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 1e1f_1_B 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 KVKNWLTFNE 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 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 0.000 176.298 176.300 -0.003 0.000 1.140 12 M CA 0.000 55.303 55.300 0.005 0.000 0.988 12 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 13 L N 1.578 122.802 121.223 0.002 0.000 2.826 13 L HA -0.106 4.234 4.340 -0.000 0.000 0.520 13 L C -0.144 176.731 176.870 0.008 0.000 1.002 13 L CA 1.137 55.978 54.840 0.001 0.000 1.275 13 L CB -0.802 41.244 42.059 -0.022 0.000 1.319 13 L HN 0.786 nan 8.230 nan 0.000 0.648 14 S N 6.081 121.795 115.700 0.025 0.000 2.693 14 S HA 0.910 5.380 4.470 -0.000 0.000 0.276 14 S C -2.137 172.494 174.600 0.052 0.000 1.192 14 S CA -0.622 57.597 58.200 0.032 0.000 0.994 14 S CB 1.824 65.044 63.200 0.034 0.000 1.012 14 S HN 0.719 nan 8.310 nan 0.000 0.550 15 P HA 0.134 nan 4.420 nan 0.000 0.288 15 P C 0.774 178.138 177.300 0.106 0.000 1.291 15 P CA 0.898 64.045 63.100 0.078 0.000 0.766 15 P CB 0.198 31.938 31.700 0.067 0.000 1.242 16 S N -2.865 112.919 115.700 0.140 0.000 2.443 16 S HA -0.309 4.161 4.470 -0.000 0.000 0.241 16 S C 1.173 175.934 174.600 0.269 0.000 1.257 16 S CA 1.925 60.236 58.200 0.185 0.000 1.628 16 S CB -2.488 60.781 63.200 0.115 0.000 2.116 16 S HN 0.664 nan 8.310 nan 0.000 0.638 17 E N 0.416 120.753 120.200 0.229 0.000 2.372 17 E HA 0.409 4.759 4.350 -0.000 0.000 0.201 17 E C 0.339 177.128 176.600 0.315 0.000 0.938 17 E CA 0.232 56.795 56.400 0.272 0.000 0.944 17 E CB 0.268 30.052 29.700 0.139 0.000 0.937 17 E HN 0.717 nan 8.360 nan 0.000 0.495 18 I N 3.856 124.527 120.570 0.168 0.000 2.587 18 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 18 I C -2.233 173.813 176.117 -0.119 0.000 1.134 18 I CA -1.818 59.520 61.300 0.063 0.000 1.410 18 I CB 0.159 38.203 38.000 0.073 0.000 1.392 18 I HN -0.232 nan 8.210 nan 0.000 0.545 19 P HA -0.020 nan 4.420 nan 0.000 0.265 19 P C -0.793 176.150 177.300 -0.595 0.000 1.187 19 P CA 0.116 62.675 63.100 -0.901 0.000 0.766 19 P CB 0.447 32.185 31.700 0.064 0.000 0.820 20 Q N 1.964 120.913 119.800 -1.418 0.000 2.297 20 Q HA 0.291 4.631 4.340 -0.000 0.000 0.268 20 Q C 0.945 176.472 176.000 -0.789 0.000 1.045 20 Q CA -0.743 54.536 55.803 -0.873 0.000 0.861 20 Q CB 1.500 29.800 28.738 -0.731 0.000 1.344 20 Q HN 0.198 nan 8.270 nan 0.000 0.452 21 R N 1.445 121.298 120.500 -1.078 0.000 2.115 21 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 21 R C 0.899 177.101 176.300 -0.164 0.000 1.100 21 R CA 1.916 57.464 56.100 -0.920 0.000 0.980 21 R CB -0.173 29.535 30.300 -0.987 0.000 0.875 21 R HN 0.690 nan 8.270 nan 0.000 0.445 22 D N -1.298 119.025 120.400 -0.129 0.000 2.378 22 D HA -0.157 4.483 4.640 -0.000 0.000 0.227 22 D C 0.838 177.285 176.300 0.245 0.000 1.012 22 D CA 0.334 54.372 54.000 0.064 0.000 0.905 22 D CB -0.440 40.387 40.800 0.045 0.000 0.895 22 D HN 0.241 nan 8.370 nan 0.000 0.532 23 W N 0.253 121.546 121.300 -0.010 0.000 2.453 23 W HA 0.210 4.870 4.660 -0.000 0.000 0.289 23 W C 0.391 176.697 176.519 -0.356 0.000 1.215 23 W CA -0.370 56.858 57.345 -0.195 0.000 1.297 23 W CB -0.728 28.550 29.460 -0.304 0.000 1.113 23 W HN -0.160 nan 8.180 nan 0.000 0.551 24 F N 0.591 120.638 119.950 0.161 0.000 2.440 24 F HA 0.418 4.945 4.527 -0.000 0.000 0.328 24 F C -1.498 174.335 175.800 0.056 0.000 1.070 24 F CA -3.050 54.923 58.000 -0.045 0.000 1.011 24 F CB -0.820 38.001 39.000 -0.298 0.000 1.226 24 F HN -0.463 nan 8.300 nan 0.000 0.491 25 P HA 0.028 nan 4.420 nan 0.000 0.270 25 P C 0.434 177.900 177.300 0.276 0.000 1.227 25 P CA 0.080 63.313 63.100 0.222 0.000 0.788 25 P CB 0.445 32.279 31.700 0.223 0.000 0.926 26 S N -1.219 114.601 115.700 0.200 0.000 2.515 26 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 26 S C 1.436 176.159 174.600 0.204 0.000 0.987 26 S CA 0.940 59.251 58.200 0.184 0.000 0.936 26 S CB -0.632 62.641 63.200 0.122 0.000 0.766 26 S HN 0.398 nan 8.310 nan 0.000 0.528 27 D N 0.820 121.353 120.400 0.221 0.000 2.162 27 D HA 0.118 4.758 4.640 -0.000 0.000 0.203 27 D C 0.158 176.603 176.300 0.242 0.000 0.967 27 D CA -0.102 54.022 54.000 0.206 0.000 0.840 27 D CB -0.329 40.585 40.800 0.191 0.000 0.972 27 D HN 0.341 nan 8.370 nan 0.000 0.482 28 F N 1.019 121.044 119.950 0.125 0.000 2.635 28 F HA 0.034 4.561 4.527 -0.000 0.000 0.379 28 F C 1.012 176.812 175.800 -0.000 0.000 1.094 28 F CA 0.468 58.501 58.000 0.054 0.000 1.300 28 F CB 0.467 39.525 39.000 0.095 0.000 1.035 28 F HN -0.215 nan 8.300 nan 0.000 0.581 29 T N 3.960 118.305 114.554 -0.349 0.000 2.888 29 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 29 T C -0.976 173.381 174.700 -0.572 0.000 1.017 29 T CA -0.537 61.411 62.100 -0.254 0.000 1.022 29 T CB 0.797 69.562 68.868 -0.171 0.000 1.013 29 T HN 0.300 nan 8.240 nan 0.000 0.465 30 F N 1.212 121.038 119.950 -0.206 0.000 2.556 30 F HA 0.791 5.318 4.527 -0.000 0.000 0.314 30 F C 0.742 176.335 175.800 -0.345 0.000 1.106 30 F CA -0.118 57.742 58.000 -0.233 0.000 0.911 30 F CB 2.653 41.645 39.000 -0.013 0.000 1.190 30 F HN 1.135 nan 8.300 nan 0.000 0.448 31 G N 0.504 109.118 108.800 -0.310 0.000 2.634 31 G HA2 0.779 4.739 3.960 -0.000 0.000 0.309 31 G HA3 0.779 4.739 3.960 -0.000 0.000 0.309 31 G C -2.139 172.812 174.900 0.086 0.000 1.299 31 G CA -0.373 44.631 45.100 -0.160 0.000 0.798 31 G HN 0.847 nan 8.290 nan 0.000 0.490 32 A N -1.547 121.470 122.820 0.327 0.000 2.435 32 A HA 1.053 5.373 4.320 -0.000 0.000 0.296 32 A C -0.253 177.595 177.584 0.440 0.000 1.147 32 A CA 0.077 52.313 52.037 0.332 0.000 0.775 32 A CB 1.558 20.683 19.000 0.207 0.000 1.340 32 A HN 2.343 nan 8.150 nan 0.000 0.427 33 A N -0.275 122.684 122.820 0.231 0.000 2.515 33 A HA 0.984 5.304 4.320 -0.000 0.000 0.296 33 A C -0.177 177.311 177.584 -0.160 0.000 1.094 33 A CA 0.099 52.195 52.037 0.099 0.000 0.718 33 A CB 1.427 20.544 19.000 0.194 0.000 1.307 33 A HN 2.220 nan 8.150 nan 0.000 0.408 34 T N -1.923 112.570 114.554 -0.101 0.000 2.731 34 T HA 0.823 5.173 4.350 -0.000 0.000 0.300 34 T C -0.454 174.247 174.700 0.002 0.000 1.283 34 T CA -0.008 61.970 62.100 -0.203 0.000 1.005 34 T CB 1.107 69.941 68.868 -0.056 0.000 1.420 34 T HN 2.113 nan 8.240 nan 0.000 0.503 35 S N -0.485 115.170 115.700 -0.075 0.000 2.540 35 S HA 0.735 5.205 4.470 -0.000 0.000 0.275 35 S C 1.360 175.892 174.600 -0.113 0.000 1.123 35 S CA -0.230 57.805 58.200 -0.274 0.000 0.907 35 S CB 1.409 64.038 63.200 -0.950 0.000 1.081 35 S HN 1.557 nan 8.310 nan 0.000 0.476 36 A N 2.478 125.301 122.820 0.005 0.000 1.863 36 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 36 A C 1.824 179.458 177.584 0.082 0.000 1.233 36 A CA 2.399 54.522 52.037 0.143 0.000 0.655 36 A CB -1.921 17.229 19.000 0.251 0.000 0.839 36 A HN 1.298 nan 8.150 nan 0.000 0.454 37 Y N 0.773 121.067 120.300 -0.011 0.000 2.151 37 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 37 Y C 2.650 178.408 175.900 -0.236 0.000 1.166 37 Y CA 2.430 60.483 58.100 -0.078 0.000 1.163 37 Y CB -0.604 37.834 38.460 -0.036 0.000 0.974 37 Y HN 0.522 nan 8.280 nan 0.000 0.511 38 Q N -0.564 118.981 119.800 -0.425 0.000 2.181 38 Q HA -0.159 4.181 4.340 -0.000 0.000 0.205 38 Q C 2.113 177.944 176.000 -0.282 0.000 0.980 38 Q CA 2.219 57.733 55.803 -0.482 0.000 0.862 38 Q CB -0.167 28.316 28.738 -0.424 0.000 0.905 38 Q HN 0.805 nan 8.270 nan 0.000 0.429 39 I N -4.367 116.100 120.570 -0.172 0.000 3.971 39 I HA 0.098 4.268 4.170 -0.000 0.000 0.303 39 I C 1.571 177.672 176.117 -0.028 0.000 1.233 39 I CA -0.067 61.189 61.300 -0.073 0.000 1.346 39 I CB -0.109 37.880 38.000 -0.018 0.000 1.273 39 I HN -0.109 nan 8.210 nan 0.000 0.448 40 E N 2.532 122.732 120.200 -0.000 0.000 2.068 40 E HA -0.076 4.274 4.350 -0.000 0.000 0.207 40 E C 1.547 178.150 176.600 0.004 0.000 1.032 40 E CA 1.686 58.111 56.400 0.042 0.000 0.839 40 E CB -0.540 29.201 29.700 0.068 0.000 0.758 40 E HN 0.722 nan 8.360 nan 0.000 0.457 41 G N 0.360 109.127 108.800 -0.055 0.000 2.553 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 41 G C 0.272 175.164 174.900 -0.013 0.000 1.277 41 G CA 0.417 45.513 45.100 -0.007 0.000 0.910 41 G HN 1.110 nan 8.290 nan 0.000 0.576 42 A N -1.091 121.746 122.820 0.030 0.000 2.364 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.288 42 A C 1.370 178.852 177.584 -0.170 0.000 1.433 42 A CA 2.002 53.970 52.037 -0.115 0.000 0.757 42 A CB -1.972 16.765 19.000 -0.438 0.000 1.098 42 A HN 2.371 nan 8.150 nan 0.000 0.380 43 W N 0.934 122.178 121.300 -0.093 0.000 2.421 43 W HA -0.089 4.571 4.660 -0.000 0.000 0.270 43 W C 0.554 177.067 176.519 -0.010 0.000 1.233 43 W CA 1.220 58.554 57.345 -0.018 0.000 1.226 43 W CB -0.596 28.919 29.460 0.091 0.000 1.121 43 W HN 1.038 nan 8.180 nan 0.000 0.579 44 N N 0.206 118.350 118.700 -0.926 0.000 2.536 44 N HA 0.090 4.830 4.740 -0.000 0.000 0.286 44 N C -0.867 174.323 175.510 -0.533 0.000 1.577 44 N CA -0.177 52.315 53.050 -0.930 0.000 0.883 44 N CB -0.549 36.951 38.487 -1.645 0.000 1.390 44 N HN 0.183 nan 8.380 nan 0.000 0.491 45 E N 0.291 120.246 120.200 -0.408 0.000 2.227 45 E HA 0.253 4.603 4.350 -0.000 0.000 0.268 45 E C -0.774 175.688 176.600 -0.230 0.000 0.990 45 E CA -0.817 55.418 56.400 -0.275 0.000 0.856 45 E CB 0.802 30.371 29.700 -0.219 0.000 1.159 45 E HN 0.017 nan 8.360 nan 0.000 0.401 46 D N 1.106 121.440 120.400 -0.110 0.000 2.740 46 D HA -0.193 4.447 4.640 -0.000 0.000 0.231 46 D C 0.837 177.103 176.300 -0.057 0.000 1.194 46 D CA 1.517 55.490 54.000 -0.045 0.000 0.673 46 D CB -1.454 39.362 40.800 0.026 0.000 0.995 46 D HN 0.951 nan 8.370 nan 0.000 0.411 47 G N -0.049 108.708 108.800 -0.072 0.000 2.205 47 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.269 47 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.269 47 G C 0.475 175.340 174.900 -0.058 0.000 0.977 47 G CA 0.927 45.995 45.100 -0.054 0.000 0.652 47 G HN 0.709 nan 8.290 nan 0.000 0.539 48 K N 0.994 121.333 120.400 -0.102 0.000 2.489 48 K HA 0.382 4.702 4.320 -0.000 0.000 0.278 48 K C 1.115 177.685 176.600 -0.051 0.000 1.000 48 K CA 0.328 56.571 56.287 -0.073 0.000 1.012 48 K CB -0.044 32.376 32.500 -0.133 0.000 0.903 48 K HN 0.329 nan 8.250 nan 0.000 0.485 49 G N 3.002 111.804 108.800 0.005 0.000 2.476 49 G HA2 0.045 4.005 3.960 -0.000 0.000 0.269 49 G HA3 0.045 4.005 3.960 -0.000 0.000 0.269 49 G C -0.747 174.194 174.900 0.068 0.000 1.195 49 G CA -0.542 44.566 45.100 0.013 0.000 0.843 49 G HN 0.815 nan 8.290 nan 0.000 0.545 50 E N -0.034 120.226 120.200 0.099 0.000 2.413 50 E HA 0.235 4.585 4.350 -0.000 0.000 0.263 50 E C 0.600 177.279 176.600 0.133 0.000 1.015 50 E CA -0.113 56.416 56.400 0.214 0.000 0.916 50 E CB 0.477 30.324 29.700 0.247 0.000 0.947 50 E HN 0.486 nan 8.360 nan 0.000 0.440 51 S N 2.148 117.958 115.700 0.183 0.000 2.747 51 S HA 0.152 4.622 4.470 -0.000 0.000 0.300 51 S C 0.952 175.614 174.600 0.103 0.000 1.121 51 S CA -0.150 58.125 58.200 0.125 0.000 0.995 51 S CB 0.959 64.272 63.200 0.188 0.000 1.113 51 S HN 0.769 nan 8.310 nan 0.000 0.547 52 N N -0.417 118.335 118.700 0.087 0.000 2.166 52 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 52 N C 1.138 176.631 175.510 -0.028 0.000 1.019 52 N CA 1.020 54.081 53.050 0.019 0.000 0.856 52 N CB -0.388 38.096 38.487 -0.005 0.000 0.993 52 N HN 0.694 nan 8.380 nan 0.000 0.426 53 W N 1.522 122.773 121.300 -0.082 0.000 2.476 53 W HA 0.052 4.712 4.660 -0.000 0.000 0.281 53 W C 1.934 178.316 176.519 -0.229 0.000 1.230 53 W CA 0.417 57.640 57.345 -0.202 0.000 1.287 53 W CB -0.068 28.948 29.460 -0.740 0.000 1.108 53 W HN 0.038 nan 8.180 nan 0.000 0.567 54 D N -1.009 119.374 120.400 -0.028 0.000 2.092 54 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 54 D C 1.709 177.792 176.300 -0.362 0.000 0.994 54 D CA 1.911 55.754 54.000 -0.261 0.000 0.828 54 D CB -0.733 40.126 40.800 0.098 0.000 0.963 54 D HN 0.207 nan 8.370 nan 0.000 0.450 55 H N -0.473 118.543 119.070 -0.090 0.000 2.319 55 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 55 H C 1.872 177.234 175.328 0.056 0.000 1.092 55 H CA 1.558 57.615 56.048 0.014 0.000 1.302 55 H CB -0.500 29.291 29.762 0.048 0.000 1.373 55 H HN 0.071 nan 8.280 nan 0.000 0.497 56 F N 0.080 119.997 119.950 -0.054 0.000 2.134 56 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 56 F C 2.366 178.165 175.800 -0.001 0.000 1.097 56 F CA 1.450 59.415 58.000 -0.058 0.000 1.264 56 F CB -0.849 37.993 39.000 -0.264 0.000 1.001 56 F HN 0.270 nan 8.300 nan 0.000 0.479 57 C N -0.353 118.926 119.300 -0.036 0.000 2.457 57 C HA -0.129 4.330 4.460 -0.000 0.000 0.278 57 C C 2.619 177.546 174.990 -0.105 0.000 1.309 57 C CA 1.250 60.218 59.018 -0.084 0.000 1.735 57 C CB -1.772 25.983 27.740 0.025 0.000 1.992 57 C HN 0.540 nan 8.230 nan 0.000 0.493 58 H N 0.181 119.150 119.070 -0.168 0.000 2.428 58 H HA -0.046 4.510 4.556 -0.000 0.000 0.296 58 H C 1.733 176.910 175.328 -0.252 0.000 1.062 58 H CA 1.225 57.143 56.048 -0.216 0.000 1.350 58 H CB -0.104 29.515 29.762 -0.238 0.000 1.403 58 H HN 0.636 nan 8.280 nan 0.000 0.533 59 N N -0.348 118.222 118.700 -0.217 0.000 2.325 59 N HA -0.024 4.716 4.740 -0.000 0.000 0.182 59 N C -0.254 174.791 175.510 -0.776 0.000 1.088 59 N CA 0.148 52.932 53.050 -0.443 0.000 0.879 59 N CB 0.683 38.868 38.487 -0.503 0.000 0.983 59 N HN 0.328 nan 8.380 nan 0.000 0.471 60 H N -0.216 118.688 119.070 -0.278 0.000 2.825 60 H HA 0.146 4.702 4.556 -0.000 0.000 0.226 60 H C -1.895 173.244 175.328 -0.314 0.000 1.414 60 H CA -1.175 54.674 56.048 -0.332 0.000 1.198 60 H CB 0.926 30.394 29.762 -0.489 0.000 2.013 60 H HN 0.183 nan 8.280 nan 0.000 0.530 61 P HA -0.188 nan 4.420 nan 0.000 0.222 61 P C 1.359 178.657 177.300 -0.004 0.000 1.142 61 P CA 1.156 64.231 63.100 -0.042 0.000 0.788 61 P CB 0.403 32.091 31.700 -0.019 0.000 0.767 62 E N 0.174 120.365 120.200 -0.015 0.000 2.347 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 62 E C 1.476 178.088 176.600 0.020 0.000 1.008 62 E CA 0.635 57.041 56.400 0.011 0.000 0.852 62 E CB -0.541 29.162 29.700 0.005 0.000 0.783 62 E HN 0.152 nan 8.360 nan 0.000 0.505 63 R N 1.046 121.538 120.500 -0.014 0.000 2.310 63 R HA 0.213 4.553 4.340 -0.000 0.000 0.202 63 R C 0.731 177.138 176.300 0.179 0.000 0.933 63 R CA -0.018 56.100 56.100 0.030 0.000 1.054 63 R CB -0.500 29.765 30.300 -0.057 0.000 0.985 63 R HN 0.349 nan 8.270 nan 0.000 0.489 64 I N -2.318 118.363 120.570 0.185 0.000 2.433 64 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 64 I C 1.118 177.372 176.117 0.228 0.000 1.001 64 I CA -0.710 60.775 61.300 0.308 0.000 1.119 64 I CB 1.438 39.657 38.000 0.365 0.000 1.289 64 I HN -0.248 nan 8.210 nan 0.000 0.438 65 L N 4.414 125.791 121.223 0.256 0.000 2.058 65 L HA -0.241 4.099 4.340 -0.000 0.000 0.226 65 L C 1.410 178.367 176.870 0.145 0.000 1.089 65 L CA 2.711 57.666 54.840 0.192 0.000 0.799 65 L CB -0.840 41.339 42.059 0.199 0.000 0.900 65 L HN 1.012 nan 8.230 nan 0.000 0.442 66 D N -2.280 118.210 120.400 0.149 0.000 2.463 66 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 66 D C 1.257 177.644 176.300 0.145 0.000 1.174 66 D CA 0.428 54.512 54.000 0.140 0.000 0.829 66 D CB -0.469 40.424 40.800 0.155 0.000 0.993 66 D HN 0.400 nan 8.370 nan 0.000 0.497 67 G N 0.440 109.326 108.800 0.143 0.000 2.258 67 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.274 67 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.274 67 G C 0.443 175.433 174.900 0.149 0.000 1.021 67 G CA 0.804 45.978 45.100 0.123 0.000 0.798 67 G HN 0.815 nan 8.290 nan 0.000 0.507 68 S N -0.875 114.961 115.700 0.227 0.000 2.738 68 S HA 0.831 5.301 4.470 -0.000 0.000 0.284 68 S C 0.029 174.772 174.600 0.238 0.000 1.146 68 S CA 0.144 58.503 58.200 0.266 0.000 0.997 68 S CB 2.029 65.484 63.200 0.425 0.000 1.081 68 S HN 1.295 nan 8.310 nan 0.000 0.553 69 N N -1.177 117.558 118.700 0.058 0.000 3.157 69 N HA 0.470 5.210 4.740 -0.000 0.000 0.291 69 N C -1.144 173.955 175.510 -0.684 0.000 1.515 69 N CA -0.956 51.897 53.050 -0.328 0.000 0.807 69 N CB 1.320 39.716 38.487 -0.151 0.000 1.672 69 N HN 0.464 nan 8.380 nan 0.000 0.592 70 S N -1.223 113.927 115.700 -0.917 0.000 2.457 70 S HA 0.226 4.696 4.470 -0.000 0.000 0.237 70 S C -0.483 173.870 174.600 -0.411 0.000 1.213 70 S CA -0.526 57.178 58.200 -0.826 0.000 1.218 70 S CB -0.849 61.439 63.200 -1.520 0.000 0.922 70 S HN 0.463 nan 8.310 nan 0.000 0.488 71 D N 1.395 121.675 120.400 -0.200 0.000 2.264 71 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 71 D C 1.340 177.717 176.300 0.129 0.000 0.966 71 D CA 0.885 54.878 54.000 -0.011 0.000 0.864 71 D CB 0.226 40.993 40.800 -0.056 0.000 0.933 71 D HN 0.424 nan 8.370 nan 0.000 0.499 72 I N -1.594 118.999 120.570 0.037 0.000 4.197 72 I HA 0.204 4.374 4.170 -0.000 0.000 