0.000 1.092 51 S HN 0.788 nan 8.310 nan 0.000 0.542 52 N N -0.031 118.727 118.700 0.097 0.000 2.137 52 N HA -0.219 4.520 4.740 -0.002 0.000 0.190 52 N C 1.153 176.645 175.510 -0.030 0.000 1.017 52 N CA 1.387 54.459 53.050 0.038 0.000 0.859 52 N CB -0.424 38.083 38.487 0.034 0.000 1.002 52 N HN 0.721 nan 8.380 nan 0.000 0.428 53 W N 1.310 122.571 121.300 -0.064 0.000 2.453 53 W HA 0.057 4.715 4.660 -0.003 0.000 0.289 53 W C 1.952 178.300 176.519 -0.284 0.000 1.215 53 W CA 0.456 57.665 57.345 -0.228 0.000 1.297 53 W CB 0.009 29.034 29.460 -0.724 0.000 1.113 53 W HN 0.050 nan 8.180 nan 0.000 0.551 54 D N -1.061 119.296 120.400 -0.071 0.000 2.104 54 D HA -0.260 4.379 4.640 -0.002 0.000 0.194 54 D C 1.674 177.746 176.300 -0.381 0.000 0.994 54 D CA 1.927 55.751 54.000 -0.294 0.000 0.830 54 D CB -0.768 40.050 40.800 0.030 0.000 0.959 54 D HN 0.236 nan 8.370 nan 0.000 0.452 55 H N -0.557 118.455 119.070 -0.096 0.000 2.353 55 H HA -0.126 4.428 4.556 -0.002 0.000 0.300 55 H C 1.835 177.204 175.328 0.067 0.000 1.090 55 H CA 1.363 57.422 56.048 0.017 0.000 1.327 55 H CB -0.369 29.430 29.762 0.061 0.000 1.383 55 H HN 0.049 nan 8.280 nan 0.000 0.508 56 F N 0.027 119.929 119.950 -0.080 0.000 2.113 56 F HA -0.146 4.380 4.527 -0.002 0.000 0.297 56 F C 2.377 178.165 175.800 -0.020 0.000 1.103 56 F CA 1.313 59.272 58.000 -0.068 0.000 1.248 56 F CB -0.928 37.903 39.000 -0.281 0.000 0.999 56 F HN 0.269 nan 8.300 nan 0.000 0.475 57 C N -0.204 119.064 119.300 -0.054 0.000 2.440 57 C HA -0.161 4.298 4.460 -0.002 0.000 0.278 57 C C 2.661 177.584 174.990 -0.111 0.000 1.295 57 C CA 1.406 60.374 59.018 -0.083 0.000 1.738 57 C CB -1.783 25.973 27.740 0.026 0.000 1.987 57 C HN 0.544 nan 8.230 nan 0.000 0.492 58 H N 0.097 119.074 119.070 -0.154 0.000 2.395 58 H HA -0.044 4.511 4.556 -0.002 0.000 0.299 58 H C 1.871 177.056 175.328 -0.239 0.000 1.070 58 H CA 1.017 56.945 56.048 -0.200 0.000 1.356 58 H CB 0.017 29.644 29.762 -0.225 0.000 1.401 58 H HN 0.487 nan 8.280 nan 0.000 0.524 59 N N -0.075 118.495 118.700 -0.215 0.000 2.392 59 N HA -0.044 4.695 4.740 -0.002 0.000 0.177 59 N C -0.147 174.920 175.510 -0.737 0.000 1.066 59 N CA 0.665 53.449 53.050 -0.444 0.000 0.895 59 N CB 0.651 38.815 38.487 -0.539 0.000 0.988 59 N HN 0.457 nan 8.380 nan 0.000 0.457 60 H N -0.108 118.800 119.070 -0.271 0.000 2.511 60 H HA 0.205 4.760 4.556 -0.002 0.000 0.228 60 H C -1.677 173.451 175.328 -0.334 0.000 1.424 60 H CA -1.164 54.676 56.048 -0.346 0.000 1.321 60 H CB 1.471 30.920 29.762 -0.522 0.000 1.720 60 H HN 0.094 nan 8.280 nan 0.000 0.512 61 P HA -0.180 nan 4.420 nan 0.000 0.220 61 P C 1.509 178.799 177.300 -0.016 0.000 1.148 61 P CA 1.080 64.155 63.100 -0.043 0.000 0.803 61 P CB 0.415 32.106 31.700 -0.015 0.000 0.782 62 E N 0.439 120.621 120.200 -0.029 0.000 2.333 62 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 62 E C 1.348 177.940 176.600 -0.013 0.000 1.007 62 E CA 0.912 57.306 56.400 -0.011 0.000 0.845 62 E CB -0.539 29.152 29.700 -0.014 0.000 0.766 62 E HN 0.167 nan 8.360 nan 0.000 0.507 63 R N 0.598 121.065 120.500 -0.056 0.000 2.317 63 R HA 0.270 4.609 4.340 -0.002 0.000 0.208 63 R C 0.314 176.688 176.300 0.123 0.000 0.914 63 R CA -0.098 55.988 56.100 -0.023 0.000 1.060 63 R CB 0.283 30.503 30.300 -0.134 0.000 1.015 63 R HN 0.191 nan 8.270 nan 0.000 0.498 64 I N 1.259 121.907 120.570 0.131 0.000 2.412 64 I HA 0.040 4.209 4.170 -0.002 0.000 0.296 64 I C 1.577 177.807 176.117 0.189 0.000 0.987 64 I CA -0.912 60.535 61.300 0.245 0.000 1.180 64 I CB 1.411 39.577 38.000 0.277 0.000 1.340 64 I HN -0.099 nan 8.210 nan 0.000 0.455 65 L N 4.903 126.255 121.223 0.215 0.000 2.012 65 L HA -0.198 4.140 4.340 -0.002 0.000 0.210 65 L C 1.568 178.518 176.870 0.133 0.000 1.073 65 L CA 2.088 57.031 54.840 0.171 0.000 0.748 65 L CB -0.538 41.635 42.059 0.189 0.000 0.891 65 L HN 0.792 nan 8.230 nan 0.000 0.431 66 D N -2.087 118.398 120.400 0.142 0.000 2.368 66 D HA 0.196 4.835 4.640 -0.002 0.000 0.218 66 D C 1.403 177.790 176.300 0.145 0.000 1.112 66 D CA 0.485 54.568 54.000 0.138 0.000 0.834 66 D CB -0.351 40.544 40.800 0.157 0.000 0.953 66 D HN 0.354 nan 8.370 nan 0.000 0.505 67 G N 0.419 109.305 108.800 0.143 0.000 2.153 67 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.252 67 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.252 67 G C 0.416 175.413 174.900 0.162 0.000 0.994 67 G CA 0.660 45.835 45.100 0.125 0.000 0.698 67 G HN 0.812 nan 8.290 nan 0.000 0.521 68 S N -0.649 115.199 115.700 0.248 0.000 2.713 68 S HA 0.804 5.272 4.470 -0.002 0.000 0.277 68 S C -0.010 174.771 174.600 0.302 0.000 1.168 68 S CA 0.186 58.574 58.200 0.313 0.000 0.994 68 S CB 1.873 65.366 63.200 0.489 0.000 1.054 68 S HN 1.405 nan 8.310 nan 0.000 0.555 69 N N -1.396 117.395 118.700 0.152 0.000 2.774 69 N HA 0.435 5.174 4.740 -0.002 0.000 0.264 69 N C -1.124 174.059 175.510 -0.545 0.000 1.415 69 N CA -0.945 51.975 53.050 -0.217 0.000 0.815 69 N CB 1.440 39.875 38.487 -0.087 0.000 1.514 69 N HN 0.421 nan 8.380 nan 0.000 0.523 70 S N -0.820 114.317 115.700 -0.938 0.000 2.481 70 S HA 0.168 4.636 4.470 -0.002 0.000 0.243 70 S C -0.202 174.133 174.600 -0.441 0.000 1.152 70 S CA -0.514 57.167 58.200 -0.865 0.000 1.168 70 S CB -0.818 61.389 63.200 -1.655 0.000 0.835 70 S HN 0.466 nan 8.310 nan 0.000 0.474 71 D N 1.503 121.783 120.400 -0.199 0.000 2.149 71 D HA -0.053 4.585 4.640 -0.002 0.000 0.198 71 D C 1.412 177.777 176.300 0.107 0.000 0.990 71 D CA 1.338 55.336 54.000 -0.003 0.000 0.839 71 D CB 0.170 40.977 40.800 0.012 0.000 0.948 71 D HN 0.508 nan 8.370 nan 0.000 0.460 72 I N -1.130 119.463 120.570 0.039 0.000 3.445 72 I HA 0.171 4.339 4.170 -0.002 0.000 0.288 72 I C 1.786 177.911 176.117 0.012 0.000 1.198 72 I CA 0.425 61.752 61.300 0.045 0.000 1.417 72 I CB 0.014 38.036 38.000 0.035 0.000 1.205 72 I HN 0.080 nan 8.210 nan 0.000 0.448 73 G N 1.785 110.610 108.800 0.041 0.000 2.591 73 G HA2 -0.398 3.560 3.960 -0.002 0.000 0.298 73 G HA3 -0.398 3.560 3.960 -0.002 0.000 0.298 73 G C 0.796 175.746 174.900 0.083 0.000 1.195 73 G CA 0.434 45.579 45.100 0.076 0.000 0.989 73 G HN 0.555 nan 8.290 nan 0.000 0.551 74 A N 0.146 122.983 122.820 0.029 0.000 2.465 74 A HA 0.585 4.903 4.320 -0.002 0.000 0.255 74 A C 1.130 178.719 177.584 0.010 0.000 1.274 74 A CA 1.482 53.521 52.037 0.003 0.000 0.920 74 A CB -0.537 18.459 19.000 -0.007 0.000 1.033 74 A HN 1.806 nan 8.150 nan 0.000 0.516 75 N N -0.716 117.998 118.700 0.024 0.000 2.747 75 N HA -0.175 4.563 4.740 -0.002 0.000 0.249 75 N C 0.576 176.128 175.510 0.070 0.000 1.107 75 N CA 0.478 53.564 53.050 0.059 0.000 0.707 75 N CB -0.900 37.635 38.487 0.081 0.000 1.054 75 N HN 0.367 nan 8.380 nan 0.000 0.555 76 S N -0.731 115.007 115.700 0.062 0.000 2.515 76 S HA -0.082 4.387 4.470 -0.002 0.000 0.231 76 S C 1.126 175.828 174.600 0.171 0.000 0.987 76 S CA 0.357 58.625 58.200 0.113 0.000 0.936 76 S CB -0.105 63.167 63.200 0.120 0.000 0.766 76 S HN 0.532 nan 8.310 nan 0.000 0.528 77 Y N 2.269 122.475 120.300 -0.157 0.000 2.145 77 Y HA -0.198 4.350 4.550 -0.002 0.000 0.286 77 Y C 2.298 178.052 175.900 -0.242 0.000 1.145 77 Y CA 1.840 59.636 58.100 -0.506 0.000 1.148 77 Y CB -0.242 37.736 38.460 -0.803 0.000 0.981 77 Y HN 0.360 nan 8.280 nan 0.000 0.507 78 H N -1.304 117.821 119.070 0.092 0.000 2.525 78 H HA 0.153 4.707 4.556 -0.002 0.000 0.275 78 H C 1.315 176.668 175.328 0.042 0.000 0.984 78 H CA 1.238 57.313 56.048 0.045 0.000 1.264 78 H CB -0.006 29.792 29.762 0.060 0.000 1.432 78 H HN 0.427 nan 8.280 nan 0.000 0.549 79 M N 0.840 120.526 119.600 0.143 0.000 2.484 79 M HA 0.065 4.543 4.480 -0.002 0.000 0.307 79 M C 1.152 177.441 176.300 -0.020 0.000 1.149 79 M CA -0.337 54.978 55.300 0.024 0.000 0.972 79 M CB 0.248 32.859 32.600 0.018 0.000 1.400 79 M HN 0.149 nan 8.290 nan 0.000 0.508 80 Y N 0.266 120.552 120.300 -0.022 0.000 2.256 80 Y HA -0.111 4.438 4.550 -0.002 0.000 0.288 80 Y C 1.783 177.616 175.900 -0.111 0.000 1.155 80 Y CA 1.270 59.332 58.100 -0.064 0.000 1.203 80 Y CB -0.762 37.650 38.460 -0.080 0.000 0.980 80 Y HN 0.069 nan 8.280 nan 0.000 0.530 81 K N -0.038 119.886 120.400 -0.794 0.000 2.057 81 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 81 K C 2.372 178.796 176.600 -0.294 0.000 1.049 81 K CA 1.904 57.841 56.287 -0.583 0.000 0.931 81 K CB -0.440 31.718 32.500 -0.570 0.000 0.714 81 K HN 0.535 nan 8.250 nan 0.000 0.440 82 T N 0.642 115.057 114.554 -0.233 0.000 2.951 82 T HA -0.106 4.243 4.350 -0.002 0.000 0.268 82 T C 1.284 175.889 174.700 -0.159 0.000 1.073 82 T CA 1.249 63.247 62.100 -0.169 0.000 1.134 82 T CB -0.110 68.673 68.868 -0.142 0.000 0.884 82 T HN 0.045 nan 8.240 nan 0.000 0.479 83 D N 0.945 121.251 120.400 -0.157 0.000 2.117 83 D HA -0.057 4.582 4.640 -0.002 0.000 0.197 83 D C 2.260 178.405 176.300 -0.258 0.000 0.987 83 D CA 1.045 54.930 54.000 -0.192 0.000 0.829 83 D CB -0.510 40.192 40.800 -0.164 0.000 0.961 83 D HN 0.352 nan 8.370 nan 0.000 0.460 84 V N 1.194 120.977 119.914 -0.218 0.000 2.358 84 V HA -0.209 3.909 4.120 -0.002 0.000 0.246 84 V C 2.541 178.542 176.094 -0.154 0.000 1.047 84 V CA 1.703 63.888 62.300 -0.193 0.000 1.035 84 V CB -0.533 31.215 31.823 -0.125 0.000 0.658 84 V HN 0.192 nan 8.190 nan 0.000 0.452 85 R N 0.010 120.423 120.500 -0.145 0.000 2.091 85 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 85 R C 2.203 178.437 176.300 -0.109 0.000 1.136 85 R CA 1.717 57.747 56.100 -0.117 0.000 0.959 85 R CB -0.366 29.864 30.300 -0.118 0.000 0.856 85 R HN 0.323 nan 8.270 nan 0.000 0.437 86 L N 1.205 122.353 121.223 -0.126 0.000 2.046 86 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 86 L C 2.431 179.239 176.870 -0.104 0.000 1.077 86 L CA 1.462 56.236 54.840 -0.109 0.000 0.747 86 L CB -1.012 40.977 42.059 -0.117 0.000 0.896 86 L HN 0.283 nan 8.230 nan 0.000 0.432 87 L N -0.718 120.419 121.223 -0.144 0.000 2.046 87 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 87 L C 2.574 179.402 176.870 -0.069 0.000 1.077 87 L CA 1.211 55.979 54.840 -0.120 0.000 0.747 87 L CB -0.545 41.403 42.059 -0.186 0.000 0.896 87 L HN 0.191 nan 8.230 nan 0.000 0.432 88 K N 0.413 120.769 120.400 -0.073 0.000 2.057 88 K HA -0.167 4.151 4.320 -0.002 0.000 0.207 88 K C 1.951 178.523 176.600 -0.047 0.000 1.049 88 K CA 1.440 57.697 56.287 -0.050 0.000 0.931 88 K CB -0.161 32.307 32.500 -0.053 0.000 0.714 88 K HN 0.233 nan 8.250 nan 0.000 0.440 89 E N -0.081 120.087 120.200 -0.055 0.000 2.110 89 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 89 E C 1.848 178.420 176.600 -0.047 0.000 0.988 89 E CA 1.385 57.755 56.400 -0.050 0.000 0.804 89 E CB -0.152 29.517 29.700 -0.052 0.000 0.745 89 E HN 0.449 nan 8.360 nan 0.000 0.458 90 M N -0.665 118.908 119.600 -0.044 0.000 2.595 90 M HA 0.062 4.541 4.480 -0.002 0.000 0.248 90 M C 1.084 177.358 176.300 -0.042 0.000 1.119 90 M CA 0.677 55.953 55.300 -0.040 0.000 1.079 90 M CB 0.406 32.992 32.600 -0.024 0.000 1.472 90 M HN 0.212 nan 8.290 nan 0.000 0.501 91 G N 0.978 109.756 108.800 -0.037 0.000 2.160 91 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.251 91 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.251 91 G C 0.124 175.024 174.900 0.001 0.000 1.008 91 G CA -0.236 44.845 45.100 -0.030 0.000 0.724 91 G HN 0.306 nan 8.290 nan 0.000 0.514 92 M N 0.851 120.461 119.600 0.016 0.000 2.248 92 M HA 0.134 4.612 4.480 -0.002 0.000 0.345 92 M C 1.206 177.541 176.300 0.059 0.000 1.243 92 M CA 0.230 55.561 55.300 0.052 0.000 1.090 92 M CB 0.209 32.840 32.600 0.052 0.000 1.683 92 M HN 0.142 nan 8.290 nan 0.000 0.450 93 D N 1.540 121.984 120.400 0.074 0.000 2.234 93 D HA 0.166 4.805 4.640 -0.002 0.000 0.205 93 D C 0.381 176.736 176.300 0.093 0.000 0.962 93 D CA 0.767 54.812 54.000 0.075 0.000 0.855 93 D CB 0.499 41.345 40.800 0.076 0.000 0.951 93 D HN 0.645 nan 8.370 nan 0.000 0.500 94 A N -0.272 122.598 122.820 0.082 0.000 2.606 94 A HA 0.495 4.814 4.320 -0.002 0.000 0.293 94 A C -2.026 175.770 177.584 0.353 0.000 1.082 94 A CA -0.623 51.536 52.037 0.203 0.000 0.685 94 A CB 1.904 20.964 19.000 0.100 0.000 1.284 94 A HN 0.025 nan 8.150 nan 0.000 0.408 95 Y N 0.880 121.364 120.300 0.308 0.000 2.346 95 Y HA 0.632 5.180 4.550 -0.002 0.000 0.332 95 Y C -0.253 175.832 175.900 0.309 0.000 0.985 95 Y CA -0.950 57.334 58.100 0.307 0.000 1.112 95 Y CB 1.490 40.085 38.460 0.225 0.000 1.170 95 Y HN 0.796 nan 8.280 nan 0.000 0.447 96 R N 7.276 127.729 120.500 -0.079 0.000 2.255 96 R HA 0.575 4.914 4.340 -0.002 0.000 0.326 96 R C -1.647 174.320 176.300 -0.555 0.000 0.986 96 R CA -0.310 55.527 56.100 -0.439 0.000 0.847 96 R CB 0.339 30.217 30.300 -0.703 0.000 1.111 96 R HN 0.594 nan 8.270 nan 0.000 0.452 97 F N 0.770 120.349 119.950 -0.619 0.000 2.664 97 F HA 0.655 5.181 4.527 -0.002 0.000 0.317 97 F C -1.016 174.622 175.800 -0.269 0.000 1.108 97 F CA -1.107 56.594 58.000 -0.498 0.000 0.957 97 F CB 1.390 40.031 39.000 -0.598 0.000 1.365 97 F HN 0.401 nan 8.300 nan 0.000 0.475 98 S N 0.938 116.645 115.700 0.011 0.000 2.607 98 S HA 0.786 5.255 4.470 -0.002 0.000 0.303 98 S C -1.033 173.620 174.600 0.088 0.000 1.086 98 S CA -0.754 57.413 58.200 -0.055 0.000 0.995 98 S CB 1.495 64.686 63.200 -0.015 0.000 1.084 98 S HN 0.723 nan 8.310 nan 0.000 0.507 99 I N 2.267 122.794 120.570 -0.072 0.000 2.359 99 I HA 0.304 4.473 4.170 -0.002 0.000 0.294 99 I C 0.406 176.627 176.117 0.173 0.000 0.987 99 I CA -0.508 60.649 61.300 -0.237 0.000 1.225 99 I CB 1.885 39.674 38.000 -0.352 0.000 1.366 99 I HN 0.741 nan 8.210 nan 0.000 0.466 100 S N 6.426 122.306 115.700 0.301 0.000 2.422 100 S HA 0.003 4.472 4.470 -0.002 0.000 0.283 100 S C 0.851 175.659 174.600 0.345 0.000 1.163 100 S CA -0.408 58.018 58.200 0.376 0.000 1.054 100 S CB 0.175 63.615 63.200 0.400 0.000 0.967 100 S HN 0.691 nan 8.310 nan 0.000 0.499 101 W N 7.566 128.855 121.300 -0.018 0.000 2.302 101 W HA -0.061 4.597 4.660 -0.002 0.000 0.320 101 W C -1.342 175.014 176.519 -0.272 0.000 1.241 101 W CA 1.571 58.533 57.345 -0.637 0.000 1.264 101 W CB -1.746 27.296 29.460 -0.696 0.000 1.154 101 W HN 0.624 nan 8.180 nan 0.000 0.483 102 P HA -0.133 nan 4.420 nan 0.000 0.229 102 P C 1.616 178.995 177.300 0.132 0.000 1.160 102 P CA 1.593 64.736 63.100 0.071 0.000 0.777 102 P CB -0.352 31.377 31.700 0.049 0.000 0.814 103 R N -0.258 120.364 120.500 0.202 0.000 2.115 103 R HA -0.016 4.323 4.340 -0.002 0.000 0.226 103 R C 1.866 178.322 176.300 0.259 0.000 1.100 103 R CA 0.882 57.109 56.100 0.211 0.000 0.980 103 R CB -0.209 30.260 30.300 0.283 0.000 0.875 103 R HN 0.054 nan 8.270 nan 0.000 0.445 104 I N 0.244 120.996 120.570 0.302 0.000 2.494 104 I HA -0.001 4.168 4.170 -0.002 0.000 0.250 104 I C 0.651 176.908 176.117 0.233 0.000 1.112 104 I CA 0.917 62.403 61.300 0.310 0.000 1.438 104 I CB -0.096 38.137 38.000 0.389 0.000 1.111 104 I HN 0.072 nan 8.210 nan 0.000 0.431 105 L N 1.464 122.816 121.223 0.214 0.000 2.490 105 L HA 0.256 4.595 4.340 -0.002 0.000 0.256 105 L C -1.806 175.130 176.870 0.111 0.000 1.089 105 L CA -1.119 53.842 54.840 0.202 0.000 0.916 105 L CB 1.835 44.081 42.059 0.311 0.000 1.188 105 L HN -0.140 nan 8.230 nan 0.000 0.476 106 P HA -0.142 nan 4.420 nan 0.000 0.219 106 P C 0.860 178.151 177.300 -0.015 0.000 1.146 106 P CA 1.341 64.458 63.100 0.029 0.000 0.808 106 P CB 0.233 31.951 31.700 0.030 0.000 0.779 107 K N -2.294 118.101 120.400 -0.009 0.000 2.358 107 K HA 0.283 4.601 4.320 -0.002 0.000 0.197 107 K C 1.158 177.709 176.600 -0.082 0.000 1.025 107 K CA 0.593 56.852 56.287 -0.046 0.000 1.104 107 K CB -0.002 32.486 32.500 -0.020 0.000 0.855 107 K HN 0.079 nan 8.250 nan 0.000 0.531 108 G N 2.179 110.939 108.800 -0.065 0.000 2.159 108 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.256 108 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.256 108 G C 0.259 175.271 174.900 0.186 0.000 0.977 108 G CA 0.846 45.886 45.100 -0.102 0.000 0.652 108 G HN 0.423 nan 8.290 