0.307 72 I C 1.814 177.944 176.117 0.022 0.000 1.236 72 I CA 0.745 62.078 61.300 0.055 0.000 1.321 72 I CB -0.881 37.144 38.000 0.042 0.000 1.309 72 I HN 0.048 nan 8.210 nan 0.000 0.450 73 G N 2.161 110.985 108.800 0.039 0.000 2.634 73 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.309 73 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.309 73 G C 0.930 175.874 174.900 0.073 0.000 1.265 73 G CA 1.006 46.157 45.100 0.085 0.000 0.998 73 G HN 0.602 nan 8.290 nan 0.000 0.551 74 A N 0.244 123.084 122.820 0.033 0.000 2.307 74 A HA 0.470 4.790 4.320 -0.000 0.000 0.218 74 A C 1.323 178.918 177.584 0.019 0.000 1.228 74 A CA 1.513 53.555 52.037 0.008 0.000 0.857 74 A CB -0.708 18.291 19.000 -0.002 0.000 0.897 74 A HN 1.878 nan 8.150 nan 0.000 0.495 75 N N -0.434 118.290 118.700 0.041 0.000 2.716 75 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 75 N C 0.478 176.057 175.510 0.114 0.000 1.033 75 N CA 0.418 53.525 53.050 0.094 0.000 0.727 75 N CB -0.772 37.773 38.487 0.096 0.000 0.950 75 N HN 0.377 nan 8.380 nan 0.000 0.541 76 S N -0.540 115.220 115.700 0.101 0.000 2.555 76 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 76 S C 1.061 175.779 174.600 0.197 0.000 0.978 76 S CA 0.381 58.665 58.200 0.141 0.000 0.934 76 S CB -0.142 63.145 63.200 0.146 0.000 0.766 76 S HN 0.576 nan 8.310 nan 0.000 0.533 77 Y N 1.697 121.946 120.300 -0.086 0.000 2.293 77 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 77 Y C 2.118 177.835 175.900 -0.305 0.000 1.137 77 Y CA 1.571 59.397 58.100 -0.457 0.000 1.202 77 Y CB -0.065 37.997 38.460 -0.664 0.000 0.990 77 Y HN 0.388 nan 8.280 nan 0.000 0.537 78 H N -1.840 117.259 119.070 0.049 0.000 2.639 78 H HA 0.244 4.800 4.556 -0.000 0.000 0.267 78 H C 1.182 176.509 175.328 -0.001 0.000 0.958 78 H CA 0.804 56.856 56.048 0.006 0.000 1.221 78 H CB 0.252 30.032 29.762 0.031 0.000 1.446 78 H HN 0.382 nan 8.280 nan 0.000 0.512 79 M N 1.167 120.840 119.600 0.122 0.000 2.475 79 M HA 0.064 4.544 4.480 -0.000 0.000 0.283 79 M C 1.358 177.636 176.300 -0.037 0.000 1.165 79 M CA -0.301 54.999 55.300 -0.000 0.000 0.976 79 M CB 0.064 32.663 32.600 -0.001 0.000 1.428 79 M HN 0.167 nan 8.290 nan 0.000 0.495 80 Y N 0.580 120.869 120.300 -0.019 0.000 2.151 80 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 80 Y C 1.806 177.639 175.900 -0.112 0.000 1.166 80 Y CA 1.429 59.494 58.100 -0.059 0.000 1.163 80 Y CB -0.824 37.599 38.460 -0.063 0.000 0.974 80 Y HN 0.067 nan 8.280 nan 0.000 0.511 81 K N 0.025 119.925 120.400 -0.835 0.000 2.113 81 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 81 K C 2.012 178.438 176.600 -0.290 0.000 1.047 81 K CA 1.999 57.932 56.287 -0.590 0.000 0.928 81 K CB -0.392 31.737 32.500 -0.618 0.000 0.716 81 K HN 0.431 nan 8.250 nan 0.000 0.446 82 T N 1.299 115.711 114.554 -0.238 0.000 2.857 82 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 82 T C 1.181 175.786 174.700 -0.158 0.000 1.048 82 T CA 1.318 63.315 62.100 -0.171 0.000 1.139 82 T CB -0.204 68.577 68.868 -0.145 0.000 0.874 82 T HN 0.183 nan 8.240 nan 0.000 0.455 83 D N 1.052 121.362 120.400 -0.151 0.000 2.123 83 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 83 D C 2.238 178.388 176.300 -0.251 0.000 0.992 83 D CA 0.720 54.608 54.000 -0.187 0.000 0.833 83 D CB -0.563 40.133 40.800 -0.173 0.000 0.954 83 D HN 0.208 nan 8.370 nan 0.000 0.455 84 V N 0.880 120.664 119.914 -0.216 0.000 2.407 84 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 84 V C 2.555 178.556 176.094 -0.154 0.000 1.055 84 V CA 1.398 63.579 62.300 -0.198 0.000 1.049 84 V CB -0.425 31.326 31.823 -0.120 0.000 0.662 84 V HN 0.135 nan 8.190 nan 0.000 0.455 85 R N -0.321 120.094 120.500 -0.141 0.000 2.080 85 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 85 R C 2.307 178.541 176.300 -0.109 0.000 1.137 85 R CA 1.617 57.648 56.100 -0.115 0.000 0.943 85 R CB -0.280 29.949 30.300 -0.118 0.000 0.846 85 R HN 0.303 nan 8.270 nan 0.000 0.431 86 L N 1.078 122.227 121.223 -0.123 0.000 2.012 86 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 86 L C 2.437 179.246 176.870 -0.100 0.000 1.073 86 L CA 1.587 56.364 54.840 -0.106 0.000 0.748 86 L CB -1.287 40.706 42.059 -0.110 0.000 0.891 86 L HN 0.327 nan 8.230 nan 0.000 0.431 87 L N -0.573 120.567 121.223 -0.139 0.000 2.012 87 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 87 L C 2.651 179.480 176.870 -0.069 0.000 1.073 87 L CA 1.384 56.152 54.840 -0.120 0.000 0.748 87 L CB -0.520 41.420 42.059 -0.198 0.000 0.891 87 L HN 0.232 nan 8.230 nan 0.000 0.431 88 K N 0.775 121.132 120.400 -0.071 0.000 2.026 88 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 88 K C 1.858 178.431 176.600 -0.044 0.000 1.048 88 K CA 1.625 57.883 56.287 -0.047 0.000 0.929 88 K CB -0.210 32.260 32.500 -0.049 0.000 0.713 88 K HN 0.287 nan 8.250 nan 0.000 0.439 89 E N -0.218 119.950 120.200 -0.053 0.000 2.160 89 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 89 E C 1.793 178.366 176.600 -0.045 0.000 0.991 89 E CA 1.526 57.898 56.400 -0.048 0.000 0.810 89 E CB -0.182 29.487 29.700 -0.052 0.000 0.742 89 E HN 0.416 nan 8.360 nan 0.000 0.466 90 M N -0.642 118.931 119.600 -0.044 0.000 2.595 90 M HA 0.104 4.584 4.480 -0.000 0.000 0.248 90 M C 1.042 177.318 176.300 -0.040 0.000 1.119 90 M CA 0.577 55.852 55.300 -0.041 0.000 1.079 90 M CB 0.491 33.073 32.600 -0.030 0.000 1.472 90 M HN 0.197 nan 8.290 nan 0.000 0.501 91 G N 1.712 110.493 108.800 -0.031 0.000 2.246 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.273 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.273 91 G C 0.045 174.951 174.900 0.009 0.000 1.055 91 G CA -0.180 44.909 45.100 -0.019 0.000 0.851 91 G HN 0.282 nan 8.290 nan 0.000 0.500 92 M N 0.034 119.645 119.600 0.019 0.000 2.240 92 M HA 0.233 4.713 4.480 -0.000 0.000 0.333 92 M C 1.191 177.530 176.300 0.065 0.000 1.110 92 M CA -0.024 55.307 55.300 0.052 0.000 1.173 92 M CB 0.338 32.969 32.600 0.051 0.000 1.458 92 M HN 0.153 nan 8.290 nan 0.000 0.458 93 D N 0.539 120.985 120.400 0.076 0.000 2.262 93 D HA 0.237 4.877 4.640 -0.000 0.000 0.212 93 D C 0.288 176.635 176.300 0.080 0.000 0.964 93 D CA 0.736 54.780 54.000 0.074 0.000 0.875 93 D CB 0.555 41.398 40.800 0.072 0.000 0.996 93 D HN 0.608 nan 8.370 nan 0.000 0.497 94 A N -0.390 122.459 122.820 0.048 0.000 2.530 94 A HA 0.557 4.877 4.320 -0.000 0.000 0.288 94 A C -1.979 175.806 177.584 0.335 0.000 1.172 94 A CA -0.547 51.595 52.037 0.176 0.000 0.733 94 A CB 1.954 21.014 19.000 0.100 0.000 1.320 94 A HN 0.059 nan 8.150 nan 0.000 0.419 95 Y N 0.581 121.055 120.300 0.289 0.000 2.361 95 Y HA 0.589 5.139 4.550 -0.000 0.000 0.328 95 Y C -0.414 175.656 175.900 0.284 0.000 1.044 95 Y CA -0.784 57.490 58.100 0.291 0.000 1.085 95 Y CB 1.363 39.947 38.460 0.208 0.000 1.194 95 Y HN 0.788 nan 8.280 nan 0.000 0.438 96 R N 7.362 127.753 120.500 -0.182 0.000 2.255 96 R HA 0.590 4.930 4.340 -0.000 0.000 0.326 96 R C -1.750 174.202 176.300 -0.579 0.000 0.986 96 R CA -0.325 55.477 56.100 -0.498 0.000 0.847 96 R CB 0.427 30.263 30.300 -0.772 0.000 1.111 96 R HN 0.605 nan 8.270 nan 0.000 0.452 97 F N 0.636 120.211 119.950 -0.625 0.000 2.664 97 F HA 0.627 5.154 4.527 -0.000 0.000 0.317 97 F C -1.071 174.551 175.800 -0.295 0.000 1.108 97 F CA -1.099 56.604 58.000 -0.494 0.000 0.957 97 F CB 1.408 40.065 39.000 -0.572 0.000 1.365 97 F HN 0.412 nan 8.300 nan 0.000 0.475 98 S N 1.187 116.867 115.700 -0.034 0.000 2.607 98 S HA 0.795 5.265 4.470 -0.000 0.000 0.303 98 S C -0.921 173.692 174.600 0.021 0.000 1.086 98 S CA -0.773 57.365 58.200 -0.104 0.000 0.995 98 S CB 1.527 64.706 63.200 -0.035 0.000 1.084 98 S HN 0.727 nan 8.310 nan 0.000 0.507 99 I N 1.904 122.408 120.570 -0.110 0.000 2.428 99 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 99 I C 0.423 176.646 176.117 0.177 0.000 0.985 99 I CA -0.585 60.571 61.300 -0.241 0.000 1.260 99 I CB 1.909 39.681 38.000 -0.380 0.000 1.389 99 I HN 0.733 nan 8.210 nan 0.000 0.484 100 S N 5.695 121.600 115.700 0.342 0.000 2.400 100 S HA 0.027 4.497 4.470 -0.000 0.000 0.295 100 S C 0.769 175.591 174.600 0.370 0.000 1.113 100 S CA -0.483 57.958 58.200 0.401 0.000 1.064 100 S CB 0.126 63.581 63.200 0.425 0.000 0.990 100 S HN 0.682 nan 8.310 nan 0.000 0.502 101 W N 7.610 128.904 121.300 -0.011 0.000 2.318 101 W HA -0.043 4.617 4.660 -0.000 0.000 0.313 101 W C -1.330 175.028 176.519 -0.269 0.000 1.221 101 W CA 1.340 58.322 57.345 -0.605 0.000 1.266 101 W CB -1.556 27.504 29.460 -0.667 0.000 1.150 101 W HN 0.618 nan 8.180 nan 0.000 0.496 102 P HA -0.128 nan 4.420 nan 0.000 0.229 102 P C 1.560 178.934 177.300 0.123 0.000 1.160 102 P CA 1.430 64.564 63.100 0.057 0.000 0.777 102 P CB -0.307 31.413 31.700 0.034 0.000 0.814 103 R N -0.406 120.213 120.500 0.198 0.000 2.240 103 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 103 R C 1.749 178.201 176.300 0.253 0.000 1.011 103 R CA 0.451 56.667 56.100 0.193 0.000 1.007 103 R CB -0.077 30.366 30.300 0.240 0.000 0.911 103 R HN 0.075 nan 8.270 nan 0.000 0.468 104 I N 0.184 120.936 120.570 0.304 0.000 2.729 104 I HA 0.030 4.200 4.170 -0.000 0.000 0.256 104 I C 0.675 176.940 176.117 0.246 0.000 1.115 104 I CA 0.782 62.277 61.300 0.325 0.000 1.446 104 I CB 0.026 38.282 38.000 0.426 0.000 1.176 104 I HN 0.040 nan 8.210 nan 0.000 0.446 105 L N 1.921 123.285 121.223 0.235 0.000 2.445 105 L HA 0.260 4.600 4.340 -0.000 0.000 0.252 105 L C -1.679 175.256 176.870 0.109 0.000 1.105 105 L CA -1.292 53.675 54.840 0.211 0.000 0.943 105 L CB 1.316 43.572 42.059 0.327 0.000 1.277 105 L HN -0.128 nan 8.230 nan 0.000 0.465 106 P HA -0.223 nan 4.420 nan 0.000 0.218 106 P C 0.889 178.181 177.300 -0.013 0.000 1.152 106 P CA 1.639 64.756 63.100 0.028 0.000 0.857 106 P CB 0.216 31.933 31.700 0.029 0.000 0.787 107 K N -2.583 117.816 120.400 -0.002 0.000 2.374 107 K HA 0.265 4.585 4.320 -0.000 0.000 0.196 107 K C 1.344 177.903 176.600 -0.067 0.000 1.023 107 K CA 0.596 56.861 56.287 -0.036 0.000 1.103 107 K CB -0.042 32.452 32.500 -0.010 0.000 0.848 107 K HN 0.118 nan 8.250 nan 0.000 0.528 108 G N 1.982 110.747 108.800 -0.059 0.000 2.245 108 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 108 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 108 G C 0.446 175.448 174.900 0.171 0.000 0.985 108 G CA 1.178 46.216 45.100 -0.104 0.000 0.625 108 G HN 0.458 nan 8.290 nan 0.000 0.536 109 T N -3.011 111.627 114.554 0.140 0.000 2.949 109 T HA 0.690 5.040 4.350 -0.000 0.000 0.287 109 T C 1.061 175.831 174.700 0.118 0.000 1.034 109 T CA 0.295 62.486 62.100 0.151 0.000 1.018 109 T CB 2.248 71.153 68.868 0.061 0.000 1.135 109 T HN 0.226 nan 8.240 nan 0.000 0.532 110 K N 0.167 120.497 120.400 -0.117 0.000 2.097 110 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 110 K C 1.726 178.249 176.600 -0.129 0.000 1.049 110 K CA 1.597 57.634 56.287 -0.416 0.000 0.933 110 K CB -0.198 31.666 32.500 -1.059 0.000 0.717 110 K HN 0.659 nan 8.250 nan 0.000 0.442 111 E N 0.054 120.201 120.200 -0.088 0.000 2.058 111 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 111 E C 1.968 178.571 176.600 0.004 0.000 0.997 111 E CA 1.513 57.892 56.400 -0.036 0.000 0.801 111 E CB -0.670 29.016 29.700 -0.024 0.000 0.746 111 E HN 0.539 nan 8.360 nan 0.000 0.450 112 G N -0.164 108.651 108.800 0.025 0.000 2.462 112 G HA2 0.072 4.032 3.960 -0.000 0.000 0.220 112 G HA3 0.072 4.032 3.960 -0.000 0.000 0.220 112 G C 0.789 175.725 174.900 0.060 0.000 1.121 112 G CA 0.734 45.858 45.100 0.040 0.000 0.758 112 G HN 0.623 nan 8.290 nan 0.000 0.559 113 G N -1.187 107.666 108.800 0.088 0.000 2.663 113 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 113 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 113 G C -0.491 174.497 174.900 0.147 0.000 1.288 113 G CA -0.458 44.706 45.100 0.107 0.000 0.836 113 G HN 0.542 nan 8.290 nan 0.000 0.584 114 I N 1.138 121.794 120.570 0.143 0.000 2.353 114 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 114 I C 0.422 176.611 176.117 0.120 0.000 0.992 114 I CA -0.880 60.508 61.300 0.147 0.000 1.268 114 I CB 1.580 39.655 38.000 0.125 0.000 1.387 114 I HN 0.504 nan 8.210 nan 0.000 0.478 115 N N 8.694 127.474 118.700 0.133 0.000 2.401 115 N HA 0.175 4.915 4.740 -0.000 0.000 0.255 115 N C -1.940 173.645 175.510 0.125 0.000 1.110 115 N CA -1.906 51.212 53.050 0.115 0.000 0.949 115 N CB 1.520 40.077 38.487 0.116 0.000 1.110 115 N HN 0.250 nan 8.380 nan 0.000 0.490 116 P HA -0.094 nan 4.420 nan 0.000 0.215 116 P C 0.511 177.880 177.300 0.115 0.000 1.153 116 P CA 1.082 64.240 63.100 0.097 0.000 0.853 116 P CB 0.403 32.146 31.700 0.072 0.000 0.788 117 D N -1.096 119.369 120.400 0.107 0.000 2.178 117 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 117 D C 2.213 178.610 176.300 0.161 0.000 0.980 117 D CA 1.554 55.626 54.000 0.119 0.000 0.842 117 D CB -0.980 39.883 40.800 0.106 0.000 0.948 117 D HN 0.155 nan 8.370 nan 0.000 0.472 118 G N 0.990 109.899 108.800 0.181 0.000 2.402 118 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 118 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 118 G C 1.617 176.721 174.900 0.341 0.000 1.162 118 G CA 0.145 45.395 45.100 0.249 0.000 0.777 118 G HN 0.164 nan 8.290 nan 0.000 0.539 119 I N 1.040 121.806 120.570 0.327 0.000 2.179 119 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 119 I C 2.543 178.865 176.117 0.342 0.000 1.088 119 I CA 1.355 62.895 61.300 0.398 0.000 1.357 119 I CB -0.941 37.185 38.000 0.210 0.000 1.051 119 I HN 0.217 nan 8.210 nan 0.000 0.409 120 K N 0.184 120.702 120.400 0.196 0.000 2.032 120 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 120 K C 2.438 179.053 176.600 0.025 0.000 1.048 120 K CA 1.760 58.116 56.287 0.115 0.000 0.927 120 K CB -0.421 32.129 32.500 0.083 0.000 0.712 120 K HN 0.174 nan 8.250 nan 0.000 0.441 121 Y N 0.429 120.620 120.300 -0.182 0.000 2.081 121 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 121 Y C 1.828 177.411 175.900 -0.529 0.000 1.163 121 Y CA 1.893 59.706 58.100 -0.479 0.000 1.135 121 Y CB -0.675 37.441 38.460 -0.574 0.000 0.970 121 Y HN 0.126 nan 8.280 nan 0.000 0.498 122 Y N -0.174 119.944 120.300 -0.303 0.000 2.352 122 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 122 Y C 2.676 178.323 175.900 -0.422 0.000 1.136 122 Y CA 1.488 59.272 58.100 -0.527 0.000 1.227 122 Y CB -0.725 37.479 38.460 -0.427 0.000 0.991 122 Y HN 0.072 nan 8.280 nan 0.000 0.545 123 R N 0.957 121.487 120.500 0.051 0.000 2.066 123 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 123 R C 1.825 178.101 176.300 -0.040 0.000 1.131 123 R CA 1.750 57.944 56.100 0.155 0.000 0.955 123 R CB -0.536 29.915 30.300 0.252 0.000 0.851 123 R HN 0.228 nan 8.270 nan 0.000 0.432 124 N N 0.442 119.047 118.700 -0.157 0.000 2.120 124 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 124 N C 1.619 176.985 175.510 -0.241 0.000 1.024 124 N CA 1.364 54.314 53.050 -0.167 0.000 0.852 124 N CB -0.394 37.978 38.487 -0.192 0.000 1.003 124 N HN 0.197 nan 8.380 nan 0.000 0.424 125 L N 1.497 122.381 121.223 -0.565 0.000 2.046 125 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 125 L C 2.016 178.737 176.870 -0.248 0.000 1.077 125 L CA 1.256 55.783 54.840 -0.522 0.000 0.747 125 L CB -0.547 40.968 42.059 -0.907 0.000 0.896 125 L HN 0.068 nan 8.230 nan 0.000 0.432 126 I N -0.237 120.211 120.570 -0.203 0.000 2.179 126 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 126 I C 2.160 178.272 176.117 -0.009 0.000 1.088 126 I CA 1.171 62.436 61.300 -0.058 0.000 1.357 126 I CB -0.598 37.381 38.000 -0.034 0.000 1.051 126 I HN 0.372 nan 8.210 nan 0.000 0.409 127 N N 0.873 119.570 118.700 -0.004 0.000 2.069 127 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 127 N C 1.839 177.362 175.510 0.021 0.000 1.031 127 N CA 1.256 54.320 53.050 0.023 0.000 0.852 127 N CB -0.478 38.028 38.487 0.032 0.000 1.018 127 N HN 0.191 nan 8.380 nan 0.000 0.423 128 L N 1.379 122.614 121.223 0.020 0.000 2.046 128 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 128 L C 2.118 178.997 176.870 0.016 0.000 1.077 128 L CA 1.220 56.077 54.840 0.028 0.000 0.747 128 L CB -0.737 41.365 42.059 0.072 0.000 0.896 128 L HN 0.123 nan 8.230 nan 0.000 0.432 129 L N -1.321 119.912 121.223 0.016 0.000 1.989 129 L HA -0.283 4.057 4.340 -0.000 0.000 0.211 129 L C 2.533 179.429 176.870 0.044 0.000 1.071 129 L CA 1.625 56.487 54.840 0.037 0.000 0.749 129 L CB -0.589 41.522 42.059 0.087 0.000 0.890 129 L HN 0.283 nan 8.230 nan 0.000 0.431 130 L N -0.586 120.663 121.223 0.044 0.000 2.079 130 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 130 L C 2.463 179.352 176.870 0.032 0.000 1.081 130 L CA 1.282 56.147 54.840 0.042 0.000 0.752 130 L CB -0.516 41.567 42.059 0.039 0.000 0.896 130 L HN 0.333 nan 8.230 nan 0.000 0.433 131 E N -0.169 120.046 120.200 0.025 0.000 2.265 131 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 131 E C 1.033 177.640 176.600 0.012 0.000 0.996 131 E CA 0.633 57.043 56.400 0.017 0.000 0.832 131 E CB 0.014 29.722 29.700 0.013 0.000 0.756 131 E HN 0.499 nan 8.360 nan 0.000 0.491 132 N N -0.303 118.404 118.700 0.012 0.000 2.238 132 N HA 0.047 4.787 4.740 -0.000 0.000 0.222 132 N C 0.422 175.942 175.510 0.017 0.000 1.133 132 N CA 0.558 53.611 53.050 0.005 0.000 0.854 132 N CB 1.492 39.973 38.487 -0.010 0.000 1.041 132 N HN 0.171 nan 8.380 nan 0.000 0.510 133 G N 1.480 110.297 108.800 0.028 0.000 2.179 133 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 133 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 133 G C 0.035 174.969 174.900 0.056 0.000 1.010 133 G CA -0.010 45.114 45.100 0.039 0.000 0.736 133 G HN 0.371 nan 8.290 nan 0.000 0.513 134 I N 0.534 121.142 120.570 0.064 0.000 2.312 134 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 134 I C 0.416 176.610 176.117 0.129 0.000 1.008 134 I CA -0.854 60.505 61.300 0.098 0.000 1.226 134 I CB 1.387 39.443 38.000 0.094 0.000 1.371 134 I HN 0.077 nan 8.210 nan 0.000 0.468 135 E N 9.939 130.232 120.200 0.155 0.000 2.290 135 E HA 0.236 4.586 4.350 -0.000 0.000 0.277 135 E C -2.358 174.387 176.600 0.241 0.000 1.035 135 E CA -1.856 54.644 56.400 0.166 0.000 0.873 135 E CB 0.744 30.561 29.700 0.195 0.000 1.029 135 E HN 0.197 nan 8.360 nan 0.000 0.419 136 P HA 0.119 nan 4.420 nan 0.000 0.293 136 P C -1.293 175.919 177.300 -0.146 0.000 1.300 136 P CA -0.379 62.780 63.100 0.098 0.000 0.792 136 P CB 0.355 32.098 31.700 0.072 0.000 0.925 137 Y N 2.084 122.174 120.300 -0.349 0.000 2.417 137 Y HA 0.233 4.783 4.550 -0.000 0.000 0.336 137 Y C 0.386 175.808 175.900 -0.798 0.000 0.961 137 Y CA -0.734 57.051 58.100 -0.525 0.000 1.215 137 Y CB 1.330 39.495 38.460 -0.491 0.000 1.120 137 Y HN 0.091 nan 8.280 nan 0.000 0.499 138 V N 3.639 123.044 119.914 -0.848 0.000 2.383 138 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 138 V C 0.167 175.911 176.094 -0.584 0.000 1.036 138 V CA -0.670 61.025 62.300 -1.008 0.000 0.889 138 V CB 1.188 32.309 31.823 -1.170 0.000 0.985 138 V HN 0.696 nan 8.190 nan 0.000 0.459 139 T N 6.654 120.894 114.554 -0.523 0.000 2.727 139 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 139 T C 1.436 176.009 174.700 -0.212 0.000 0.942 139 T CA -0.159 61.768 62.100 -0.289 0.000 0.997 139 T CB 0.716 69.452 68.868 -0.221 0.000 0.917 139 T HN 0.430 nan 8.240 nan 0.000 0.487 140 I N 1.860 122.341 120.570 -0.150 0.000 2.179 140 I HA -0.021 4.149 4.170 -0.000 0.000 0.242 140 I C 0.635 176.796 176.117 0.073 0.000 1.088 140 I CA 1.331 62.526 61.300 -0.175 0.000 1.357 140 I CB 0.060 37.825 38.000 -0.391 0.000 1.051 140 I HN 0.479 nan 8.210 nan 0.000 0.409 141 F N 0.198 120.069 119.950 -0.133 0.000 2.499 141 F HA 0.371 4.898 4.527 -0.000 0.000 0.333 141 F C -0.183 175.573 175.800 -0.073 0.000 1.138 141 F CA -0.795 57.198 58.000 -0.011 0.000 0.945 141 F CB 0.742 39.644 39.000 -0.164 0.000 1.181 141 F HN -0.080 nan 8.300 nan 0.000 0.435 142 H N 6.892 125.481 119.070 -0.801 0.000 2.429 142 H HA 0.228 4.784 4.556 -0.000 0.000 0.237 142 H C -0.708 174.038 175.328 -0.970 0.000 1.378 142 H CA -0.187 55.319 56.048 -0.904 0.000 1.170 142 H CB 0.016 29.449 29.762 -0.547 0.000 1.671 142 H HN 0.777 nan 8.280 nan 0.000 0.541 143 W N 0.015 120.382 121.300 -1.555 0.000 1.628 143 W HA -0.248 4.412 4.660 0.000 0.000 0.245 143 W C -0.594 175.898 176.519 -0.045 0.000 0.995 143 W CA 0.845 57.763 57.345 -0.711 0.000 0.424 143 W CB -2.244 27.046 29.460 -0.284 0.000 2.004 143 W HN 0.571 nan 8.180 nan 0.000 1.271 144 D N 1.017 121.479 120.400 0.104 0.000 2.494 144 D HA 0.433 5.073 4.640 -0.000 0.000 0.217 144 D C 0.196 176.817 176.300 0.535 0.000 1.153 144 D CA -0.257 53.986 54.000 0.404 0.000 0.954 144 D CB 0.411 41.415 40.800 0.340 0.000 1.034 144 D HN -0.129 nan 8.370 nan 0.000 0.518 145 V N 2.747 122.988 119.914 0.545 0.000 2.546 145 V HA 0.266 4.386 4.120 -0.000 0.000 0.284 145 V C -2.009 174.052 176.094 -0.054 0.000 1.050 145 V CA -1.772 60.700 62.300 0.288 0.000 0.981 145 V CB 1.283 33.307 31.823 0.334 0.000 0.990 145 V HN 0.340 nan 8.190 nan 0.000 0.474 146 P HA 0.054 nan 4.420 nan 0.000 0.267 146 P C 0.389 177.521 177.300 -0.280 0.000 1.209 146 P CA 0.108 62.990 63.100 -0.363 0.000 0.763 146 P CB 0.596 31.921 31.700 -0.624 0.000 0.816 147 Q N 4.996 124.691 119.800 -0.176 0.000 2.181 147 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 147 Q C 1.874 177.722 176.000 -0.254 0.000 0.980 147 Q CA 2.278 57.955 55.803 -0.210 0.000 0.862 147 Q CB -1.066 27.557 28.738 -0.191 0.000 0.905 147 Q HN 0.498 nan 8.270 nan 0.000 0.429 148 A N 0.005 122.688 122.820 -0.229 0.000 1.908 148 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 148 A C 2.072 179.468 177.584 -0.314 0.000 1.181 148 A CA 1.579 53.483 52.037 -0.221 0.000 0.627 148 A CB -0.708 18.192 19.000 -0.166 0.000 0.818 148 A HN 0.456 nan 8.150 nan 0.000 0.445 149 L N -1.411 119.561 121.223 -0.418 0.000 2.109 149 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 149 L C 2.595 179.028 176.870 -0.729 0.000 1.086 149 L CA 1.427 55.861 54.840 -0.677 0.000 0.760 149 L CB -0.513 41.158 42.059 -0.646 0.000 0.910 149 L HN 0.350 nan 8.230 nan 0.000 0.437 150 E N 0.801 120.736 120.200 -0.442 0.000 2.085 150 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 150 E C 2.052 178.481 176.600 -0.285 0.000 0.994 150 E CA 1.553 57.774 56.400 -0.298 0.000 0.801 150 E CB 0.057 29.634 29.700 -0.204 0.000 0.743 150 E HN 0.375 nan 8.360 nan 0.000 0.453 151 E N -0.463 119.565 120.200 -0.286 0.000 2.158 151 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 151 E C 1.891 178.370 176.600 -0.200 0.000 0.982 151 E CA 0.721 56.993 56.400 -0.214 0.000 0.823 151 E CB 0.029 29.616 29.700 -0.189 0.000 0.766 151 E HN 0.070 nan 8.360 nan 0.000 0.468 152 K N 0.020 120.244 120.400 -0.294 0.000 2.025 152 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 152 K C 0.805 177.338 176.600 -0.113 0.000 1.049 152 K CA 1.646 57.799 56.287 -0.222 0.000 0.933 152 K CB 0.145 32.483 32.500 -0.270 0.000 0.714 152 K HN 0.237 nan 8.250 nan 0.000 0.438 153 Y N -3.742 116.518 120.300 -0.065 0.000 2.888 153 Y HA 0.408 4.958 4.550 -0.000 0.000 0.260 153 Y C 0.299 176.161 175.900 -0.063 0.000 1.113 153 Y CA -0.444 57.620 58.100 -0.060 0.000 1.237 153 Y CB 0.054 38.480 38.460 -0.058 0.000 1.307 153 Y HN 0.123 nan 8.280 nan 0.000 0.580 154 G N 0.475 109.231 108.800 -0.073 0.000 2.147 154 G HA2 0.073 4.033 3.960 -0.000 0.000 0.244 154 G HA3 0.073 4.033 3.960 -0.000 0.000 0.244 154 G C 1.307 176.240 174.900 0.055 0.000 1.005 154 G CA 0.574 45.668 45.100 -0.010 0.000 0.713 154 G HN 1.626 nan 8.290 nan 0.000 0.515 155 G N -0.234 108.529 108.800 -0.061 0.000 2.660 155 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.321 155 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.321 155 G C 0.850 175.856 174.900 0.176 0.000 1.246 155 G CA 0.975 46.097 45.100 0.038 0.000 1.000 155 G HN 1.024 nan 8.290 nan 0.000 0.550 156 F N 1.222 121.340 119.950 0.280 0.000 2.722 156 F HA 0.280 4.807 4.527 -0.000 0.000 0.298 156 F C 2.453 178.311 175.800 0.096 0.000 1.175 156 F CA 0.759 58.903 58.000 0.239 0.000 1.462 156 F CB -0.018 39.187 39.000 0.341 0.000 1.111 156 F HN 0.156 nan 8.300 nan 0.000 0.592 157 L N -0.658 120.644 121.223 0.131 0.000 2.592 157 L HA 0.012 4.352 4.340 -0.000 0.000 0.227 157 L C 0.472 177.352 176.870 0.016 0.000 1.127 157 L CA -0.114 54.699 54.840 -0.046 0.000 0.884 157 L CB -0.388 41.575 42.059 -0.160 0.000 1.065 157 L HN -0.102 nan 8.230 nan 0.000 0.457 158 D N 1.541 121.988 120.400 0.080 0.000 2.660 158 D HA -0.128 4.512 4.640 -0.000 0.000 0.253 158 D C 1.088 177.277 176.300 -0.185 0.000 1.256 158 D CA 0.660 54.642 54.000 -0.031 0.000 0.914 158 D CB 0.697 41.396 40.800 -0.167 0.000 1.137 158 D HN 0.131 nan 8.370 nan 0.000 0.542 159 K N 1.604 121.876 120.400 -0.214 0.000 2.362 159 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 159 K C 1.949 178.219 176.600 -0.550 0.000 1.046 159 K CA 1.070 57.142 56.287 -0.358 0.000 0.952 159 K CB 0.040 32.432 32.500 -0.180 0.000 0.753 159 K HN 0.462 nan 8.250 nan 0.000 0.466 160 S N -0.182 115.297 115.700 -0.369 0.000 2.461 160 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 160 S C 0.340 174.834 174.600 -0.177 0.000 1.005 160 S CA 0.238 58.290 58.200 -0.248 0.000 0.942 160 S CB -0.256 62.848 63.200 -0.160 0.000 0.776 160 S HN 0.323 nan 8.310 nan 0.000 0.514 161 H N 0.516 119.585 119.070 -0.002 0.000 2.862 161 H HA -0.103 4.453 4.556 -0.000 0.000 0.290 161 H C 0.699 176.053 175.328 0.043 0.000 1.211 161 H CA 1.407 57.491 56.048 0.061 0.000 1.140 161 H CB -1.627 28.203 29.762 0.114 0.000 1.341 161 H HN 0.660 nan 8.280 nan 0.000 0.392 162 K N -1.061 119.356 120.400 0.029 0.000 2.625 162 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 162 K C 1.867 178.426 176.600 -0.069 0.000 1.412 162 K CA 0.506 56.798 56.287 0.008 0.000 0.989 162 K CB 0.483 32.977 32.500 -0.009 0.000 1.682 162 K HN 0.022 nan 8.250 nan 0.000 0.496 163 S N 1.960 117.517 115.700 -0.239 0.000 2.359 163 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 163 S C 1.859 176.304 174.600 -0.259 0.000 1.038 163 S CA 1.818 59.794 58.200 -0.372 0.000 1.051 163 S CB -0.351 62.291 63.200 -0.929 0.000 0.944 163 S HN 0.356 nan 8.310 nan 0.000 0.433 164 I N 1.778 122.141 120.570 -0.344 0.000 2.286 164 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 164 I C 2.006 178.198 176.117 0.125 0.000 1.115 164 I CA 1.078 62.353 61.300 -0.041 0.000 1.392 164 I CB -0.435 37.475 38.000 -0.151 0.000 1.065 164 I HN 0.089 nan 8.210 nan 0.000 0.418 165 V N 0.688 120.676 119.914 0.125 0.000 2.295 165 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 165 V C 2.403 178.636 176.094 0.232 0.000 1.049 165 V CA 2.161 64.596 62.300 0.224 0.000 1.024 165 V CB -0.948 30.991 31.823 0.193 0.000 0.648 165 V HN 0.455 nan 8.190 nan 0.000 0.447 166 E N -0.005 120.289 120.200 0.157 0.000 2.072 166 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 166 E C 1.949 178.680 176.600 0.218 0.000 0.985 166 E CA 1.414 57.907 56.400 0.154 0.000 0.801 166 E CB -0.212 29.542 29.700 0.091 0.000 0.750 166 E HN 0.608 nan 8.360 nan 0.000 0.452 167 D N 0.038 120.603 120.400 0.276 0.000 2.149 167 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 167 D C 1.740 178.341 176.300 0.501 0.000 0.972 167 D CA 0.771 55.025 54.000 0.423 0.000 0.835 167 D CB -0.232 40.864 40.800 0.493 0.000 0.966 167 D HN 0.180 nan 8.370 nan 0.000 0.476 168 Y N 1.979 122.458 120.300 0.299 0.000 2.163 168 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 168 Y C 2.315 178.170 175.900 -0.076 0.000 1.136 168 Y CA 1.734 59.837 58.100 0.004 0.000 1.147 168 Y CB -0.580 37.945 38.460 0.109 0.000 0.987 168 Y HN -0.143 nan 8.280 nan 0.000 0.509 169 T N 0.141 114.703 114.554 0.013 0.000 2.699 169 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 169 T C 1.489 176.073 174.700 -0.194 0.000 1.036 169 T CA 2.004 64.039 62.100 -0.110 0.000 1.147 169 T CB -0.889 68.034 68.868 0.092 0.000 0.862 169 T HN 0.569 nan 8.240 nan 0.000 0.446 170 Y N 1.237 121.468 120.300 -0.115 0.000 2.145 170 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 170 Y C 2.076 177.864 175.900 -0.187 0.000 1.145 170 Y CA 0.905 58.952 58.100 -0.090 0.000 1.148 170 Y CB -0.702 37.779 38.460 0.035 0.000 0.981 170 Y HN 0.215 nan 8.280 nan 0.000 0.507 171 F N 0.874 120.540 119.950 -0.472 0.000 2.091 171 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 171 F C 2.259 177.485 175.800 -0.956 0.000 1.103 171 F CA 1.654 59.206 58.000 -0.748 0.000 1.228 171 F CB -1.235 37.026 39.000 -1.231 0.000 0.984 171 F HN 0.084 nan 8.300 nan 0.000 0.477 172 A N 0.362 122.347 122.820 -1.391 0.000 1.902 172 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 172 A C 2.392 178.956 177.584 -1.700 0.000 1.181 172 A CA 1.914 52.906 52.037 -1.742 0.000 0.623 172 A CB -0.923 17.181 19.000 -1.495 0.000 0.818 172 A HN 0.511 nan 8.150 nan 0.000 0.443 173 K N -0.211 119.580 120.400 -1.014 0.000 2.032 173 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 173 K C 1.783 177.958 176.600 -0.708 0.000 1.048 173 K CA 1.748 57.629 56.287 -0.677 0.000 0.927 173 K CB -0.348 31.951 32.500 -0.335 0.000 0.712 173 K HN 0.204 nan 8.250 nan 0.000 0.441 174 V N 1.054 120.502 119.914 -0.776 0.000 2.380 174 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 174 V C 2.536 178.318 176.094 -0.520 0.000 1.063 174 V CA 1.883 63.838 62.300 -0.576 0.000 1.055 174 V CB -0.580 30.954 31.823 -0.481 0.000 0.657 174 V HN 0.545 nan 8.190 nan 0.000 0.455 175 C N -0.604 118.292 119.300 -0.674 0.000 2.453 175 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 175 C C 2.516 177.251 174.990 -0.424 0.000 1.262 175 C CA 0.549 59.293 59.018 -0.456 0.000 1.718 175 C CB -1.189 26.132 27.740 -0.698 0.000 2.031 175 C HN 0.532 nan 8.230 nan 0.000 0.480 176 F N 1.542 121.023 119.950 -0.782 0.000 2.134 176 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 176 F C 2.174 177.672 175.800 -0.503 0.000 1.097 176 F CA 1.330 58.797 58.000 -0.887 0.000 1.264 176 F CB -1.399 36.637 39.000 -1.607 0.000 1.001 176 F HN 0.233 nan 8.300 nan 0.000 0.479 177 D N 0.021 120.266 120.400 -0.258 0.000 2.104 177 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 177 D C 1.726 177.934 176.300 -0.153 0.000 0.994 177 D CA 1.440 55.388 54.000 -0.087 0.000 0.830 177 D CB -0.544 40.190 40.800 -0.109 0.000 0.959 177 D HN 0.290 nan 8.370 nan 0.000 0.452 178 N N -1.261 117.191 118.700 -0.414 0.000 2.392 178 N HA 0.049 4.789 4.740 -0.000 0.000 0.177 178 N C 0.400 175.554 175.510 -0.594 0.000 1.066 178 N CA 0.316 52.989 53.050 -0.627 0.000 0.895 178 N CB 0.273 38.141 38.487 -1.031 0.000 0.988 178 N HN 0.133 nan 8.380 nan 0.000 0.457 179 F N -2.088 117.973 119.950 0.186 0.000 2.856 179 F HA 0.449 4.976 4.527 -0.000 0.000 0.338 179 F C 2.034 178.040 175.800 0.345 0.000 1.100 179 F CA -0.684 57.462 58.000 0.244 0.000 1.150 179 F CB -0.409 38.757 39.000 0.276 0.000 1.101 179 F HN -0.112 nan 8.300 nan 0.000 0.548 180 G N 1.463 110.553 108.800 0.484 0.000 2.469 180 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 180 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 180 G C 1.479 176.592 174.900 0.355 0.000 1.136 180 G CA 1.586 46.982 45.100 0.494 0.000 0.759 180 G HN 0.456 nan 8.290 nan 0.000 0.562 181 D N 0.331 120.882 120.400 0.251 0.000 2.219 181 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 181 D C 1.868 178.259 176.300 0.151 0.000 0.970 181 D CA 0.852 54.956 54.000 0.173 0.000 0.851 181 D CB -0.143 40.736 40.800 0.131 0.000 0.943 181 D HN 0.254 nan 8.370 nan 0.000 0.488 182 K N 0.252 120.756 120.400 0.173 0.000 2.313 182 K HA 0.163 4.483 4.320 -0.000 0.000 0.197 182 K C 0.572 177.203 176.600 0.051 0.000 1.061 182 K CA -0.023 56.331 56.287 0.112 0.000 0.980 182 K CB 1.105 33.679 32.500 0.122 0.000 0.888 182 K HN 0.064 nan 8.250 nan 0.000 0.502 183 V N 3.164 123.110 119.914 0.054 0.000 2.461 183 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 183 V C 0.766 176.788 176.094 -0.120 0.000 1.047 183 V CA 0.022 62.205 62.300 -0.195 0.000 0.955 183 V CB 1.192 32.638 31.823 -0.628 0.000 0.988 183 V HN 0.168 nan 8.190 nan 0.000 0.471 184 K N 3.174 123.438 120.400 -0.227 0.000 2.414 184 K HA 0.338 4.658 4.320 -0.000 0.000 0.204 184 K C -0.201 176.236 176.600 -0.272 0.000 1.026 184 K CA -0.086 56.127 56.287 -0.124 0.000 1.108 184 K CB 0.357 32.809 32.500 -0.081 0.000 0.855 184 K HN 0.565 nan 8.250 nan 0.000 0.517 185 N N 0.430 118.778 118.700 -0.585 0.000 2.549 185 N HA 0.158 4.898 4.740 -0.000 0.000 0.290 185 N C -1.691 173.343 175.510 -0.794 0.000 1.122 185 N CA -0.370 52.261 53.050 -0.698 0.000 0.885 185 N CB 1.020 38.737 38.487 -1.283 0.000 1.455 185 N HN 0.005 nan 8.380 nan 0.000 0.521 186 W N 2.008 123.091 121.300 -0.361 0.000 2.689 186 W HA 0.637 5.297 4.660 -0.000 0.000 0.340 186 W C -0.150 176.219 176.519 -0.250 0.000 1.060 186 W CA -0.612 56.537 57.345 -0.327 0.000 1.218 186 W CB 1.601 30.846 29.460 -0.357 0.000 1.410 186 W HN 0.143 nan 8.180 nan 0.000 0.528 187 L N 2.834 124.069 121.223 0.020 0.000 2.406 187 L HA 0.230 4.570 4.340 -0.000 0.000 0.270 187 L C 1.305 178.172 176.870 -0.005 0.000 0.982 187 L CA -0.438 54.384 54.840 -0.030 0.000 0.843 187 L CB 1.914 43.888 42.059 -0.140 0.000 1.225 187 L HN 0.722 nan 8.230 nan 0.000 0.412 188 T N 0.088 114.697 114.554 0.091 0.000 2.674 188 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 188 T C 0.479 175.084 174.700 -0.158 0.000 1.039 188 T CA 1.183 63.347 62.100 0.107 0.000 1.150 188 T CB -0.057 69.106 68.868 0.492 0.000 0.864 188 T HN 0.126 nan 8.240 nan 0.000 0.427 189 F N 1.126 121.049 