nan 0.000 0.531 109 T N -3.543 111.104 114.554 0.155 0.000 2.901 109 T HA 0.693 5.041 4.350 -0.002 0.000 0.293 109 T C 0.926 175.659 174.700 0.056 0.000 1.084 109 T CA 0.188 62.364 62.100 0.126 0.000 1.008 109 T CB 2.259 71.150 68.868 0.039 0.000 1.170 109 T HN 0.157 nan 8.240 nan 0.000 0.509 110 K N 0.533 120.767 120.400 -0.278 0.000 2.063 110 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 110 K C 2.124 178.624 176.600 -0.166 0.000 1.048 110 K CA 1.909 57.871 56.287 -0.542 0.000 0.928 110 K CB -0.188 31.660 32.500 -1.087 0.000 0.713 110 K HN 0.818 nan 8.250 nan 0.000 0.442 111 E N -0.125 120.004 120.200 -0.118 0.000 2.085 111 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 111 E C 1.789 178.381 176.600 -0.013 0.000 0.994 111 E CA 1.726 58.094 56.400 -0.053 0.000 0.801 111 E CB -0.452 29.226 29.700 -0.038 0.000 0.743 111 E HN 0.432 nan 8.360 nan 0.000 0.453 112 G N 0.699 109.502 108.800 0.006 0.000 2.534 112 G HA2 0.227 4.185 3.960 -0.002 0.000 0.217 112 G HA3 0.227 4.185 3.960 -0.002 0.000 0.217 112 G C 0.769 175.697 174.900 0.048 0.000 1.128 112 G CA 0.513 45.628 45.100 0.025 0.000 0.784 112 G HN 0.721 nan 8.290 nan 0.000 0.542 113 G N -0.814 108.029 108.800 0.071 0.000 2.690 113 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.686 113 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.686 113 G C -0.385 174.595 174.900 0.133 0.000 1.277 113 G CA -0.535 44.621 45.100 0.094 0.000 0.799 113 G HN 0.448 nan 8.290 nan 0.000 0.613 114 I N 0.864 121.518 120.570 0.141 0.000 2.474 114 I HA 0.196 4.364 4.170 -0.002 0.000 0.287 114 I C 0.605 176.793 176.117 0.118 0.000 1.048 114 I CA -0.619 60.768 61.300 0.144 0.000 1.383 114 I CB 1.330 39.404 38.000 0.123 0.000 1.412 114 I HN 0.519 nan 8.210 nan 0.000 0.531 115 N N 8.532 127.312 118.700 0.134 0.000 2.437 115 N HA 0.236 4.975 4.740 -0.002 0.000 0.243 115 N C -1.671 173.920 175.510 0.135 0.000 1.041 115 N CA -2.247 50.876 53.050 0.121 0.000 0.940 115 N CB 1.068 39.630 38.487 0.124 0.000 1.133 115 N HN 0.252 nan 8.380 nan 0.000 0.506 116 P HA -0.085 nan 4.420 nan 0.000 0.218 116 P C 0.168 177.547 177.300 0.133 0.000 1.149 116 P CA 1.032 64.198 63.100 0.110 0.000 0.817 116 P CB 0.504 32.252 31.700 0.081 0.000 0.785 117 D N -0.197 120.280 120.400 0.130 0.000 2.219 117 D HA -0.058 4.581 4.640 -0.002 0.000 0.205 117 D C 2.284 178.708 176.300 0.207 0.000 0.970 117 D CA 1.361 55.451 54.000 0.149 0.000 0.851 117 D CB -0.849 40.032 40.800 0.135 0.000 0.943 117 D HN 0.201 nan 8.370 nan 0.000 0.488 118 G N 1.259 110.197 108.800 0.229 0.000 2.404 118 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.215 118 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.215 118 G C 1.621 176.793 174.900 0.453 0.000 1.174 118 G CA 0.140 45.439 45.100 0.331 0.000 0.780 118 G HN 0.155 nan 8.290 nan 0.000 0.537 119 I N 1.412 122.222 120.570 0.400 0.000 2.163 119 I HA -0.166 4.002 4.170 -0.002 0.000 0.243 119 I C 2.562 178.927 176.117 0.413 0.000 1.085 119 I CA 1.655 63.236 61.300 0.469 0.000 1.347 119 I CB -0.889 37.246 38.000 0.226 0.000 1.044 119 I HN 0.280 nan 8.210 nan 0.000 0.408 120 K N 0.328 120.874 120.400 0.244 0.000 2.097 120 K HA -0.262 4.057 4.320 -0.002 0.000 0.206 120 K C 2.477 179.115 176.600 0.064 0.000 1.049 120 K CA 1.414 57.791 56.287 0.150 0.000 0.933 120 K CB -0.407 32.158 32.500 0.108 0.000 0.717 120 K HN 0.190 nan 8.250 nan 0.000 0.442 121 Y N 0.596 120.824 120.300 -0.121 0.000 2.097 121 Y HA -0.283 4.266 4.550 -0.002 0.000 0.282 121 Y C 1.620 177.213 175.900 -0.512 0.000 1.152 121 Y CA 1.851 59.689 58.100 -0.437 0.000 1.136 121 Y CB -0.600 37.547 38.460 -0.521 0.000 0.975 121 Y HN 0.095 nan 8.280 nan 0.000 0.498 122 Y N -0.319 119.819 120.300 -0.270 0.000 2.314 122 Y HA -0.102 4.447 4.550 -0.002 0.000 0.293 122 Y C 2.686 178.357 175.900 -0.382 0.000 1.129 122 Y CA 1.482 59.277 58.100 -0.509 0.000 1.201 122 Y CB -0.685 37.488 38.460 -0.479 0.000 0.999 122 Y HN 0.021 nan 8.280 nan 0.000 0.541 123 R N 0.970 121.537 120.500 0.111 0.000 2.083 123 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 123 R C 1.757 178.047 176.300 -0.018 0.000 1.137 123 R CA 1.893 58.100 56.100 0.179 0.000 0.951 123 R CB -0.498 29.962 30.300 0.266 0.000 0.851 123 R HN 0.222 nan 8.270 nan 0.000 0.434 124 N N 0.044 118.660 118.700 -0.140 0.000 2.188 124 N HA -0.132 4.606 4.740 -0.002 0.000 0.184 124 N C 1.492 176.876 175.510 -0.210 0.000 1.018 124 N CA 1.141 54.102 53.050 -0.148 0.000 0.858 124 N CB -0.368 38.020 38.487 -0.165 0.000 0.989 124 N HN 0.196 nan 8.380 nan 0.000 0.426 125 L N 1.025 121.926 121.223 -0.537 0.000 2.017 125 L HA 0.033 4.371 4.340 -0.002 0.000 0.208 125 L C 1.879 178.617 176.870 -0.220 0.000 1.073 125 L CA 1.326 55.878 54.840 -0.480 0.000 0.745 125 L CB -0.558 40.957 42.059 -0.907 0.000 0.894 125 L HN 0.071 nan 8.230 nan 0.000 0.432 126 I N -0.061 120.400 120.570 -0.183 0.000 2.179 126 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 126 I C 2.116 178.236 176.117 0.004 0.000 1.088 126 I CA 1.208 62.486 61.300 -0.036 0.000 1.357 126 I CB -0.523 37.474 38.000 -0.004 0.000 1.051 126 I HN 0.376 nan 8.210 nan 0.000 0.409 127 N N 0.611 119.314 118.700 0.006 0.000 2.120 127 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 127 N C 1.786 177.311 175.510 0.025 0.000 1.024 127 N CA 1.125 54.191 53.050 0.027 0.000 0.852 127 N CB -0.423 38.085 38.487 0.035 0.000 1.003 127 N HN 0.177 nan 8.380 nan 0.000 0.424 128 L N 1.208 122.447 121.223 0.027 0.000 2.046 128 L HA -0.016 4.322 4.340 -0.002 0.000 0.208 128 L C 2.035 178.916 176.870 0.017 0.000 1.077 128 L CA 1.204 56.062 54.840 0.030 0.000 0.747 128 L CB -0.700 41.401 42.059 0.069 0.000 0.896 128 L HN 0.113 nan 8.230 nan 0.000 0.432 129 L N -1.456 119.781 121.223 0.024 0.000 2.012 129 L HA -0.263 4.075 4.340 -0.002 0.000 0.210 129 L C 2.481 179.377 176.870 0.044 0.000 1.073 129 L CA 1.399 56.265 54.840 0.043 0.000 0.748 129 L CB -0.537 41.580 42.059 0.097 0.000 0.891 129 L HN 0.274 nan 8.230 nan 0.000 0.431 130 L N -0.270 120.977 121.223 0.040 0.000 2.093 130 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 130 L C 2.646 179.533 176.870 0.027 0.000 1.085 130 L CA 1.291 56.152 54.840 0.036 0.000 0.755 130 L CB -0.532 41.547 42.059 0.033 0.000 0.904 130 L HN 0.429 nan 8.230 nan 0.000 0.435 131 E N -0.495 119.717 120.200 0.021 0.000 2.418 131 E HA -0.180 4.168 4.350 -0.002 0.000 0.197 131 E C 0.985 177.590 176.600 0.008 0.000 1.026 131 E CA 1.010 57.419 56.400 0.014 0.000 0.862 131 E CB -0.304 29.403 29.700 0.011 0.000 0.799 131 E HN 0.501 nan 8.360 nan 0.000 0.518 132 N N 0.258 118.963 118.700 0.007 0.000 2.322 132 N HA 0.134 4.872 4.740 -0.002 0.000 0.194 132 N C 0.465 175.982 175.510 0.011 0.000 1.126 132 N CA 0.581 53.632 53.050 0.001 0.000 0.845 132 N CB 1.153 39.633 38.487 -0.011 0.000 0.976 132 N HN 0.342 nan 8.380 nan 0.000 0.475 133 G N 0.803 109.617 108.800 0.022 0.000 2.176 133 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.252 133 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.252 133 G C -0.206 174.723 174.900 0.048 0.000 1.024 133 G CA -0.073 45.046 45.100 0.032 0.000 0.755 133 G HN 0.291 nan 8.290 nan 0.000 0.507 134 I N 0.046 120.652 120.570 0.060 0.000 2.362 134 I HA 0.390 4.559 4.170 -0.002 0.000 0.289 134 I C 0.159 176.352 176.117 0.127 0.000 0.994 134 I CA -0.986 60.371 61.300 0.096 0.000 1.158 134 I CB 1.744 39.801 38.000 0.094 0.000 1.315 134 I HN 0.066 nan 8.210 nan 0.000 0.451 135 E N 9.175 129.471 120.200 0.160 0.000 2.223 135 E HA 0.264 4.613 4.350 -0.002 0.000 0.282 135 E C -2.354 174.388 176.600 0.237 0.000 1.046 135 E CA -1.925 54.571 56.400 0.160 0.000 0.857 135 E CB 0.762 30.576 29.700 0.189 0.000 1.055 135 E HN 0.162 nan 8.360 nan 0.000 0.409 136 P HA 0.054 nan 4.420 nan 0.000 0.282 136 P C -1.224 175.985 177.300 -0.150 0.000 1.262 136 P CA -0.085 63.073 63.100 0.097 0.000 0.773 136 P CB 0.277 32.013 31.700 0.059 0.000 0.879 137 Y N 2.031 122.130 120.300 -0.336 0.000 2.402 137 Y HA 0.270 4.819 4.550 -0.002 0.000 0.332 137 Y C 0.267 175.719 175.900 -0.746 0.000 0.960 137 Y CA -0.701 57.094 58.100 -0.508 0.000 1.228 137 Y CB 1.360 39.524 38.460 -0.494 0.000 1.120 137 Y HN 0.074 nan 8.280 nan 0.000 0.491 138 V N 3.569 123.034 119.914 -0.750 0.000 2.370 138 V HA 0.308 4.427 4.120 -0.002 0.000 0.283 138 V C 0.063 175.869 176.094 -0.481 0.000 1.023 138 V CA -0.795 60.961 62.300 -0.907 0.000 0.857 138 V CB 1.395 32.574 31.823 -1.074 0.000 0.985 138 V HN 0.702 nan 8.190 nan 0.000 0.443 139 T N 6.473 120.767 114.554 -0.433 0.000 2.729 139 T HA 0.402 4.750 4.350 -0.002 0.000 0.296 139 T C 1.383 175.978 174.700 -0.175 0.000 0.928 139 T CA -0.107 61.855 62.100 -0.230 0.000 1.045 139 T CB 0.937 69.707 68.868 -0.163 0.000 0.902 139 T HN 0.427 nan 8.240 nan 0.000 0.500 140 I N 1.708 122.191 120.570 -0.146 0.000 2.286 140 I HA 0.040 4.209 4.170 -0.002 0.000 0.245 140 I C 0.564 176.697 176.117 0.027 0.000 1.104 140 I CA 1.162 62.319 61.300 -0.239 0.000 1.397 140 I CB 0.116 37.800 38.000 -0.525 0.000 1.072 140 I HN 0.474 nan 8.210 nan 0.000 0.417 141 F N 0.150 120.010 119.950 -0.150 0.000 2.496 141 F HA 0.360 4.886 4.527 -0.002 0.000 0.341 141 F C -0.141 175.641 175.800 -0.030 0.000 1.134 141 F CA -0.774 57.225 58.000 -0.001 0.000 0.968 141 F CB 0.653 39.562 39.000 -0.151 0.000 1.205 141 F HN -0.080 nan 8.300 nan 0.000 0.436 142 H N 6.517 125.229 119.070 -0.596 0.000 2.429 142 H HA 0.231 4.786 4.556 -0.002 0.000 0.237 142 H C -0.766 174.082 175.328 -0.800 0.000 1.378 142 H CA -0.054 55.550 56.048 -0.738 0.000 1.170 142 H CB 0.036 29.511 29.762 -0.479 0.000 1.671 142 H HN 0.761 nan 8.280 nan 0.000 0.541 143 W N 0.034 120.467 121.300 -1.445 0.000 1.432 143 W HA -0.217 4.442 4.660 -0.003 0.000 0.247 143 W C -0.688 175.776 176.519 -0.092 0.000 1.009 143 W CA 0.628 57.497 57.345 -0.793 0.000 0.410 143 W CB -2.175 27.086 29.460 -0.331 0.000 2.021 143 W HN 0.559 nan 8.180 nan 0.000 1.167 144 D N 0.924 121.366 120.400 0.070 0.000 2.518 144 D HA 0.440 5.079 4.640 -0.002 0.000 0.230 144 D C 0.197 176.823 176.300 0.544 0.000 1.138 144 D CA -0.313 53.929 54.000 0.403 0.000 0.964 144 D CB 0.321 41.325 40.800 0.340 0.000 1.011 144 D HN -0.126 nan 8.370 nan 0.000 0.517 145 V N 2.440 122.712 119.914 0.597 0.000 2.555 145 V HA 0.211 4.329 4.120 -0.002 0.000 0.286 145 V C -1.963 174.109 176.094 -0.037 0.000 1.044 145 V CA -1.543 60.953 62.300 0.326 0.000 1.026 145 V CB 0.939 32.971 31.823 0.348 0.000 0.981 145 V HN 0.341 nan 8.190 nan 0.000 0.480 146 P HA 0.020 nan 4.420 nan 0.000 0.263 146 P C 0.401 177.547 177.300 -0.257 0.000 1.195 146 P CA 0.177 63.075 63.100 -0.337 0.000 0.762 146 P CB 0.517 31.871 31.700 -0.576 0.000 0.799 147 Q N 5.011 124.725 119.800 -0.144 0.000 2.226 147 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 147 Q C 1.865 177.729 176.000 -0.226 0.000 0.975 147 Q CA 2.135 57.836 55.803 -0.170 0.000 0.866 147 Q CB -0.985 27.672 28.738 -0.135 0.000 0.915 147 Q HN 0.497 nan 8.270 nan 0.000 0.440 148 A N 0.064 122.757 122.820 -0.211 0.000 1.940 148 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 148 A C 1.990 179.384 177.584 -0.318 0.000 1.176 148 A CA 1.477 53.384 52.037 -0.217 0.000 0.631 148 A CB -0.636 18.265 19.000 -0.166 0.000 0.814 148 A HN 0.469 nan 8.150 nan 0.000 0.446 149 L N -0.817 120.152 121.223 -0.422 0.000 2.179 149 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 149 L C 2.477 178.933 176.870 -0.689 0.000 1.096 149 L CA 0.795 55.224 54.840 -0.684 0.000 0.779 149 L CB -0.594 41.064 42.059 -0.668 0.000 0.922 149 L HN 0.351 nan 8.230 nan 0.000 0.443 150 E N 0.655 120.613 120.200 -0.403 0.000 2.077 150 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 150 E C 1.951 178.393 176.600 -0.264 0.000 0.989 150 E CA 1.304 57.544 56.400 -0.267 0.000 0.800 150 E CB -0.013 29.579 29.700 -0.180 0.000 0.746 150 E HN 0.575 nan 8.360 nan 0.000 0.452 151 E N 0.388 120.424 120.200 -0.274 0.000 2.158 151 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 151 E C 2.001 178.486 176.600 -0.192 0.000 0.982 151 E CA 0.656 56.930 56.400 -0.209 0.000 0.823 151 E CB 0.131 29.719 29.700 -0.186 0.000 0.766 151 E HN -0.065 nan 8.360 nan 0.000 0.468 152 K N 0.194 120.427 120.400 -0.279 0.000 2.007 152 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 152 K C 1.004 177.546 176.600 -0.097 0.000 1.047 152 K CA 1.454 57.615 56.287 -0.209 0.000 0.937 152 K CB 0.096 32.436 32.500 -0.266 0.000 0.718 152 K HN 0.244 nan 8.250 nan 0.000 0.438 153 Y N -3.979 116.276 120.300 -0.074 0.000 2.890 153 Y HA 0.439 4.988 4.550 -0.002 0.000 0.266 153 Y C 0.526 176.380 175.900 -0.077 0.000 1.090 153 Y CA -0.485 57.572 58.100 -0.071 0.000 1.258 153 Y CB 0.188 38.609 38.460 -0.066 0.000 1.346 153 Y HN 0.116 nan 8.280 nan 0.000 0.578 154 G N 0.185 108.950 108.800 -0.058 0.000 2.141 154 G HA2 0.096 4.055 3.960 -0.002 0.000 0.242 154 G HA3 0.096 4.055 3.960 -0.002 0.000 0.242 154 G C 1.320 176.240 174.900 0.033 0.000 0.982 154 G CA 0.491 45.582 45.100 -0.016 0.000 0.662 154 G HN 1.612 nan 8.290 nan 0.000 0.527 155 G N -0.244 108.524 108.800 -0.053 0.000 2.596 155 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.304 155 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.304 155 G C 0.833 175.797 174.900 0.107 0.000 1.189 155 G CA 0.901 45.998 45.100 -0.004 0.000 0.986 155 G HN 1.008 nan 8.290 nan 0.000 0.548 156 F N 1.405 121.520 119.950 0.274 0.000 2.699 156 F HA 0.265 4.791 4.527 -0.003 0.000 0.298 156 F C 2.596 178.447 175.800 0.085 0.000 1.154 156 F CA 0.953 59.093 58.000 0.235 0.000 1.457 156 F CB -0.110 39.095 39.000 0.342 0.000 1.106 156 F HN 0.185 nan 8.300 nan 0.000 0.585 157 L N -0.606 120.670 121.223 0.088 0.000 2.552 157 L HA -0.083 4.255 4.340 -0.002 0.000 0.227 157 L C 0.510 177.363 176.870 -0.029 0.000 1.146 157 L CA 0.096 54.889 54.840 -0.077 0.000 0.858 157 L CB -0.654 41.291 42.059 -0.190 0.000 0.969 157 L HN -0.052 nan 8.230 nan 0.000 0.451 158 D N 1.602 122.024 120.400 0.036 0.000 2.660 158 D HA -0.138 4.501 4.640 -0.002 0.000 0.253 158 D C 1.079 177.244 176.300 -0.223 0.000 1.256 158 D CA 0.660 54.626 54.000 -0.056 0.000 0.914 158 D CB 0.605 41.308 40.800 -0.162 0.000 1.137 158 D HN 0.130 nan 8.370 nan 0.000 0.542 159 K N 1.845 122.115 120.400 -0.217 0.000 2.439 159 K HA -0.089 4.230 4.320 -0.002 0.000 0.197 159 K C 1.886 178.263 176.600 -0.371 0.000 1.041 159 K CA 0.855 56.949 56.287 -0.321 0.000 0.970 159 K CB 0.012 32.414 32.500 -0.163 0.000 0.773 159 K HN 0.482 nan 8.250 nan 0.000 0.479 160 S N 0.043 115.588 115.700 -0.259 0.000 2.453 160 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 160 S C 0.492 175.053 174.600 -0.065 0.000 1.005 160 S CA 0.314 58.425 58.200 -0.149 0.000 0.949 160 S CB -0.352 62.772 63.200 -0.126 0.000 0.774 160 S HN 0.335 nan 8.310 nan 0.000 0.510 161 H N 0.396 119.473 119.070 0.012 0.000 2.776 161 H HA -0.119 4.436 4.556 -0.002 0.000 0.300 161 H C 0.719 176.074 175.328 0.045 0.000 1.161 161 H CA 1.476 57.566 56.048 0.070 0.000 1.147 161 H CB -1.486 28.358 29.762 0.138 0.000 1.366 161 H HN 0.670 nan 8.280 nan 0.000 0.397 162 K N -1.307 119.116 120.400 0.039 0.000 2.763 162 K HA 0.146 4.464 4.320 -0.002 0.000 0.207 162 K C 1.903 178.464 176.600 -0.065 0.000 1.532 162 K CA 0.484 56.779 56.287 0.014 0.000 1.059 162 K CB 0.446 32.946 32.500 -0.000 0.000 1.854 162 K HN 0.014 nan 8.250 nan 0.000 0.497 163 S N 1.777 117.337 115.700 -0.233 0.000 2.353 163 S HA -0.173 4.296 4.470 -0.002 0.000 0.222 163 S C 1.822 176.253 174.600 -0.281 0.000 1.035 163 S CA 1.681 59.661 58.200 -0.366 0.000 1.025 163 S CB -0.286 62.421 63.200 -0.822 0.000 0.902 163 S HN 0.346 nan 8.310 nan 0.000 0.440 164 I N 1.730 122.079 120.570 -0.368 0.000 2.361 164 I HA -0.102 4.067 4.170 -0.002 0.000 0.251 164 I C 1.950 178.146 176.117 0.132 0.000 1.133 164 I CA 0.973 62.246 61.300 -0.044 0.000 1.413 164 I CB -0.317 37.608 38.000 -0.124 0.000 1.073 164 I HN 0.069 nan 8.210 nan 0.000 0.424 165 V N 0.403 120.393 119.914 0.126 0.000 2.307 165 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 165 V C 2.371 178.601 176.094 0.227 0.000 1.045 165 V CA 2.075 64.503 62.300 0.214 0.000 1.024 165 V CB -0.830 31.101 31.823 0.180 0.000 0.651 165 V HN 0.429 nan 8.190 nan 0.000 0.449 166 E N -0.026 120.269 120.200 0.159 0.000 2.110 166 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 166 E C 1.946 178.683 176.600 0.229 0.000 0.988 166 E CA 1.446 57.942 56.400 0.161 0.000 0.804 166 E CB -0.153 29.606 29.700 0.098 0.000 0.745 166 E HN 0.583 nan 8.360 nan 0.000 0.458 167 D N -0.194 120.375 120.400 0.282 0.000 2.123 167 D HA -0.139 4.499 4.640 -0.002 0.000 0.200 167 D C 1.684 178.278 176.300 0.489 0.000 0.976 167 D CA 0.781 55.035 54.000 0.423 0.000 0.831 167 D CB -0.275 40.817 40.800 0.486 0.000 0.974 167 D HN 0.187 nan 8.370 nan 0.000 0.469 168 Y N 1.583 122.066 120.300 0.306 0.000 2.200 168 Y HA -0.195 4.353 4.550 -0.003 0.000 0.290 168 Y C 2.262 178.123 175.900 -0.064 0.000 1.137 168 Y CA 1.645 59.751 58.100 0.010 0.000 1.163 168 Y CB -0.301 38.232 38.460 0.122 0.000 0.988 168 Y HN -0.138 nan 8.280 nan 0.000 0.518 169 T N -0.262 114.351 114.554 0.100 0.000 2.821 169 T HA -0.221 4.127 4.350 -0.002 0.000 0.267 169 T C 1.425 176.041 174.700 -0.140 0.000 1.046 169 T CA 1.597 63.684 62.100 -0.023 0.000 1.139 169 T CB -0.691 68.256 68.868 0.132 0.000 0.871 169 T HN 0.554 nan 8.240 nan 0.000 0.454 170 Y N 1.186 121.434 120.300 -0.088 0.000 2.224 170 Y HA -0.110 4.438 4.550 -0.003 0.000 0.289 170 Y C 1.987 177.787 175.900 -0.166 0.000 1.146 170 Y CA 0.817 58.872 58.100 -0.075 0.000 1.182 170 Y CB -0.514 37.966 38.460 0.034 0.000 0.983 170 Y HN 0.213 nan 8.280 nan 0.000 0.524 171 F N 0.784 120.423 119.950 -0.519 0.000 2.095 171 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 171 F C 2.279 177.489 175.800 -0.983 0.000 1.104 171 F CA 1.527 59.050 58.000 -0.795 0.000 1.232 171 F CB -1.216 37.022 39.000 -1.270 0.000 0.987 171 F HN 0.071 nan 8.300 nan 0.000 0.475 172 A N 0.402 122.414 122.820 -1.347 0.000 1.902 172 A HA -0.244 4.074 4.320 -0.002 0.000 0.217 172 A C 2.378 178.960 177.584 -1.670 0.000 1.181 172 A CA 1.903 52.920 52.037 -1.700 0.000 0.623 172 A CB -0.916 17.233 19.000 -1.419 0.000 0.818 172 A HN 0.510 nan 8.150 nan 0.000 0.443 173 K N -0.242 119.568 120.400 -0.982 0.000 2.057 173 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 173 K C 1.738 177.930 176.600 -0.679 0.000 1.049 173 K CA 1.668 57.562 56.287 -0.654 0.000 0.931 173 K CB -0.281 32.022 32.500 -0.328 0.000 0.714 173 K HN 0.210 nan 8.250 nan 0.000 0.440 174 V N 0.963 120.423 119.914 -0.758 0.000 2.343 174 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 174 V C 2.529 178.312 176.094 -0.519 0.000 1.051 174 V CA 1.752 63.717 62.300 -0.559 0.000 1.036 174 V CB -0.488 31.062 31.823 -0.455 0.000 0.654 174 V HN 0.539 nan 8.190 nan 0.000 0.451 175 C N -0.250 118.661 119.300 -0.649 0.000 2.413 175 C HA -0.152 4.306 4.460 -0.002 0.000 0.276 175 C C 2.531 177.325 174.990 -0.328 0.000 1.236 175 C CA 0.769 59.532 59.018 -0.425 0.000 1.735 175 C CB -1.276 26.012 27.740 -0.755 0.000 2.031 175 C HN 0.535 nan 8.230 nan 0.000 0.474 176 F N 1.286 120.814 119.950 -0.703 0.000 2.146 176 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 176 F C 2.215 177.754 175.800 -0.435 0.000 1.096 176 F CA 1.174 58.733 58.000 -0.735 0.000 1.275 176 F CB -1.379 36.745 39.000 -1.461 0.000 1.008 176 F HN 0.233 nan 8.300 nan 0.000 0.480 177 D N -0.023 120.232 120.400 -0.240 0.000 2.117 177 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 177 D C 1.718 177.943 176.300 -0.124 0.000 0.987 177 D CA 1.327 55.287 54.000 -0.066 0.000 0.829 177 D CB -0.476 40.269 40.800 -0.093 0.000 0.961 177 D HN 0.292 nan 8.370 nan 0.000 0.460 178 N N -1.364 117.125 118.700 -0.351 0.000 2.392 178 N HA 0.054 4.793 4.740 -0.002 0.000 0.177 178 N C 0.441 175.617 175.510 -0.556 0.000 1.066 178 N CA 0.301 53.012 53.050 -0.564 0.000 0.895 178 N CB 0.338 38.265 38.487 -0.933 0.000 0.988 178 N HN 0.087 nan 8.380 nan 0.000 0.457 179 F N -2.188 117.862 119.950 0.166 0.000 2.871 179 F HA 0.438 4.963 4.527 -0.002 0.000 0.344 179 F C 2.006 177.974 175.800 0.280 0.000 1.078 179 F CA -0.565 57.564 58.000 0.215 0.000 1.149 179 F CB -0.286 38.871 39.000 0.261 0.000 1.087 179 F HN -0.101 nan 8.300 nan 0.000 0.557 180 G N 0.825 109.900 108.800 0.459 0.000 2.471 180 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 180 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 180 G C 1.366 176.452 174.900 0.309 0.000 1.125 180 G CA 1.173 46.576 45.100 0.506 0.000 0.775 180 G HN 0.399 nan 8.290 nan 0.000 0.548 181 D N 0.622 121.153 120.400 0.219 0.000 2.264 181 D HA -0.064 4.575 4.640 -0.002 0.000 0.208 181 D C 1.789 178.160 176.300 0.118 0.000 0.966 181 D CA 0.796 54.883 54.000 0.145 0.000 0.864 181 D CB -0.039 40.827 40.800 0.111 0.000 0.933 181 D HN 0.172 nan 8.370 nan 0.000 0.499 182 K N 0.044 120.524 120.400 0.133 0.000 2.365 182 K HA 0.196 4.515 4.320 -0.002 0.000 0.195 182 K C 0.388 176.991 176.600 0.005 0.000 1.079 182 K CA -0.035 56.298 56.287 0.076 0.000 0.979 182 K CB 1.060 33.616 32.500 0.094 0.000 0.929 182 K HN 0.068 nan 8.250 nan 0.000 0.523 183 V N 3.438 123.343 119.914 -0.016 0.000 2.432 183 V HA 0.174 4.293 4.120 -0.002 0.000 0.275 183 V C 0.855 176.810 176.094 -0.233 0.000 1.043 183 V CA -0.068 62.058 62.300 -0.289 0.000 0.925 183 V CB 1.248 32.645 31.823 -0.711 0.000 0.985 183 V HN 0.158 nan 8.190 nan 0.000 0.466 184 K N 2.992 123.205 120.400 -0.312 0.000 2.374 184 K HA 0.324 4.643 4.320 -0.002 0.000 0.202 184 K C -0.118 176.282 176.600 -0.333 0.000 1.040 184 K CA -0.093 56.078 56.287 -0.193 0.000 1.085 184 K CB 0.480 32.901 32.500 -0.130 0.000 0.873 184 K HN 0.540 nan 8.250 nan 0.000 0.539 185 N N 0.471 118.779 118.700 -0.654 0.000 2.533 185 N HA 0.179 4.918 4.740 -0.002 0.000 0.289 185 N C -1.722 173.344 175.510 -0.741 0.000 1.103 185 N CA -0.323 52.302 53.050 -0.709 0.000 0.877 185 N CB 1.124 38.863 38.487 -1.246 0.000 1.419 185 N HN 0.026 nan 8.380 nan 0.000 0.517 186 W N 2.414 123.505 121.300 -0.348 0.000 2.702 186 W HA 0.568 5.227 4.660 -0.002 0.000 0.331 186 W C -0.330 176.039 176.519 -0.249 0.000 1.049 186 W CA -0.664 56.494 57.345 -0.312 0.000 1.230 186 W CB 1.583 30.836 29.460 -0.344 0.000 1.408 186 W HN 0.160 nan 8.180 nan 0.000 0.492 187 L N 3.152 124.388 121.223 0.022 0.000 2.343 187 L HA 0.308 4.646 4.340 -0.002 0.000 0.278 187 L C 1.362 178.222 176.870 -0.017 0.000 0.996 187 L CA -0.493 54.330 54.840 -0.029 0.000 0.831 187 L CB 1.782 43.766 42.059 -0.126 0.000 1.232 187 L HN 0.662 nan 8.230 nan 0.000 0.413 188 T N -0.322 114.264 114.554 0.054 0.000 2.708 188 T HA 0.007 4.355 4.350 -0.002 0.000 0.266 188 T C 0.405 174.950 174.700 -0.258 0.000 1.037 188 T CA 1.145 63.258 62.100 0.022 0.000 1.146 188 T CB -0.079 69.008 68.868 0.367 0.000 0.865 188 T HN 0.144 nan 8.240 nan 0.000 0.435 189 F N 1.072 120.999 119.950 -0.039 0.000 2.588 189 F HA 0.567 5.092 4.527 -0.003 0.000 0.310 189 F C -0.292 175.367 175.800 -0.235 0.000 1.082 189 F CA -1.513 56.427 58.000 -0.099 0.000 0.929 189 F CB 1.957 40.821 39.000 -0.227 0.000 1.254 189 F HN 0.008 nan 8.300 nan 0.000 0.455 190 N N 1.144 119.788 118.700 -0.093 0.000 2.408 190 N HA 0.310 5.048 4.740 -0.002 0.000 0.280 190 N C -1.341 174.095 175.510 -0.123 0.000 1.002 190 N CA -0.278 52.581 53.050 -0.318 0.000 0.907 190 N CB 0.698 38.648 38.487 -0.896 0.000 1.161 190 N HN 0.522 nan 8.380 nan 0.000 0.488 191 D N 2.883 123.207 120.400 -0.127 0.000 2.740 191 D HA -0.143 4.496 4.640 -0.002 0.000 0.231 191 D C -1.621 174.593 176.300 -0.142 0.000 1.194 191 D CA 0.221 54.201 54.000 -0.034 0.000 0.673 191 D CB -0.350 40.561 40.800 0.184 0.000 0.995 191 D HN 0.578 nan 8.370 nan 0.000 0.411 192 P HA -0.255 nan 4.420 nan 0.000 0.216 192 P C 1.523 178.323 177.300 -0.833 0.000 1.150 192 P CA 1.188 63.770 63.100 -0.863 0.000 0.843 192 P CB 0.339 30.958 31.700 -1.801 0.000 0.787 193 Q N -0.075 119.362 119.800 -0.605 0.000 2.016 193 Q HA -0.096 4.243 4.340 -0.002 0.000 0.200 193 Q C 2.081 177.902 176.000 -0.298 0.000 0.978 193 Q CA 2.056 57.675 55.803 -0.307 0.000 0.833 193 Q CB -1.099 27.657 28.738 0.029 0.000 0.895 193 Q HN 0.146 nan 8.270 nan 0.000 0.427 194 T N 1.300 115.626 114.554 -0.380 0.000 2.720 194 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 194 T C 1.489 175.749 174.700 -0.733 0.000 1.037 194 T CA 1.473 63.139 62.100 -0.723 0.000 1.144 194 T CB -0.539 67.924 68.868 -0.676 0.000 0.864 194 T HN 0.354 nan 8.240 nan 0.000 0.444 195 F N 2.511 122.025 119.950 -0.727 0.000 2.102 195 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 195 F C 2.653 178.206 175.800 -0.412 0.000 1.105 195 F CA 1.962 59.509 58.000 -0.756 0.000 1.239 195 F CB -0.851 37.725 39.000 -0.706 0.000 0.991 195 F HN 0.239 nan 8.300 nan 0.000 0.474 196 T N -2.767 111.614 114.554 -0.289 0.000 2.812 196 T HA -0.111 4.237 4.350 -0.002 0.000 0.264 196 T C 2.158 176.791 174.700 -0.112 0.000 1.042 196 T CA 1.401 63.421 62.100 -0.133 0.000 1.140 196 T CB -0.895 68.012 68.868 0.065 0.000 0.870 196 T HN 0.249 nan 8.240 nan 0.000 0.445 197 S N 0.808 116.449 115.700 -0.099 0.000 2.368 197 S HA 0.153 4.622 4.470 -0.002 0.000 0.224 197 S C 1.590 176.184 174.600 -0.010 0.000 1.029 197 S CA 0.986 59.194 58.200 0.012 0.000 0.988 197 S CB -0.543 62.718 63.200 0.101 0.000 0.838 197 S HN 0.592 nan 8.310 nan 0.000 0.462 198 F N 1.057 120.656 119.950 -0.585 0.000 2.335 198 F HA 0.020 4.546 4.527 -0.002 0.000 0.296 198 F C 2.590 177.963 175.800 -0.712 0.000 1.091 198 F CA 0.104 57.623 58.000 -0.801 0.000 1.399 198 F CB -0.013 38.052 39.000 -1.558 0.000 1.067 198 F HN 0.138 nan 8.300 nan 0.000 0.520 199 S N -0.926 114.400 115.700 -0.623 0.000 2.414 199 S HA -0.117 4.351 4.470 -0.002 0.000 0.227 199 S C 0.653 174.660 174.600 -0.989 0.000 1.022 199 S CA 0.965 58.582 58.200 -0.972 0.000 0.958 199 S CB -0.188 62.013 63.200 -1.665 0.000 0.797 199 S HN 0.371 nan 8.310 nan 0.000 0.493 200 Y N -0.242 119.901 120.300 -0.261 0.000 2.563 200 Y HA 0.451 4.999 4.550 -0.002 0.000 0.250 200 Y C 1.748 177.557 175.900 -0.153 0.000 1.126 200 Y CA -0.444 57.547 58.100 -0.181 0.000 1.231 200 Y CB -0.124 38.249 38.460 -0.144 0.000 1.288 200 Y HN 0.220 nan 8.280 nan 0.000 0.537 201 G N -0.072 108.681 108.800 -0.079 0.000 2.764 201 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.218 201 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.218 201 G C 1.537 176.343 174.900 -0.157 0.000 1.304 201 G CA 0.843 45.885 45.100 -0.096 0.000 0.847 201 G HN 0.252 nan 8.290 nan 0.000 0.610 202 T N -1.891 112.520 114.554 -0.239 0.000 3.067 202 T HA 0.329 4.678 4.350 -0.002 0.000 0.257 202 T C 1.949 176.456 174.700 -0.321 0.000 1.105 202 T CA 1.180 63.089 62.100 -0.319 0.000 1.104 202 T CB 0.007 68.577 68.868 -0.497 0.000 0.925 202 T HN 1.549 nan 8.240 nan 0.000 0.498 203 G N 1.249 109.860 108.800 -0.315 0.000 2.168 203 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.257 203 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.257 203 G C 0.926 175.655 174.900 -0.284 0.000 0.997 203 G CA 0.707 45.634 45.100 -0.288 0.000 0.708 203 G HN 1.334 nan 8.290 nan 0.000 0.520 204 V N -3.943 115.749 119.914 -0.369 0.000 3.041 204 V HA 0.482 4.600 4.120 -0.002 0.000 0.260 204 V C 1.155 177.361 176.094 0.188 0.000 1.105 204 V CA 0.580 62.712 62.300 -0.279 0.000 1.125 204 V CB -0.528 30.822 31.823 -0.788 0.000 0.730 204 V HN 0.202 nan 8.190 nan 0.000 0.479 205 F N 1.231 121.036 119.950 -0.241 0.000 2.483 205 F HA 0.845 5.371 4.527 -0.002 0.000 0.329 205 F C 0.875 175.956 175.800 -1.198 0.000 1.064 205 F CA -1.726 56.045 58.000 -0.382 0.000 0.986 205 F CB 1.232 40.089 39.000 -0.239 0.000 1.218 205 F HN 0.126 nan 8.300 nan 0.000 0.484 206 A N 3.840 125.576 122.820 -1.806 0.000 2.565 206 A HA 0.230 4.548 4.320 -0.002 0.000 0.237 206 A C -1.673 175.338 177.584 -0.955 0.000 1.053 206 A CA -0.588 50.363 52.037 -1.810 0.000 0.755 206 A CB -0.559 17.347 19.000 -1.824 0.000 0.980 206 A HN 0.528 nan 8.150 nan 0.000 0.506 207 P HA 0.150 nan 4.420 nan 0.000 0.255 207 P C 0.632 177.750 177.300 -0.303 0.000 1.248 207 P CA 1.017 63.867 63.100 -0.417 0.000 0.807 207 P CB 0.261 31.884 31.700 -0.129 0.000 1.150 208 G N 0.497 109.018 108.800 -0.465 0.000 2.392 208 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.215 208 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.215 208 G C -0.318 174.559 174.900 -0.038 0.000 1.097 208 G CA -0.717 44.240 45.100 -0.238 0.000 0.840 208 G HN 0.311 nan 8.290 nan 0.000 0.492 209 R N -0.640 119.811 120.500 -0.081 0.000 2.474 209 R HA 0.831 5.169 4.340 -0.002 0.000 0.295 209 R C 0.577 176.865 176.300 -0.020 0.000 0.980 209 R CA 0.103 56.221 56.100 0.031 0.000 0.934 209 R CB 1.591 31.971 30.300 0.132 0.000 1.101 209 R HN 0.914 nan 8.270 nan 0.000 0.469 210 c N -1.479 117.116 118.600 -0.009 0.000 3.295 210 c HA 0.508 5.076 4.570 -0.002 0.000 0.341 210 c C -0.106 173.966 174.090 -0.030 0.000 1.418 210 c CA -1.133 55.170 56.329 -0.043 0.000 1.240 210 c CB 1.321 43.777 42.510 -0.091 0.000 1.562 210 c HN 0.733 nan 8.230 nan 0.000 0.457 211 S N 2.440 118.112 115.700 -0.046 0.000 2.568 211 S HA 0.400 4.868 4.470 -0.002 0.000 0.282 211 S C -2.456 172.119 174.600 -0.041 0.000 1.338 211 S CA 0.086 58.261 58.200 -0.041 0.000 1.045 211 S CB 0.006 63.174 63.200 -0.053 0.000 0.873 211 S HN 0.741 nan 8.310 nan 0.000 0.516 212 P HA 0.099 nan 4.420 nan 0.000 0.263 212 P C 0.952 178.225 177.300 -0.044 0.000 1.175 212 P CA 1.211 64.291 63.100 -0.032 0.000 0.761 212 P CB 0.071 31.756 31.700 -0.025 0.000 0.794 213 G N 1.556 110.328 108.800 -0.047 0.000 2.213 213 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.236 213 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.236 213 G C -0.115 174.746 174.900 -0.066 0.000 0.991 213 G CA -0.352 44.715 45.100 -0.054 0.000 0.629 213 G HN 0.453 nan 8.290 nan 0.000 0.517 214 L N 0.645 121.824 121.223 -0.073 0.000 2.352 214 L HA 0.564 4.902 4.340 -0.002 0.000 0.269 214 L C -0.148 176.665 176.870 -0.096 0.000 1.034 214 L CA -0.918 53.868 54.840 -0.090 0.000 0.806 214 L CB 1.338 43.336 42.059 -0.101 0.000 1.244 214 L HN 0.058 nan 8.230 nan 0.000 0.447 215 D N 1.664 121.997 120.400 -0.111 0.000 2.483 215 D HA 0.301 4.940 4.640 -0.002 0.000 0.220 215 D C -0.648 175.568 176.300 -0.139 0.000 1.173 215 D CA -0.203 53.727 54.000 -0.116 0.000 0.964 215 D CB 0.133 40.865 40.800 -0.113 0.000 1.046 215 D HN 0.589 nan 8.370 nan 0.000 0.517 216 c N 0.487 119.005 118.600 -0.137 0.000 3.340 216 c HA 0.871 5.439 4.570 -0.002 0.000 0.333 216 c C 1.806 175.776 174.090 -0.200 0.000 1.464 216 c CA -0.151 56.087 56.329 -0.152 0.000 1.337 216 c CB 1.110 43.536 42.510 -0.139 0.000 1.740 216 c HN 0.344 nan 8.230 nan 0.000 0.450 217 A N -0.510 122.144 122.820 -0.277 0.000 1.969 217 A HA 0.159 4.478 4.320 -0.002 0.000 0.218 217 A C 0.493 177.590 177.584 -0.811 0.000 1.169 217 A CA 1.248 52.910 52.037 -0.624 0.000 0.635 217 A CB -0.565 17.879 19.000 -0.926 0.000 0.810 217 A HN 0.933 nan 8.150 nan 0.000 0.445 218 Y N -0.782 119.452 120.300 -0.109 0.000 2.681 218 Y HA 0.326 4.875 4.550 -0.002 0.000 0.347 218 Y C -2.404 173.463 175.900 -0.054 0.000 1.029 218 Y CA -2.176 55.888 58.100 -0.061 0.000 1.279 218 Y CB 1.415 39.853 38.460 -0.036 0.000 1.096 218 Y HN 0.135 nan 8.280 nan 0.000 0.580 219 P HA 0.059 nan 4.420 nan 0.000 0.226 219 P C 0.568 177.882 177.300 0.023 0.000 1.758 219 P CA 0.098 63.202 63.100 0.006 0.000 0.896 219 P CB -0.332 31.348 31.700 -0.033 0.000 1.784 220 T N -4.658 109.929 114.554 0.054 0.000 3.145 220 T HA 0.389 4.738 4.350 -0.002 0.000 0.281 220 T C 0.966 175.679 174.700 0.021 0.000 1.003 220 T CA -0.200 61.922 62.100 0.037 0.000 0.901 220 T CB 0.311 69.211 68.868 0.054 0.000 1.112 220 T HN 0.078 nan 8.240 nan 0.000 0.535 221 G N 1.263 110.076 108.800 0.022 0.000 2.829 221 G HA2 0.514 4.473 3.960 -0.002 0.000 0.173 221 G HA3 0.514 4.473 3.960 -0.002 0.000 0.173 221 G C -0.651 174.246 174.900 -0.005 0.000 1.476 221 G CA -0.635 44.472 45.100 0.011 0.000 1.072 221 G HN 0.398 nan 8.290 nan 0.000 0.577 222 N N -1.318 117.377 118.700 -0.008 0.000 2.812 222 N HA 0.113 4.851 4.740 -0.002 0.000 0.262 222 N C 0.394 175.891 175.510 -0.021 0.000 1.241 222 N CA -0.341 52.698 53.050 -0.019 0.000 0.854 222 N CB 1.359 39.834 38.487 -0.018 0.000 1.506 222 N HN 0.108 nan 8.380 nan 0.000 0.576 223 S N 1.837 117.515 115.700 -0.036 0.000 2.507 223 S HA -0.023 4.446 4.470 -0.002 0.000 0.235 223 S C 1.490 176.049 174.600 -0.068 0.000 0.988 223 S CA 0.372 58.540 58.200 -0.054 0.000 0.944 223 S CB 0.216 63.370 63.200 -0.077 0.000 0.762 223 S HN 0.459 nan 8.310 nan 0.000 0.526 224 L N 0.209 121.409 121.223 -0.039 0.000 2.529 224 L HA 0.264 4.603 4.340 -0.002 0.000 0.223 224 L C 1.466 178.384 176.870 0.080 0.000 1.113 224 L CA 0.740 55.580 54.840 -0.000 0.000 0.861 224 L CB -0.076 41.981 42.059 -0.003 0.000 1.012 224 L HN 0.162 nan 8.230 nan 0.000 0.461 225 V N -2.515 117.424 119.914 0.042 0.000 3.103 225 V HA 0.063 4.182 4.120 -0.002 0.000 0.229 225 V C 1.972 178.101 176.094 0.057 0.000 1.304 225 V CA 0.102 62.455 62.300 0.088 0.000 1.298 225 V CB 0.195 32.035 31.823 0.028 0.000 1.093 225 V HN 0.164 nan 8.190 nan 0.000 0.489 226 E N 0.950 121.145 120.200 -0.009 0.000 2.085 226 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 226 E C -0.586 175.986 176.600 -0.046 0.000 0.994 226 E CA 1.947 58.305 56.400 -0.070 0.000 0.801 226 E CB -1.065 28.569 29.700 -0.109 0.000 0.743 226 E HN 0.516 nan 8.360 nan 0.000 0.453 227 P HA -0.170 nan 4.420 nan 0.000 0.215 227 P C 0.828 178.251 177.300 0.205 0.000 1.153 227 P CA 1.273 64.426 63.100 0.088 0.000 0.853 227 P CB -0.103 31.571 31.700 -0.043 0.000 0.788 228 Y N -0.857 119.595 120.300 0.252 0.000 2.263 228 Y HA -0.103 4.446 4.550 -0.002 0.000 0.292 228 Y C 2.490 178.518 175.900 0.214 0.000 1.130 228 Y CA 1.274 59.514 58.100 0.233 0.000 1.179 228 Y CB -1.814 36.602 38.460 -0.073 0.000 0.998 228 Y HN -0.070 nan 8.280 nan 0.000 0.532 229 T N 0.010 114.727 114.554 0.272 0.000 2.708 229 T HA -0.220 4.128 4.350 -0.002 0.000 0.266 229 T C 2.282 177.171 174.700 0.315 0.000 1.037 229 T CA 1.509 63.761 62.100 0.254 0.000 1.146 229 T CB -0.667 68.262 68.868 0.101 0.000 0.865 229 T HN 0.424 nan 8.240 nan 0.000 0.435 230 A N 1.373 124.318 122.820 0.209 0.000 1.902 230 A HA 0.102 4.420 4.320 -0.002 0.000 0.217 230 A C 2.632 180.411 177.584 0.324 0.000 1.181 230 A CA 1.892 54.086 52.037 0.263 0.000 0.623 230 A CB -1.368 17.738 19.000 0.177 0.000 0.818 230 A HN 0.518 nan 8.150 nan 0.000 0.443 231 G N -1.590 107.448 108.800 0.396 0.000 2.422 231 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.218 231 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.218 231 G C 1.502 176.714 174.900 0.519 0.000 1.146 231 G CA 1.391 46.798 45.100 0.513 0.000 0.769 231 G HN 0.710 nan 8.290 nan 0.000 0.547 232 H N 0.776 120.087 119.070 0.402 0.000 2.357 232 H HA 0.011 4.565 4.556 -0.002 0.000 0.301 232 H C 2.590 178.095 175.328 0.294 0.000 1.082 232 H CA 1.687 57.928 56.048 0.323 0.000 1.342 232 H CB 0.037 29.867 29.762 0.113 0.000 1.389 232 H HN 0.186 nan 8.280 nan 0.000 0.511 233 N N 0.163 119.115 118.700 0.419 0.000 2.166 233 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 233 N C 2.065 177.742 175.510 0.277 0.000 1.019 233 N CA 1.249 54.542 53.050 0.407 0.000 0.856 233 N CB -0.179 38.622 38.487 0.524 0.000 0.993 233 N HN 0.423 nan 8.380 nan 0.000 0.426 234 I N 0.907 121.512 120.570 0.058 0.000 2.163 234 I HA -0.259 3.909 4.170 -0.002 0.000 0.243 234 I C 2.022 177.890 176.117 -0.415 0.000 1.085 234 I CA 0.932 61.902 61.300 -0.551 0.000 1.347 234 I CB -0.177 37.240 38.000 -0.973 0.000 1.044 234 I HN 0.068 nan 8.210 nan 0.000 0.408 235 L N -0.067 121.112 121.223 -0.073 0.000 2.093 235 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 235 L C 2.467 179.371 176.870 0.057 0.000 1.085 235 L CA 1.132 55.989 54.840 0.029 0.000 0.755 235 L CB -0.413 41.736 42.059 0.149 0.000 0.904 235 L HN 0.254 nan 8.230 nan 0.000 0.435 236 L N -0.616 120.654 121.223 0.078 0.000 2.083 236 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 236 L C 2.832 179.787 176.870 0.142 0.000 1.083 236 L CA 1.114 56.018 54.840 0.106 0.000 0.752 236 L CB -0.697 41.444 42.059 0.137 0.000 0.899 236 L HN 0.258 nan 8.230 nan 0.000 0.433 237 A N -0.517 122.401 122.820 0.163 0.000 1.873 237 A HA -0.275 4.044 4.320 -0.002 0.000 0.215 237 A C 2.100 179.853 177.584 0.282 0.000 1.186 237 A CA 1.722 53.901 52.037 0.237 0.000 0.616 237 A CB -0.805 18.311 19.000 0.194 0.000 0.823 237 A HN 0.519 nan 8.150 nan 0.000 0.442 238 H N 0.291 119.456 119.070 0.158 0.000 2.289 238 H HA -0.081 4.474 4.556 -0.002 0.000 0.296 238 H C 2.119 177.546 175.328 0.165 0.000 1.091 238 H CA 2.410 58.591 56.048 0.222 0.000 1.274 238 H CB -0.318 29.505 29.762 0.102 0.000 1.364 238 H HN 0.375 nan 8.280 nan 0.000 0.490 239 A N 0.087 122.928 122.820 0.035 0.000 1.902 239 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 239 A C 2.353 179.927 177.584 -0.017 0.000 1.181 239 A CA 1.906 53.922 52.037 -0.036 0.000 0.623 239 A CB -0.558 18.443 19.000 0.003 0.000 0.818 239 A HN 0.570 nan 8.150 nan 0.000 0.443 240 E N -0.117 120.121 120.200 0.064 0.000 2.107 240 E HA 0.027 4.376 4.350 -0.002 0.000 0.191 240 E C 2.063 178.728 176.600 0.108 0.000 0.982 240 E CA 1.303 57.761 56.400 0.097 0.000 0.809 240 E CB -0.377 29.409 29.700 0.144 0.000 0.756 240 E HN 0.483 nan 8.360 nan 0.000 0.459 241 A N -0.165 122.733 122.820 0.131 0.000 1.898 241 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 241 A C 2.418 180.080 177.584 0.129 0.000 1.181 241 A CA 1.445 53.566 52.037 0.140 0.000 0.620 241 A CB -0.607 18.501 19.000 0.179 0.000 0.819 241 A HN 0.187 nan 8.150 nan 0.000 0.442 242 V N 0.414 120.310 119.914 -0.030 0.000 2.427 242 V HA -0.223 3.895 4.120 -0.002 0.000 0.248 242 V C 2.269 178.380 176.094 0.029 0.000 1.051 242 V CA 2.367 64.637 62.300 -0.049 0.000 1.048 242 V CB -0.721 30.972 31.823 -0.217 0.000 0.666 242 V HN 0.701 nan 8.190 nan 0.000 0.456 243 D N -0.100 120.310 120.400 0.017 0.000 2.097 243 D HA -0.188 4.450 4.640 -0.002 0.000 0.195 243 D C 1.989 178.314 176.300 0.042 0.000 0.989 243 D CA 1.266 55.276 54.000 0.018 0.000 0.827 243 D CB -0.109 40.702 40.800 0.019 0.000 0.966 243 D HN 0.277 nan 8.370 nan 0.000 0.456 244 L N -0.383 120.912 121.223 0.121 0.000 2.012 244 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 244 L C 2.094 179.106 176.870 0.237 0.000 1.073 244 L CA 1.720 56.691 54.840 0.219 0.000 0.748 244 L CB -1.066 41.180 42.059 0.311 0.000 0.891 244 L HN 0.186 nan 8.230 nan 0.000 0.431 245 Y N 0.615 120.932 120.300 0.028 0.000 2.145 245 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 245 Y C 2.403 178.228 175.900 -0.126 0.000 1.145 245 Y CA 2.343 60.323 58.100 -0.200 0.000 1.148 245 Y CB -0.543 37.597 38.460 -0.533 0.000 0.981 245 Y HN 0.416 nan 8.280 nan 0.000 0.507 246 N N -0.413 118.262 118.700 -0.041 0.000 2.149 246 N HA -0.193 4.545 4.740 -0.002 0.000 0.188 246 N C 1.679 177.059 175.510 -0.216 0.000 1.019 246 N CA 1.401 54.380 53.050 -0.119 0.000 0.857 246 N CB -0.130 38.324 38.487 -0.054 0.000 0.997 246 N HN 0.367 nan 8.380 nan 0.000 0.426 247 K N -0.472 119.772 120.400 -0.260 0.000 2.116 247 K HA -0.009 4.309 4.320 -0.002 0.000 0.203 247 K C 1.007 177.236 176.600 -0.618 0.000 1.052 247 K CA 0.872 56.880 56.287 -0.464 0.000 0.952 247 K CB 0.190 32.318 32.500 -0.620 0.000 0.729 247 K HN 0.339 nan 8.250 nan 0.000 0.446 248 H N -2.608 116.267 119.070 -0.326 0.000 3.241 248 H HA 0.141 4.695 4.556 -0.003 0.000 0.260 248 H C 0.431 175.251 175.328 -0.846 0.000 1.084 248 H CA 0.402 56.096 56.048 -0.590 0.000 1.203 248 H CB 0.807 30.108 29.762 -0.769 0.000 1.524 248 H HN 0.157 nan 8.280 nan 0.000 0.521 249 Y N 0.194 120.266 120.300 -0.380 0.000 2.435 249 Y HA 0.224 4.773 4.550 -0.001 0.000 0.270 249 Y C 1.052 176.464 175.900 -0.813 0.000 1.093 249 Y CA -0.355 57.396 58.100 -0.581 0.000 1.226 249 Y CB 1.082 39.080 38.460 -0.769 0.000 1.289 249 Y HN -0.214 nan 8.280 nan 0.000 0.529 250 K N 2.326 122.247 120.400 -0.799 0.000 2.350 250 K HA 0.316 4.635 4.320 -0.002 0.000 0.279 250 K C -0.248 176.209 176.600 -0.239 0.000 1.027 250 K CA -0.046 55.877 56.287 -0.606 0.000 0.969 250 K CB 0.633 32.910 32.500 -0.372 0.000 0.954 250 K HN 0.166 nan 8.250 nan 0.000 0.474 251 R N 2.029 122.468 120.500 -0.103 0.000 2.939 251 R HA 0.094 4.433 4.340 -0.002 0.000 0.254 251 R C 0.385 176.680 176.300 -0.007 0.000 1.123 251 R CA -0.797 55.276 56.100 -0.045 0.000 1.020 251 R CB 0.530 30.821 30.300 -0.016 0.000 1.206 251 R HN 0.714 nan 8.270 nan 0.000 0.491 252 D N 0.567 120.965 120.400 -0.004 0.000 2.158 252 D HA -0.192 4.446 4.640 -0.002 0.000 0.197 252 D C 0.781 177.096 176.300 0.026 0.000 0.995 252 D CA 1.745 55.750 54.000 0.009 0.000 0.846 252 D CB 0.182 40.986 40.800 0.007 0.000 0.941 252 D HN 0.564 nan 8.370 nan 0.000 0.456 253 D N -0.962 119.455 120.400 0.029 0.000 2.368 253 D HA -0.000 4.639 4.640 -0.002 0.000 0.218 253 D C 0.180 176.503 176.300 0.038 0.000 1.112 253 D CA -0.038 53.983 54.000 0.034 0.000 0.834 253 D CB -0.551 40.265 40.800 0.027 0.000 0.953 253 D HN 0.183 nan 8.370 nan 0.000 0.505 254 T N -2.255 112.338 114.554 0.065 0.000 2.952 254 T HA 0.754 5.103 4.350 -0.002 0.000 0.286 254 T C -0.078 174.705 174.700 0.138 0.000 1.024 254 T CA -0.935 61.227 62.100 0.105 0.000 1.029 254 T CB 2.334 71.330 68.868 0.213 0.000 1.094 254 T HN -0.005 nan 8.240 nan 0.000 0.515 255 R N 0.451 121.018 120.500 0.111 0.000 2.668 255 R HA 0.720 5.059 4.340 -0.002 0.000 0.272 255 R C -1.444 174.870 176.300 0.022 0.000 1.019 255 R CA -0.798 55.353 56.100 0.084 0.000 0.894 255 R CB 2.391 32.723 30.300 0.054 0.000 1.228 255 R HN 0.784 nan 8.270 nan 0.000 0.460 256 I N 0.552 121.133 120.570 0.019 0.000 2.769 256 I HA 0.809 4.978 4.170 -0.002 0.000 0.298 256 I C -0.573 175.607 176.117 0.105 0.000 1.128 256 I CA -0.205 61.072 61.300 -0.039 0.000 1.031 256 I CB 2.268 40.079 38.000 -0.316 0.000 1.235 256 I HN 0.773 nan 8.210 nan 0.000 0.423 257 G N 5.808 114.684 108.800 0.127 0.000 2.578 257 G HA2 0.556 4.514 3.960 -0.002 0.000 0.302 257 G HA3 0.556 4.514 3.960 -0.002 0.000 0.302 257 G C -1.842 173.109 174.900 0.086 0.000 1.243 257 G CA -0.341 44.870 45.100 0.185 0.000 0.843 257 G HN 0.923 nan 8.290 nan 0.000 0.486 258 L N -3.233 117.910 121.223 -0.133 0.000 2.502 258 L HA 0.999 5.338 4.340 -0.002 0.000 0.253 258 L C -0.715 175.816 176.870 -0.564 0.000 1.070 258 L CA -1.317 53.332 54.840 -0.317 0.000 0.871 258 L CB 1.801 43.612 42.059 -0.413 0.000 1.487 258 L HN 1.252 nan 8.230 nan 0.000 0.408 259 A N 0.791 123.274 122.820 -0.563 0.000 2.343 259 A HA 0.838 5.156 4.320 -0.002 0.000 0.316 259 A C -1.408 175.860 177.584 -0.528 0.000 1.104 259 A CA -0.359 51.384 52.037 -0.490 0.000 0.768 259 A CB 0.762 19.605 19.000 -0.262 0.000 1.213 259 A HN 0.570 nan 8.150 nan 0.000 0.456 260 F N 2.158 122.086 119.950 -0.036 0.000 2.469 260 F HA 0.316 4.841 4.527 -0.003 0.000 0.332 260 F C 0.493 176.316 175.800 0.038 0.000 1.103 260 F CA -0.765 57.221 58.000 -0.023 0.000 0.979 260 F CB 1.757 40.768 39.000 0.018 0.000 1.137 260 F HN 0.667 nan 8.300 nan 0.000 0.463 261 D N 1.889 122.411 120.400 0.204 0.000 2.350 261 D HA 0.298 4.937 4.640 -0.002 0.000 0.249 261 D C -0.785 175.658 176.300 0.238 0.000 1.119 261 D CA -0.170 53.938 54.000 0.180 0.000 0.886 261 D CB 2.419 43.248 40.800 0.048 0.000 1.195 261 D HN 0.446 nan 8.370 nan 0.000 0.437 262 V N 2.573 122.662 119.914 0.292 0.000 2.697 262 V HA 0.273 4.391 4.120 -0.002 0.000 0.300 262 V C -1.145 175.154 176.094 0.342 0.000 1.115 262 V CA -0.778 61.716 62.300 0.324 0.000 0.912 262 V CB 1.765 33.838 31.823 0.417 0.000 1.024 262 V HN 0.619 nan 8.190 nan 0.000 0.431 263 M N 5.195 124.922 119.600 0.211 0.000 2.277 263 M HA 0.527 5.006 4.480 -0.002 0.000 0.350 263 M C 0.944 177.299 176.300 0.091 0.000 1.180 263 M CA 0.038 55.435 55.300 0.162 0.000 1.103 263 M CB 1.462 34.112 32.600 0.084 0.000 1.577 263 M HN 0.803 nan 8.290 nan 0.000 0.459 264 G N 2.428 111.399 108.800 0.285 0.000 2.544 264 G HA2 0.374 4.333 3.960 -0.002 0.000 0.242 264 G HA3 0.374 4.333 3.960 -0.002 0.000 0.242 264 G C -0.367 174.336 174.900 -0.329 0.000 1.247 264 G CA -0.624 44.533 45.100 0.094 0.000 0.840 264 G HN 0.580 nan 8.290 nan 0.000 0.578 265 R N 0.096 120.179 120.500 -0.694 0.000 2.621 265 R HA 0.563 4.901 4.340 -0.002 0.000 0.292 265 R C -1.218 175.058 176.300 -0.040 0.000 0.969 265 R CA -0.744 55.055 56.100 -0.502 0.000 0.887 265 R CB 1.963 31.695 30.300 -0.946 0.000 1.180 265 R HN 0.301 nan 8.270 nan 0.000 0.450 266 V N 3.690 123.606 119.914 0.003 0.000 2.709 266 V HA 0.380 4.499 4.120 -0.002 0.000 0.308 266 V C -2.341 173.900 176.094 0.244 0.000 1.062 266 V CA -2.313 60.081 62.300 0.157 0.000 0.901 266 V CB 2.575 34.437 31.823 0.065 0.000 1.003 266 V HN 0.552 nan 8.190 nan 0.000 0.425 267 P HA 0.065 nan 4.420 nan 0.000 0.267 267 P C 0.064 177.540 177.300 0.293 0.000 1.205 267 P CA 0.223 63.470 63.100 0.246 0.000 0.765 267 P CB 0.403 32.219 31.700 0.193 0.000 0.828 268 Y N 4.347 124.724 120.300 0.129 0.000 2.097 268 Y HA -0.094 4.455 4.550 -0.002 0.000 0.282 268 Y C 1.373 177.211 175.900 -0.103 0.000 1.152 268 Y CA 2.399 60.494 58.100 -0.009 0.000 1.136 268 Y CB -0.498 37.944 38.460 -0.029 0.000 0.975 268 Y HN 0.437 nan 8.280 nan 0.000 0.498 269 G N -2.184 106.667 108.800 0.086 0.000 3.016 269 G HA2 0.320 4.278 3.960 -0.002 0.000 0.270 269 G HA3 0.320 4.278 3.960 -0.002 0.000 0.270 269 G C 0.358 175.272 174.900 0.023 0.000 1.352 269 G CA 0.018 45.110 45.100 -0.014 0.000 1.060 269 G HN 0.193 nan 8.290 nan 0.000 0.538 270 T N -2.392 112.168 114.554 0.010 0.000 3.113 270 T HA 0.141 4.490 4.350 -0.002 0.000 0.256 270 T C 1.439 176.168 174.700 0.048 0.000 1.131 270 T CA 0.743 62.865 62.100 0.035 0.000 1.074 270 T CB -0.064 68.819 68.868 0.026 0.000 0.944 270 T HN 0.540 nan 8.240 nan 0.000 0.516 271 S N 1.320 117.027 115.700 0.012 0.000 2.560 271 S HA 0.190 4.658 4.470 -0.002 0.000 0.284 271 S C 1.045 175.628 174.600 -0.029 0.000 1.327 271 S CA -0.770 57.394 58.200 -0.060 0.000 1.055 271 S CB -0.144 62.962 63.200 -0.158 0.000 0.868 271 S HN 0.476 nan 8.310 nan 0.000 0.506 272 F N 4.199 124.176 119.950 0.044 0.000 2.269 272 F HA -0.014 4.512 4.527 -0.002 0.000 0.301 272 F C 1.409 177.238 175.800 0.049 0.000 1.082 272 F CA 0.825 58.853 58.000 0.046 0.000 1.360 272 F CB -0.587 38.433 39.000 0.033 0.000 1.041 272 F HN 0.498 nan 8.300 nan 0.000 0.512 273 L N 0.663 121.589 121.223 -0.495 0.000 2.042 273 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 273 L C 2.019 178.866 176.870 -0.040 0.000 1.076 273 L CA 1.486 56.177 54.840 -0.249 0.000 0.749 273 L CB -0.830 41.015 42.059 -0.357 0.000 0.893 273 L HN 0.116 nan 8.230 nan 0.000 0.432 274 D N -0.356 120.033 120.400 -0.017 0.000 2.224 274 D HA -0.140 4.498 4.640 -0.002 0.000 0.205 274 D C 2.084 178.456 176.300 0.120 0.000 0.965 274 D CA 0.763 54.802 54.000 0.065 0.000 0.852 274 D CB 0.045 40.906 40.800 0.102 0.000 0.947 274 D HN 0.081 nan 8.370 nan 0.000 0.494 275 K N 1.108 121.591 120.400 0.138 0.000 2.057 275 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 275 K C 1.924 178.630 176.600 0.176 0.000 1.050 275 K CA 1.210 57.601 56.287 0.173 0.000 0.935 275 K CB -0.103 32.508 32.500 0.184 0.000 0.715 275 K HN 0.087 nan 8.250 nan 0.000 0.439 276 Q N -0.641 119.260 119.800 0.168 0.000 2.079 276 Q HA -0.060 4.279 4.340 -0.002 0.000 0.200 276 Q C 2.082 178.164 176.000 0.136 0.000 0.974 276 Q CA 1.474 57.370 55.803 0.155 