119.950 -0.046 0.000 2.593 189 F HA 0.627 5.154 4.527 -0.000 0.000 0.320 189 F C -0.197 175.443 175.800 -0.266 0.000 1.060 189 F CA -1.658 56.273 58.000 -0.115 0.000 0.940 189 F CB 1.849 40.707 39.000 -0.237 0.000 1.268 189 F HN 0.081 nan 8.300 nan 0.000 0.475 190 N N 0.525 119.145 118.700 -0.133 0.000 2.399 190 N HA 0.282 5.022 4.740 -0.000 0.000 0.280 190 N C -1.559 173.830 175.510 -0.201 0.000 1.008 190 N CA -0.350 52.477 53.050 -0.372 0.000 0.894 190 N CB 0.915 38.867 38.487 -0.892 0.000 1.273 190 N HN 0.631 nan 8.380 nan 0.000 0.486 191 E N 1.677 121.767 120.200 -0.184 0.000 2.273 191 E HA -0.185 4.165 4.350 -0.000 0.000 0.177 191 E C -1.876 174.633 176.600 -0.151 0.000 1.511 191 E CA -0.105 56.248 56.400 -0.080 0.000 0.675 191 E CB -0.584 29.170 29.700 0.089 0.000 1.094 191 E HN 0.638 nan 8.360 nan 0.000 0.348 192 P HA -0.243 nan 4.420 nan 0.000 0.215 192 P C 1.505 178.336 177.300 -0.782 0.000 1.153 192 P CA 0.936 63.500 63.100 -0.893 0.000 0.853 192 P CB 0.152 30.629 31.700 -2.039 0.000 0.788 193 Q N -0.355 119.088 119.800 -0.594 0.000 2.020 193 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 193 Q C 1.946 177.748 176.000 -0.331 0.000 0.982 193 Q CA 2.307 57.946 55.803 -0.274 0.000 0.838 193 Q CB -1.248 27.512 28.738 0.038 0.000 0.899 193 Q HN 0.160 nan 8.270 nan 0.000 0.423 194 T N 1.189 115.503 114.554 -0.400 0.000 2.684 194 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 194 T C 1.501 175.731 174.700 -0.783 0.000 1.036 194 T CA 1.450 63.092 62.100 -0.764 0.000 1.148 194 T CB -0.572 67.924 68.868 -0.620 0.000 0.863 194 T HN 0.345 nan 8.240 nan 0.000 0.436 195 F N 2.606 122.126 119.950 -0.718 0.000 2.069 195 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 195 F C 2.671 178.241 175.800 -0.384 0.000 1.113 195 F CA 2.052 59.632 58.000 -0.700 0.000 1.214 195 F CB -0.996 37.669 39.000 -0.558 0.000 0.978 195 F HN 0.255 nan 8.300 nan 0.000 0.474 196 T N -2.640 111.703 114.554 -0.352 0.000 2.737 196 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 196 T C 2.180 176.790 174.700 -0.151 0.000 1.038 196 T CA 1.485 63.455 62.100 -0.216 0.000 1.144 196 T CB -1.010 67.832 68.868 -0.044 0.000 0.866 196 T HN 0.254 nan 8.240 nan 0.000 0.434 197 S N 0.992 116.609 115.700 -0.137 0.000 2.382 197 S HA 0.069 4.539 4.470 -0.000 0.000 0.228 197 S C 1.545 176.141 174.600 -0.007 0.000 1.027 197 S CA 0.929 59.114 58.200 -0.026 0.000 0.991 197 S CB -0.469 62.745 63.200 0.024 0.000 0.823 197 S HN 0.440 nan 8.310 nan 0.000 0.469 198 F N 1.553 121.170 119.950 -0.556 0.000 2.416 198 F HA 0.191 4.718 4.527 -0.000 0.000 0.296 198 F C 2.539 177.949 175.800 -0.651 0.000 1.099 198 F CA -0.075 57.480 58.000 -0.743 0.000 1.427 198 F CB -0.999 37.136 39.000 -1.441 0.000 1.079 198 F HN 0.092 nan 8.300 nan 0.000 0.536 199 S N -1.536 113.825 115.700 -0.566 0.000 2.425 199 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 199 S C 0.988 174.958 174.600 -1.049 0.000 1.024 199 S CA 0.784 58.422 58.200 -0.937 0.000 0.951 199 S CB -0.193 62.085 63.200 -1.537 0.000 0.796 199 S HN 0.384 nan 8.310 nan 0.000 0.498 200 Y N 0.085 120.218 120.300 -0.278 0.000 2.563 200 Y HA 0.445 4.995 4.550 -0.000 0.000 0.250 200 Y C 1.850 177.654 175.900 -0.159 0.000 1.126 200 Y CA -0.456 57.527 58.100 -0.194 0.000 1.231 200 Y CB -0.202 38.161 38.460 -0.162 0.000 1.288 200 Y HN 0.222 nan 8.280 nan 0.000 0.537 201 G N 0.133 108.885 108.800 -0.079 0.000 2.724 201 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 201 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 201 G C 1.589 176.405 174.900 -0.141 0.000 1.251 201 G CA 0.971 46.018 45.100 -0.088 0.000 0.867 201 G HN 0.285 nan 8.290 nan 0.000 0.590 202 T N -2.109 112.317 114.554 -0.214 0.000 3.081 202 T HA 0.342 4.692 4.350 -0.000 0.000 0.255 202 T C 1.923 176.452 174.700 -0.286 0.000 1.113 202 T CA 1.112 63.042 62.100 -0.283 0.000 1.082 202 T CB 0.084 68.685 68.868 -0.444 0.000 0.939 202 T HN 1.525 nan 8.240 nan 0.000 0.506 203 G N 0.554 109.185 108.800 -0.282 0.000 2.168 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 203 G C 0.811 175.544 174.900 -0.278 0.000 0.997 203 G CA 0.338 45.280 45.100 -0.263 0.000 0.708 203 G HN 0.543 nan 8.290 nan 0.000 0.520 204 V N -0.626 119.066 119.914 -0.369 0.000 2.871 204 V HA 0.294 4.414 4.120 -0.000 0.000 0.256 204 V C 1.286 177.398 176.094 0.030 0.000 1.082 204 V CA 1.132 63.227 62.300 -0.342 0.000 1.105 204 V CB -0.372 30.972 31.823 -0.799 0.000 0.713 204 V HN 0.327 nan 8.190 nan 0.000 0.473 205 F N -1.253 118.466 119.950 -0.385 0.000 2.461 205 F HA 0.701 5.228 4.527 -0.000 0.000 0.332 205 F C 1.333 176.381 175.800 -1.253 0.000 1.073 205 F CA -1.274 56.447 58.000 -0.464 0.000 1.017 205 F CB 0.638 39.464 39.000 -0.291 0.000 1.301 205 F HN 0.063 nan 8.300 nan 0.000 0.492 206 A N 1.744 123.538 122.820 -1.710 0.000 2.262 206 A HA -0.333 3.987 4.320 -0.000 0.000 0.280 206 A C -0.870 175.803 177.584 -1.517 0.000 3.215 206 A CA 2.969 53.748 52.037 -2.098 0.000 1.023 206 A CB -2.730 15.478 19.000 -1.321 0.000 0.585 206 A HN 0.616 nan 8.150 nan 0.000 0.462 207 P HA 0.071 nan 4.420 nan 0.000 0.214 207 P C 1.122 178.145 177.300 -0.461 0.000 1.163 207 P CA 2.483 65.257 63.100 -0.543 0.000 0.889 207 P CB -0.312 31.146 31.700 -0.402 0.000 0.790 208 G N -1.490 106.980 108.800 -0.551 0.000 2.140 208 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.211 208 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.211 208 G C -0.147 174.730 174.900 -0.038 0.000 1.013 208 G CA -0.542 44.419 45.100 -0.232 0.000 0.705 208 G HN 0.282 nan 8.290 nan 0.000 0.508 209 R N -0.405 120.027 120.500 -0.114 0.000 2.428 209 R HA 0.762 5.102 4.340 -0.000 0.000 0.294 209 R C 0.620 176.903 176.300 -0.027 0.000 1.000 209 R CA 0.190 56.296 56.100 0.010 0.000 0.960 209 R CB 1.310 31.669 30.300 0.098 0.000 1.076 209 R HN 0.840 nan 8.270 nan 0.000 0.475 210 c N -1.338 117.257 118.600 -0.008 0.000 3.321 210 c HA 0.532 5.102 4.570 -0.000 0.000 0.329 210 c C -0.020 174.056 174.090 -0.024 0.000 1.394 210 c CA -1.132 55.174 56.329 -0.039 0.000 1.291 210 c CB 1.412 43.871 42.510 -0.084 0.000 1.606 210 c HN 0.728 nan 8.230 nan 0.000 0.463 211 S N 2.210 117.887 115.700 -0.039 0.000 2.579 211 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 211 S C -2.472 172.105 174.600 -0.038 0.000 1.345 211 S CA 0.057 58.236 58.200 -0.035 0.000 1.031 211 S CB 0.076 63.248 63.200 -0.047 0.000 0.892 211 S HN 0.724 nan 8.310 nan 0.000 0.529 212 P HA 0.241 nan 4.420 nan 0.000 0.268 212 P C 0.903 178.177 177.300 -0.044 0.000 1.204 212 P CA 0.811 63.892 63.100 -0.032 0.000 0.768 212 P CB 0.420 32.105 31.700 -0.024 0.000 0.842 213 G N 1.539 110.311 108.800 -0.048 0.000 2.259 213 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 213 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 213 G C -0.074 174.788 174.900 -0.065 0.000 1.001 213 G CA -0.405 44.662 45.100 -0.055 0.000 0.627 213 G HN 0.425 nan 8.290 nan 0.000 0.501 214 L N 0.487 121.668 121.223 -0.069 0.000 2.376 214 L HA 0.710 5.050 4.340 -0.000 0.000 0.267 214 L C -0.252 176.567 176.870 -0.085 0.000 1.035 214 L CA -0.836 53.954 54.840 -0.083 0.000 0.800 214 L CB 1.271 43.275 42.059 -0.093 0.000 1.290 214 L HN 0.150 nan 8.230 nan 0.000 0.462 215 D N 0.560 120.900 120.400 -0.099 0.000 2.414 215 D HA 0.517 5.157 4.640 -0.000 0.000 0.232 215 D C -0.991 175.238 176.300 -0.119 0.000 1.070 215 D CA -0.259 53.680 54.000 -0.101 0.000 0.839 215 D CB 0.973 41.715 40.800 -0.095 0.000 1.079 215 D HN 0.692 nan 8.370 nan 0.000 0.521 216 c N 1.657 120.187 118.600 -0.116 0.000 3.295 216 c HA 0.829 5.399 4.570 -0.000 0.000 0.341 216 c C 1.811 175.809 174.090 -0.153 0.000 1.418 216 c CA -0.133 56.125 56.329 -0.119 0.000 1.240 216 c CB 0.792 43.235 42.510 -0.112 0.000 1.562 216 c HN 0.558 nan 8.230 nan 0.000 0.457 217 A N -0.024 122.694 122.820 -0.169 0.000 1.892 217 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 217 A C 0.555 177.765 177.584 -0.624 0.000 1.188 217 A CA 1.854 53.619 52.037 -0.452 0.000 0.631 217 A CB -0.770 17.988 19.000 -0.403 0.000 0.822 217 A HN 1.086 nan 8.150 nan 0.000 0.447 218 Y N -0.821 119.404 120.300 -0.124 0.000 2.787 218 Y HA 0.333 4.883 4.550 -0.000 0.000 0.352 218 Y C -2.323 173.542 175.900 -0.059 0.000 1.027 218 Y CA -2.517 55.540 58.100 -0.071 0.000 1.219 218 Y CB 1.122 39.559 38.460 -0.039 0.000 1.110 218 Y HN 0.197 nan 8.280 nan 0.000 0.614 219 P HA 0.045 nan 4.420 nan 0.000 0.237 219 P C 0.446 177.755 177.300 0.016 0.000 1.723 219 P CA 0.175 63.272 63.100 -0.004 0.000 0.882 219 P CB -0.316 31.358 31.700 -0.045 0.000 1.810 220 T N -4.410 110.177 114.554 0.055 0.000 3.200 220 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 220 T C 0.880 175.603 174.700 0.038 0.000 1.009 220 T CA -0.277 61.852 62.100 0.047 0.000 0.907 220 T CB 0.390 69.302 68.868 0.074 0.000 1.120 220 T HN 0.080 nan 8.240 nan 0.000 0.534 221 G N 1.142 109.964 108.800 0.036 0.000 2.849 221 G HA2 0.550 4.510 3.960 -0.000 0.000 0.174 221 G HA3 0.550 4.510 3.960 -0.000 0.000 0.174 221 G C -0.897 174.008 174.900 0.008 0.000 1.370 221 G CA -0.718 44.399 45.100 0.028 0.000 1.040 221 G HN 0.352 nan 8.290 nan 0.000 0.582 222 N N -0.976 117.728 118.700 0.006 0.000 2.629 222 N HA 0.148 4.888 4.740 -0.000 0.000 0.277 222 N C 0.464 175.969 175.510 -0.009 0.000 1.188 222 N CA -0.382 52.664 53.050 -0.006 0.000 0.835 222 N CB 1.610 40.094 38.487 -0.006 0.000 1.420 222 N HN 0.115 nan 8.380 nan 0.000 0.542 223 S N 2.293 117.978 115.700 -0.026 0.000 2.500 223 S HA 0.042 4.512 4.470 -0.000 0.000 0.239 223 S C 1.535 176.100 174.600 -0.060 0.000 0.989 223 S CA 0.517 58.690 58.200 -0.045 0.000 0.951 223 S CB 0.113 63.272 63.200 -0.068 0.000 0.759 223 S HN 0.612 nan 8.310 nan 0.000 0.523 224 L N 0.119 121.326 121.223 -0.026 0.000 2.640 224 L HA 0.229 4.569 4.340 -0.000 0.000 0.230 224 L C 1.074 178.015 176.870 0.118 0.000 1.123 224 L CA 0.077 54.930 54.840 0.020 0.000 0.900 224 L CB 0.380 42.447 42.059 0.012 0.000 1.146 224 L HN 0.183 nan 8.230 nan 0.000 0.484 225 V N -1.887 118.069 119.914 0.070 0.000 3.177 225 V HA 0.017 4.137 4.120 -0.000 0.000 0.219 225 V C 1.922 178.065 176.094 0.081 0.000 1.344 225 V CA 0.156 62.528 62.300 0.121 0.000 1.324 225 V CB 0.392 32.245 31.823 0.050 0.000 1.165 225 V HN 0.158 nan 8.190 nan 0.000 0.510 226 E N 0.955 121.158 120.200 0.005 0.000 2.097 226 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 226 E C -0.671 175.897 176.600 -0.055 0.000 1.000 226 E CA 1.980 58.341 56.400 -0.066 0.000 0.804 226 E CB -1.001 28.633 29.700 -0.109 0.000 0.740 226 E HN 0.514 nan 8.360 nan 0.000 0.454 227 P HA -0.164 nan 4.420 nan 0.000 0.216 227 P C 0.743 178.151 177.300 0.181 0.000 1.150 227 P CA 1.225 64.357 63.100 0.053 0.000 0.837 227 P CB -0.062 31.604 31.700 -0.058 0.000 0.786 228 Y N -0.919 119.531 120.300 0.250 0.000 2.263 228 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 228 Y C 2.489 178.515 175.900 0.210 0.000 1.130 228 Y CA 1.291 59.539 58.100 0.247 0.000 1.179 228 Y CB -1.764 36.664 38.460 -0.054 0.000 0.998 228 Y HN -0.082 nan 8.280 nan 0.000 0.532 229 T N 0.041 114.753 114.554 0.264 0.000 2.684 229 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 229 T C 2.254 177.118 174.700 0.275 0.000 1.036 229 T CA 1.538 63.778 62.100 0.233 0.000 1.148 229 T CB -0.657 68.285 68.868 0.124 0.000 0.863 229 T HN 0.423 nan 8.240 nan 0.000 0.436 230 A N 1.337 124.260 122.820 0.171 0.000 1.898 230 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 230 A C 2.648 180.408 177.584 0.294 0.000 1.181 230 A CA 1.785 53.953 52.037 0.218 0.000 0.620 230 A CB -1.336 17.708 19.000 0.073 0.000 0.819 230 A HN 0.512 nan 8.150 nan 0.000 0.442 231 G N -1.769 107.231 108.800 0.333 0.000 2.422 231 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 231 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 231 G C 1.617 176.791 174.900 0.457 0.000 1.146 231 G CA 1.136 46.491 45.100 0.425 0.000 0.769 231 G HN 0.692 nan 8.290 nan 0.000 0.547 232 H N 0.857 120.135 119.070 0.347 0.000 2.389 232 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 232 H C 2.368 177.834 175.328 0.231 0.000 1.081 232 H CA 1.334 57.543 56.048 0.268 0.000 1.345 232 H CB 0.083 29.870 29.762 0.043 0.000 1.393 232 H HN 0.195 nan 8.280 nan 0.000 0.520 233 N N 0.797 119.720 118.700 0.372 0.000 2.142 233 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 233 N C 2.304 177.993 175.510 0.298 0.000 1.023 233 N CA 0.792 54.072 53.050 0.384 0.000 0.852 233 N CB -0.237 38.547 38.487 0.494 0.000 0.998 233 N HN 0.414 nan 8.380 nan 0.000 0.424 234 I N 1.114 121.776 120.570 0.154 0.000 2.163 234 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 234 I C 2.139 178.043 176.117 -0.356 0.000 1.085 234 I CA 0.957 62.025 61.300 -0.387 0.000 1.347 234 I CB -0.280 37.209 38.000 -0.850 0.000 1.044 234 I HN 0.082 nan 8.210 nan 0.000 0.408 235 L N 0.151 121.340 121.223 -0.057 0.000 2.017 235 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 235 L C 2.579 179.514 176.870 0.109 0.000 1.073 235 L CA 1.408 56.280 54.840 0.053 0.000 0.745 235 L CB -0.495 41.672 42.059 0.181 0.000 0.894 235 L HN 0.275 nan 8.230 nan 0.000 0.432 236 L N -0.602 120.697 121.223 0.128 0.000 2.042 236 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 236 L C 2.890 179.879 176.870 0.198 0.000 1.076 236 L CA 1.235 56.175 54.840 0.166 0.000 0.749 236 L CB -0.804 41.370 42.059 0.191 0.000 0.893 236 L HN 0.271 nan 8.230 nan 0.000 0.432 237 A N -0.317 122.637 122.820 0.224 0.000 1.883 237 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 237 A C 2.110 179.948 177.584 0.423 0.000 1.186 237 A CA 2.091 54.332 52.037 0.339 0.000 0.624 237 A CB -0.904 18.295 19.000 0.333 0.000 0.822 237 A HN 0.574 nan 8.150 nan 0.000 0.444 238 H N 0.160 119.368 119.070 0.229 0.000 2.289 238 H HA -0.056 4.500 4.556 -0.000 0.000 0.296 238 H C 2.161 177.634 175.328 0.241 0.000 1.091 238 H CA 2.471 58.704 56.048 0.308 0.000 1.274 238 H CB -0.484 29.340 29.762 0.104 0.000 1.364 238 H HN 0.370 nan 8.280 nan 0.000 0.490 239 A N 0.272 123.133 122.820 0.068 0.000 1.892 239 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 239 A C 2.382 179.976 177.584 0.016 0.000 1.188 239 A CA 2.128 54.152 52.037 -0.021 0.000 0.631 239 A CB -0.740 18.292 19.000 0.053 0.000 0.822 239 A HN 0.593 nan 8.150 nan 0.000 0.447 240 E N -0.306 119.959 120.200 0.108 0.000 2.106 240 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 240 E C 2.092 178.770 176.600 0.129 0.000 0.984 240 E CA 1.308 57.784 56.400 0.127 0.000 0.806 240 E CB -0.387 29.416 29.700 0.172 0.000 0.750 240 E HN 0.522 nan 8.360 nan 0.000 0.458 241 A N -0.250 122.668 122.820 0.162 0.000 1.898 241 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 241 A C 2.425 180.094 177.584 0.143 0.000 1.181 241 A CA 1.446 53.571 52.037 0.146 0.000 0.620 241 A CB -0.614 18.496 19.000 0.183 0.000 0.819 241 A HN 0.178 nan 8.150 nan 0.000 0.442 242 V N 0.633 120.554 119.914 0.013 0.000 2.427 242 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 242 V C 2.373 178.499 176.094 0.053 0.000 1.051 242 V CA 2.179 64.479 62.300 0.000 0.000 1.048 242 V CB -0.688 31.044 31.823 -0.151 0.000 0.666 242 V HN 0.668 nan 8.190 nan 0.000 0.456 243 D N 0.086 120.506 120.400 0.033 0.000 2.092 243 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 243 D C 2.187 178.519 176.300 0.054 0.000 0.994 243 D CA 1.688 55.707 54.000 0.031 0.000 0.828 243 D CB 0.097 40.919 40.800 0.036 0.000 0.963 243 D HN 0.334 nan 8.370 nan 0.000 0.450 244 L N 0.424 121.721 121.223 0.123 0.000 2.012 244 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 244 L C 2.395 179.391 176.870 0.210 0.000 1.073 244 L CA 1.682 56.644 54.840 0.205 0.000 0.748 244 L CB -1.228 40.991 42.059 0.267 0.000 0.891 244 L HN 0.115 nan 8.230 nan 0.000 0.431 245 Y N 0.753 121.041 120.300 -0.020 0.000 2.097 245 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 245 Y C 2.461 178.268 175.900 -0.154 0.000 1.152 245 Y CA 2.253 60.181 58.100 -0.286 0.000 1.136 245 Y CB -0.566 37.523 38.460 -0.619 0.000 0.975 245 Y HN 0.362 nan 8.280 nan 0.000 0.498 246 N N 0.280 118.892 118.700 -0.146 0.000 2.364 246 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 246 N C 1.482 176.828 175.510 -0.274 0.000 1.022 246 N CA 1.436 54.355 53.050 -0.219 0.000 0.883 246 N CB -0.196 38.238 38.487 -0.088 0.000 0.965 246 N HN 0.491 nan 8.380 nan 0.000 0.438 247 K N -1.071 119.164 120.400 -0.275 0.000 2.284 247 K HA 0.113 4.433 4.320 -0.000 0.000 0.198 247 K C 0.555 176.699 176.600 -0.760 0.000 1.048 247 K CA 0.615 56.626 56.287 -0.460 0.000 0.987 247 K CB 0.368 32.605 32.500 -0.439 0.000 0.800 247 K HN 0.299 nan 8.250 nan 0.000 0.486 248 H N -2.133 116.713 119.070 -0.372 0.000 3.398 248 H HA 0.156 4.712 