0.000 0.840 276 Q CB -0.207 28.628 28.738 0.162 0.000 0.898 276 Q HN 0.432 nan 8.270 nan 0.000 0.430 277 A N 1.246 124.133 122.820 0.111 0.000 1.898 277 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 277 A C 1.985 179.638 177.584 0.115 0.000 1.181 277 A CA 1.444 53.538 52.037 0.095 0.000 0.620 277 A CB -0.502 18.533 19.000 0.059 0.000 0.819 277 A HN 0.394 nan 8.150 nan 0.000 0.442 278 E N -0.118 120.168 120.200 0.143 0.000 2.058 278 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 278 E C 1.760 178.530 176.600 0.282 0.000 0.997 278 E CA 1.425 57.926 56.400 0.168 0.000 0.801 278 E CB -0.149 29.691 29.700 0.232 0.000 0.746 278 E HN 0.601 nan 8.360 nan 0.000 0.450 279 E N 0.420 120.804 120.200 0.306 0.000 2.077 279 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 279 E C 2.220 178.996 176.600 0.292 0.000 0.989 279 E CA 0.786 57.393 56.400 0.344 0.000 0.800 279 E CB -0.250 29.585 29.700 0.226 0.000 0.746 279 E HN 0.311 nan 8.360 nan 0.000 0.452 280 R N 0.456 121.080 120.500 0.206 0.000 2.148 280 R HA -0.011 4.328 4.340 -0.002 0.000 0.227 280 R C 2.453 178.849 176.300 0.160 0.000 1.103 280 R CA 1.022 57.224 56.100 0.170 0.000 0.983 280 R CB -0.070 30.311 30.300 0.135 0.000 0.874 280 R HN 0.011 nan 8.270 nan 0.000 0.451 281 S N -0.173 115.608 115.700 0.135 0.000 2.377 281 S HA -0.093 4.376 4.470 -0.002 0.000 0.223 281 S C 1.416 176.075 174.600 0.098 0.000 1.030 281 S CA 0.734 58.969 58.200 0.059 0.000 0.970 281 S CB -0.186 62.986 63.200 -0.047 0.000 0.830 281 S HN 0.415 nan 8.310 nan 0.000 0.473 282 W N 2.309 123.692 121.300 0.138 0.000 2.358 282 W HA -0.111 4.547 4.660 -0.002 0.000 0.303 282 W C 2.044 178.653 176.519 0.150 0.000 1.208 282 W CA 0.711 58.147 57.345 0.151 0.000 1.274 282 W CB -0.424 29.131 29.460 0.159 0.000 1.138 282 W HN 0.217 nan 8.180 nan 0.000 0.515 283 D N 0.071 120.702 120.400 0.385 0.000 2.092 283 D HA -0.216 4.423 4.640 -0.002 0.000 0.193 283 D C 2.005 178.445 176.300 0.233 0.000 0.994 283 D CA 1.505 55.671 54.000 0.277 0.000 0.828 283 D CB -0.670 40.263 40.800 0.221 0.000 0.963 283 D HN 0.130 nan 8.370 nan 0.000 0.450 284 I N 0.090 120.773 120.570 0.188 0.000 2.761 284 I HA -0.143 4.025 4.170 -0.002 0.000 0.261 284 I C 1.878 178.180 176.117 0.308 0.000 1.198 284 I CA 0.641 62.034 61.300 0.154 0.000 1.482 284 I CB 0.097 38.130 38.000 0.055 0.000 1.100 284 I HN 0.005 nan 8.210 nan 0.000 0.445 285 N N 0.037 118.901 118.700 0.274 0.000 2.245 285 N HA -0.144 4.595 4.740 -0.002 0.000 0.185 285 N C 1.843 177.535 175.510 0.304 0.000 1.036 285 N CA 0.767 53.986 53.050 0.282 0.000 0.857 285 N CB 0.184 38.777 38.487 0.176 0.000 1.015 285 N HN 0.194 nan 8.380 nan 0.000 0.436 286 L N 0.381 121.764 121.223 0.266 0.000 2.269 286 L HA 0.410 4.749 4.340 -0.002 0.000 0.200 286 L C 2.172 179.044 176.870 0.003 0.000 1.069 286 L CA 1.380 56.294 54.840 0.123 0.000 0.804 286 L CB -0.907 41.272 42.059 0.199 0.000 0.987 286 L HN 0.189 nan 8.230 nan 0.000 0.468 287 G N -0.839 108.038 108.800 0.129 0.000 2.432 287 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.219 287 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.219 287 G C 1.345 176.341 174.900 0.160 0.000 1.135 287 G CA 0.689 45.850 45.100 0.102 0.000 0.767 287 G HN 0.554 nan 8.290 nan 0.000 0.550 288 W N 1.301 122.592 121.300 -0.014 0.000 2.304 288 W HA -0.099 4.560 4.660 -0.003 0.000 0.315 288 W C 1.690 178.010 176.519 -0.332 0.000 1.233 288 W CA 1.320 58.589 57.345 -0.127 0.000 1.261 288 W CB -0.728 28.618 29.460 -0.191 0.000 1.150 288 W HN 0.236 nan 8.180 nan 0.000 0.494 289 F N -1.383 118.649 119.950 0.136 0.000 2.622 289 F HA 0.067 4.593 4.527 -0.003 0.000 0.288 289 F C 1.937 177.649 175.800 -0.148 0.000 1.120 289 F CA 0.463 58.454 58.000 -0.015 0.000 1.423 289 F CB -1.203 37.783 39.000 -0.023 0.000 1.127 289 F HN -0.203 nan 8.300 nan 0.000 0.588 290 L N 0.540 121.549 121.223 -0.357 0.000 2.044 290 L HA -0.060 4.279 4.340 -0.002 0.000 0.205 290 L C 2.144 178.855 176.870 -0.265 0.000 1.075 290 L CA 1.985 56.487 54.840 -0.563 0.000 0.747 290 L CB -0.743 40.774 42.059 -0.904 0.000 0.903 290 L HN 0.098 nan 8.230 nan 0.000 0.435 291 E N -0.599 119.509 120.200 -0.153 0.000 2.077 291 E HA -0.173 4.175 4.350 -0.002 0.000 0.193 291 E C -0.506 176.098 176.600 0.008 0.000 0.989 291 E CA 1.324 57.723 56.400 -0.002 0.000 0.800 291 E CB -0.722 29.055 29.700 0.129 0.000 0.746 291 E HN 0.432 nan 8.360 nan 0.000 0.452 292 P HA -0.192 nan 4.420 nan 0.000 0.215 292 P C 1.579 178.839 177.300 -0.067 0.000 1.157 292 P CA 1.726 64.737 63.100 -0.147 0.000 0.874 292 P CB -0.099 31.459 31.700 -0.238 0.000 0.790 293 V N -3.858 116.072 119.914 0.027 0.000 2.809 293 V HA -0.090 4.029 4.120 -0.002 0.000 0.256 293 V C 1.920 178.192 176.094 0.298 0.000 1.080 293 V CA 1.428 63.828 62.300 0.167 0.000 1.102 293 V CB -1.367 30.583 31.823 0.212 0.000 0.705 293 V HN -0.069 nan 8.190 nan 0.000 0.475 294 V N 1.688 121.722 119.914 0.198 0.000 2.379 294 V HA 0.005 4.123 4.120 -0.002 0.000 0.243 294 V C 2.698 178.906 176.094 0.190 0.000 1.035 294 V CA 2.363 64.831 62.300 0.280 0.000 1.035 294 V CB -0.486 31.467 31.823 0.216 0.000 0.673 294 V HN 0.779 nan 8.190 nan 0.000 0.457 295 R N -0.465 120.107 120.500 0.121 0.000 2.521 295 R HA 0.384 4.723 4.340 -0.002 0.000 0.289 295 R C 1.310 177.631 176.300 0.035 0.000 0.936 295 R CA 0.927 57.080 56.100 0.088 0.000 1.089 295 R CB 0.949 31.316 30.300 0.112 0.000 1.348 295 R HN 0.415 nan 8.270 nan 0.000 0.536 296 G N 0.635 109.421 108.800 -0.023 0.000 2.163 296 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.213 296 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.213 296 G C -0.627 174.177 174.900 -0.161 0.000 0.991 296 G CA 0.213 45.237 45.100 -0.127 0.000 0.653 296 G HN 0.493 nan 8.290 nan 0.000 0.518 297 D N -1.663 118.700 120.400 -0.063 0.000 2.599 297 D HA 0.545 5.184 4.640 -0.002 0.000 0.252 297 D C -0.202 176.113 176.300 0.026 0.000 1.232 297 D CA -0.634 53.381 54.000 0.025 0.000 0.819 297 D CB 0.696 41.602 40.800 0.176 0.000 1.401 297 D HN -0.026 nan 8.370 nan 0.000 0.429 298 Y N 0.337 120.774 120.300 0.228 0.000 2.426 298 Y HA 0.273 4.822 4.550 -0.002 0.000 0.344 298 Y C -1.438 174.528 175.900 0.110 0.000 1.256 298 Y CA -1.096 57.085 58.100 0.136 0.000 1.451 298 Y CB -0.331 38.156 38.460 0.044 0.000 1.342 298 Y HN 0.108 nan 8.280 nan 0.000 0.600 299 P HA -0.079 nan 4.420 nan 0.000 0.266 299 P C 0.468 177.890 177.300 0.205 0.000 1.195 299 P CA 0.248 63.488 63.100 0.235 0.000 0.768 299 P CB 0.322 32.147 31.700 0.208 0.000 0.838 300 F N 3.191 123.199 119.950 0.096 0.000 2.120 300 F HA -0.310 4.216 4.527 -0.003 0.000 0.300 300 F C 2.279 178.097 175.800 0.031 0.000 1.095 300 F CA 2.554 60.594 58.000 0.066 0.000 1.249 300 F CB -0.470 38.566 39.000 0.060 0.000 0.995 300 F HN 0.341 nan 8.300 nan 0.000 0.480 301 S N 0.398 116.256 115.700 0.265 0.000 2.370 301 S HA -0.304 4.165 4.470 -0.002 0.000 0.226 301 S C 2.035 176.616 174.600 -0.032 0.000 1.033 301 S CA 1.661 59.950 58.200 0.149 0.000 1.011 301 S CB -0.850 62.449 63.200 0.165 0.000 0.852 301 S HN 0.544 nan 8.310 nan 0.000 0.457 302 M N 0.900 120.460 119.600 -0.067 0.000 2.132 302 M HA 0.002 4.481 4.480 -0.002 0.000 0.263 302 M C 2.784 178.887 176.300 -0.328 0.000 1.065 302 M CA 1.295 56.467 55.300 -0.214 0.000 1.122 302 M CB -0.376 32.068 32.600 -0.261 0.000 1.365 302 M HN 0.286 nan 8.290 nan 0.000 0.411 303 R N 0.118 120.435 120.500 -0.305 0.000 2.096 303 R HA -0.114 4.224 4.340 -0.002 0.000 0.235 303 R C 2.468 178.549 176.300 -0.366 0.000 1.127 303 R CA 1.930 57.811 56.100 -0.365 0.000 0.968 303 R CB -0.547 29.569 30.300 -0.307 0.000 0.861 303 R HN 0.483 nan 8.270 nan 0.000 0.440 304 S N 0.063 115.523 115.700 -0.400 0.000 2.428 304 S HA -0.025 4.443 4.470 -0.002 0.000 0.230 304 S C 1.943 176.430 174.600 -0.188 0.000 1.014 304 S CA 0.668 58.679 58.200 -0.315 0.000 0.957 304 S CB -0.070 62.957 63.200 -0.288 0.000 0.784 304 S HN 0.207 nan 8.310 nan 0.000 0.499 305 L N 0.206 121.325 121.223 -0.173 0.000 2.362 305 L HA 0.429 4.768 4.340 -0.002 0.000 0.204 305 L C 2.904 179.697 176.870 -0.128 0.000 1.060 305 L CA 0.774 55.554 54.840 -0.099 0.000 0.827 305 L CB -0.409 41.641 42.059 -0.016 0.000 1.027 305 L HN 0.398 nan 8.230 nan 0.000 0.474 306 A N -0.812 121.851 122.820 -0.261 0.000 2.072 306 A HA 0.045 4.364 4.320 -0.002 0.000 0.216 306 A C 1.142 178.516 177.584 -0.350 0.000 1.156 306 A CA 0.046 51.862 52.037 -0.368 0.000 0.701 306 A CB -0.004 18.550 19.000 -0.744 0.000 0.816 306 A HN 0.306 nan 8.150 nan 0.000 0.458 307 R N -0.328 119.976 120.500 -0.326 0.000 3.853 307 R HA -0.244 4.095 4.340 -0.002 0.000 0.440 307 R C 1.347 177.469 176.300 -0.296 0.000 0.241 307 R CA 1.664 57.612 56.100 -0.253 0.000 1.395 307 R CB -1.674 28.535 30.300 -0.151 0.000 0.984 307 R HN 0.692 nan 8.270 nan 0.000 0.570 308 E N 3.003 123.093 120.200 -0.184 0.000 2.267 308 E HA -0.168 4.180 4.350 -0.002 0.000 0.197 308 E C 1.639 178.106 176.600 -0.222 0.000 0.998 308 E CA 1.751 58.056 56.400 -0.158 0.000 0.830 308 E CB -0.296 29.361 29.700 -0.071 0.000 0.751 308 E HN 0.543 nan 8.360 nan 0.000 0.491 309 R N -0.072 120.271 120.500 -0.262 0.000 2.280 309 R HA 0.076 4.415 4.340 -0.002 0.000 0.207 309 R C 0.397 176.433 176.300 -0.441 0.000 1.043 309 R CA 0.187 56.130 56.100 -0.262 0.000 1.006 309 R CB -0.121 30.066 30.300 -0.190 0.000 0.885 309 R HN 0.087 nan 8.270 nan 0.000 0.467 310 L N 2.017 122.854 121.223 -0.643 0.000 2.276 310 L HA 0.389 4.727 4.340 -0.002 0.000 0.286 310 L C -2.534 173.894 176.870 -0.735 0.000 1.024 310 L CA -2.680 51.671 54.840 -0.816 0.000 0.826 310 L CB 1.237 42.667 42.059 -1.049 0.000 1.211 310 L HN -0.215 nan 8.230 nan 0.000 0.422 311 P HA 0.170 nan 4.420 nan 0.000 0.272 311 P C -1.041 175.800 177.300 -0.765 0.000 1.223 311 P CA 0.131 62.783 63.100 -0.746 0.000 0.784 311 P CB 0.347 31.378 31.700 -1.116 0.000 0.923 312 F N 0.468 120.217 119.950 -0.334 0.000 2.377 312 F HA 0.399 4.925 4.527 -0.002 0.000 0.328 312 F C 0.662 176.376 175.800 -0.144 0.000 1.094 312 F CA -0.095 57.811 58.000 -0.156 0.000 1.093 312 F CB 0.478 39.447 39.000 -0.053 0.000 1.214 312 F HN 0.169 nan 8.300 nan 0.000 0.518 313 F N 1.604 121.778 119.950 0.373 0.000 2.399 313 F HA 0.354 4.879 4.527 -0.002 0.000 0.334 313 F C 0.444 176.348 175.800 0.174 0.000 1.097 313 F CA -0.948 57.201 58.000 0.249 0.000 1.076 313 F CB 0.963 40.042 39.000 0.132 0.000 1.162 313 F HN 0.280 nan 8.300 nan 0.000 0.495 314 K N 1.679 122.275 120.400 0.328 0.000 2.380 314 K HA -0.029 4.289 4.320 -0.002 0.000 0.267 314 K C 0.341 177.043 176.600 0.169 0.000 0.990 314 K CA -0.298 56.108 56.287 0.198 0.000 0.946 314 K CB 0.474 33.066 32.500 0.153 0.000 0.937 314 K HN 0.573 nan 8.250 nan 0.000 0.491 315 D N 2.237 122.703 120.400 0.111 0.000 2.123 315 D HA -0.216 4.423 4.640 -0.002 0.000 0.196 315 D C 1.784 178.118 176.300 0.057 0.000 0.992 315 D CA 1.602 55.649 54.000 0.079 0.000 0.833 315 D CB 0.046 40.878 40.800 0.054 0.000 0.954 315 D HN 0.685 nan 8.370 nan 0.000 0.455 316 E N 0.892 121.126 120.200 0.057 0.000 2.085 316 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 316 E C 1.849 178.466 176.600 0.029 0.000 0.994 316 E CA 1.055 57.479 56.400 0.041 0.000 0.801 316 E CB -0.502 29.226 29.700 0.048 0.000 0.743 316 E HN 0.372 nan 8.360 nan 0.000 0.453 317 Q N 0.796 120.627 119.800 0.052 0.000 2.119 317 Q HA -0.065 4.273 4.340 -0.002 0.000 0.201 317 Q C 2.238 178.159 176.000 -0.131 0.000 0.972 317 Q CA 1.297 57.105 55.803 0.008 0.000 0.847 317 Q CB -0.026 28.794 28.738 0.137 0.000 0.903 317 Q HN 0.272 nan 8.270 nan 0.000 0.433 318 K N 0.547 120.892 120.400 -0.093 0.000 2.057 318 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 318 K C 1.923 178.468 176.600 -0.091 0.000 1.049 318 K CA 0.965 57.166 56.287 -0.144 0.000 0.931 318 K CB 0.026 32.515 32.500 -0.019 0.000 0.714 318 K HN 0.189 nan 8.250 nan 0.000 0.440 319 E N 1.115 121.291 120.200 -0.040 0.000 2.106 319 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 319 E C 1.858 178.439 176.600 -0.032 0.000 0.984 319 E CA 1.107 57.493 56.400 -0.025 0.000 0.806 319 E CB -0.002 29.694 29.700 -0.007 0.000 0.750 319 E HN 0.290 nan 8.360 nan 0.000 0.458 320 K N 0.430 120.807 120.400 -0.038 0.000 2.097 320 K HA -0.026 4.292 4.320 -0.002 0.000 0.205 320 K C 2.340 178.917 176.600 -0.038 0.000 1.050 320 K CA 0.578 56.845 56.287 -0.033 0.000 0.938 320 K CB -0.061 32.425 32.500 -0.022 0.000 0.718 320 K HN 0.045 nan 8.250 nan 0.000 0.442 321 L N 0.908 122.080 121.223 -0.084 0.000 2.056 321 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 321 L C 0.929 177.804 176.870 0.008 0.000 1.078 321 L CA 0.120 54.917 54.840 -0.071 0.000 0.749 321 L CB -0.282 41.611 42.059 -0.276 0.000 0.901 321 L HN 0.069 nan 8.230 nan 0.000 0.433 322 A N 0.179 122.988 122.820 -0.018 0.000 2.484 322 A HA 0.388 4.707 4.320 -0.002 0.000 0.268 322 A C 1.240 178.838 177.584 0.024 0.000 1.114 322 A CA 0.500 52.553 52.037 0.026 0.000 0.780 322 A CB -0.526 18.479 19.000 0.009 0.000 1.061 322 A HN 0.608 nan 8.150 nan 0.000 0.505 323 G N 2.042 110.872 108.800 0.050 0.000 2.147 323 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 323 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 323 G C 0.594 175.373 174.900 -0.201 0.000 1.005 323 G CA 0.703 45.705 45.100 -0.164 0.000 0.713 323 G HN 2.106 nan 8.290 nan 0.000 0.515 324 S N -0.289 115.457 115.700 0.076 0.000 3.122 324 S HA 0.586 5.055 4.470 -0.002 0.000 0.249 324 S C 0.096 174.908 174.600 0.353 0.000 1.334 324 S CA 0.277 58.573 58.200 0.160 0.000 1.251 324 S CB -0.730 62.593 63.200 0.206 0.000 1.034 324 S HN 1.783 nan 8.310 nan 0.000 0.478 325 Y N -2.690 117.700 120.300 0.149 0.000 2.604 325 Y HA 0.569 5.118 4.550 -0.001 0.000 0.331 325 Y C -0.403 175.565 175.900 0.112 0.000 1.158 325 Y CA -1.395 56.792 58.100 0.146 0.000 1.056 325 Y CB 0.135 38.693 38.460 0.164 0.000 1.330 325 Y HN 0.002 nan 8.280 nan 0.000 0.457 326 N N 1.817 120.646 118.700 0.215 0.000 2.197 326 N HA 0.305 5.043 4.740 -0.002 0.000 0.201 326 N C -0.632 175.046 175.510 0.280 0.000 1.148 326 N CA 0.398 53.547 53.050 0.166 0.000 0.883 326 N CB 0.775 39.337 38.487 0.124 0.000 1.012 326 N HN 0.721 nan 8.380 nan 0.000 0.507 327 M N -1.260 118.562 119.600 0.371 0.000 2.790 327 M HA 0.447 4.926 4.480 -0.002 0.000 0.272 327 M C -2.284 174.169 176.300 0.254 0.000 1.168 327 M CA -0.889 54.609 55.300 0.329 0.000 0.829 327 M CB 1.906 34.710 32.600 0.339 0.000 1.675 327 M HN -0.276 nan 8.290 nan 0.000 0.505 328 L N 0.725 122.061 121.223 0.189 0.000 2.445 328 L HA 0.855 5.194 4.340 -0.002 0.000 0.262 328 L C -0.219 176.722 176.870 0.118 0.000 0.974 328 L CA -0.844 54.038 54.840 0.070 0.000 0.822 328 L CB 2.458 44.539 42.059 0.036 0.000 1.339 328 L HN 1.001 nan 8.230 nan 0.000 0.409 329 G N 2.303 111.107 108.800 0.007 0.000 2.367 329 G HA2 0.655 4.614 3.960 -0.002 0.000 0.314 329 G HA3 0.655 4.614 3.960 -0.002 0.000 0.314 329 G C -1.286 173.665 174.900 0.085 0.000 1.130 329 G CA -0.334 44.794 45.100 0.045 0.000 0.864 329 G HN 0.189 nan 8.290 nan 0.000 0.486 330 L N 2.001 123.320 121.223 0.160 0.000 2.349 330 L HA 0.410 4.749 4.340 -0.002 0.000 0.278 330 L C -0.736 176.262 176.870 0.213 0.000 0.996 330 L CA -1.360 53.620 54.840 0.234 0.000 0.825 330 L CB 1.744 43.962 42.059 0.265 0.000 1.243 330 L HN 0.382 nan 8.230 nan 0.000 0.412 331 N N 3.577 122.416 118.700 0.231 0.000 2.589 331 N HA 0.200 4.939 4.740 -0.002 0.000 0.232 331 N C -1.250 174.483 175.510 0.373 0.000 1.015 331 N CA -0.180 53.012 53.050 0.237 0.000 0.931 331 N CB 0.720 39.327 38.487 0.200 0.000 1.150 331 N HN 0.437 nan 8.380 nan 0.000 0.512 332 Y N 1.817 122.213 120.300 0.160 0.000 2.364 332 Y HA 0.334 4.882 4.550 -0.002 0.000 0.340 332 Y C -0.467 175.486 175.900 0.089 0.000 0.975 332 Y CA -0.469 57.774 58.100 0.240 0.000 1.089 332 Y CB 0.820 39.417 38.460 0.228 0.000 1.192 332 Y HN 0.404 nan 8.280 nan 0.000 0.454 333 Y N 1.771 121.789 120.300 -0.470 0.000 2.550 333 Y HA 0.289 4.837 4.550 -0.002 0.000 0.275 333 Y C 0.800 176.541 175.900 -0.265 0.000 1.148 333 Y CA 0.440 58.435 58.100 -0.174 0.000 1.200 333 Y CB 1.092 39.563 38.460 0.017 0.000 1.299 333 Y HN 0.605 nan 8.280 nan 0.000 0.509 334 T N -1.378 112.967 114.554 -0.348 0.000 2.661 334 T HA 0.679 5.028 4.350 -0.002 0.000 0.305 334 T C -1.385 173.360 174.700 0.075 0.000 1.441 334 T CA -0.399 61.715 62.100 0.024 0.000 0.999 334 T CB 1.167 70.166 68.868 0.218 0.000 1.650 334 T HN -0.094 nan 8.240 nan 0.000 0.489 335 S N 0.049 115.860 115.700 0.184 0.000 2.651 335 S HA 0.878 5.346 4.470 -0.002 0.000 0.279 335 S C -1.483 173.052 174.600 -0.109 0.000 1.148 335 S CA -0.953 57.297 58.200 0.084 0.000 0.837 335 S CB 1.730 65.030 63.200 0.166 0.000 1.138 335 S HN 0.629 nan 8.310 nan 0.000 0.478 336 R N 0.125 120.502 120.500 -0.204 0.000 2.808 336 R HA 0.513 4.851 4.340 -0.002 0.000 0.272 336 R C -1.571 174.531 176.300 -0.330 0.000 0.995 336 R CA -0.728 55.226 56.100 -0.244 0.000 0.917 336 R CB 0.681 30.936 30.300 -0.076 0.000 1.217 336 R HN 0.594 nan 8.270 nan 0.000 0.471 337 F N 0.469 120.398 119.950 -0.035 0.000 2.427 337 F HA 0.232 4.758 4.527 -0.002 0.000 0.352 337 F C 0.783 176.616 175.800 0.055 0.000 1.100 337 F CA 0.133 58.155 58.000 0.038 0.000 1.191 337 F CB 1.137 40.221 39.000 0.140 0.000 1.128 337 F HN 0.111 nan 8.300 nan 0.000 0.533 338 S N 3.703 119.537 115.700 0.223 0.000 2.429 338 S HA 0.342 4.811 4.470 -0.002 0.000 0.302 338 S C -0.449 174.229 174.600 0.130 0.000 1.115 338 S CA -0.921 57.349 58.200 0.116 0.000 1.095 338 S CB 1.134 64.366 63.200 0.054 0.000 0.987 338 S HN 0.507 nan 8.310 nan 0.000 0.474 339 K N 2.768 123.180 120.400 0.019 0.000 2.292 339 K HA 0.299 4.617 4.320 -0.002 0.000 0.257 339 K C -0.356 176.191 176.600 -0.087 0.000 0.940 339 K CA -0.717 55.519 56.287 -0.085 0.000 0.811 339 K CB 0.808 33.065 32.500 -0.404 0.000 1.120 339 K HN 0.561 nan 8.250 nan 0.000 0.428 340 N N 3.310 121.970 118.700 -0.065 0.000 2.353 340 N HA 0.021 4.760 4.740 -0.002 0.000 0.248 340 N C -1.041 174.411 175.510 -0.097 0.000 1.240 340 N CA 0.492 53.507 53.050 -0.059 0.000 0.862 340 N CB 0.308 38.755 38.487 -0.065 0.000 1.086 340 N HN 0.448 nan 8.380 nan 0.000 0.453 341 I N 1.823 122.345 120.570 -0.080 0.000 2.447 341 I HA 0.220 4.389 4.170 -0.002 0.000 0.287 341 I C -0.542 175.550 176.117 -0.041 0.000 1.023 341 I CA -0.951 60.268 61.300 -0.136 0.000 1.083 341 I CB 1.692 39.498 38.000 -0.322 0.000 1.245 341 I HN 0.434 nan 8.210 nan 0.000 0.434 342 D N 6.147 126.507 120.400 -0.067 0.000 2.341 342 D HA 0.337 4.976 4.640 -0.002 0.000 0.245 342 D C 0.207 176.492 176.300 -0.025 0.000 1.106 342 D CA -0.015 53.954 54.000 -0.052 0.000 0.905 342 D CB 1.738 42.510 40.800 -0.048 0.000 1.202 342 D HN 0.292 nan 8.370 nan 0.000 0.426 343 I N 1.192 121.677 120.570 -0.142 0.000 2.648 343 I HA 0.016 4.184 4.170 -0.002 0.000 0.284 343 I C 0.920 177.040 176.117 0.005 0.000 1.153 343 I CA 0.787 62.006 61.300 -0.134 0.000 1.426 343 I CB 0.577 38.392 38.000 -0.308 0.000 1.381 343 I HN 0.192 nan 8.210 nan 0.000 0.571 344 S N 6.310 122.071 115.700 0.101 0.000 2.567 344 S HA 0.474 4.943 4.470 -0.002 0.000 0.270 344 S C -2.347 172.321 174.600 0.113 0.000 1.152 344 S CA -0.989 57.264 58.200 0.089 0.000 0.835 344 S CB 1.719 64.973 63.200 0.090 0.000 1.115 344 S HN 0.332 nan 8.310 nan 0.000 0.459 345 P HA 0.116 nan 4.420 nan 0.000 0.223 345 P C 0.192 177.533 177.300 0.069 0.000 1.151 345 P CA 0.681 63.818 63.100 0.061 0.000 0.787 345 P CB -0.123 31.598 31.700 0.035 0.000 0.788 346 N N -1.243 117.508 118.700 0.086 0.000 2.346 346 N HA 0.039 4.778 4.740 -0.002 0.000 0.225 346 N C -0.608 174.990 175.510 0.147 0.000 1.144 346 N CA 0.089 53.188 53.050 0.083 0.000 0.837 346 N CB -0.265 38.261 38.487 0.065 0.000 1.069 346 N HN 0.289 nan 8.380 nan 0.000 0.487 347 Y N 0.377 120.691 120.300 0.022 0.000 2.358 347 Y HA 0.315 4.864 4.550 -0.002 0.000 0.324 347 Y C -1.261 174.651 175.900 0.021 0.000 1.123 347 Y CA -0.830 57.277 58.100 0.012 0.000 1.067 347 Y CB 1.290 39.771 38.460 0.035 0.000 1.230 347 Y HN -0.104 nan 8.280 nan 0.000 0.429 348 S N 6.730 122.227 115.700 -0.339 0.000 2.521 348 S HA 0.601 5.070 4.470 -0.002 0.000 0.295 348 S C -2.998 171.320 174.600 -0.470 0.000 1.098 348 S CA -1.630 56.438 58.200 -0.219 0.000 0.999 348 S CB 1.764 64.892 63.200 -0.119 0.000 1.034 348 S HN 0.444 nan 8.310 nan 0.000 0.483 349 P HA 0.168 nan 4.420 nan 0.000 0.266 349 P C 0.186 177.363 177.300 -0.205 0.000 1.195 349 P CA -0.270 62.688 63.100 -0.237 0.000 0.768 349 P CB 0.507 32.146 31.700 -0.101 0.000 0.838 350 V N 2.205 121.998 119.914 -0.201 0.000 2.908 350 V HA 0.103 4.222 4.120 -0.002 0.000 0.240 350 V C 0.938 176.961 176.094 -0.118 0.000 1.117 350 V CA 0.750 62.958 62.300 -0.154 0.000 1.133 350 V CB -0.281 31.443 31.823 -0.166 0.000 0.857 350 V HN 0.348 nan 8.190 nan 0.000 0.478 351 L N 1.865 123.017 121.223 -0.117 0.000 2.334 351 L HA 0.388 4.726 4.340 -0.002 0.000 0.275 351 L C 1.603 178.413 176.870 -0.100 0.000 1.036 351 L CA -0.419 54.357 54.840 -0.106 0.000 0.807 351 L CB 1.128 43.124 42.059 -0.106 0.000 1.231 351 L HN 0.306 nan 8.230 nan 0.000 0.438 352 N N 0.439 119.063 118.700 -0.127 0.000 2.132 352 N HA -0.256 4.482 4.740 -0.002 0.000 0.191 352 N C 1.228 176.656 175.510 -0.138 0.000 1.015 352 N CA 2.243 55.182 53.050 -0.186 0.000 0.864 352 N CB -0.788 37.402 38.487 -0.495 0.000 1.006 352 N HN 0.852 nan 8.380 nan 0.000 0.430 353 T N -2.245 112.251 114.554 -0.098 0.000 3.035 353 T HA -0.032 4.316 4.350 -0.002 0.000 0.268 353 T C 1.097 175.769 174.700 -0.046 0.000 1.109 353 T CA 0.931 63.001 62.100 -0.049 0.000 1.119 353 T CB -0.133 68.735 68.868 0.001 0.000 0.900 353 T HN 0.047 nan 8.240 nan 0.000 0.503 354 D N 1.926 122.288 120.400 -0.064 0.000 2.350 354 D HA -0.059 4.579 4.640 -0.002 0.000 0.216 354 D C 1.367 177.591 176.300 -0.127 0.000 0.968 354 D CA 0.595 54.547 54.000 -0.080 0.000 0.894 354 D CB -0.304 40.445 40.800 -0.086 0.000 0.909 354 D HN 0.423 nan 8.370 nan 0.000 0.520 355 D N 0.453 120.821 120.400 -0.053 0.000 2.351 355 D HA -0.067 4.572 4.640 -0.002 0.000 0.216 355 D C 1.729 178.101 176.300 0.120 0.000 0.968 355 D CA 0.338 54.355 54.000 0.030 0.000 0.899 355 D CB 0.071 40.883 40.800 0.020 0.000 0.907 355 D HN 0.170 nan 8.370 nan 0.000 0.514 356 A N -0.371 122.482 122.820 0.055 0.000 2.208 356 A HA -0.055 4.264 4.320 -0.002 0.000 0.209 356 A C 0.159 177.848 177.584 0.175 0.000 1.161 356 A CA -0.127 51.973 52.037 0.105 0.000 0.782 356 A CB -0.522 18.512 19.000 0.057 0.000 0.816 356 A HN 0.223 nan 8.150 nan 0.000 0.477 357 Y N -2.184 118.097 120.300 -0.032 0.000 3.168 357 Y HA -0.164 4.385 4.550 -0.002 0.000 0.207 357 Y C 0.480 176.314 175.900 -0.110 0.000 1.280 357 Y CA 0.526 58.559 58.100 -0.112 0.000 1.235 357 Y CB -1.831 36.563 38.460 -0.110 0.000 1.370 357 Y HN 0.693 nan 8.280 nan 0.000 0.537 358 A N 0.248 123.050 122.820 -0.029 0.000 2.488 358 A HA 0.712 5.031 4.320 -0.002 0.000 0.295 358 A C -0.095 177.459 177.584 -0.051 0.000 1.045 358 A CA -0.163 51.856 52.037 -0.030 0.000 0.703 358 A CB 0.898 19.907 19.000 0.015 0.000 1.271 358 A HN 0.665 nan 8.150 nan 0.000 0.400 359 S N 2.378 118.035 115.700 -0.072 0.000 2.562 359 S HA 0.572 5.041 4.470 -0.002 0.000 0.275 359 S C -0.565 174.016 174.600 -0.032 0.000 1.281 359 S CA -0.549 57.614 58.200 -0.061 0.000 1.045 359 S CB 0.950 64.093 63.200 -0.095 0.000 0.962 359 S HN 0.583 nan 8.310 nan 0.000 0.503 360 Q N 2.370 122.165 119.800 -0.008 0.000 2.372 360 Q HA 0.425 4.764 4.340 -0.002 0.000 0.259 360 Q C -0.650 175.375 176.000 0.042 0.000 0.993 360 Q CA -0.294 55.521 55.803 0.019 0.000 0.854 360 Q CB 1.217 29.962 28.738 0.012 0.000 1.231 360 Q HN 0.699 nan 8.270 nan 0.000 0.462 361 E N 1.931 122.193 120.200 0.104 0.000 2.179 361 E HA 0.198 4.546 4.350 -0.002 0.000 0.275 361 E C 0.705 177.400 176.600 0.159 0.000 0.945 361 E CA -0.594 55.894 56.400 0.145 0.000 0.792 361 E CB 2.454 32.302 29.700 0.246 0.000 1.125 361 E HN 0.162 nan 8.360 nan 0.000 0.397 362 V N 1.956 121.895 119.914 0.042 0.000 2.379 362 V HA -0.135 3.984 4.120 -0.002 0.000 0.245 362 V C 0.575 176.706 176.094 0.062 0.000 1.044 362 V CA 1.153 63.377 62.300 -0.126 0.000 1.036 362 V CB -0.194 31.388 31.823 -0.401 0.000 0.664 362 V HN 0.490 nan 8.190 nan 0.000 0.453 363 N N 0.724 119.504 118.700 0.133 0.000 2.438 363 N HA 0.388 5.126 4.740 -0.002 0.000 0.282 363 N C 0.285 175.835 175.510 0.067 0.000 1.037 363 N CA 0.334 53.465 53.050 0.135 0.000 0.942 363 N CB 1.629 40.150 38.487 0.057 0.000 1.136 363 N HN 0.283 nan 8.380 nan 0.000 0.481 364 G N 1.313 109.920 108.800 -0.323 0.000 2.588 364 G HA2 0.149 4.108 3.960 -0.002 0.000 0.278 364 G HA3 0.149 4.108 3.960 -0.002 0.000 0.278 364 G C -1.275 173.208 174.900 -0.696 0.000 1.307 364 G CA -0.733 43.693 45.100 -1.123 0.000 1.016 364 G HN 0.343 nan 8.290 nan 0.000 0.503 365 P HA -0.049 nan 4.420 nan 0.000 0.225 365 P C 0.739 177.894 177.300 -0.242 0.000 1.148 365 P CA 1.256 64.053 63.100 -0.505 0.000 0.779 365 P CB 0.075 31.443 31.700 -0.554 0.000 0.780 366 D N -1.108 119.145 120.400 -0.245 0.000 2.336 366 D HA 0.066 4.705 4.640 -0.002 0.000 0.229 366 D C 1.490 177.745 176.300 -0.075 0.000 1.061 366 D CA 0.495 54.419 54.000 -0.127 0.000 0.875 366 D CB -1.048 39.689 40.800 -0.105 0.000 0.904 366 D HN 0.231 nan 8.370 nan 0.000 0.525 367 G N 0.006 108.760 108.800 -0.077 0.000 2.184 367 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.264 367 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.264 367 G C 0.197 175.097 174.900 0.000 0.000 0.975 367 G CA 0.417 45.504 45.100 -0.022 0.000 0.642 367 G HN 0.498 nan 8.290 nan 0.000 0.536 368 K N 1.504 121.901 120.400 -0.006 0.000 2.110 368 K HA 0.491 4.810 4.320 -0.002 0.000 0.263 368 K C -2.248 174.397 176.600 0.075 0.000 0.975 368 K CA -1.877 54.434 56.287 0.039 0.000 0.895 368 K CB 1.746 34.273 32.500 0.044 0.000 1.060 368 K HN 0.063 nan 8.250 nan 0.000 0.448 369 P HA 0.007 nan 4.420 nan 0.000 0.272 369 P C 0.611 177.991 177.300 0.135 0.000 1.223 369 P CA -0.058 63.084 63.100 0.070 0.000 0.784 369 P CB 0.676 32.426 31.700 0.084 0.000 0.923 370 I N 0.155 120.756 120.570 0.051 0.000 2.264 370 I HA -0.085 4.084 4.170 -0.002 0.000 0.248 370 I C 0.881 177.006 176.117 0.014 0.000 1.111 370 I CA 1.779 62.998 61.300 -0.135 0.000 1.382 370 I CB -0.338 37.236 38.000 -0.711 0.000 1.060 370 I HN 0.552 nan 8.210 nan 0.000 0.418 371 G N -0.876 108.021 108.800 0.162 0.000 2.649 371 G HA2 0.455 4.414 3.960 -0.002 0.000 0.290 371 G HA3 0.455 4.414 3.960 -0.002 0.000 0.290 371 G C -3.075 172.025 174.900 0.334 0.000 1.426 371 G CA -0.874 44.397 45.100 0.284 0.000 0.794 371 G HN -0.207 nan 8.290 nan 0.000 0.483 372 P HA 0.228 nan 4.420 nan 0.000 0.265 372 P C -2.431 174.979 177.300 0.185 0.000 1.193 372 P CA -0.920 62.313 63.100 0.222 0.000 0.765 372 P CB 0.210 32.002 31.700 0.153 0.000 0.823 373 P HA 0.115 nan 4.420 nan 0.000 0.271 373 P C 0.409 177.590 177.300 -0.198 0.000 1.216 373 P CA 0.249 63.171 63.100 -0.296 0.000 0.771 373 P CB 0.421 31.988 31.700 -0.222 0.000 0.864 374 M N 1.486 120.913 119.600 -0.289 0.000 2.495 374 M HA 0.164 4.643 4.480 -0.002 0.000 0.237 374 M C 1.380 177.541 176.300 -0.231 0.000 1.131 374 M CA 0.688 55.862 55.300 -0.210 0.000 1.032 374 M CB -0.766 31.682 32.600 -0.253 0.000 1.513 374 M HN 0.734 nan 8.290 nan 0.000 0.488 375 G N 0.763 109.417 108.800 -0.244 0.000 2.796 375 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.198 375 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.198 375 G C 0.265 175.073 174.900 -0.154 0.000 1.062 375 G CA 0.050 45.048 45.100 -0.170 0.000 0.752 375 G HN 0.517 nan 8.290 nan 0.000 0.487 376 N N 2.008 120.583 118.700 -0.207 0.000 2.418 376 N HA 0.557 5.296 4.740 -0.002 0.000 0.283 376 N C -1.372 174.108 175.510 -0.050 0.000 1.267 376 N CA -0.900 52.082 53.050 -0.113 0.000 0.975 376 N CB 0.088 38.495 38.487 -0.134 0.000 1.167 376 N HN 0.097 nan 8.380 nan 0.000 0.581 377 P HA -0.007 nan 4.420 nan 0.000 0.222 377 P C 0.439 177.947 177.300 0.346 0.000 1.147 377 P CA 1.198 64.442 63.100 0.240 0.000 0.790 377 P CB -0.078 31.816 31.700 0.324 0.000 0.780 378 W N -2.425 118.945 121.300 0.116 0.000 2.592 378 W HA 0.390 5.048 4.660 -0.002 0.000 0.306 378 W C -0.387 176.251 176.519 0.199 0.000 0.991 378 W CA -0.191 57.276 57.345 0.203 0.000 1.430 378 W CB -0.222 29.345 29.460 0.178 0.000 1.017 378 W HN -0.256 nan 8.180 nan 0.000 0.557 379 I N 2.600 122.856 120.570 -0.524 0.000 2.297 379 I HA 0.235 4.403 4.170 -0.002 0.000 0.291 379 I C -1.201 174.688 176.117 -0.381 0.000 1.033 379 I CA -0.665 60.336 61.300 -0.498 0.000 1.253 379 I CB 0.293 37.860 38.000 -0.721 0.000 1.396 379 I HN -0.297 nan 8.210 nan 0.000 0.476 380 Y N 5.703 126.029 120.300 0.043 0.000 2.335 380 Y HA 0.382 4.930 4.550 -0.002 0.000 0.338 380 Y C 0.370 176.411 175.900 0.235 0.000 0.977 380 Y CA -0.866 57.306 58.100 0.120 0.000 1.114 380 Y CB 1.763 40.282 38.460 0.099 0.000 1.182 380 Y HN 0.501 nan 8.280 nan 0.000 0.463 381 M N 4.870 124.702 119.600 0.386 0.000 2.251 381 M HA 0.117 4.596 4.480 -0.002 0.000 0.346 381 M C -1.660 174.884 176.300 0.407 0.000 1.499 381 M CA 0.248 55.809 55.300 0.435 0.000 1.128 381 M CB 0.018 32.844 32.600 0.377 0.000 1.809 381 M HN 0.792 nan 8.290 nan 0.000 0.464 382 Y N 8.322 128.768 120.300 0.244 0.000 2.516 382 Y HA 0.368 4.916 4.550 -0.002 0.000 0.329 382 Y C -2.279 173.732 175.900 0.185 0.000 1.095 382 Y CA -1.844 56.362 58.100 0.177 0.000 1.213 382 Y CB 0.667 39.235 38.460 0.180 0.000 1.109 382 Y HN 0.557 nan 8.280 nan 0.000 0.630 383 P HA -0.170 nan 4.420 nan 0.000 0.219 383 P C 0.829 177.920 177.300 -0.350 0.000 1.146 383 P CA 1.459 64.296 63.100 -0.437 0.000 0.808 383 P CB 0.515 31.795 31.700 -0.700 0.000 0.779 384 E N -0.070 119.794 120.200 -0.560 0.000 2.130 384 E HA -0.145 4.204 4.350 -0.002 0.000 0.196 384 E C 2.350 178.797 176.600 -0.254 0.000 0.998 384 E CA 1.353 57.454 56.400 -0.498 0.000 0.806 384 E CB -0.865 28.376 29.700 -0.765 0.000 0.738 384 E HN 0.304 nan 8.360 nan 0.000 0.459 385 G N 1.152 109.873 108.800 -0.132 0.000 2.432 385 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 385 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 385 G C 1.501 176.407 174.900 0.010 0.000 1.135 385 G CA 0.262 45.553 45.100 0.318 0.000 0.767 385 G HN 0.163 nan 8.290 nan 0.000 0.550 386 L N -0.053 120.907 121.223 -0.438 0.000 2.027 386 L HA -0.002 4.337 4.340 -0.002 0.000 0.206 386 L C 2.859 179.626 176.870 -0.171 0.000 1.074 386 L CA 1.819 56.293 54.840 -0.610 0.000 0.745 386 L CB -0.301 41.452 42.059 -0.509 0.000 0.898 386 L HN 0.264 nan 8.230 nan 0.000 0.433 387 K N -0.190 120.147 120.400 -0.105 0.000 2.032 387 K HA -0.234 4.084 4.320 -0.002 0.000 0.209 387 K C 1.641 178.244 176.600 0.004 0.000 1.048 387 K CA 1.992 58.257 56.287 -0.037 0.000 0.927 387 K CB -0.039 32.433 32.500 -0.048 0.000 0.712 387 K HN 0.324 nan 8.250 nan 0.000 0.441 388 D N 0.945 121.376 120.400 0.052 0.000 2.104 388 D HA -0.198 4.440 4.640 -0.002 0.000 0.194 388 D C 1.873 178.195 176.300 0.035 0.000 0.994 388 D CA 0.992 55.055 54.000 0.105 0.000 0.830 388 D CB -0.298 40.675 40.800 0.290 0.000 0.959 388 D HN 0.184 nan 8.370 nan 0.000 0.452 389 L N 0.569 121.860 121.223 0.113 0.000 2.046 389 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 389 L C 2.108 178.982 176.870 0.007 0.000 1.077 389 L CA 1.453 56.334 54.840 0.067 0.000 0.747 389 L CB -0.589 41.626 42.059 0.260 0.000 0.896 389 L HN 0.015 nan 8.230 nan 0.000 0.432 390 L N -1.273 119.964 121.223 0.025 0.000 2.201 390 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 390 L C 2.402 179.281 176.870 0.015 0.000 1.105 390 L CA 0.688 55.549 54.840 0.035 0.000 0.775 390 L CB -0.501 41.585 42.059 0.046 0.000 0.913 390 L HN 