4.556 -0.000 0.000 0.260 248 H C 0.199 174.913 175.328 -1.023 0.000 1.189 248 H CA 0.235 55.891 56.048 -0.654 0.000 1.145 248 H CB 0.818 30.130 29.762 -0.751 0.000 1.599 248 H HN 0.138 nan 8.280 nan 0.000 0.615 249 Y N 0.236 120.278 120.300 -0.429 0.000 2.550 249 Y HA 0.141 4.691 4.550 -0.000 0.000 0.275 249 Y C 1.098 176.539 175.900 -0.765 0.000 1.148 249 Y CA -0.457 57.297 58.100 -0.576 0.000 1.200 249 Y CB 0.646 38.672 38.460 -0.723 0.000 1.299 249 Y HN -0.197 nan 8.280 nan 0.000 0.509 250 K N 2.211 122.060 120.400 -0.919 0.000 2.518 250 K HA 0.130 4.450 4.320 -0.000 0.000 0.276 250 K C -0.397 176.043 176.600 -0.266 0.000 0.974 250 K CA 0.545 56.441 56.287 -0.652 0.000 0.986 250 K CB 0.398 32.618 32.500 -0.467 0.000 0.901 250 K HN 0.148 nan 8.250 nan 0.000 0.497 251 R N 2.466 122.897 120.500 -0.115 0.000 2.740 251 R HA 0.134 4.474 4.340 -0.000 0.000 0.273 251 R C -0.010 176.284 176.300 -0.010 0.000 0.998 251 R CA -0.812 55.260 56.100 -0.048 0.000 0.900 251 R CB 1.283 31.581 30.300 -0.004 0.000 1.223 251 R HN 0.769 nan 8.270 nan 0.000 0.466 252 D N 0.690 121.085 120.400 -0.009 0.000 2.170 252 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 252 D C 1.024 177.341 176.300 0.029 0.000 1.004 252 D CA 1.912 55.916 54.000 0.007 0.000 0.860 252 D CB 0.151 40.954 40.800 0.006 0.000 0.931 252 D HN 0.565 nan 8.370 nan 0.000 0.448 253 D N -0.484 119.937 120.400 0.035 0.000 2.339 253 D HA -0.039 4.601 4.640 -0.000 0.000 0.217 253 D C 0.357 176.690 176.300 0.054 0.000 1.050 253 D CA 0.159 54.185 54.000 0.044 0.000 0.856 253 D CB -0.453 40.370 40.800 0.038 0.000 0.922 253 D HN 0.221 nan 8.370 nan 0.000 0.518 254 T N -1.793 112.809 114.554 0.080 0.000 2.902 254 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 254 T C -0.069 174.730 174.700 0.164 0.000 1.009 254 T CA -0.897 61.281 62.100 0.130 0.000 1.051 254 T CB 2.430 71.444 68.868 0.243 0.000 0.999 254 T HN -0.049 nan 8.240 nan 0.000 0.474 255 R N 1.206 121.786 120.500 0.134 0.000 2.808 255 R HA 0.785 5.125 4.340 -0.000 0.000 0.272 255 R C -1.251 175.102 176.300 0.088 0.000 0.995 255 R CA -0.960 55.218 56.100 0.130 0.000 0.917 255 R CB 2.412 32.767 30.300 0.092 0.000 1.217 255 R HN 0.765 nan 8.270 nan 0.000 0.471 256 I N 0.431 121.059 120.570 0.097 0.000 2.722 256 I HA 0.710 4.880 4.170 -0.000 0.000 0.295 256 I C -0.794 175.416 176.117 0.155 0.000 1.161 256 I CA -0.195 61.126 61.300 0.035 0.000 1.032 256 I CB 2.208 40.090 38.000 -0.197 0.000 1.244 256 I HN 0.806 nan 8.210 nan 0.000 0.421 257 G N 6.151 115.047 108.800 0.160 0.000 2.588 257 G HA2 0.613 4.573 3.960 -0.000 0.000 0.281 257 G HA3 0.613 4.573 3.960 -0.000 0.000 0.281 257 G C -1.825 173.140 174.900 0.109 0.000 1.223 257 G CA -0.449 44.782 45.100 0.218 0.000 0.871 257 G HN 0.853 nan 8.290 nan 0.000 0.492 258 L N -3.307 117.853 121.223 -0.104 0.000 2.502 258 L HA 0.996 5.336 4.340 -0.000 0.000 0.253 258 L C -0.655 175.892 176.870 -0.538 0.000 1.070 258 L CA -1.364 53.298 54.840 -0.298 0.000 0.871 258 L CB 1.863 43.666 42.059 -0.426 0.000 1.487 258 L HN 1.162 nan 8.230 nan 0.000 0.408 259 A N 0.885 123.373 122.820 -0.553 0.000 2.318 259 A HA 0.835 5.155 4.320 -0.000 0.000 0.317 259 A C -1.346 175.909 177.584 -0.549 0.000 1.159 259 A CA -0.307 51.433 52.037 -0.495 0.000 0.799 259 A CB 0.602 19.434 19.000 -0.279 0.000 1.194 259 A HN 0.502 nan 8.150 nan 0.000 0.479 260 F N 1.085 121.001 119.950 -0.056 0.000 2.421 260 F HA 0.418 4.945 4.527 -0.000 0.000 0.337 260 F C 0.455 176.265 175.800 0.017 0.000 1.105 260 F CA -0.819 57.158 58.000 -0.039 0.000 1.049 260 F CB 1.528 40.530 39.000 0.003 0.000 1.139 260 F HN 0.711 nan 8.300 nan 0.000 0.479 261 D N 0.670 121.185 120.400 0.192 0.000 2.255 261 D HA 0.508 5.148 4.640 -0.000 0.000 0.249 261 D C -0.957 175.474 176.300 0.217 0.000 1.078 261 D CA -0.673 53.422 54.000 0.159 0.000 0.896 261 D CB 2.145 42.971 40.800 0.042 0.000 1.194 261 D HN 0.484 nan 8.370 nan 0.000 0.429 262 V N 2.537 122.609 119.914 0.263 0.000 2.823 262 V HA 0.320 4.440 4.120 -0.000 0.000 0.296 262 V C -1.700 174.586 176.094 0.321 0.000 1.250 262 V CA -0.682 61.791 62.300 0.288 0.000 0.939 262 V CB 1.607 33.648 31.823 0.363 0.000 1.062 262 V HN 0.731 nan 8.190 nan 0.000 0.433 263 M N 5.102 124.822 119.600 0.200 0.000 2.363 263 M HA 0.615 5.095 4.480 -0.000 0.000 0.343 263 M C 0.794 177.138 176.300 0.074 0.000 1.165 263 M CA -0.176 55.222 55.300 0.165 0.000 1.046 263 M CB 1.760 34.412 32.600 0.087 0.000 1.648 263 M HN 0.816 nan 8.290 nan 0.000 0.452 264 G N 2.154 111.114 108.800 0.267 0.000 2.483 264 G HA2 0.403 4.363 3.960 -0.000 0.000 0.248 264 G HA3 0.403 4.363 3.960 -0.000 0.000 0.248 264 G C -0.423 174.270 174.900 -0.344 0.000 1.248 264 G CA -0.638 44.492 45.100 0.050 0.000 0.838 264 G HN 0.560 nan 8.290 nan 0.000 0.566 265 R N 0.940 120.968 120.500 -0.786 0.000 2.437 265 R HA 0.474 4.814 4.340 -0.000 0.000 0.310 265 R C -1.084 175.153 176.300 -0.106 0.000 0.955 265 R CA -0.703 55.056 56.100 -0.568 0.000 0.851 265 R CB 1.740 31.426 30.300 -1.024 0.000 1.161 265 R HN 0.279 nan 8.270 nan 0.000 0.446 266 V N 4.789 124.651 119.914 -0.086 0.000 2.604 266 V HA 0.368 4.488 4.120 -0.000 0.000 0.305 266 V C -2.219 173.974 176.094 0.164 0.000 1.043 266 V CA -2.454 59.870 62.300 0.041 0.000 0.888 266 V CB 2.462 34.194 31.823 -0.152 0.000 0.995 266 V HN 0.526 nan 8.190 nan 0.000 0.429 267 P HA -0.018 nan 4.420 nan 0.000 0.262 267 P C 0.016 177.510 177.300 0.324 0.000 1.182 267 P CA 0.338 63.577 63.100 0.231 0.000 0.761 267 P CB 0.312 32.119 31.700 0.179 0.000 0.795 268 Y N 4.777 125.177 120.300 0.167 0.000 2.097 268 Y HA -0.088 4.462 4.550 -0.000 0.000 0.282 268 Y C 1.371 177.256 175.900 -0.026 0.000 1.152 268 Y CA 2.431 60.578 58.100 0.078 0.000 1.136 268 Y CB -0.586 37.873 38.460 -0.001 0.000 0.975 268 Y HN 0.432 nan 8.280 nan 0.000 0.498 269 G N -2.349 106.415 108.800 -0.060 0.000 3.262 269 G HA2 0.306 4.266 3.960 -0.000 0.000 0.229 269 G HA3 0.306 4.266 3.960 -0.000 0.000 0.229 269 G C 0.442 175.330 174.900 -0.020 0.000 1.280 269 G CA 0.091 45.102 45.100 -0.149 0.000 0.951 269 G HN 0.184 nan 8.290 nan 0.000 0.589 270 T N -2.252 112.292 114.554 -0.017 0.000 3.054 270 T HA 0.141 4.491 4.350 -0.000 0.000 0.259 270 T C 1.569 176.302 174.700 0.056 0.000 1.092 270 T CA 0.976 63.093 62.100 0.028 0.000 1.121 270 T CB -0.152 68.729 68.868 0.022 0.000 0.912 270 T HN 0.558 nan 8.240 nan 0.000 0.489 271 S N 1.462 117.179 115.700 0.028 0.000 2.563 271 S HA 0.124 4.594 4.470 -0.000 0.000 0.284 271 S C 0.969 175.564 174.600 -0.008 0.000 1.331 271 S CA -0.584 57.617 58.200 0.001 0.000 1.047 271 S CB -0.135 63.001 63.200 -0.107 0.000 0.859 271 S HN 0.469 nan 8.310 nan 0.000 0.514 272 F N 3.753 123.728 119.950 0.042 0.000 2.451 272 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 272 F C 1.347 177.178 175.800 0.051 0.000 1.101 272 F CA 0.616 58.643 58.000 0.045 0.000 1.436 272 F CB -0.608 38.412 39.000 0.033 0.000 1.074 272 F HN 0.475 nan 8.300 nan 0.000 0.553 273 L N 0.504 121.221 121.223 -0.843 0.000 2.131 273 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 273 L C 1.914 178.677 176.870 -0.179 0.000 1.092 273 L CA 1.183 55.680 54.840 -0.572 0.000 0.759 273 L CB -0.700 41.020 42.059 -0.564 0.000 0.903 273 L HN 0.124 nan 8.230 nan 0.000 0.435 274 D N -0.232 120.115 120.400 -0.089 0.000 2.194 274 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 274 D C 2.073 178.422 176.300 0.081 0.000 0.964 274 D CA 0.737 54.755 54.000 0.030 0.000 0.846 274 D CB 0.095 40.949 40.800 0.090 0.000 0.962 274 D HN 0.235 nan 8.370 nan 0.000 0.490 275 K N 0.903 121.359 120.400 0.094 0.000 2.057 275 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 275 K C 1.937 178.623 176.600 0.143 0.000 1.049 275 K CA 1.101 57.474 56.287 0.143 0.000 0.931 275 K CB 0.126 32.724 32.500 0.164 0.000 0.714 275 K HN 0.104 nan 8.250 nan 0.000 0.440 276 Q N -0.238 119.631 119.800 0.114 0.000 2.084 276 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 276 Q C 2.129 178.189 176.000 0.099 0.000 0.978 276 Q CA 1.491 57.359 55.803 0.109 0.000 0.844 276 Q CB -0.152 28.638 28.738 0.087 0.000 0.898 276 Q HN 0.413 nan 8.270 nan 0.000 0.426 277 A N 1.327 124.189 122.820 0.070 0.000 1.933 277 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 277 A C 1.968 179.609 177.584 0.094 0.000 1.175 277 A CA 1.602 53.678 52.037 0.066 0.000 0.628 277 A CB -0.552 18.470 19.000 0.036 0.000 0.814 277 A HN 0.463 nan 8.150 nan 0.000 0.444 278 E N 0.062 120.338 120.200 0.127 0.000 2.058 278 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 278 E C 1.845 178.606 176.600 0.268 0.000 0.997 278 E CA 1.584 58.078 56.400 0.156 0.000 0.801 278 E CB -0.191 29.647 29.700 0.230 0.000 0.746 278 E HN 0.751 nan 8.360 nan 0.000 0.450 279 E N 0.048 120.425 120.200 0.296 0.000 2.110 279 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 279 E C 2.311 179.072 176.600 0.270 0.000 0.988 279 E CA 0.873 57.473 56.400 0.333 0.000 0.804 279 E CB -0.020 29.812 29.700 0.220 0.000 0.745 279 E HN 0.205 nan 8.360 nan 0.000 0.458 280 R N 0.251 120.861 120.500 0.184 0.000 2.148 280 R HA -0.033 4.307 4.340 -0.000 0.000 0.227 280 R C 2.386 178.768 176.300 0.137 0.000 1.103 280 R CA 0.986 57.174 56.100 0.147 0.000 0.983 280 R CB -0.041 30.327 30.300 0.113 0.000 0.874 280 R HN 0.032 nan 8.270 nan 0.000 0.451 281 S N -0.025 115.745 115.700 0.117 0.000 2.345 281 S HA -0.114 4.356 4.470 -0.000 0.000 0.219 281 S C 1.457 176.115 174.600 0.097 0.000 1.031 281 S CA 0.892 59.120 58.200 0.047 0.000 0.984 281 S CB -0.248 62.915 63.200 -0.061 0.000 0.874 281 S HN 0.411 nan 8.310 nan 0.000 0.451 282 W N 2.228 123.598 121.300 0.117 0.000 2.338 282 W HA -0.138 4.522 4.660 -0.000 0.000 0.304 282 W C 2.138 178.732 176.519 0.125 0.000 1.212 282 W CA 0.858 58.280 57.345 0.128 0.000 1.264 282 W CB -0.514 29.028 29.460 0.138 0.000 1.142 282 W HN 0.235 nan 8.180 nan 0.000 0.512 283 D N 0.034 120.651 120.400 0.360 0.000 2.092 283 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 283 D C 2.016 178.433 176.300 0.196 0.000 0.994 283 D CA 1.498 55.649 54.000 0.251 0.000 0.828 283 D CB -0.658 40.263 40.800 0.201 0.000 0.963 283 D HN 0.123 nan 8.370 nan 0.000 0.450 284 I N 0.066 120.726 120.570 0.150 0.000 2.676 284 I HA -0.155 4.015 4.170 -0.000 0.000 0.259 284 I C 1.847 178.117 176.117 0.255 0.000 1.194 284 I CA 0.695 62.059 61.300 0.107 0.000 1.473 284 I CB 0.086 38.101 38.000 0.025 0.000 1.096 284 I HN 0.018 nan 8.210 nan 0.000 0.443 285 N N 0.116 118.960 118.700 0.241 0.000 2.319 285 N HA -0.087 4.653 4.740 -0.000 0.000 0.189 285 N C 1.981 177.666 175.510 0.292 0.000 1.042 285 N CA 0.440 53.648 53.050 0.262 0.000 0.879 285 N CB 0.151 38.733 38.487 0.159 0.000 1.052 285 N HN 0.247 nan 8.380 nan 0.000 0.446 286 L N 0.397 121.771 121.223 0.251 0.000 2.084 286 L HA 0.147 4.487 4.340 -0.000 0.000 0.202 286 L C 2.466 179.338 176.870 0.004 0.000 1.074 286 L CA 1.196 56.109 54.840 0.122 0.000 0.757 286 L CB -0.821 41.342 42.059 0.174 0.000 0.918 286 L HN 0.329 nan 8.230 nan 0.000 0.444 287 G N -0.243 108.618 108.800 0.102 0.000 2.505 287 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.220 287 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.220 287 G C 1.263 176.254 174.900 0.152 0.000 1.145 287 G CA 0.766 45.918 45.100 0.087 0.000 0.761 287 G HN 0.554 nan 8.290 nan 0.000 0.571 288 W N 1.116 122.397 121.300 -0.032 0.000 2.277 288 W HA -0.179 4.481 4.660 0.000 0.000 0.327 288 W C 1.937 178.269 176.519 -0.311 0.000 1.284 288 W CA 1.766 59.007 57.345 -0.174 0.000 1.277 288 W CB -0.865 28.444 29.460 -0.252 0.000 1.141 288 W HN 0.259 nan 8.180 nan 0.000 0.482 289 F N -1.767 118.300 119.950 0.195 0.000 2.653 289 F HA 0.051 4.578 4.527 -0.000 0.000 0.288 289 F C 1.967 177.713 175.800 -0.091 0.000 1.121 289 F CA 0.468 58.513 58.000 0.075 0.000 1.384 289 F CB -1.300 37.745 39.000 0.075 0.000 1.115 289 F HN -0.219 nan 8.300 nan 0.000 0.599 290 L N 0.827 121.824 121.223 -0.375 0.000 1.988 290 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 290 L C 2.259 178.952 176.870 -0.296 0.000 1.071 290 L CA 2.019 56.452 54.840 -0.679 0.000 0.744 290 L CB -0.901 40.530 42.059 -1.047 0.000 0.893 290 L HN 0.172 nan 8.230 nan 0.000 0.433 291 E N -0.684 119.412 120.200 -0.174 0.000 2.097 291 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 291 E C -0.561 176.060 176.600 0.034 0.000 1.000 291 E CA 1.838 58.256 56.400 0.030 0.000 0.804 291 E CB -0.750 29.046 29.700 0.160 0.000 0.740 291 E HN 0.418 nan 8.360 nan 0.000 0.454 292 P HA -0.158 nan 4.420 nan 0.000 0.217 292 P C 1.469 178.725 177.300 -0.073 0.000 1.150 292 P CA 1.746 64.768 63.100 -0.131 0.000 0.832 292 P CB -0.043 31.532 31.700 -0.208 0.000 0.787 293 V N -3.138 116.796 119.914 0.034 0.000 3.041 293 V HA -0.053 4.067 4.120 -0.000 0.000 0.260 293 V C 1.988 178.244 176.094 0.271 0.000 1.105 293 V CA 1.400 63.798 62.300 0.163 0.000 1.125 293 V CB -1.099 30.847 31.823 0.205 0.000 0.730 293 V HN 0.036 nan 8.190 nan 0.000 0.479 294 V N 1.827 121.852 119.914 0.185 0.000 2.575 294 V HA 0.141 4.261 4.120 -0.000 0.000 0.242 294 V C 2.419 178.630 176.094 0.195 0.000 1.045 294 V CA 1.710 64.180 62.300 0.283 0.000 1.065 294 V CB -0.007 31.966 31.823 0.250 0.000 0.717 294 V HN 0.760 nan 8.190 nan 0.000 0.467 295 R N -0.616 119.958 120.500 0.125 0.000 2.509 295 R HA 0.401 4.741 4.340 -0.000 0.000 0.297 295 R C 1.324 177.634 176.300 0.017 0.000 0.951 295 R CA 0.714 56.864 56.100 0.083 0.000 1.103 295 R CB 0.505 30.866 30.300 0.102 0.000 1.283 295 R HN 0.683 nan 8.270 nan 0.000 0.534 296 G N 0.799 109.570 108.800 -0.047 0.000 2.143 296 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 296 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 296 G C -0.584 174.143 174.900 -0.289 0.000 0.981 296 G CA 0.452 45.443 45.100 -0.182 0.000 0.665 296 G HN 0.546 nan 8.290 nan 0.000 0.528 297 D N -1.765 118.529 120.400 -0.177 0.000 2.663 297 D HA 0.473 5.113 4.640 -0.000 0.000 0.233 297 D C -0.106 176.211 176.300 0.028 0.000 1.240 297 D CA -0.662 53.283 54.000 -0.092 0.000 0.774 297 D CB 0.536 41.387 40.800 0.086 0.000 1.443 297 D HN -0.027 nan 8.370 nan 0.000 0.441 298 Y N 1.108 121.548 120.300 0.234 0.000 2.511 298 Y HA 0.218 4.768 4.550 -0.000 0.000 0.347 298 Y C -1.307 174.656 175.900 0.105 0.000 1.257 298 Y CA -0.848 57.339 58.100 0.146 0.000 1.469 298 Y CB -0.278 38.229 38.460 0.079 0.000 1.353 298 Y HN 0.094 nan 8.280 nan 0.000 0.617 299 P HA -0.053 nan 4.420 nan 0.000 0.271 299 P C 0.646 178.059 177.300 0.187 0.000 1.216 299 P CA -0.020 63.214 63.100 0.224 0.000 0.776 299 P CB 0.597 32.421 31.700 0.207 0.000 0.881 300 F N 3.324 123.325 119.950 0.085 0.000 2.045 300 F HA -0.359 4.168 4.527 -0.000 0.000 0.297 300 F C 2.600 178.414 175.800 0.023 0.000 1.114 300 F CA 3.205 61.239 58.000 0.056 0.000 1.207 300 F CB -0.933 38.097 39.000 0.051 0.000 0.964 300 F HN 0.422 nan 8.300 nan 0.000 0.486 301 S N 0.485 116.342 115.700 0.261 0.000 2.378 301 S HA -0.391 4.079 4.470 -0.000 0.000 0.229 301 S C 2.031 176.604 174.600 -0.046 0.000 1.052 301 S CA 2.115 60.393 58.200 0.130 0.000 1.084 301 S CB -1.068 62.216 63.200 0.141 0.000 0.950 301 S HN 0.572 nan 8.310 nan 0.000 0.440 302 M N 0.967 120.514 119.600 -0.088 0.000 2.086 302 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 302 M C 2.828 178.934 176.300 -0.323 0.000 1.067 302 M CA 1.525 56.684 55.300 -0.236 0.000 1.116 302 M CB -0.414 31.991 32.600 -0.325 0.000 1.348 302 M HN 0.291 nan 8.290 nan 0.000 0.407 303 R N 0.099 120.419 120.500 -0.300 0.000 2.120 303 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 303 R C 2.374 178.459 176.300 -0.358 0.000 1.123 303 R CA 1.856 57.747 56.100 -0.349 0.000 0.975 303 R CB -0.424 29.705 30.300 -0.284 0.000 0.866 303 R HN 0.490 nan 8.270 nan 0.000 0.446 304 S N -0.400 115.065 115.700 -0.392 0.000 2.496 304 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 304 S C 1.851 176.343 174.600 -0.180 0.000 0.996 304 S CA 0.349 58.363 58.200 -0.311 0.000 0.927 304 S CB 0.062 63.075 63.200 -0.311 0.000 0.774 304 S HN 0.195 nan 8.310 nan 0.000 0.524 305 L N 0.198 121.319 121.223 -0.169 0.000 2.445 305 L HA 0.435 4.775 4.340 -0.000 0.000 0.207 305 L C 2.791 179.588 176.870 -0.122 0.000 1.053 305 L CA 0.772 55.558 54.840 -0.090 0.000 0.841 305 L CB -0.433 41.622 42.059 -0.006 0.000 1.074 305 L HN 0.386 nan 8.230 nan 0.000 0.479 306 A N -0.407 122.254 122.820 -0.266 0.000 2.169 306 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 306 A C 1.250 178.628 177.584 -0.345 0.000 1.153 306 A CA 0.179 51.989 52.037 -0.378 0.000 0.756 306 A CB -0.137 18.382 19.000 -0.802 0.000 0.813 306 A HN 0.316 nan 8.150 nan 0.000 0.471 307 R N -1.250 119.074 120.500 -0.294 0.000 3.726 307 R HA -0.258 4.082 4.340 -0.000 