0.336 nan 8.230 nan 0.000 0.440 391 M N -0.721 118.873 119.600 -0.011 0.000 2.254 391 M HA -0.104 4.375 4.480 -0.002 0.000 0.265 391 M C 2.298 178.565 176.300 -0.055 0.000 1.066 391 M CA 1.597 56.883 55.300 -0.024 0.000 1.123 391 M CB -0.674 31.912 32.600 -0.024 0.000 1.388 391 M HN 0.202 nan 8.290 nan 0.000 0.425 392 I N -0.154 120.351 120.570 -0.108 0.000 2.202 392 I HA -0.296 3.872 4.170 -0.002 0.000 0.242 392 I C 2.383 178.498 176.117 -0.003 0.000 1.091 392 I CA 0.926 62.136 61.300 -0.149 0.000 1.368 392 I CB -0.281 37.509 38.000 -0.350 0.000 1.058 392 I HN 0.195 nan 8.210 nan 0.000 0.410 393 M N 0.428 120.064 119.600 0.060 0.000 2.108 393 M HA -0.230 4.249 4.480 -0.002 0.000 0.261 393 M C 2.268 178.633 176.300 0.109 0.000 1.066 393 M CA 1.673 57.059 55.300 0.142 0.000 1.107 393 M CB -1.242 31.422 32.600 0.105 0.000 1.356 393 M HN 0.211 nan 8.290 nan 0.000 0.406 394 K N 0.054 120.487 120.400 0.055 0.000 2.025 394 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 394 K C 1.555 178.166 176.600 0.019 0.000 1.049 394 K CA 1.382 57.694 56.287 0.042 0.000 0.933 394 K CB 0.058 32.573 32.500 0.026 0.000 0.714 394 K HN 0.284 nan 8.250 nan 0.000 0.438 395 N N 0.342 119.032 118.700 -0.018 0.000 2.409 395 N HA -0.058 4.681 4.740 -0.002 0.000 0.174 395 N C 1.457 176.912 175.510 -0.093 0.000 1.037 395 N CA 0.806 53.828 53.050 -0.047 0.000 0.898 395 N CB 0.346 38.798 38.487 -0.058 0.000 1.010 395 N HN 0.253 nan 8.380 nan 0.000 0.445 396 K N -0.783 119.523 120.400 -0.157 0.000 2.287 396 K HA 0.102 4.420 4.320 -0.002 0.000 0.199 396 K C 0.135 176.512 176.600 -0.371 0.000 1.061 396 K CA 0.371 56.447 56.287 -0.351 0.000 0.976 396 K CB 0.316 32.447 32.500 -0.616 0.000 0.898 396 K HN -0.039 nan 8.250 nan 0.000 0.492 397 Y N -0.238 120.062 120.300 -0.000 0.000 2.696 397 Y HA 0.318 4.866 4.550 -0.003 0.000 0.260 397 Y C 0.715 176.656 175.900 0.068 0.000 1.165 397 Y CA -0.111 58.006 58.100 0.028 0.000 1.189 397 Y CB 1.410 39.872 38.460 0.004 0.000 1.180 397 Y HN 0.311 nan 8.280 nan 0.000 0.538 398 G N 0.702 109.598 108.800 0.161 0.000 2.175 398 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.244 398 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.244 398 G C 0.399 175.379 174.900 0.132 0.000 0.982 398 G CA 0.015 45.200 45.100 0.142 0.000 0.641 398 G HN 0.404 nan 8.290 nan 0.000 0.527 399 N N -0.222 118.554 118.700 0.127 0.000 2.705 399 N HA -0.121 4.617 4.740 -0.002 0.000 0.255 399 N C -1.415 174.172 175.510 0.128 0.000 1.008 399 N CA 1.319 54.435 53.050 0.109 0.000 0.742 399 N CB -0.325 38.208 38.487 0.077 0.000 0.906 399 N HN 0.625 nan 8.380 nan 0.000 0.541 400 P HA 0.293 nan 4.420 nan 0.000 0.274 400 P C -2.664 174.727 177.300 0.151 0.000 1.246 400 P CA -1.197 62.027 63.100 0.207 0.000 0.795 400 P CB 0.150 32.046 31.700 0.326 0.000 1.006 401 P HA 0.106 nan 4.420 nan 0.000 0.263 401 P C -0.352 176.994 177.300 0.076 0.000 1.195 401 P CA 0.870 64.023 63.100 0.089 0.000 0.762 401 P CB 0.077 31.861 31.700 0.140 0.000 0.799 402 I N 4.302 124.842 120.570 -0.050 0.000 2.509 402 I HA 0.318 4.487 4.170 -0.002 0.000 0.293 402 I C -0.352 175.615 176.117 -0.250 0.000 1.020 402 I CA -0.800 60.488 61.300 -0.019 0.000 1.088 402 I CB 1.403 39.427 38.000 0.039 0.000 1.267 402 I HN 0.318 nan 8.210 nan 0.000 0.430 403 Y N 4.835 125.185 120.300 0.084 0.000 2.364 403 Y HA 0.406 4.954 4.550 -0.003 0.000 0.340 403 Y C 0.427 176.389 175.900 0.104 0.000 0.975 403 Y CA -0.941 57.204 58.100 0.076 0.000 1.089 403 Y CB 1.776 40.306 38.460 0.117 0.000 1.192 403 Y HN 0.242 nan 8.280 nan 0.000 0.454 404 I N 3.849 124.560 120.570 0.235 0.000 2.372 404 I HA -0.000 4.168 4.170 -0.002 0.000 0.298 404 I C 1.237 177.471 176.117 0.195 0.000 1.137 404 I CA 0.131 61.550 61.300 0.199 0.000 1.314 404 I CB -0.403 37.730 38.000 0.222 0.000 1.444 404 I HN 0.754 nan 8.210 nan 0.000 0.541 405 T N 2.203 116.837 114.554 0.134 0.000 3.088 405 T HA 0.176 4.525 4.350 -0.002 0.000 0.259 405 T C 0.557 175.269 174.700 0.019 0.000 1.122 405 T CA 0.239 62.332 62.100 -0.012 0.000 1.095 405 T CB 0.169 68.939 68.868 -0.162 0.000 0.930 405 T HN 0.578 nan 8.240 nan 0.000 0.508 406 E N 0.845 121.068 120.200 0.037 0.000 2.335 406 E HA 0.456 4.804 4.350 -0.002 0.000 0.280 406 E C -1.405 175.071 176.600 -0.207 0.000 0.918 406 E CA -0.779 55.647 56.400 0.043 0.000 0.765 406 E CB 1.828 31.603 29.700 0.125 0.000 1.218 406 E HN 0.198 nan 8.360 nan 0.000 0.425 407 N N 1.718 120.271 118.700 -0.245 0.000 2.521 407 N HA 0.535 5.274 4.740 -0.002 0.000 0.269 407 N C -1.314 174.197 175.510 0.001 0.000 1.079 407 N CA -0.194 52.656 53.050 -0.333 0.000 0.980 407 N CB 2.114 40.553 38.487 -0.079 0.000 1.667 407 N HN 0.678 nan 8.380 nan 0.000 0.498 408 G N 1.518 110.344 108.800 0.044 0.000 2.342 408 G HA2 0.432 4.391 3.960 -0.002 0.000 0.297 408 G HA3 0.432 4.391 3.960 -0.002 0.000 0.297 408 G C -1.649 173.246 174.900 -0.007 0.000 1.313 408 G CA -0.637 44.596 45.100 0.222 0.000 0.830 408 G HN 0.694 nan 8.290 nan 0.000 0.506 409 I N -2.389 118.103 120.570 -0.130 0.000 2.934 409 I HA 0.919 5.088 4.170 -0.002 0.000 0.306 409 I C 0.060 175.748 176.117 -0.715 0.000 1.110 409 I CA -1.356 59.702 61.300 -0.403 0.000 1.019 409 I CB 2.562 40.205 38.000 -0.594 0.000 1.227 409 I HN 0.901 nan 8.210 nan 0.000 0.434 410 G N 2.257 110.416 108.800 -1.068 0.000 2.384 410 G HA2 0.408 4.367 3.960 -0.002 0.000 0.316 410 G HA3 0.408 4.367 3.960 -0.002 0.000 0.316 410 G C -1.134 173.460 174.900 -0.510 0.000 1.160 410 G CA -0.373 43.989 45.100 -1.230 0.000 0.936 410 G HN 0.648 nan 8.290 nan 0.000 0.455 411 D N 1.864 122.068 120.400 -0.327 0.000 2.317 411 D HA 0.153 4.791 4.640 -0.002 0.000 0.252 411 D C 0.660 176.900 176.300 -0.100 0.000 1.174 411 D CA 0.044 53.946 54.000 -0.164 0.000 0.866 411 D CB 2.188 42.935 40.800 -0.088 0.000 1.127 411 D HN 0.051 nan 8.370 nan 0.000 0.467 412 V N 2.907 122.778 119.914 -0.071 0.000 2.637 412 V HA 0.073 4.192 4.120 -0.002 0.000 0.296 412 V C 0.355 176.454 176.094 0.008 0.000 1.046 412 V CA 0.384 62.672 62.300 -0.021 0.000 1.066 412 V CB 1.151 32.967 31.823 -0.011 0.000 0.968 412 V HN 0.519 nan 8.190 nan 0.000 0.483 413 D N 2.633 123.052 120.400 0.031 0.000 2.365 413 D HA 0.369 5.008 4.640 -0.002 0.000 0.235 413 D C -0.660 175.676 176.300 0.060 0.000 1.368 413 D CA -0.164 53.864 54.000 0.048 0.000 1.001 413 D CB 1.762 42.597 40.800 0.058 0.000 1.364 413 D HN 0.619 nan 8.370 nan 0.000 0.577 414 T N 1.622 116.209 114.554 0.055 0.000 2.901 414 T HA 0.332 4.681 4.350 -0.002 0.000 0.293 414 T C 0.919 175.651 174.700 0.052 0.000 1.084 414 T CA -0.559 61.577 62.100 0.061 0.000 1.008 414 T CB 1.727 70.630 68.868 0.060 0.000 1.170 414 T HN 0.216 nan 8.240 nan 0.000 0.509 415 K N 0.511 120.944 120.400 0.055 0.000 2.152 415 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 415 K C 1.499 178.121 176.600 0.037 0.000 1.048 415 K CA 1.748 58.062 56.287 0.045 0.000 0.933 415 K CB 0.041 32.569 32.500 0.047 0.000 0.721 415 K HN 0.590 nan 8.250 nan 0.000 0.447 416 E N -0.917 119.306 120.200 0.039 0.000 2.216 416 E HA -0.024 4.324 4.350 -0.002 0.000 0.192 416 E C -0.079 176.538 176.600 0.029 0.000 0.988 416 E CA 0.782 57.201 56.400 0.033 0.000 0.834 416 E CB 0.615 30.336 29.700 0.034 0.000 0.772 416 E HN -0.011 nan 8.360 nan 0.000 0.479 417 T N 2.320 116.893 114.554 0.032 0.000 3.428 417 T HA 0.204 4.553 4.350 -0.002 0.000 0.301 417 T C -2.758 171.959 174.700 0.029 0.000 1.323 417 T CA -1.277 60.839 62.100 0.027 0.000 1.647 417 T CB 1.159 70.043 68.868 0.027 0.000 0.871 417 T HN -0.064 nan 8.240 nan 0.000 0.627 418 P HA 0.160 nan 4.420 nan 0.000 0.269 418 P C -0.346 176.971 177.300 0.029 0.000 1.209 418 P CA -0.541 62.578 63.100 0.032 0.000 0.776 418 P CB 1.132 32.849 31.700 0.028 0.000 0.876 419 L N 4.475 125.722 121.223 0.040 0.000 2.257 419 L HA 0.324 4.663 4.340 -0.002 0.000 0.290 419 L C -2.081 174.807 176.870 0.031 0.000 1.044 419 L CA -2.116 52.746 54.840 0.036 0.000 0.810 419 L CB 1.130 43.221 42.059 0.054 0.000 1.193 419 L HN 0.219 nan 8.230 nan 0.000 0.425 420 P HA 0.010 nan 4.420 nan 0.000 0.265 420 P C 0.690 177.950 177.300 -0.067 0.000 1.193 420 P CA -0.016 63.069 63.100 -0.025 0.000 0.765 420 P CB 0.704 32.385 31.700 -0.032 0.000 0.823 421 M N 2.288 121.814 119.600 -0.123 0.000 2.144 421 M HA -0.264 4.215 4.480 -0.002 0.000 0.260 421 M C 1.796 177.893 176.300 -0.338 0.000 1.067 421 M CA 1.906 57.015 55.300 -0.319 0.000 1.095 421 M CB -0.180 32.179 32.600 -0.403 0.000 1.365 421 M HN 0.453 nan 8.290 nan 0.000 0.406 422 E N -0.255 119.818 120.200 -0.211 0.000 2.072 422 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 422 E C 1.831 178.360 176.600 -0.118 0.000 0.985 422 E CA 1.277 57.578 56.400 -0.165 0.000 0.801 422 E CB -0.123 29.513 29.700 -0.106 0.000 0.750 422 E HN 0.646 nan 8.360 nan 0.000 0.452 423 A N 1.066 123.838 122.820 -0.080 0.000 1.933 423 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 423 A C 2.355 179.908 177.584 -0.051 0.000 1.175 423 A CA 1.628 53.641 52.037 -0.041 0.000 0.628 423 A CB -0.658 18.331 19.000 -0.019 0.000 0.814 423 A HN 0.407 nan 8.150 nan 0.000 0.444 424 A N -0.359 122.420 122.820 -0.069 0.000 1.933 424 A HA 0.010 4.328 4.320 -0.002 0.000 0.218 424 A C 2.092 179.635 177.584 -0.068 0.000 1.175 424 A CA 1.436 53.458 52.037 -0.024 0.000 0.628 424 A CB -0.466 18.576 19.000 0.071 0.000 0.814 424 A HN 0.473 nan 8.150 nan 0.000 0.444 425 L N -0.563 120.556 121.223 -0.173 0.000 2.270 425 L HA 0.006 4.344 4.340 -0.002 0.000 0.210 425 L C 0.283 177.054 176.870 -0.166 0.000 1.104 425 L CA 0.241 54.983 54.840 -0.163 0.000 0.804 425 L CB -0.323 41.605 42.059 -0.218 0.000 0.937 425 L HN 0.248 nan 8.230 nan 0.000 0.450 426 N N 1.700 120.307 118.700 -0.156 0.000 3.298 426 N HA 0.021 4.759 4.740 -0.002 0.000 0.292 426 N C -0.462 174.890 175.510 -0.264 0.000 1.271 426 N CA 0.063 52.977 53.050 -0.226 0.000 1.184 426 N CB 0.015 38.509 38.487 0.011 0.000 1.452 426 N HN 0.243 nan 8.380 nan 0.000 0.534 427 D N -0.450 119.756 120.400 -0.323 0.000 2.896 427 D HA -0.029 4.610 4.640 -0.002 0.000 0.240 427 D C 0.646 176.816 176.300 -0.217 0.000 1.193 427 D CA -0.534 53.354 54.000 -0.187 0.000 0.983 427 D CB -0.444 40.291 40.800 -0.107 0.000 1.074 427 D HN 0.289 nan 8.370 nan 0.000 0.496 428 Y N 0.540 120.831 120.300 -0.016 0.000 2.352 428 Y HA -0.106 4.443 4.550 -0.002 0.000 0.292 428 Y C 2.505 178.392 175.900 -0.022 0.000 1.136 428 Y CA 0.809 58.894 58.100 -0.026 0.000 1.227 428 Y CB 0.083 38.527 38.460 -0.027 0.000 0.991 428 Y HN 0.143 nan 8.280 nan 0.000 0.545 429 K N 0.913 121.376 120.400 0.106 0.000 2.025 429 K HA -0.215 4.103 4.320 -0.002 0.000 0.207 429 K C 2.345 178.980 176.600 0.058 0.000 1.049 429 K CA 1.375 57.703 56.287 0.068 0.000 0.933 429 K CB -0.104 32.412 32.500 0.027 0.000 0.714 429 K HN 0.147 nan 8.250 nan 0.000 0.438 430 R N 0.452 120.956 120.500 0.007 0.000 2.073 430 R HA -0.160 4.179 4.340 -0.002 0.000 0.234 430 R C 2.293 178.640 176.300 0.079 0.000 1.134 430 R CA 1.554 57.661 56.100 0.012 0.000 0.952 430 R CB -0.397 29.887 30.300 -0.025 0.000 0.850 430 R HN 0.259 nan 8.270 nan 0.000 0.433 431 L N 1.407 122.638 121.223 0.013 0.000 2.046 431 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 431 L C 1.769 178.578 176.870 -0.102 0.000 1.077 431 L CA 2.427 57.232 54.840 -0.059 0.000 0.747 431 L CB -0.806 41.190 42.059 -0.106 0.000 0.896 431 L HN 0.291 nan 8.230 nan 0.000 0.432 432 D N -1.934 118.457 120.400 -0.014 0.000 2.104 432 D HA -0.329 4.309 4.640 -0.002 0.000 0.194 432 D C 2.173 178.511 176.300 0.064 0.000 0.994 432 D CA 1.685 55.675 54.000 -0.015 0.000 0.830 432 D CB -0.381 40.442 40.800 0.038 0.000 0.959 432 D HN 0.491 nan 8.370 nan 0.000 0.452 433 Y N 0.798 121.120 120.300 0.037 0.000 2.097 433 Y HA -0.155 4.394 4.550 -0.002 0.000 0.282 433 Y C 2.096 178.140 175.900 0.240 0.000 1.152 433 Y CA 1.756 59.954 58.100 0.162 0.000 1.136 433 Y CB -0.375 38.176 38.460 0.152 0.000 0.975 433 Y HN 0.063 nan 8.280 nan 0.000 0.498 434 I N 0.107 120.905 120.570 0.378 0.000 2.208 434 I HA -0.373 3.796 4.170 -0.002 0.000 0.245 434 I C 2.435 178.553 176.117 0.000 0.000 1.097 434 I CA 1.730 63.183 61.300 0.255 0.000 1.363 434 I CB -0.534 37.608 38.000 0.237 0.000 1.051 434 I HN 0.370 nan 8.210 nan 0.000 0.413 435 Q N 0.287 119.970 119.800 -0.194 0.000 2.084 435 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 435 Q C 2.390 178.307 176.000 -0.138 0.000 0.978 435 Q CA 1.432 57.029 55.803 -0.344 0.000 0.844 435 Q CB -0.090 28.320 28.738 -0.547 0.000 0.898 435 Q HN 0.451 nan 8.270 nan 0.000 0.426 436 R N -0.787 119.656 120.500 -0.096 0.000 2.115 436 R HA -0.108 4.231 4.340 -0.002 0.000 0.230 436 R C 1.832 178.045 176.300 -0.146 0.000 1.111 436 R CA 1.231 57.261 56.100 -0.117 0.000 0.976 436 R CB -0.090 30.108 30.300 -0.169 0.000 0.870 436 R HN 0.387 nan 8.270 nan 0.000 0.445 437 H N -0.104 118.905 119.070 -0.103 0.000 2.403 437 H HA 0.054 4.609 4.556 -0.002 0.000 0.298 437 H C 1.897 177.227 175.328 0.003 0.000 1.059 437 H CA 1.215 57.239 56.048 -0.040 0.000 1.363 437 H CB 0.115 29.879 29.762 0.003 0.000 1.410 437 H HN 0.072 nan 8.280 nan 0.000 0.528 438 I N 0.228 120.812 120.570 0.023 0.000 2.226 438 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 438 I C 2.565 178.875 176.117 0.323 0.000 1.100 438 I CA 0.912 62.236 61.300 0.040 0.000 1.374 438 I CB -0.284 37.625 38.000 -0.153 0.000 1.057 438 I HN 0.312 nan 8.210 nan 0.000 0.413 439 A N 0.375 123.334 122.820 0.231 0.000 1.908 439 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 439 A C 2.367 180.064 177.584 0.188 0.000 1.181 439 A CA 2.496 54.719 52.037 0.311 0.000 0.627 439 A CB -1.114 18.022 19.000 0.227 0.000 0.818 439 A HN 0.384 nan 8.150 nan 0.000 0.445 440 T N 0.445 115.055 114.554 0.094 0.000 2.833 440 T HA -0.071 4.278 4.350 -0.002 0.000 0.269 440 T C 1.758 176.516 174.700 0.098 0.000 1.054 440 T CA 1.346 63.469 62.100 0.038 0.000 1.135 440 T CB -0.339 68.502 68.868 -0.043 0.000 0.869 440 T HN 0.382 nan 8.240 nan 0.000 0.466 441 L N 0.632 121.980 121.223 0.207 0.000 2.056 441 L HA -0.094 4.244 4.340 -0.002 0.000 0.207 441 L C 2.645 179.637 176.870 0.203 0.000 1.078 441 L CA 1.232 56.239 54.840 0.279 0.000 0.749 441 L CB -0.503 41.822 42.059 0.443 0.000 0.901 441 L HN 0.198 nan 8.230 nan 0.000 0.433 442 K N 1.131 121.611 120.400 0.133 0.000 2.020 442 K HA -0.246 4.073 4.320 -0.002 0.000 0.212 442 K C 1.809 178.316 176.600 -0.155 0.000 1.050 442 K CA 1.914 58.056 56.287 -0.241 0.000 0.929 442 K CB -0.208 32.147 32.500 -0.242 0.000 0.714 442 K HN 0.293 nan 8.250 nan 0.000 0.443 443 E N -0.298 119.854 120.200 -0.080 0.000 2.110 443 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 443 E C 2.034 178.603 176.600 -0.051 0.000 0.988 443 E CA 1.455 57.803 56.400 -0.087 0.000 0.804 443 E CB -0.038 29.624 29.700 -0.064 0.000 0.745 443 E HN 0.286 nan 8.360 nan 0.000 0.458 444 S N 0.563 116.259 115.700 -0.006 0.000 2.387 444 S HA -0.069 4.399 4.470 -0.002 0.000 0.226 444 S C 2.001 176.612 174.600 0.019 0.000 1.026 444 S CA 0.611 58.821 58.200 0.016 0.000 0.972 444 S CB -0.086 63.146 63.200 0.053 0.000 0.814 444 S HN 0.186 nan 8.310 nan 0.000 0.477 445 I N 1.753 122.335 120.570 0.020 0.000 2.179 445 I HA -0.204 3.964 4.170 -0.002 0.000 0.242 445 I C 1.913 178.017 176.117 -0.020 0.000 1.088 445 I CA 1.204 62.516 61.300 0.020 0.000 1.357 445 I CB -0.378 37.628 38.000 0.009 0.000 1.051 445 I HN 0.147 nan 8.210 nan 0.000 0.409 446 D N 0.736 121.096 120.400 -0.066 0.000 2.178 446 D HA -0.121 4.518 4.640 -0.002 0.000 0.201 446 D C 2.036 178.308 176.300 -0.046 0.000 0.980 446 D CA 1.129 55.085 54.000 -0.073 0.000 0.842 446 D CB -0.199 40.531 40.800 -0.116 0.000 0.948 446 D HN 0.292 nan 8.370 nan 0.000 0.472 447 L N -0.758 120.444 121.223 -0.035 0.000 2.610 447 L HA 0.135 4.474 4.340 -0.002 0.000 0.232 447 L C 1.460 178.326 176.870 -0.006 0.000 