0.000 0.510 307 R C 0.871 177.000 176.300 -0.286 0.000 0.241 307 R CA 2.020 57.981 56.100 -0.231 0.000 1.592 307 R CB -1.058 29.164 30.300 -0.130 0.000 0.955 307 R HN 0.464 nan 8.270 nan 0.000 0.585 308 E N 0.629 120.730 120.200 -0.165 0.000 2.396 308 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 308 E C 1.577 178.051 176.600 -0.211 0.000 1.023 308 E CA 1.535 57.854 56.400 -0.135 0.000 0.857 308 E CB -0.189 29.494 29.700 -0.029 0.000 0.775 308 E HN 0.277 nan 8.360 nan 0.000 0.525 309 R N -0.137 120.207 120.500 -0.261 0.000 2.280 309 R HA 0.059 4.399 4.340 -0.000 0.000 0.207 309 R C 0.060 176.112 176.300 -0.412 0.000 1.043 309 R CA 0.153 56.101 56.100 -0.254 0.000 1.006 309 R CB -0.040 30.140 30.300 -0.199 0.000 0.885 309 R HN 0.103 nan 8.270 nan 0.000 0.467 310 L N 1.904 122.760 121.223 -0.611 0.000 2.276 310 L HA 0.398 4.738 4.340 -0.000 0.000 0.286 310 L C -2.530 173.955 176.870 -0.642 0.000 1.024 310 L CA -2.626 51.775 54.840 -0.730 0.000 0.826 310 L CB 1.240 42.717 42.059 -0.971 0.000 1.211 310 L HN -0.226 nan 8.230 nan 0.000 0.422 311 P HA 0.088 nan 4.420 nan 0.000 0.268 311 P C -1.179 175.739 177.300 -0.636 0.000 1.208 311 P CA 0.347 63.062 63.100 -0.642 0.000 0.777 311 P CB 0.276 31.332 31.700 -1.074 0.000 0.875 312 F N 0.487 120.253 119.950 -0.307 0.000 2.399 312 F HA 0.447 4.974 4.527 -0.000 0.000 0.328 312 F C 0.494 176.229 175.800 -0.109 0.000 1.084 312 F CA -0.169 57.754 58.000 -0.129 0.000 1.053 312 F CB 0.528 39.503 39.000 -0.040 0.000 1.209 312 F HN 0.149 nan 8.300 nan 0.000 0.502 313 F N 1.787 121.942 119.950 0.342 0.000 2.385 313 F HA 0.387 4.913 4.527 -0.000 0.000 0.336 313 F C 0.690 176.585 175.800 0.158 0.000 1.100 313 F CA -0.810 57.325 58.000 0.224 0.000 1.116 313 F CB 0.874 39.923 39.000 0.082 0.000 1.166 313 F HN 0.332 nan 8.300 nan 0.000 0.511 314 K N 0.859 121.452 120.400 0.323 0.000 2.202 314 K HA -0.005 4.315 4.320 -0.000 0.000 0.238 314 K C 0.403 177.102 176.600 0.167 0.000 1.070 314 K CA -0.079 56.324 56.287 0.193 0.000 0.859 314 K CB 0.360 32.950 32.500 0.151 0.000 1.140 314 K HN 0.622 nan 8.250 nan 0.000 0.515 315 D N 0.573 121.037 120.400 0.106 0.000 2.183 315 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 315 D C 1.606 177.943 176.300 0.061 0.000 0.962 315 D CA 1.132 55.178 54.000 0.077 0.000 0.849 315 D CB 0.294 41.126 40.800 0.055 0.000 0.978 315 D HN 0.566 nan 8.370 nan 0.000 0.488 316 E N 0.197 120.435 120.200 0.064 0.000 2.204 316 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 316 E C 1.721 178.352 176.600 0.051 0.000 0.990 316 E CA 1.007 57.438 56.400 0.052 0.000 0.821 316 E CB -0.286 29.448 29.700 0.056 0.000 0.750 316 E HN 0.360 nan 8.360 nan 0.000 0.477 317 Q N 0.685 120.530 119.800 0.076 0.000 2.212 317 Q HA 0.017 4.357 4.340 -0.000 0.000 0.199 317 Q C 1.949 177.916 176.000 -0.055 0.000 0.950 317 Q CA 0.878 56.717 55.803 0.061 0.000 0.863 317 Q CB 0.021 28.871 28.738 0.188 0.000 0.944 317 Q HN 0.241 nan 8.270 nan 0.000 0.465 318 K N 1.153 121.529 120.400 -0.040 0.000 2.057 318 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 318 K C 1.925 178.480 176.600 -0.074 0.000 1.049 318 K CA 1.243 57.463 56.287 -0.111 0.000 0.931 318 K CB 0.040 32.525 32.500 -0.025 0.000 0.714 318 K HN 0.236 nan 8.250 nan 0.000 0.440 319 E N 0.826 121.011 120.200 -0.025 0.000 2.051 319 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 319 E C 2.001 178.592 176.600 -0.015 0.000 0.991 319 E CA 1.138 57.531 56.400 -0.012 0.000 0.799 319 E CB 0.068 29.770 29.700 0.002 0.000 0.748 319 E HN 0.218 nan 8.360 nan 0.000 0.449 320 K N 0.636 121.027 120.400 -0.014 0.000 2.026 320 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 320 K C 2.303 178.897 176.600 -0.010 0.000 1.048 320 K CA 0.924 57.208 56.287 -0.006 0.000 0.929 320 K CB -0.180 32.325 32.500 0.008 0.000 0.713 320 K HN 0.100 nan 8.250 nan 0.000 0.439 321 L N 1.131 122.324 121.223 -0.050 0.000 1.989 321 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 321 L C 1.026 177.915 176.870 0.032 0.000 1.071 321 L CA 0.419 55.233 54.840 -0.043 0.000 0.749 321 L CB -0.521 41.388 42.059 -0.250 0.000 0.890 321 L HN 0.139 nan 8.230 nan 0.000 0.431 322 A N 0.106 122.925 122.820 -0.002 0.000 2.545 322 A HA 0.313 4.633 4.320 -0.000 0.000 0.253 322 A C 1.340 178.965 177.584 0.069 0.000 1.074 322 A CA 0.658 52.726 52.037 0.051 0.000 0.760 322 A CB -0.505 18.508 19.000 0.022 0.000 1.005 322 A HN 0.702 nan 8.150 nan 0.000 0.506 323 G N 1.835 110.714 108.800 0.131 0.000 2.184 323 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 323 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 323 G C 0.705 175.536 174.900 -0.115 0.000 0.975 323 G CA 0.905 45.972 45.100 -0.054 0.000 0.642 323 G HN 2.260 nan 8.290 nan 0.000 0.536 324 S N 0.187 115.984 115.700 0.162 0.000 4.027 324 S HA 0.526 4.996 4.470 -0.000 0.000 0.188 324 S C -0.025 174.820 174.600 0.408 0.000 1.230 324 S CA 0.528 58.844 58.200 0.194 0.000 0.920 324 S CB -0.976 62.330 63.200 0.176 0.000 1.577 324 S HN 2.018 nan 8.310 nan 0.000 0.445 325 Y N -2.001 118.390 120.300 0.151 0.000 2.673 325 Y HA 0.422 4.972 4.550 -0.000 0.000 0.357 325 Y C -0.687 175.293 175.900 0.133 0.000 1.211 325 Y CA -1.337 56.862 58.100 0.165 0.000 1.307 325 Y CB -0.264 38.317 38.460 0.200 0.000 1.384 325 Y HN 0.091 nan 8.280 nan 0.000 0.499 326 N N 2.282 121.115 118.700 0.222 0.000 2.250 326 N HA 0.301 5.041 4.740 -0.000 0.000 0.190 326 N C -0.432 175.242 175.510 0.274 0.000 1.116 326 N CA 0.683 53.822 53.050 0.148 0.000 0.881 326 N CB 0.763 39.326 38.487 0.126 0.000 1.006 326 N HN 0.735 nan 8.380 nan 0.000 0.491 327 M N -1.633 118.203 119.600 0.393 0.000 2.773 327 M HA 0.532 5.012 4.480 -0.000 0.000 0.270 327 M C -2.168 174.328 176.300 0.326 0.000 1.238 327 M CA -0.975 54.544 55.300 0.366 0.000 0.832 327 M CB 1.892 34.717 32.600 0.375 0.000 1.672 327 M HN -0.307 nan 8.290 nan 0.000 0.480 328 L N 1.012 122.379 121.223 0.239 0.000 2.431 328 L HA 0.874 5.214 4.340 -0.000 0.000 0.266 328 L C -0.268 176.689 176.870 0.145 0.000 0.978 328 L CA 0.062 54.971 54.840 0.116 0.000 0.822 328 L CB 2.277 44.376 42.059 0.067 0.000 1.310 328 L HN 0.969 nan 8.230 nan 0.000 0.409 329 G N 2.773 111.592 108.800 0.032 0.000 2.389 329 G HA2 0.610 4.570 3.960 -0.000 0.000 0.317 329 G HA3 0.610 4.570 3.960 -0.000 0.000 0.317 329 G C -1.588 173.355 174.900 0.071 0.000 1.137 329 G CA -0.273 44.858 45.100 0.051 0.000 0.870 329 G HN 0.331 nan 8.290 nan 0.000 0.496 330 L N 1.746 123.048 121.223 0.132 0.000 2.406 330 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 330 L C -0.951 176.016 176.870 0.162 0.000 0.980 330 L CA -1.204 53.751 54.840 0.193 0.000 0.831 330 L CB 1.899 44.093 42.059 0.224 0.000 1.253 330 L HN 0.373 nan 8.230 nan 0.000 0.406 331 N N 3.540 122.342 118.700 0.170 0.000 2.527 331 N HA 0.237 4.977 4.740 -0.000 0.000 0.236 331 N C -1.370 174.281 175.510 0.235 0.000 0.999 331 N CA -0.201 52.930 53.050 0.134 0.000 0.935 331 N CB 0.828 39.388 38.487 0.121 0.000 1.132 331 N HN 0.396 nan 8.380 nan 0.000 0.511 332 Y N 2.061 122.364 120.300 0.006 0.000 2.352 332 Y HA 0.326 4.876 4.550 -0.000 0.000 0.339 332 Y C -0.395 175.458 175.900 -0.078 0.000 0.992 332 Y CA -0.416 57.743 58.100 0.098 0.000 1.100 332 Y CB 0.747 39.307 38.460 0.165 0.000 1.192 332 Y HN 0.475 nan 8.280 nan 0.000 0.458 333 Y N 1.435 121.433 120.300 -0.503 0.000 2.723 333 Y HA 0.215 4.765 4.550 -0.000 0.000 0.272 333 Y C 0.819 176.537 175.900 -0.304 0.000 1.142 333 Y CA 0.630 58.603 58.100 -0.211 0.000 1.217 333 Y CB 0.836 39.352 38.460 0.093 0.000 1.391 333 Y HN 0.606 nan 8.280 nan 0.000 0.479 334 T N -3.398 110.984 114.554 -0.287 0.000 2.637 334 T HA 0.725 5.075 4.350 -0.000 0.000 0.303 334 T C -0.554 174.209 174.700 0.104 0.000 1.288 334 T CA -0.742 61.375 62.100 0.028 0.000 1.040 334 T CB 2.117 71.138 68.868 0.255 0.000 1.644 334 T HN -0.144 nan 8.240 nan 0.000 0.480 335 S N -0.690 115.135 115.700 0.208 0.000 2.685 335 S HA 0.906 5.376 4.470 -0.000 0.000 0.282 335 S C -1.344 173.204 174.600 -0.087 0.000 1.159 335 S CA -1.051 57.208 58.200 0.097 0.000 0.833 335 S CB 1.728 65.025 63.200 0.161 0.000 1.151 335 S HN 0.764 nan 8.310 nan 0.000 0.485 336 R N -0.002 120.375 120.500 -0.205 0.000 2.739 336 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 336 R C -1.887 174.254 176.300 -0.265 0.000 1.010 336 R CA -0.599 55.380 56.100 -0.201 0.000 0.897 336 R CB 0.835 31.102 30.300 -0.055 0.000 1.236 336 R HN 0.552 nan 8.270 nan 0.000 0.466 337 F N 0.504 120.429 119.950 -0.043 0.000 2.404 337 F HA 0.290 4.817 4.527 -0.000 0.000 0.345 337 F C 0.776 176.599 175.800 0.039 0.000 1.110 337 F CA 0.106 58.124 58.000 0.030 0.000 1.130 337 F CB 1.404 40.498 39.000 0.155 0.000 1.129 337 F HN 0.127 nan 8.300 nan 0.000 0.500 338 S N 3.655 119.483 115.700 0.214 0.000 2.438 338 S HA 0.326 4.796 4.470 -0.000 0.000 0.293 338 S C -0.341 174.344 174.600 0.141 0.000 1.141 338 S CA -0.873 57.392 58.200 0.108 0.000 1.080 338 S CB 0.877 64.105 63.200 0.046 0.000 0.978 338 S HN 0.500 nan 8.310 nan 0.000 0.479 339 K N 3.020 123.432 120.400 0.019 0.000 2.307 339 K HA 0.270 4.590 4.320 -0.000 0.000 0.263 339 K C -0.250 176.302 176.600 -0.080 0.000 0.973 339 K CA -0.667 55.579 56.287 -0.068 0.000 0.846 339 K CB 0.670 32.910 32.500 -0.432 0.000 1.100 339 K HN 0.580 nan 8.250 nan 0.000 0.438 340 N N 3.595 122.265 118.700 -0.050 0.000 2.395 340 N HA 0.034 4.774 4.740 -0.000 0.000 0.246 340 N C -1.017 174.432 175.510 -0.102 0.000 1.246 340 N CA 0.415 53.425 53.050 -0.067 0.000 0.879 340 N CB 0.366 38.803 38.487 -0.083 0.000 1.098 340 N HN 0.479 nan 8.380 nan 0.000 0.444 341 I N 1.964 122.477 120.570 -0.095 0.000 2.468 341 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 341 I C -0.680 175.400 176.117 -0.062 0.000 1.039 341 I CA -0.897 60.314 61.300 -0.147 0.000 1.074 341 I CB 1.592 39.392 38.000 -0.334 0.000 1.228 341 I HN 0.481 nan 8.210 nan 0.000 0.436 342 D N 6.266 126.623 120.400 -0.073 0.000 2.362 342 D HA 0.340 4.980 4.640 -0.000 0.000 0.242 342 D C 0.191 176.475 176.300 -0.026 0.000 1.132 342 D CA 0.081 54.043 54.000 -0.062 0.000 0.907 342 D CB 1.802 42.574 40.800 -0.048 0.000 1.195 342 D HN 0.302 nan 8.370 nan 0.000 0.429 343 I N 1.332 121.825 120.570 -0.128 0.000 2.496 343 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 343 I C 0.859 176.987 176.117 0.020 0.000 1.080 343 I CA 0.323 61.557 61.300 -0.109 0.000 1.404 343 I CB 0.650 38.482 38.000 -0.280 0.000 1.403 343 I HN 0.271 nan 8.210 nan 0.000 0.539 344 S N 7.199 122.969 115.700 0.117 0.000 2.611 344 S HA 0.455 4.925 4.470 -0.000 0.000 0.268 344 S C -2.316 172.350 174.600 0.110 0.000 1.156 344 S CA -0.909 57.344 58.200 0.088 0.000 0.817 344 S CB 1.906 65.153 63.200 0.078 0.000 1.122 344 S HN 0.442 nan 8.310 nan 0.000 0.466 345 P HA 0.038 nan 4.420 nan 0.000 0.230 345 P C 0.365 177.702 177.300 0.061 0.000 1.158 345 P CA 0.913 64.048 63.100 0.058 0.000 0.769 345 P CB -0.285 31.436 31.700 0.035 0.000 0.807 346 N N -0.250 118.499 118.700 0.083 0.000 2.178 346 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 346 N C 0.565 176.131 175.510 0.092 0.000 1.048 346 N CA 0.348 53.442 53.050 0.074 0.000 0.855 346 N CB -1.402 37.133 38.487 0.081 0.000 1.028 346 N HN 0.099 nan 8.380 nan 0.000 0.441 347 Y N 1.220 121.533 120.300 0.022 0.000 2.712 347 Y HA 0.074 4.624 4.550 -0.000 0.000 0.333 347 Y C -0.469 175.433 175.900 0.004 0.000 1.225 347 Y CA 0.312 58.416 58.100 0.006 0.000 1.499 347 Y CB 0.324 38.806 38.460 0.035 0.000 1.288 347 Y HN -0.058 nan 8.280 nan 0.000 0.575 348 S N 7.611 122.981 115.700 -0.550 0.000 2.736 348 S HA 0.330 4.800 4.470 -0.000 0.000 0.285 348 S C -2.694 171.551 174.600 -0.591 0.000 1.163 348 S CA -1.164 56.822 58.200 -0.358 0.000 1.025 348 S CB 1.452 64.533 63.200 -0.198 0.000 1.030 348 S HN 0.498 nan 8.310 nan 0.000 0.486 349 P HA 0.130 nan 4.420 nan 0.000 0.265 349 P C 0.143 177.298 177.300 -0.242 0.000 1.187 349 P CA -0.115 62.791 63.100 -0.324 0.000 0.766 349 P CB 0.639 32.248 31.700 -0.151 0.000 0.820 350 V N 2.394 122.178 119.914 -0.217 0.000 3.090 350 V HA 0.123 4.243 4.120 -0.000 0.000 0.237 350 V C 0.814 176.837 176.094 -0.119 0.000 1.209 350 V CA 0.571 62.775 62.300 -0.160 0.000 1.209 350 V CB -0.142 31.581 31.823 -0.167 0.000 0.971 350 V HN 0.353 nan 8.190 nan 0.000 0.477 351 L N 1.962 123.116 121.223 -0.116 0.000 2.334 351 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 351 L C 1.519 178.332 176.870 -0.095 0.000 1.036 351 L CA -0.403 54.376 54.840 -0.101 0.000 0.807 351 L CB 1.269 43.270 42.059 -0.096 0.000 1.231 351 L HN 0.335 nan 8.230 nan 0.000 0.438 352 N N 0.420 119.046 118.700 -0.123 0.000 2.137 352 N HA -0.237 4.503 4.740 -0.000 0.000 0.190 352 N C 1.333 176.764 175.510 -0.131 0.000 1.017 352 N CA 2.084 55.026 53.050 -0.179 0.000 0.859 352 N CB -0.844 37.337 38.487 -0.510 0.000 1.002 352 N HN 0.838 nan 8.380 nan 0.000 0.428 353 T N -2.292 112.202 114.554 -0.100 0.000 3.051 353 T HA -0.058 4.291 4.350 -0.000 0.000 0.269 353 T C 1.033 175.706 174.700 -0.045 0.000 1.127 353 T CA 0.969 63.037 62.100 -0.053 0.000 1.107 353 T CB -0.168 68.695 68.868 -0.008 0.000 0.898 353 T HN 0.042 nan 8.240 nan 0.000 0.517 354 D N 1.655 122.020 120.400 -0.058 0.000 2.312 354 D HA -0.033 4.607 4.640 -0.000 0.000 0.211 354 D C 1.373 177.608 176.300 -0.109 0.000 0.964 354 D CA 0.519 54.481 54.000 -0.063 0.000 0.877 354 D CB -0.279 40.478 40.800 -0.072 0.000 0.924 354 D HN 0.439 nan 8.370 nan 0.000 0.515 355 D N 0.488 120.857 120.400 -0.050 0.000 2.403 355 D HA -0.052 4.588 4.640 -0.000 0.000 0.227 355 D C 1.614 177.983 176.300 0.114 0.000 0.995 355 D CA 0.232 54.245 54.000 0.022 0.000 0.928 355 D CB 0.176 40.987 40.800 0.019 0.000 0.887 355 D HN 0.154 nan 8.370 nan 0.000 0.529 356 A N -0.421 122.432 122.820 0.054 0.000 2.218 356 A HA -0.025 4.295 4.320 -0.000 0.000 0.209 356 A C 0.096 177.785 177.584 0.174 0.000 1.168 356 A CA -0.210 51.886 52.037 0.098 0.000 0.804 356 A CB -0.410 18.617 19.000 0.044 0.000 0.834 356 A HN 0.206 nan 8.150 nan 0.000 0.482 357 Y N -1.735 118.539 120.300 -0.043 0.000 3.001 357 Y HA -0.116 4.434 4.550 -0.000 0.000 0.199 357 Y C 0.445 176.257 175.900 -0.145 0.000 1.320 357 Y CA 0.603 58.617 58.100 -0.143 0.000 0.974 357 Y CB -1.760 36.615 38.460 -0.141 0.000 1.291 357 Y HN 0.799 nan 8.280 nan 0.000 0.465 358 A N 0.314 123.103 122.820 -0.052 0.000 2.547 358 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 358 A C -0.172 177.374 177.584 -0.063 0.000 1.062 358 A CA -0.252 51.755 52.037 -0.049 0.000 0.748 358 A CB 0.618 19.617 19.000 -0.001 0.000 1.288 358 A HN 0.743 nan 8.150 nan 0.000 0.396 359 S N 2.142 117.789 115.700 -0.088 0.000 2.554 359 S HA 0.606 5.076 4.470 -0.000 0.000 0.278 359 S C -0.568 174.000 174.600 -0.054 0.000 1.242 359 S CA -0.589 57.565 58.200 -0.078 0.000 1.051 359 S CB 1.116 64.246 63.200 -0.116 0.000 0.986 359 S HN 0.568 nan 8.310 nan 0.000 0.502 360 Q N 2.062 121.846 119.800 -0.026 0.000 2.465 360 Q HA 0.450 4.790 4.340 -0.000 0.000 0.237 360 Q C -0.768 175.244 176.000 0.021 0.000 1.051 360 Q CA -0.212 55.593 55.803 0.003 0.000 0.874 360 Q CB 0.915 29.654 28.738 0.002 0.000 1.207 360 Q HN 0.703 nan 8.270 nan 0.000 0.508 361 E N 0.715 120.951 120.200 0.060 0.000 2.313 361 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 361 E C 0.583 177.278 176.600 0.159 0.000 1.038 361 E CA -0.248 56.204 56.400 0.088 0.000 0.863 361 E CB 1.526 31.279 29.700 0.087 0.000 1.060 361 E HN 0.204 nan 8.360 nan 0.000 0.402 362 V N 2.177 122.130 119.914 0.064 0.000 2.825 362 V HA 0.062 4.182 4.120 -0.000 0.000 0.246 362 V C 0.196 176.326 176.094 0.060 0.000 1.068 362 V CA 0.595 62.856 62.300 -0.065 0.000 1.088 362 V CB -0.205 31.431 31.823 -0.311 0.000 0.733 362 V HN 0.498 nan 8.190 nan 0.000 0.468 363 N N 0.651 119.403 118.700 0.087 0.000 2.405 363 N HA 0.441 5.181 4.740 -0.000 0.000 0.299 363 N C 0.283 175.731 175.510 -0.103 0.000 1.075 363 N CA 0.267 53.345 53.050 0.047 0.000 0.884 363 N CB 2.065 40.557 38.487 0.008 0.000 1.194 363 N HN 0.242 nan 8.380 nan 0.000 0.491 364 G N 1.111 109.612 108.800 -0.499 0.000 2.489 364 G HA2 0.166 4.126 3.960 -0.000 0.000 0.271 364 G HA3 0.166 4.126 3.960 -0.000 0.000 0.271 364 G C -1.500 173.046 174.900 -0.591 0.000 1.427 364 G CA -0.626 43.807 45.100 -1.113 0.000 1.057 364 G HN 0.320 nan 8.290 nan 0.000 0.532 365 P HA 0.009 nan 4.420 nan 0.000 0.223 365 P C 0.931 178.096 177.300 -0.225 0.000 1.151 365 P CA 1.250 64.052 63.100 -0.495 0.000 0.787 365 P CB 0.162 31.515 31.700 -0.579 0.000 0.788 366 D N -1.575 118.690 120.400 -0.225 0.000 2.328 366 D HA 0.089 4.728 4.640 -0.000 0.000 0.221 366 D C 1.339 177.596 176.300 -0.071 0.000 1.072 366 D CA 0.363 54.293 54.000 -0.117 0.000 0.850 366 D CB -0.960 39.782 40.800 -0.097 