1.149 447 L CA 0.476 55.303 54.840 -0.021 0.000 0.872 447 L CB -0.133 41.915 42.059 -0.018 0.000 0.992 447 L HN 0.185 nan 8.230 nan 0.000 0.447 448 G N -0.772 108.030 108.800 0.002 0.000 2.159 448 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.227 448 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.227 448 G C 0.395 175.314 174.900 0.032 0.000 0.986 448 G CA 0.254 45.363 45.100 0.015 0.000 0.651 448 G HN 0.321 nan 8.290 nan 0.000 0.523 449 S N -0.057 115.666 115.700 0.039 0.000 2.549 449 S HA 0.275 4.743 4.470 -0.002 0.000 0.286 449 S C 1.040 175.684 174.600 0.074 0.000 1.314 449 S CA 0.427 58.662 58.200 0.058 0.000 1.062 449 S CB 0.622 63.863 63.200 0.068 0.000 0.865 449 S HN 0.382 nan 8.310 nan 0.000 0.498 450 N N 3.924 122.666 118.700 0.070 0.000 2.410 450 N HA 0.071 4.809 4.740 -0.002 0.000 0.231 450 N C -0.322 175.212 175.510 0.040 0.000 1.172 450 N CA -0.103 52.987 53.050 0.066 0.000 0.849 450 N CB -0.281 38.246 38.487 0.067 0.000 1.116 450 N HN 0.424 nan 8.380 nan 0.000 0.485 451 V N 0.851 120.809 119.914 0.073 0.000 2.614 451 V HA 0.127 4.246 4.120 -0.002 0.000 0.291 451 V C 0.502 176.614 176.094 0.030 0.000 1.049 451 V CA 0.398 62.719 62.300 0.036 0.000 1.038 451 V CB 1.343 33.257 31.823 0.151 0.000 0.980 451 V HN 0.340 nan 8.190 nan 0.000 0.481 452 Q N 4.759 124.290 119.800 -0.448 0.000 2.140 452 Q HA 0.366 4.705 4.340 -0.002 0.000 0.227 452 Q C 0.354 175.408 176.000 -1.577 0.000 0.798 452 Q CA 0.659 55.999 55.803 -0.772 0.000 0.987 452 Q CB 1.793 30.104 28.738 -0.712 0.000 1.161 452 Q HN 0.938 nan 8.270 nan 0.000 0.480 453 G N 0.317 108.261 108.800 -1.426 0.000 2.506 453 G HA2 0.432 4.391 3.960 -0.002 0.000 0.292 453 G HA3 0.432 4.391 3.960 -0.002 0.000 0.292 453 G C -2.469 172.218 174.900 -0.355 0.000 1.425 453 G CA -0.583 43.854 45.100 -1.104 0.000 0.788 453 G HN 0.004 nan 8.290 nan 0.000 0.490 454 Y N -0.226 119.758 120.300 -0.527 0.000 2.401 454 Y HA 0.720 5.268 4.550 -0.002 0.000 0.330 454 Y C -1.997 173.730 175.900 -0.289 0.000 1.071 454 Y CA -1.358 56.629 58.100 -0.188 0.000 1.049 454 Y CB 1.719 40.126 38.460 -0.088 0.000 1.239 454 Y HN 0.458 nan 8.280 nan 0.000 0.437 455 F N 4.999 124.670 119.950 -0.465 0.000 2.460 455 F HA 0.714 5.240 4.527 -0.002 0.000 0.341 455 F C 0.267 175.809 175.800 -0.430 0.000 1.130 455 F CA -0.838 56.990 58.000 -0.286 0.000 0.962 455 F CB 1.773 40.671 39.000 -0.170 0.000 1.171 455 F HN 0.705 nan 8.300 nan 0.000 0.436 456 A N 4.505 127.307 122.820 -0.030 0.000 2.492 456 A HA 0.042 4.361 4.320 -0.002 0.000 0.254 456 A C -0.464 177.216 177.584 0.160 0.000 1.091 456 A CA -0.420 51.663 52.037 0.077 0.000 0.768 456 A CB 0.136 19.274 19.000 0.229 0.000 1.028 456 A HN 0.912 nan 8.150 nan 0.000 0.498 457 W N 3.286 124.615 121.300 0.049 0.000 2.485 457 W HA 0.387 5.046 4.660 -0.002 0.000 0.315 457 W C -0.525 176.092 176.519 0.164 0.000 1.304 457 W CA 0.508 57.916 57.345 0.105 0.000 1.345 457 W CB 0.379 29.937 29.460 0.163 0.000 1.368 457 W HN 0.847 nan 8.180 nan 0.000 0.497 458 S N 5.346 120.550 115.700 -0.827 0.000 3.634 458 S HA -0.196 4.273 4.470 -0.002 0.000 0.830 458 S C 0.678 175.086 174.600 -0.319 0.000 0.425 458 S CA -0.111 57.540 58.200 -0.916 0.000 1.429 458 S CB -1.255 61.462 63.200 -0.807 0.000 0.843 458 S HN 0.711 nan 8.310 nan 0.000 1.111 459 L N 2.843 123.932 121.223 -0.225 0.000 2.021 459 L HA -0.031 4.307 4.340 -0.002 0.000 0.215 459 L C 0.483 177.289 176.870 -0.107 0.000 1.074 459 L CA 1.961 56.747 54.840 -0.089 0.000 0.760 459 L CB -0.028 42.017 42.059 -0.025 0.000 0.889 459 L HN 0.651 nan 8.230 nan 0.000 0.433 460 L N -0.136 120.990 121.223 -0.162 0.000 2.381 460 L HA 0.322 4.660 4.340 -0.002 0.000 0.268 460 L C -0.720 176.082 176.870 -0.115 0.000 0.997 460 L CA -1.143 53.630 54.840 -0.111 0.000 0.818 460 L CB 1.705 43.710 42.059 -0.089 0.000 1.310 460 L HN -0.121 nan 8.230 nan 0.000 0.416 461 D N 3.169 123.529 120.400 -0.066 0.000 2.533 461 D HA 0.101 4.740 4.640 -0.002 0.000 0.236 461 D C -0.383 175.922 176.300 0.009 0.000 1.137 461 D CA 0.680 54.660 54.000 -0.033 0.000 0.867 461 D CB 0.348 41.081 40.800 -0.112 0.000 1.170 461 D HN 0.661 nan 8.370 nan 0.000 0.474 462 N N 0.408 119.149 118.700 0.068 0.000 3.243 462 N HA 0.229 4.968 4.740 -0.002 0.000 0.280 462 N C -1.109 174.412 175.510 0.018 0.000 1.545 462 N CA -0.822 52.277 53.050 0.083 0.000 0.854 462 N CB 0.696 39.146 38.487 -0.062 0.000 1.612 462 N HN 0.187 nan 8.380 nan 0.000 0.577 463 F N 1.414 121.135 119.950 -0.381 0.000 2.466 463 F HA 0.175 4.700 4.527 -0.002 0.000 0.363 463 F C 0.641 175.992 175.800 -0.748 0.000 1.109 463 F CA -0.222 57.262 58.000 -0.860 0.000 1.161 463 F CB 0.585 39.044 39.000 -0.901 0.000 1.117 463 F HN 0.570 nan 8.300 nan 0.000 0.539 464 E N 7.399 126.990 120.200 -1.015 0.000 2.325 464 E HA 0.184 4.533 4.350 -0.002 0.000 0.295 464 E C -0.277 175.868 176.600 -0.757 0.000 1.461 464 E CA -0.248 55.735 56.400 -0.695 0.000 1.698 464 E CB -0.546 29.039 29.700 -0.192 0.000 1.496 464 E HN 0.724 nan 8.360 nan 0.000 0.474 465 W N -0.058 120.708 121.300 -0.890 0.000 2.152 465 W HA -0.486 4.172 4.660 -0.002 0.000 0.285 465 W C 1.493 177.832 176.519 -0.300 0.000 1.275 465 W CA 1.342 58.315 57.345 -0.620 0.000 1.220 465 W CB -1.806 27.391 29.460 -0.438 0.000 0.889 465 W HN 0.439 nan 8.180 nan 0.000 0.529 466 F N -0.371 119.887 119.950 0.514 0.000 2.546 466 F HA 0.346 4.871 4.527 -0.002 0.000 0.298 466 F C 1.827 177.739 175.800 0.187 0.000 1.120 466 F CA 0.958 59.221 58.000 0.439 0.000 1.456 466 F CB -1.272 38.030 39.000 0.504 0.000 1.088 466 F HN 0.177 nan 8.300 nan 0.000 0.572 467 A N 0.814 123.550 122.820 -0.140 0.000 2.208 467 A HA 0.444 4.763 4.320 -0.002 0.000 0.209 467 A C 2.003 179.496 177.584 -0.151 0.000 1.161 467 A CA 0.734 52.736 52.037 -0.059 0.000 0.782 467 A CB -1.349 17.585 19.000 -0.111 0.000 0.816 467 A HN 0.817 nan 8.150 nan 0.000 0.477 468 G N -0.470 108.058 108.800 -0.454 0.000 2.611 468 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.301 468 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.301 468 G C 0.304 174.836 174.900 -0.614 0.000 1.233 468 G CA 0.649 45.369 45.100 -0.634 0.000 0.993 468 G HN 0.547 nan 8.290 nan 0.000 0.553 469 F N 2.280 122.218 119.950 -0.020 0.000 2.692 469 F HA 0.264 4.789 4.527 -0.002 0.000 0.303 469 F C 2.687 178.486 175.800 -0.001 0.000 1.114 469 F CA 1.188 59.185 58.000 -0.004 0.000 1.361 469 F CB 0.124 39.148 39.000 0.041 0.000 1.063 469 F HN 0.533 nan 8.300 nan 0.000 0.550 470 T N -2.988 111.632 114.554 0.109 0.000 3.113 470 T HA 0.022 4.370 4.350 -0.002 0.000 0.263 470 T C 0.460 175.198 174.700 0.064 0.000 1.143 470 T CA 0.495 62.651 62.100 0.092 0.000 1.090 470 T CB -0.302 68.618 68.868 0.085 0.000 0.922 470 T HN 0.254 nan 8.240 nan 0.000 0.521 471 E N 0.661 120.897 120.200 0.060 0.000 2.256 471 E HA 0.463 4.811 4.350 -0.002 0.000 0.268 471 E C -0.964 175.679 176.600 0.072 0.000 0.877 471 E CA -0.791 55.631 56.400 0.037 0.000 0.757 471 E CB 2.037 31.781 29.700 0.073 0.000 1.183 471 E HN 0.215 nan 8.360 nan 0.000 0.418 472 R N 2.322 122.819 120.500 -0.005 0.000 2.265 472 R HA 0.268 4.607 4.340 -0.002 0.000 0.328 472 R C -0.307 175.975 176.300 -0.030 0.000 0.969 472 R CA -0.193 55.922 56.100 0.025 0.000 0.832 472 R CB 0.735 31.039 30.300 0.007 0.000 1.139 472 R HN 0.629 nan 8.270 nan 0.000 0.457 473 Y N 0.462 120.781 120.300 0.032 0.000 2.444 473 Y HA 0.193 4.742 4.550 -0.002 0.000 0.249 473 Y C 1.587 177.465 175.900 -0.037 0.000 1.134 473 Y CA -0.207 57.927 58.100 0.056 0.000 1.261 473 Y CB 1.009 39.598 38.460 0.215 0.000 1.143 473 Y HN 0.724 nan 8.280 nan 0.000 0.523 474 G N 1.109 109.946 108.800 0.060 0.000 2.491 474 G HA2 0.132 4.090 3.960 -0.002 0.000 0.238 474 G HA3 0.132 4.090 3.960 -0.002 0.000 0.238 474 G C 1.158 176.077 174.900 0.032 0.000 1.277 474 G CA -0.133 44.965 45.100 -0.003 0.000 0.851 474 G HN 0.507 nan 8.290 nan 0.000 0.573 475 I N -0.544 120.042 120.570 0.026 0.000 3.226 475 I HA 0.193 4.362 4.170 -0.002 0.000 0.277 475 I C -0.081 176.067 176.117 0.053 0.000 1.243 475 I CA 0.113 61.443 61.300 0.050 0.000 1.459 475 I CB -0.041 37.999 38.000 0.068 0.000 1.093 475 I HN 0.035 nan 8.210 nan 0.000 0.453 476 V N 1.563 121.502 119.914 0.041 0.000 2.417 476 V HA 0.263 4.382 4.120 -0.002 0.000 0.291 476 V C -0.595 175.564 176.094 0.108 0.000 1.024 476 V CA -0.696 61.646 62.300 0.069 0.000 0.861 476 V CB 1.186 33.019 31.823 0.017 0.000 0.985 476 V HN 0.199 nan 8.190 nan 0.000 0.436 477 Y N 4.795 125.126 120.300 0.052 0.000 2.411 477 Y HA 0.438 4.987 4.550 -0.002 0.000 0.333 477 Y C -0.039 175.920 175.900 0.099 0.000 1.186 477 Y CA 0.204 58.349 58.100 0.075 0.000 1.381 477 Y CB 1.131 39.650 38.460 0.098 0.000 1.273 477 Y HN 0.400 nan 8.280 nan 0.000 0.546 478 V N 6.363 126.048 119.914 -0.380 0.000 2.407 478 V HA 0.145 4.264 4.120 -0.002 0.000 0.291 478 V C -0.800 175.091 176.094 -0.339 0.000 1.018 478 V CA -1.006 61.166 62.300 -0.214 0.000 0.842 478 V CB 1.417 33.141 31.823 -0.164 0.000 0.996 478 V HN 0.696 nan 8.190 nan 0.000 0.426 479 D N 4.260 124.672 120.400 0.020 0.000 2.411 479 D HA 0.243 4.882 4.640 -0.002 0.000 0.225 479 D C 1.183 177.480 176.300 -0.006 0.000 1.156 479 D CA -0.238 53.823 54.000 0.102 0.000 0.874 479 D CB 0.866 41.891 40.800 0.375 0.000 1.034 479 D HN 0.430 nan 8.370 nan 0.000 0.502 480 R N 2.507 122.943 120.500 -0.108 0.000 2.236 480 R HA 0.029 4.367 4.340 -0.002 0.000 0.208 480 R C 1.215 177.467 176.300 -0.081 0.000 1.036 480 R CA 0.560 56.576 56.100 -0.140 0.000 1.001 480 R CB 0.117 30.243 30.300 -0.290 0.000 0.896 480 R HN 0.470 nan 8.270 nan 0.000 0.464 481 N N 0.189 118.866 118.700 -0.038 0.000 2.409 481 N HA -0.077 4.661 4.740 -0.002 0.000 0.179 481 N C 0.953 176.468 175.510 0.008 0.000 1.032 481 N CA 0.455 53.498 53.050 -0.013 0.000 0.898 481 N CB 0.079 38.569 38.487 0.005 0.000 0.971 481 N HN 0.227 nan 8.380 nan 0.000 0.441 482 N N 0.027 118.745 118.700 0.030 0.000 2.483 482 N HA 0.160 4.899 4.740 -0.002 0.000 0.271 482 N C -0.410 175.107 175.510 0.012 0.000 1.350 482 N CA -0.256 52.816 53.050 0.038 0.000 0.886 482 N CB 0.492 39.031 38.487 0.087 0.000 1.106 482 N HN -0.064 nan 8.380 nan 0.000 0.441 483 N N 0.514 119.219 118.700 0.010 0.000 2.699 483 N HA 0.190 4.929 4.740 -0.002 0.000 0.317 483 N C -1.024 174.476 175.510 -0.016 0.000 1.661 483 N CA 0.022 53.067 53.050 -0.008 0.000 0.979 483 N CB 0.036 38.515 38.487 -0.013 0.000 1.329 483 N HN 0.452 nan 8.380 nan 0.000 0.497 484 C N 0.364 119.652 119.300 -0.020 0.000 4.268 484 C HA -0.150 4.308 4.460 -0.002 0.000 0.299 484 C C 0.925 175.893 174.990 -0.036 0.000 1.429 484 C CA 0.454 59.452 59.018 -0.034 0.000 2.018 484 C CB -3.017 24.702 27.740 -0.034 0.000 1.277 484 C HN 0.414 nan 8.230 nan 0.000 0.767 485 T N 0.841 115.383 114.554 -0.020 0.000 2.901 485 T HA 0.308 4.656 4.350 -0.002 0.000 0.301 485 T C 0.492 175.098 174.700 -0.157 0.000 1.012 485 T CA 0.192 62.222 62.100 -0.116 0.000 1.135 485 T CB 0.536 69.321 68.868 -0.138 0.000 0.936 485 T HN 0.416 nan 8.240 nan 0.000 0.539 486 R N 2.008 122.349 120.500 -0.264 0.000 2.297 486 R HA 0.447 4.786 4.340 -0.002 0.000 0.308 486 R C -1.170 174.905 176.300 -0.376 0.000 1.029 486 R CA -0.263 55.728 56.100 -0.182 0.000 0.929 486 R CB 0.502 30.726 30.300 -0.127 0.000 1.046 486 R HN 0.583 nan 8.270 nan 0.000 0.461 487 Y N 2.088 122.442 120.300 0.090 0.000 2.361 487 Y HA 0.359 4.907 4.550 -0.002 0.000 0.337 487 Y C 0.252 176.181 175.900 0.048 0.000 0.965 487 Y CA -0.949 57.182 58.100 0.052 0.000 1.091 487 Y CB 1.508 39.986 38.460 0.030 0.000 1.182 487 Y HN 0.298 nan 8.280 nan 0.000 0.450 488 M N 4.152 123.834 119.600 0.136 0.000 2.238 488 M HA 0.134 4.613 4.480 -0.002 0.000 0.350 488 M C -0.049 176.295 176.300 0.072 0.000 1.321 488 M CA 0.483 55.832 55.300 0.082 0.000 1.097 488 M CB 0.464 33.088 32.600 0.041 0.000 1.713 488 M HN 0.633 nan 8.290 nan 0.000 0.455 489 K N 1.757 122.190 120.400 0.055 0.000 2.179 489 K HA 0.149 4.468 4.320 -0.002 0.000 0.238 489 K C 0.847 177.431 176.600 -0.027 0.000 1.033 489 K CA -0.903 55.385 56.287 0.001 0.000 0.926 489 K CB 0.633 33.137 32.500 0.007 0.000 1.151 489 K HN 0.504 nan 8.250 nan 0.000 0.492 490 E N 0.739 120.873 120.200 -0.111 0.000 2.153 490 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 490 E C 1.993 178.579 176.600 -0.023 0.000 0.988 490 E CA 1.593 57.916 56.400 -0.129 0.000 0.811 490 E CB -0.269 29.185 29.700 -0.409 0.000 0.746 490 E HN 0.663 nan 8.360 nan 0.000 0.466 491 S N 1.351 117.037 115.700 -0.023 0.000 2.359 491 S HA -0.156 4.312 4.470 -0.002 0.000 0.224 491 S C 2.302 176.995 174.600 0.155 0.000 1.035 491 S CA 1.344 59.595 58.200 0.084 0.000 1.018 491 S CB -0.445 62.794 63.200 0.066 0.000 0.876 491 S HN 0.280 nan 8.310 nan 0.000 0.448 492 A N 2.287 125.162 122.820 0.091 0.000 1.933 492 A HA -0.070 4.248 4.320 -0.002 0.000 0.218 492 A C 2.262 179.886 177.584 0.067 0.000 1.175 492 A CA 1.654 53.737 52.037 0.076 0.000 0.628 492 A CB -0.612 18.416 19.000 0.047 0.000 0.814 492 A HN 0.602 nan 8.150 nan 0.000 0.444 493 K N -1.903 118.540 120.400 0.070 0.000 2.057 493 K HA -0.196 4.122 4.320 -0.002 0.000 0.207 493 K C 1.793 178.448 176.600 0.092 0.000 1.049 493 K CA 1.570 57.894 56.287 0.062 0.000 0.931 493 K CB -0.275 32.259 32.500 0.058 0.000 0.714 493 K HN 0.724 nan 8.250 nan 0.000 0.440 494 W N 1.697 122.989 121.300 -0.013 0.000 2.381 494 W HA -0.119 4.540 4.660 -0.002 0.000 0.301 494 W C 1.392 177.913 176.519 0.002 0.000 1.205 494 W CA 1.140 58.481 57.345 -0.006 0.000 1.285 494 W CB -0.173 29.276 29.460 -0.019 0.000 1.133 494 W HN -0.075 nan 8.180 nan 0.000 0.521 495 L N 0.937 122.139 121.223 -0.035 0.000 2.083 495 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 495 L C 2.685 179.423 176.870 -0.220 0.000 1.083 495 L CA 1.934 56.633 54.840 -0.236 0.000 0.752 495 L CB -0.944 41.117 42.059 0.005 0.000 0.899 495 L HN -0.016 nan 8.230 nan 0.000 0.433 496 K N 0.431 120.753 120.400 -0.130 0.000 2.057 496 K HA -0.262 4.057 4.320 -0.002 0.000 0.207 496 K C 2.056 178.552 176.600 -0.173 0.000 1.049 496 K CA 1.771 57.989 56.287 -0.115 0.000 0.931 496 K CB -0.053 32.408 32.500 -0.064 0.000 0.714 496 K HN 0.305 nan 8.250 nan 0.000 0.440 497 E N -0.174 119.896 120.200 -0.217 0.000 2.051 497 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 497 E C 1.936 178.327 176.600 -0.350 0.000 0.991 497 E CA 1.153 57.408 56.400 -0.241 0.000 0.799 497 E CB -0.262 29.317 29.700 -0.201 0.000 0.748 497 E HN 0.398 nan 8.360 nan 0.000 0.449 498 F N 1.961 121.446 119.950 -0.774 0.000 2.091 498 F HA -0.269 4.256 4.527 -0.002 0.000 0.299 498 F C 2.026 177.492 175.800 -0.558 0.000 1.103 498 F CA 1.918 59.405 58.000 -0.855 0.000 1.228 498 F CB -0.167 37.974 39.000 -1.433 0.000 0.984 498 F HN 0.056 nan 8.300 nan 0.000 0.477 499 N N -0.463 117.992 118.700 -0.408 0.000 2.216 499 N HA -0.103 4.635 4.740 -0.002 0.000 0.183 499 N C 1.723 177.069 175.510 -0.275 0.000 1.017 499 N CA 1.943 54.785 53.050 -0.347 0.000 0.861 499 N CB -0.627 37.769 38.487 -0.152 0.000 0.986 499 N HN 0.500 nan 8.380 nan 0.000 0.428 500 T N -3.157 111.260 114.554 -0.228 0.000 3.054 500 T HA 0.476 4.825 4.350 -0.002 0.000 0.255 500 T C 1.671 176.277 174.700 -0.156 0.000 1.035 500 T CA 0.258 62.264 62.100 -0.158 0.000 0.941 500 T CB 0.399 69.198 68.868 -0.114 0.000 1.026 500 T HN 0.060 nan 8.240 nan 0.000 0.533 501 A N 2.100 124.796 122.820 -0.206 0.000 1.845 501 A HA 0.510 4.829 4.320 -0.002 0.000 0.215 501 A C 1.378 178.882 177.584 -0.133 0.000 1.195 501 A CA 1.757 53.693 52.037 -0.168 0.000 0.616 501 A CB -0.760 18.118 19.000 -0.204 0.000 0.832 501 A HN 1.085 nan 8.150 nan 0.000 0.443 502 K N 0.000 120.310 120.400 -0.150 0.000 2.780 502 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 502 K CA 0.000 nan 56.287 nan 0.000 0.838 502 K CB 0.000 nan 32.500 nan 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543