0.000 0.922 366 D HN 0.167 nan 8.370 nan 0.000 0.516 367 G N 0.451 109.206 108.800 -0.076 0.000 2.148 367 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 367 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 367 G C -0.026 174.869 174.900 -0.008 0.000 0.981 367 G CA 0.250 45.334 45.100 -0.028 0.000 0.670 367 G HN 0.475 nan 8.290 nan 0.000 0.528 368 K N 1.450 121.839 120.400 -0.019 0.000 2.244 368 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 368 K C -2.258 174.385 176.600 0.072 0.000 0.951 368 K CA -2.080 54.227 56.287 0.034 0.000 0.826 368 K CB 2.454 34.980 32.500 0.045 0.000 1.108 368 K HN 0.057 nan 8.250 nan 0.000 0.433 369 P HA -0.079 nan 4.420 nan 0.000 0.267 369 P C 0.637 178.050 177.300 0.189 0.000 1.201 369 P CA 0.138 63.289 63.100 0.086 0.000 0.775 369 P CB 0.763 32.519 31.700 0.095 0.000 0.854 370 I N 0.412 121.091 120.570 0.180 0.000 2.335 370 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 370 I C 0.909 177.078 176.117 0.088 0.000 1.129 370 I CA 1.686 62.995 61.300 0.014 0.000 1.402 370 I CB -0.324 37.335 38.000 -0.568 0.000 1.069 370 I HN 0.559 nan 8.210 nan 0.000 0.424 371 G N -0.119 108.811 108.800 0.216 0.000 2.677 371 G HA2 0.418 4.378 3.960 -0.000 0.000 0.291 371 G HA3 0.418 4.378 3.960 -0.000 0.000 0.291 371 G C -3.048 172.072 174.900 0.366 0.000 1.435 371 G CA -0.800 44.496 45.100 0.328 0.000 0.826 371 G HN -0.144 nan 8.290 nan 0.000 0.491 372 P HA 0.238 nan 4.420 nan 0.000 0.269 372 P C -2.598 174.821 177.300 0.198 0.000 1.209 372 P CA -0.964 62.281 63.100 0.242 0.000 0.776 372 P CB 0.921 32.719 31.700 0.164 0.000 0.876 373 P HA 0.152 nan 4.420 nan 0.000 0.271 373 P C 0.436 177.608 177.300 -0.213 0.000 1.218 373 P CA 0.054 62.953 63.100 -0.335 0.000 0.780 373 P CB 0.572 32.118 31.700 -0.257 0.000 0.901 374 M N 1.018 120.428 119.600 -0.316 0.000 2.371 374 M HA 0.198 4.678 4.480 -0.000 0.000 0.246 374 M C 1.290 177.443 176.300 -0.245 0.000 1.103 374 M CA 0.426 55.590 55.300 -0.226 0.000 1.010 374 M CB -0.316 32.121 32.600 -0.271 0.000 1.457 374 M HN 0.758 nan 8.290 nan 0.000 0.486 375 G N 1.519 110.169 108.800 -0.250 0.000 3.151 375 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.197 375 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.197 375 G C 0.231 175.030 174.900 -0.169 0.000 1.682 375 G CA -0.053 44.937 45.100 -0.184 0.000 1.205 375 G HN 0.537 nan 8.290 nan 0.000 0.510 376 N N 1.876 120.441 118.700 -0.225 0.000 2.285 376 N HA 0.439 5.179 4.740 -0.000 0.000 0.262 376 N C -1.762 173.717 175.510 -0.053 0.000 1.299 376 N CA -0.583 52.395 53.050 -0.120 0.000 0.930 376 N CB 0.993 39.401 38.487 -0.130 0.000 1.157 376 N HN 0.136 nan 8.380 nan 0.000 0.532 377 P HA -0.055 nan 4.420 nan 0.000 0.239 377 P C 0.049 177.608 177.300 0.433 0.000 1.184 377 P CA 0.849 64.121 63.100 0.287 0.000 0.760 377 P CB -0.133 31.779 31.700 0.354 0.000 0.884 378 W N -3.209 118.167 121.300 0.127 0.000 1.686 378 W HA 0.322 4.982 4.660 -0.000 0.000 0.209 378 W C -0.489 176.162 176.519 0.220 0.000 0.828 378 W CA -0.191 57.291 57.345 0.229 0.000 0.960 378 W CB -0.272 29.307 29.460 0.199 0.000 0.883 378 W HN -0.287 nan 8.180 nan 0.000 0.533 379 I N 2.926 123.068 120.570 -0.713 0.000 2.347 379 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 379 I C -1.060 174.844 176.117 -0.354 0.000 1.090 379 I CA -0.250 60.709 61.300 -0.569 0.000 1.314 379 I CB -0.024 37.508 38.000 -0.780 0.000 1.423 379 I HN -0.291 nan 8.210 nan 0.000 0.503 380 Y N 5.657 125.986 120.300 0.049 0.000 2.352 380 Y HA 0.375 4.925 4.550 -0.000 0.000 0.339 380 Y C 0.380 176.431 175.900 0.252 0.000 0.992 380 Y CA -0.882 57.299 58.100 0.134 0.000 1.100 380 Y CB 1.794 40.331 38.460 0.128 0.000 1.192 380 Y HN 0.499 nan 8.280 nan 0.000 0.458 381 M N 4.809 124.646 119.600 0.394 0.000 2.251 381 M HA 0.129 4.609 4.480 -0.000 0.000 0.346 381 M C -1.708 174.848 176.300 0.427 0.000 1.499 381 M CA 0.263 55.825 55.300 0.436 0.000 1.128 381 M CB -0.012 32.812 32.600 0.373 0.000 1.809 381 M HN 0.750 nan 8.290 nan 0.000 0.464 382 Y N 7.486 127.950 120.300 0.273 0.000 2.520 382 Y HA 0.393 4.943 4.550 -0.000 0.000 0.339 382 Y C -2.519 173.520 175.900 0.232 0.000 1.113 382 Y CA -1.970 56.254 58.100 0.208 0.000 1.255 382 Y CB 0.719 39.301 38.460 0.205 0.000 1.099 382 Y HN 0.573 nan 8.280 nan 0.000 0.628 383 P HA -0.138 nan 4.420 nan 0.000 0.219 383 P C 1.456 178.560 177.300 -0.327 0.000 1.146 383 P CA 1.289 64.174 63.100 -0.360 0.000 0.808 383 P CB 0.529 31.883 31.700 -0.578 0.000 0.779 384 E N -0.392 119.468 120.200 -0.567 0.000 2.118 384 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 384 E C 2.240 178.679 176.600 -0.269 0.000 0.992 384 E CA 1.526 57.628 56.400 -0.497 0.000 0.804 384 E CB -1.048 28.218 29.700 -0.724 0.000 0.741 384 E HN 0.231 nan 8.360 nan 0.000 0.458 385 G N 1.288 109.984 108.800 -0.174 0.000 2.442 385 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 385 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 385 G C 1.661 176.544 174.900 -0.028 0.000 1.141 385 G CA 0.419 45.690 45.100 0.284 0.000 0.763 385 G HN 0.241 nan 8.290 nan 0.000 0.554 386 L N 0.012 120.978 121.223 -0.428 0.000 2.056 386 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 386 L C 2.857 179.620 176.870 -0.178 0.000 1.078 386 L CA 1.797 56.278 54.840 -0.598 0.000 0.749 386 L CB -0.311 41.452 42.059 -0.493 0.000 0.901 386 L HN 0.278 nan 8.230 nan 0.000 0.433 387 K N -0.115 120.219 120.400 -0.109 0.000 2.026 387 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 387 K C 1.626 178.223 176.600 -0.005 0.000 1.048 387 K CA 1.937 58.198 56.287 -0.044 0.000 0.929 387 K CB -0.063 32.406 32.500 -0.051 0.000 0.713 387 K HN 0.345 nan 8.250 nan 0.000 0.439 388 D N 1.063 121.488 120.400 0.042 0.000 2.123 388 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 388 D C 1.920 178.228 176.300 0.014 0.000 0.992 388 D CA 0.920 54.973 54.000 0.088 0.000 0.833 388 D CB -0.229 40.732 40.800 0.269 0.000 0.954 388 D HN 0.189 nan 8.370 nan 0.000 0.455 389 L N 0.732 122.010 121.223 0.091 0.000 2.056 389 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 389 L C 2.135 179.005 176.870 -0.000 0.000 1.078 389 L CA 1.336 56.209 54.840 0.054 0.000 0.749 389 L CB -0.535 41.652 42.059 0.213 0.000 0.901 389 L HN -0.008 nan 8.230 nan 0.000 0.433 390 L N -1.327 119.903 121.223 0.013 0.000 2.291 390 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 390 L C 2.320 179.196 176.870 0.010 0.000 1.120 390 L CA 0.483 55.340 54.840 0.028 0.000 0.799 390 L CB -0.495 41.589 42.059 0.042 0.000 0.925 390 L HN 0.331 nan 8.230 nan 0.000 0.446 391 M N -0.646 118.942 119.600 -0.019 0.000 2.236 391 M HA -0.076 4.404 4.480 -0.000 0.000 0.266 391 M C 2.309 178.575 176.300 -0.057 0.000 1.070 391 M CA 1.539 56.821 55.300 -0.031 0.000 1.137 391 M CB -0.520 32.059 32.600 -0.034 0.000 1.378 391 M HN 0.198 nan 8.290 nan 0.000 0.426 392 I N -0.068 120.434 120.570 -0.113 0.000 2.252 392 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 392 I C 2.327 178.454 176.117 0.015 0.000 1.102 392 I CA 0.919 62.135 61.300 -0.140 0.000 1.385 392 I CB -0.236 37.557 38.000 -0.345 0.000 1.064 392 I HN 0.217 nan 8.210 nan 0.000 0.414 393 M N 0.316 119.951 119.600 0.058 0.000 2.175 393 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 393 M C 2.237 178.604 176.300 0.113 0.000 1.063 393 M CA 1.573 56.957 55.300 0.140 0.000 1.119 393 M CB -1.152 31.505 32.600 0.095 0.000 1.377 393 M HN 0.207 nan 8.290 nan 0.000 0.415 394 K N 0.340 120.774 120.400 0.056 0.000 2.116 394 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 394 K C 1.337 177.948 176.600 0.019 0.000 1.052 394 K CA 1.304 57.617 56.287 0.043 0.000 0.952 394 K CB 0.047 32.564 32.500 0.028 0.000 0.729 394 K HN 0.441 nan 8.250 nan 0.000 0.446 395 N N -0.132 118.559 118.700 -0.014 0.000 2.402 395 N HA -0.049 4.691 4.740 -0.000 0.000 0.174 395 N C 1.661 177.116 175.510 -0.091 0.000 1.027 395 N CA 0.437 53.460 53.050 -0.045 0.000 0.891 395 N CB 0.313 38.767 38.487 -0.056 0.000 1.016 395 N HN 0.108 nan 8.380 nan 0.000 0.439 396 K N -0.146 120.163 120.400 -0.153 0.000 2.335 396 K HA 0.074 4.394 4.320 -0.000 0.000 0.195 396 K C -0.020 176.289 176.600 -0.485 0.000 1.058 396 K CA 0.410 56.487 56.287 -0.350 0.000 0.988 396 K CB 0.397 32.589 32.500 -0.513 0.000 0.880 396 K HN 0.113 nan 8.250 nan 0.000 0.513 397 Y N 0.016 120.311 120.300 -0.007 0.000 2.720 397 Y HA 0.311 4.861 4.550 -0.000 0.000 0.277 397 Y C 0.839 176.777 175.900 0.063 0.000 1.144 397 Y CA -0.008 58.106 58.100 0.023 0.000 1.221 397 Y CB 1.249 39.710 38.460 0.002 0.000 1.163 397 Y HN 0.306 nan 8.280 nan 0.000 0.537 398 G N 0.875 109.757 108.800 0.137 0.000 2.176 398 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.253 398 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.253 398 G C 0.457 175.433 174.900 0.127 0.000 0.979 398 G CA 0.119 45.298 45.100 0.131 0.000 0.641 398 G HN 0.502 nan 8.290 nan 0.000 0.530 399 N N -0.250 118.524 118.700 0.124 0.000 2.705 399 N HA -0.128 4.612 4.740 -0.000 0.000 0.255 399 N C -1.163 174.420 175.510 0.122 0.000 1.008 399 N CA 1.343 54.456 53.050 0.105 0.000 0.742 399 N CB -0.359 38.171 38.487 0.071 0.000 0.906 399 N HN 0.642 nan 8.380 nan 0.000 0.541 400 P HA 0.324 nan 4.420 nan 0.000 0.277 400 P C -2.828 174.555 177.300 0.138 0.000 1.271 400 P CA -1.147 62.068 63.100 0.193 0.000 0.795 400 P CB 0.251 32.151 31.700 0.333 0.000 1.101 401 P HA 0.177 nan 4.420 nan 0.000 0.271 401 P C -0.364 176.945 177.300 0.015 0.000 1.226 401 P CA 0.490 63.617 63.100 0.044 0.000 0.765 401 P CB 0.348 32.090 31.700 0.069 0.000 0.835 402 I N 4.332 124.845 120.570 -0.095 0.000 2.493 402 I HA 0.352 4.522 4.170 -0.000 0.000 0.298 402 I C -0.134 175.813 176.117 -0.284 0.000 0.998 402 I CA -0.892 60.371 61.300 -0.061 0.000 1.137 402 I CB 1.240 39.259 38.000 0.032 0.000 1.310 402 I HN 0.320 nan 8.210 nan 0.000 0.445 403 Y N 4.509 124.861 120.300 0.087 0.000 2.361 403 Y HA 0.388 4.938 4.550 -0.000 0.000 0.337 403 Y C 0.218 176.174 175.900 0.093 0.000 0.965 403 Y CA -0.829 57.314 58.100 0.071 0.000 1.091 403 Y CB 1.857 40.381 38.460 0.107 0.000 1.182 403 Y HN 0.236 nan 8.280 nan 0.000 0.450 404 I N 4.194 124.913 120.570 0.247 0.000 2.278 404 I HA 0.017 4.187 4.170 -0.000 0.000 0.300 404 I C 1.296 177.514 176.117 0.169 0.000 1.174 404 I CA 0.135 61.550 61.300 0.193 0.000 1.347 404 I CB -0.458 37.678 38.000 0.227 0.000 1.473 404 I HN 0.734 nan 8.210 nan 0.000 0.595 405 T N 1.669 116.288 114.554 0.109 0.000 3.113 405 T HA 0.095 4.445 4.350 -0.000 0.000 0.263 405 T C 0.589 175.273 174.700 -0.027 0.000 1.143 405 T CA 0.515 62.580 62.100 -0.058 0.000 1.090 405 T CB 0.122 68.872 68.868 -0.196 0.000 0.922 405 T HN 0.567 nan 8.240 nan 0.000 0.521 406 E N 0.648 120.841 120.200 -0.013 0.000 2.354 406 E HA 0.445 4.795 4.350 -0.000 0.000 0.283 406 E C -1.411 175.060 176.600 -0.215 0.000 0.938 406 E CA -0.794 55.596 56.400 -0.017 0.000 0.777 406 E CB 1.777 31.441 29.700 -0.061 0.000 1.222 406 E HN 0.219 nan 8.360 nan 0.000 0.423 407 N N 1.569 120.162 118.700 -0.179 0.000 3.126 407 N HA 0.422 5.162 4.740 -0.000 0.000 0.233 407 N C -1.260 174.338 175.510 0.148 0.000 1.069 407 N CA 0.114 53.045 53.050 -0.199 0.000 1.071 407 N CB 1.901 40.408 38.487 0.034 0.000 1.683 407 N HN 0.710 nan 8.380 nan 0.000 0.586 408 G N 1.561 110.484 108.800 0.205 0.000 2.327 408 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 408 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 408 G C -1.602 173.266 174.900 -0.053 0.000 1.290 408 G CA -0.337 44.890 45.100 0.213 0.000 0.857 408 G HN 0.766 nan 8.290 nan 0.000 0.520 409 I N -2.716 117.748 120.570 -0.177 0.000 3.264 409 I HA 0.952 5.122 4.170 -0.000 0.000 0.315 409 I C 0.025 175.754 176.117 -0.648 0.000 1.154 409 I CA -1.309 59.745 61.300 -0.410 0.000 0.962 409 I CB 2.352 39.977 38.000 -0.625 0.000 1.265 409 I HN 1.083 nan 8.210 nan 0.000 0.463 410 G N 1.347 109.565 108.800 -0.970 0.000 2.574 410 G HA2 0.453 4.413 3.960 -0.000 0.000 0.306 410 G HA3 0.453 4.413 3.960 -0.000 0.000 0.306 410 G C -1.416 173.180 174.900 -0.508 0.000 1.334 410 G CA -0.331 44.066 45.100 -1.172 0.000 0.954 410 G HN 0.600 nan 8.290 nan 0.000 0.500 411 D N 1.490 121.699 120.400 -0.317 0.000 2.343 411 D HA 0.127 4.767 4.640 -0.000 0.000 0.255 411 D C 0.554 176.791 176.300 -0.106 0.000 1.187 411 D CA -0.009 53.893 54.000 -0.163 0.000 0.875 411 D CB 2.244 42.991 40.800 -0.088 0.000 1.136 411 D HN 0.194 nan 8.370 nan 0.000 0.469 412 V N 2.596 122.462 119.914 -0.080 0.000 2.572 412 V HA 0.145 4.265 4.120 -0.000 0.000 0.291 412 V C -0.474 175.624 176.094 0.008 0.000 1.039 412 V CA 0.119 62.402 62.300 -0.028 0.000 1.055 412 V CB 1.335 33.146 31.823 -0.019 0.000 0.969 412 V HN 0.525 nan 8.190 nan 0.000 0.482 413 D N 4.308 124.729 120.400 0.036 0.000 2.328 413 D HA 0.374 5.014 4.640 -0.000 0.000 0.243 413 D C -0.224 176.116 176.300 0.066 0.000 1.324 413 D CA 0.068 54.100 54.000 0.053 0.000 0.966 413 D CB 1.439 42.281 40.800 0.071 0.000 1.324 413 D HN 0.806 nan 8.370 nan 0.000 0.549 414 T N -0.298 114.291 114.554 0.057 0.000 2.870 414 T HA 0.447 4.797 4.350 -0.000 0.000 0.277 414 T C 1.243 175.977 174.700 0.055 0.000 1.000 414 T CA -0.646 61.493 62.100 0.065 0.000 0.982 414 T CB 1.665 70.570 68.868 0.062 0.000 1.249 414 T HN 0.119 nan 8.240 nan 0.000 0.589 415 K N 0.130 120.564 120.400 0.056 0.000 2.031 415 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 415 K C 2.251 178.873 176.600 0.037 0.000 1.049 415 K CA 1.440 57.755 56.287 0.045 0.000 0.939 415 K CB -0.158 32.370 32.500 0.047 0.000 0.717 415 K HN 0.606 nan 8.250 nan 0.000 0.438 416 E N 0.165 120.388 120.200 0.038 0.000 2.017 416 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 416 E C 0.422 177.040 176.600 0.028 0.000 0.997 416 E CA 1.188 57.607 56.400 0.032 0.000 0.804 416 E CB 0.038 29.758 29.700 0.034 0.000 0.757 416 E HN 0.052 nan 8.360 nan 0.000 0.448 417 T N 3.396 117.968 114.554 0.031 0.000 3.375 417 T HA 0.242 4.592 4.350 -0.000 0.000 0.363 417 T C -2.559 172.158 174.700 0.027 0.000 1.837 417 T CA -1.373 60.743 62.100 0.026 0.000 1.445 417 T CB 0.773 69.656 68.868 0.025 0.000 1.089 417 T HN 0.046 nan 8.240 nan 0.000 0.722 418 P HA 0.190 nan 4.420 nan 0.000 0.271 418 P C -0.581 176.734 177.300 0.025 0.000 1.218 418 P CA -0.693 62.426 63.100 0.030 0.000 0.780 418 P CB 1.031 32.748 31.700 0.027 0.000 0.901 419 L N 5.385 126.629 121.223 0.034 0.000 2.264 419 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 419 L C -2.165 174.717 176.870 0.020 0.000 1.039 419 L CA -2.506 52.349 54.840 0.025 0.000 0.829 419 L CB 0.638 42.719 42.059 0.036 0.000 1.211 419 L HN 0.238 nan 8.230 nan 0.000 0.427 420 P HA -0.008 nan 4.420 nan 0.000 0.268 420 P C 0.947 178.190 177.300 -0.095 0.000 1.204 420 P CA -0.235 62.844 63.100 -0.034 0.000 0.768 420 P CB 0.804 32.482 31.700 -0.036 0.000 0.842 421 M N 2.053 121.570 119.600 -0.137 0.000 2.146 421 M HA -0.280 4.200 4.480 -0.000 0.000 0.256 421 M C 1.949 178.029 176.300 -0.366 0.000 1.075 421 M CA 2.118 57.198 55.300 -0.366 0.000 1.082 421 M CB -0.303 32.088 32.600 -0.349 0.000 1.355 421 M HN 0.508 nan 8.290 nan 0.000 0.402 422 E N -0.347 119.725 120.200 -0.214 0.000 2.051 422 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 422 E C 1.831 178.351 176.600 -0.133 0.000 0.991 422 E CA 1.415 57.717 56.400 -0.163 0.000 0.799 422 E CB -0.135 29.507 29.700 -0.097 0.000 0.748 422 E HN 0.673 nan 8.360 nan 0.000 0.449 423 A N 1.152 123.910 122.820 -0.103 0.000 1.898 423 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 423 A C 2.403 179.928 177.584 -0.099 0.000 1.181 423 A CA 1.670 53.669 52.037 -0.063 0.000 0.620 423 A CB -0.783 18.195 19.000 -0.037 0.000 0.819 423 A HN 0.416 nan 8.150 nan 0.000 0.442 424 A N 0.042 122.767 122.820 -0.159 0.000 1.892 424 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 424 A C 2.127 179.580 177.584 -0.217 0.000 1.188 424 A CA 1.722 53.649 52.037 -0.183 0.000 0.631 424 A CB -0.678 18.128 19.000 -0.324 0.000 0.822 424 A HN 0.495 nan 8.150 nan 0.000 0.447 425 L N -0.530 120.515 121.223 -0.297 0.000 2.217 425 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 425 L C 0.369 177.119 176.870 -0.200 0.000 1.107 425 L CA 0.457 55.160 54.840 -0.230 0.000 0.783 425 L CB -0.530 41.389 42.059 -0.234 0.000 0.919 425 L HN 0.313 nan 8.230 nan 0.000 0.442 426 N N 1.680 120.278 118.700 -0.170 0.000 3.331 426 N HA 0.013 4.753 4.740 -0.000 0.000 0.303 426 N C -0.306 175.057 175.510 -0.246 0.000 1.326 426 N CA 0.061 52.980 53.050 -0.219 0.000 1.207 426 N CB 0.045 38.602 38.487 0.117 0.000 1.477 426 N HN 0.266 nan 8.380 nan 0.000 0.541 427 D N -0.325 119.888 120.400 -0.311 0.000 2.934 427 D HA -0.061 4.579 4.640 -0.000 0.000 0.237 427 D C 0.688 176.855 176.300 -0.222 0.000 1.158 427 D CA -0.462 53.424 54.000 -0.190 0.000 0.971 427 D CB -0.407 40.314 40.800 -0.132 0.000 1.123 427 D HN 0.242 nan 8.370 nan 0.000 0.467 428 Y N 0.660 120.946 120.300 -0.023 0.000 2.333 428 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 428 Y C 2.480 178.368 175.900 -0.021 0.000 1.144 428 Y CA 0.973 59.057 58.100 -0.026 0.000 1.228 428 Y CB -0.162 38.282 38.460 -0.026 0.000 0.985 428 Y HN 0.149 nan 8.280 nan 0.000 0.542 429 K N 0.753 121.214 120.400 0.101 0.000 2.057 429 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 429 K C 2.403 179.039 176.600 0.059 0.000 1.050 429 K CA 1.383 57.711 56.287 0.069 0.000 0.935 429 K CB -0.086 32.429 32.500 0.025 0.000 0.715 429 K HN 0.212 nan 8.250 nan 0.000 0.439 430 R N 0.532 121.033 120.500 0.002 0.000 2.066 430 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 430 R C 2.346 178.686 176.300 0.067 0.000 1.131 430 R CA 1.366 57.468 56.100 0.004 0.000 0.955 430 R CB -0.436 29.838 30.300 -0.045 0.000 0.851 430 R HN 0.229 nan 8.270 nan 0.000 0.432 431 L N 1.865 123.082 121.223 -0.010 0.000 1.990 431 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 431 L C 1.833 178.641 176.870 -0.104 0.000 1.072 431 L CA 2.567 57.356 54.840 -0.084 0.000 0.755 431 L CB -0.980 40.997 42.059 -0.137 0.000 0.889 431 L HN 0.323 nan 8.230 nan 0.000 0.432 432 D N -1.956 118.433 120.400 -0.019 0.000 2.116 432 D HA -0.346 4.294 4.640 -0.000 0.000 0.193 432 D C 2.188 178.528 176.300 0.067 0.000 0.998 432 D CA 1.930 55.926 54.000 -0.005 0.000 0.836 432 D CB -0.440 40.393 40.800 0.055 0.000 0.951 432 D HN 0.531 nan 8.370 nan 0.000 0.449 433 Y N 0.668 120.989 120.300 0.035 0.000 2.181 433 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 433 Y C 2.090 178.134 175.900 0.240 0.000 1.146 433 Y CA 1.557 59.752 58.100 0.159 0.000 1.164 433 Y CB -0.320 38.224 38.460 0.139 0.000 0.982 433 Y HN 0.086 nan 8.280 nan 0.000 0.515 434 I N 0.033 120.830 120.570 0.379 0.000 2.252 434 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 434 I C 2.360 178.478 176.117 0.002 0.000 1.102 434 I CA 1.580 63.036 61.300 0.261 0.000 1.385 434 I CB -0.527 37.597 38.000 0.207 0.000 1.064 434 I HN 0.350 nan 8.210 nan 0.000 0.414 435 Q N 0.442 120.127 119.800 -0.192 0.000 2.050 435 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 435 Q C 2.383 178.315 176.000 -0.114 0.000 0.980 435 Q CA 1.464 57.075 55.803 -0.320 0.000 0.840 435 Q CB -0.198 28.237 28.738 -0.505 0.000 0.898 435 Q HN 0.457 nan 8.270 nan 0.000 0.424 436 R N -0.206 120.243 120.500 -0.086 0.000 2.083 436 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 436 R C 2.023 178.226 176.300 -0.162 0.000 1.137 436 R CA 1.715 57.740 56.100 -0.124 0.000 0.951 436 R CB -0.337 29.844 30.300 -0.199 0.000 0.851 436 R HN 0.421 nan 8.270 nan 0.000 0.434 437 H N -0.023 118.986 119.070 -0.103 0.000 2.423 437 H HA -0.011 4.545 4.556 -0.000 0.000 0.297 437 H C 1.907 177.247 175.328 0.020 0.000 1.075 437 H CA 1.272 57.302 56.048 -0.030 0.000 1.342 437 H CB -0.050 29.725 29.762 0.022 0.000 1.395 437 H HN 0.168 nan 8.280 nan 0.000 0.530 438 I N 0.021 120.616 120.570 0.042 0.000 2.394 438 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 438 I C 2.503 178.837 176.117 0.362 0.000 1.136 438 I CA 0.795 62.137 61.300 0.070 0.000 1.425 438 I CB -0.258 37.693 38.000 -0.083 0.000 1.079 438 I HN 0.323 nan 8.210 nan 0.000 0.425 439 A N 1.168 124.149 122.820 0.268 0.000 1.873 439 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 439 A C 2.439 180.139 177.584 0.193 0.000 1.186 439 A CA 2.323 54.558 52.037 0.330 0.000 0.616 439 A CB -1.202 17.945 19.000 0.244 0.000 0.823 439 A HN 0.490 nan 8.150 nan 0.000 0.442 440 T N -0.915 113.694 114.554 0.091 0.000 2.849 440 T HA -0.079 4.271 4.350 -0.000 0.000 0.270 440 T C 1.769 176.530 174.700 0.101 0.000 1.066 440 T CA 1.331 63.453 62.100 0.036 0.000 1.130 440 T CB -0.526 68.314 68.868 -0.047 0.000 0.864 440 T HN 0.299 nan 8.240 nan 0.000 0.481 441 L N 0.222 121.576 121.223 0.218 0.000 2.083 441 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 441 L C 3.102 180.116 176.870 0.240 0.000 1.083 441 L CA 1.237 56.262 54.840 0.308 0.000 0.752 441 L CB -0.506 41.848 42.059 0.491 0.000 0.899 441 L HN 0.212 nan 8.230 nan 0.000 0.433 442 K N 0.855 121.354 120.400 0.165 0.000 2.097 442 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 442 K C 1.779 178.289 176.600 -0.149 0.000 1.050 442 K CA 1.432 57.594 56.287 -0.208 0.000 0.938 442 K CB 0.061 32.385 32.500 -0.292 0.000 0.718 442 K HN 0.384 nan 8.250 nan 0.000 0.442 443 E N -0.016 120.143 120.200 -0.069 0.000 2.051 443 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 443 E C 2.068 178.637 176.600 -0.050 0.000 0.991 443 E CA 1.425 57.777 56.400 -0.080 0.000 0.799 443 E CB 0.012 29.678 29.700 -0.056 0.000 0.748 443 E HN 0.197 nan 8.360 nan 0.000 0.449 444 S N 0.740 116.437 115.700 -0.005 0.000 2.382 444 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 444 S C 2.017 176.625 174.600 0.014 0.000 1.027 444 S CA 0.799 59.008 58.200 0.015 0.000 0.991 444 S CB -0.173 63.059 63.200 0.054 0.000 0.823 444 S HN 0.203 nan 8.310 nan 0.000 0.469 445 I N 1.715 122.292 120.570 0.011 0.000 2.226 445 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 445 I C 1.756 177.853 176.117 -0.034 0.000 1.100 445 I CA 1.147 62.449 61.300 0.004 0.000 1.374 445 I CB -0.432 37.550 38.000 -0.030 0.000 1.057 445 I HN 0.147 nan 8.210 nan 0.000 0.413 446 D N 0.711 121.066 120.400 -0.076 0.000 2.309 446 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 446 D C 1.872 178.141 176.300 -0.053 0.000 0.968 446 D CA 1.045 54.995 54.000 -0.083 0.000 0.882 446 D CB -0.044 40.682 40.800 -0.123 0.000 0.918 446 D HN 0.341 nan 8.370 nan 0.000 0.503 447 L N -0.855 120.346 121.223 -0.036 0.000 2.628 447 L HA 0.235 4.575 4.340 -0.000 0.000 0.229 447 L C 1.222 178.086 176.870 -0.009 0.000 1.137 447 L CA 0.103 54.929 54.840 -0.024 0.000 0.909 447 L CB 0.220 42.267 42.059 -0.020 0.000 1.137 447 L HN 0.081 nan 8.230 nan 0.000 0.470 448 G N -0.172 108.626 108.800 -0.003 0.000 2.131 448 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.223 448 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.223 448 G C 0.295 175.212 174.900 0.028 0.000 0.990 448 G CA 0.347 45.453 45.100 0.011 0.000 0.671 448 G HN 0.308 nan 8.290 nan 0.000 0.521 449 S N -0.587 115.135 115.700 0.038 0.000 2.580 449 S HA 0.437 4.907 4.470 -0.000 0.000 0.274 449 S C 0.919 175.566 174.600 0.078 0.000 1.329 449 S CA 0.130 58.365 58.200 0.058 0.000 1.036 449 S CB 0.839 64.081 63.200 0.071 0.000 0.919 449 S HN 0.388 nan 8.310 nan 0.000 0.515 450 N N 3.204 121.949 118.700 0.076 0.000 2.455 450 N HA 0.168 4.908 4.740 -0.000 0.000 0.258 450 N C -0.635 174.907 175.510 0.053 0.000 1.158 450 N CA -0.303 52.790 53.050 0.073 0.000 0.893 450 N CB -0.343 38.183 38.487 0.065 0.000 1.173 450 N HN 0.378 nan 8.380 nan 0.000 0.503 451 V N 0.616 120.594 119.914 0.107 0.000 2.843 451 V HA 0.078 4.198 4.120 -0.000 0.000 0.305 451 V C 1.149 177.263 176.094 0.033 0.000 1.065 451 V CA 0.095 62.446 62.300 0.085 0.000 1.116 451 V CB 1.425 33.411 31.823 0.272 0.000 0.968 451 V HN 0.324 nan 8.190 nan 0.000 0.487 452 Q N 1.923 121.437 119.800 -0.477 0.000 2.288 452 Q HA 0.331 4.671 4.340 -0.000 0.000 0.256 452 Q C 0.638 175.800 176.000 -1.396 0.000 0.835 452 Q CA 0.798 56.133 55.803 -0.780 0.000 0.958 452 Q CB 2.050 30.241 28.738 -0.912 0.000 1.125 452 Q HN 0.987 nan 8.270 nan 0.000 0.513 453 G N 0.067 108.138 108.800 -1.215 0.000 2.559 453 G HA2 0.431 4.391 3.960 -0.000 0.000 0.291 453 G HA3 0.431 4.391 3.960 -0.000 0.000 0.291 453 G C -2.439 172.212 174.900 -0.415 0.000 1.424 453 G CA -0.545 43.951 45.100 -1.006 0.000 0.786 453 G HN 0.003 nan 8.290 nan 0.000 0.485 454 Y N -0.146 119.767 120.300 -0.645 0.000 2.421 454 Y HA 0.761 5.311 4.550 -0.000 0.000 0.339 454 Y C -1.870 173.857 175.900 -0.289 0.000 0.996 454 Y CA -1.599 56.360 58.100 -0.236 0.000 1.046 454 Y CB 1.852 40.258 38.460 -0.090 0.000 1.226 454 Y HN 0.406 nan 8.280 nan 0.000 0.445 455 F N 4.955 124.560 119.950 -0.575 0.000 2.460 455 F HA 0.689 5.216 4.527 -0.000 0.000 0.341 455 F C 0.240 175.735 175.800 -0.509 0.000 1.130 455 F CA -0.859 56.923 58.000 -0.363 0.000 0.962 455 F CB 1.630 40.510 39.000 -0.201 0.000 1.171 455 F HN 0.720 nan 8.300 nan 0.000 0.436 456 A N 4.741 127.528 122.820 -0.055 0.000 2.492 456 A HA 0.046 4.366 4.320 -0.000 0.000 0.254 456 A C -0.425 177.270 177.584 0.185 0.000 1.091 456 A CA -0.426 51.673 52.037 0.104 0.000 0.768 456 A CB 0.133 19.294 19.000 0.269 0.000 1.028 456 A HN 0.913 nan 8.150 nan 0.000 0.498 457 W N 3.154 124.493 121.300 0.065 0.000 2.356 457 W HA 0.361 5.021 4.660 0.000 0.000 0.311 457 W C -0.542 176.079 176.519 0.170 0.000 1.328 457 W CA 0.541 57.955 57.345 0.115 0.000 1.251 457 W CB 0.405 29.969 29.460 0.172 0.000 1.280 457 W HN 0.879 nan 8.180 nan 0.000 0.524 458 S N 5.021 120.146 115.700 -0.959 0.000 3.741 458 S HA -0.212 4.258 4.470 -0.000 0.000 0.746 458 S C 0.487 174.909 174.600 -0.297 0.000 0.477 458 S CA 0.148 57.836 58.200 -0.853 0.000 1.449 458 S CB -1.315 61.479 63.200 -0.677 0.000 0.863 458 S HN 0.708 nan 8.310 nan 0.000 1.075 459 L N 2.872 123.969 121.223 -0.209 0.000 2.217 459 L HA 0.248 4.588 4.340 -0.000 0.000 0.211 459 L C 0.212 177.034 176.870 -0.079 0.000 1.107 459 L CA 1.581 56.382 54.840 -0.066 0.000 0.783 459 L CB 0.008 42.067 42.059 -0.000 0.000 0.919 459 L HN 0.633 nan 8.230 nan 0.000 0.442 460 L N -0.102 121.043 121.223 -0.130 0.000 2.388 460 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 460 L C -0.883 175.934 176.870 -0.089 0.000 0.998 460 L CA -1.085 53.701 54.840 -0.089 0.000 0.817 460 L CB 1.810 43.825 42.059 -0.074 0.000 1.338 460 L HN -0.176 nan 8.230 nan 0.000 0.414 461 D N 2.786 123.165 120.400 -0.036 0.000 2.424 461 D HA 0.237 4.877 4.640 -0.000 0.000 0.244 461 D C -0.482 175.833 176.300 0.025 0.000 1.134 461 D CA 0.421 54.425 54.000 0.007 0.000 0.881 461 D CB 0.679 41.463 40.800 -0.026 0.000 1.191 461 D HN 0.645 nan 8.370 nan 0.000 0.445 462 N N 0.342 119.087 118.700 0.074 0.000 3.344 462 N HA 0.166 4.906 4.740 -0.000 0.000 0.296 462 N C -0.961 174.567 175.510 0.030 0.000 1.571 462 N CA -0.740 52.372 53.050 0.103 0.000 0.844 462 N CB 0.549 39.003 38.487 -0.055 0.000 1.718 462 N HN 0.170 nan 8.380 nan 0.000 0.589 463 F N 1.547 121.275 119.950 -0.370 0.000 2.541 463 F HA 0.127 4.654 4.527 -0.000 0.000 0.378 463 F C 0.493 175.864 175.800 -0.715 0.000 1.068 463 F CA 0.039 57.524 58.000 -0.859 0.000 1.199 463 F CB 0.317 38.772 39.000 -0.909 0.000 1.091 463 F HN 0.277 nan 8.300 nan 0.000 0.555 464 E N 7.447 126.997 120.200 -1.084 0.000 2.464 464 E HA 0.040 4.390 4.350 -0.000 0.000 0.260 464 E C -0.031 176.079 176.600 -0.816 0.000 1.318 464 E CA -0.081 55.871 56.400 -0.748 0.000 1.571 464 E CB -0.349 29.211 29.700 -0.234 0.000 1.525 464 E HN 0.845 nan 8.360 nan 0.000 0.449 465 W N 0.196 120.926 121.300 -0.951 0.000 2.047 465 W HA -0.432 4.228 4.660 -0.000 0.000 0.283 465 W C 1.550 177.882 176.519 -0.312 0.000 1.201 465 W CA 1.103 58.072 57.345 -0.627 0.000 1.140 465 W CB -1.784 27.397 29.460 -0.466 0.000 0.885 465 W HN 0.501 nan 8.180 nan 0.000 0.538 466 F N 0.160 120.401 119.950 0.485 0.000 2.583 466 F HA 0.283 4.810 4.527 -0.000 0.000 0.297 466 F C 1.693 177.601 175.800 0.180 0.000 1.131 466 F CA 1.049 59.298 58.000 0.415 0.000 1.467 466 F CB -1.465 37.817 39.000 0.471 0.000 1.097 466 F HN 0.193 nan 8.300 nan 0.000 0.586 467 A N 0.329 122.964 122.820 -0.309 0.000 2.238 467 A HA 0.514 4.834 4.320 -0.000 0.000 0.210 467 A C 2.015 179.478 177.584 -0.201 0.000 1.179 467 A CA 0.594 52.519 52.037 -0.186 0.000 0.827 467 A CB -1.237 17.613 19.000 -0.250 0.000 0.856 467 A HN 0.868 nan 8.150 nan 0.000 0.488 468 G N -0.263 108.245 108.800 -0.487 0.000 2.591 468 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.298 468 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.298 468 G C 0.202 174.723 174.900 -0.632 0.000 1.195 468 G CA 0.713 45.477 45.100 -0.560 0.000 0.989 468 G HN 0.571 nan 8.290 nan 0.000 0.551 469 F N 2.232 122.179 119.950 -0.006 0.000 2.750 469 F HA 0.349 4.876 4.527 -0.000 0.000 0.297 469 F C 2.390 178.196 175.800 0.011 0.000 1.138 469 F CA 0.862 58.866 58.000 0.006 0.000 1.346 469 F CB 0.524 39.553 39.000 0.049 0.000 0.965 469 F HN 0.548 nan 8.300 nan 0.000 0.514 470 T N -3.396 111.226 114.554 0.113 0.000 3.118 470 T HA 0.106 4.456 4.350 -0.000 0.000 0.260 470 T C 0.492 175.238 174.700 0.078 0.000 1.139 470 T CA 0.497 62.657 62.100 0.101 0.000 1.085 470 T CB -0.128 68.792 68.868 0.086 0.000 0.934 470 T HN 0.238 nan 8.240 nan 0.000 0.518 471 E N 0.402 120.650 120.200 0.080 0.000 2.292 471 E HA 0.505 4.855 4.350 -0.000 0.000 0.272 471 E C -1.039 175.618 176.600 0.095 0.000 0.881 471 E CA -0.842 55.590 56.400 0.053 0.000 0.754 471 E CB 2.097 31.841 29.700 0.074 0.000 1.201 471 E HN 0.179 nan 8.360 nan 0.000 0.425 472 R N 2.294 122.804 120.500 0.017 0.000 2.288 472 R HA 0.273 4.613 4.340 -0.000 0.000 0.326 472 R C -0.325 175.970 176.300 -0.008 0.000 0.959 472 R CA -0.187 55.951 56.100 0.063 0.000 0.834 472 R CB 0.709 31.055 30.300 0.078 0.000 1.157 472 R HN 0.618 nan 8.270 nan 0.000 0.470 473 Y N 0.479 120.799 120.300 0.033 0.000 2.458 473 Y HA 0.193 4.743 4.550 -0.000 0.000 0.254 473 Y C 1.644 177.518 175.900 -0.043 0.000 1.120 473 Y CA -0.064 58.059 58.100 0.038 0.000 1.282 473 Y CB 0.858 39.403 38.460 0.143 0.000 1.109 473 Y HN 0.696 nan 8.280 nan 0.000 0.526 474 G N 0.728 109.572 108.800 0.073 0.000 2.594 474 G HA2 0.232 4.192 3.960 -0.000 0.000 0.243 474 G HA3 0.232 4.192 3.960 -0.000 0.000 0.243 474 G C 0.975 175.897 174.900 0.037 0.000 1.229 474 G CA -0.210 44.893 45.100 0.006 0.000 0.843 474 G HN 0.426 nan 8.290 nan 0.000 0.578 475 I N -1.700 118.887 120.570 0.028 0.000 3.783 475 I HA 0.288 4.458 4.170 -0.000 0.000 0.310 475 I C -0.172 175.976 176.117 0.051 0.000 1.274 475 I CA -0.073 61.255 61.300 0.046 0.000 1.294 475 I CB 0.098 38.134 38.000 0.061 0.000 1.051 475 I HN 0.011 nan 8.210 nan 0.000 0.435 476 V N 1.252 121.197 119.914 0.052 0.000 2.540 476 V HA 0.307 4.427 4.120 -0.000 0.000 0.302 476 V C -0.867 175.309 176.094 0.137 0.000 1.035 476 V CA -0.702 61.645 62.300 0.078 0.000 0.873 476 V CB 1.736 33.574 31.823 0.024 0.000 0.992 476 V HN 0.161 nan 8.190 nan 0.000 0.428 477 Y N 4.514 124.847 120.300 0.054 0.000 2.309 477 Y HA 0.521 5.071 4.550 -0.000 0.000 0.327 477 Y C -0.088 175.871 175.900 0.099 0.000 1.172 477 Y CA -0.125 58.018 58.100 0.072 0.000 1.280 477 Y CB 1.401 39.914 38.460 0.088 0.000 1.234 477 Y HN 0.364 nan 8.280 nan 0.000 0.512 478 V N 6.409 126.073 119.914 -0.417 0.000 2.349 478 V HA 0.124 4.244 4.120 -0.000 0.000 0.284 478 V C -0.786 174.992 176.094 -0.526 0.000 1.014 478 V CA -1.017 61.096 62.300 -0.311 0.000 0.826 478 V CB 1.217 32.922 31.823 -0.196 0.000 1.009 478 V HN 0.705 nan 8.190 nan 0.000 0.431 479 D N 4.450 124.711 120.400 -0.232 0.000 2.359 479 D HA 0.142 4.782 4.640 -0.000 0.000 0.250 479 D C 1.346 177.570 176.300 -0.126 0.000 1.264 479 D CA -0.038 53.885 54.000 -0.129 0.000 0.911 479 D CB 0.747 41.660 40.800 0.188 0.000 1.056 479 D HN 0.435 nan 8.370 nan 0.000 0.499 480 R N 2.814 123.194 120.500 -0.200 0.000 2.280 480 R HA 0.002 4.342 4.340 -0.000 0.000 0.207 480 R C 0.962 177.189 176.300 -0.121 0.000 1.043 480 R CA 0.594 56.574 56.100 -0.200 0.000 1.006 480 R CB -0.015 30.097 30.300 -0.314 0.000 0.885 480 R HN 0.509 nan 8.270 nan 0.000 0.467 481 N N 0.432 119.090 118.700 -0.071 0.000 2.422 481 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 481 N C -0.099 175.401 175.510 -0.018 0.000 1.080 481 N CA 0.123 53.150 53.050 -0.039 0.000 0.893 481 N CB 0.313 38.788 38.487 -0.019 0.000 0.973 481 N HN 0.080 nan 8.380 nan 0.000 0.456 482 N N 1.524 120.222 118.700 -0.005 0.000 2.765 482 N HA 0.127 4.867 4.740 -0.000 0.000 0.277 482 N C -0.980 174.528 175.510 -0.003 0.000 1.750 482 N CA -0.127 52.930 53.050 0.012 0.000 0.827 482 N CB 0.483 39.004 38.487 0.056 0.000 1.200 482 N HN 0.020 nan 8.380 nan 0.000 0.494 483 N N 0.351 119.035 118.700 -0.026 0.000 2.716 483 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 483 N C -0.234 175.251 175.510 -0.041 0.000 1.033 483 N CA 0.684 53.713 53.050 -0.036 0.000 0.727 483 N CB -1.610 36.856 38.487 -0.034 0.000 0.950 483 N HN 0.610 nan 8.380 nan 0.000 0.541 484 C N -1.218 118.050 119.300 -0.054 0.000 4.165 484 C HA -0.200 4.260 4.460 -0.000 0.000 0.299 484 C C 1.363 176.320 174.990 -0.056 0.000 1.445 484 C CA 1.057 60.034 59.018 -0.067 0.000 2.029 484 C CB -2.844 24.858 27.740 -0.064 0.000 1.288 484 C HN 0.719 nan 8.230 nan 0.000 0.752 485 T N -0.977 113.558 114.554 -0.031 0.000 2.930 485 T HA 0.489 4.839 4.350 -0.000 0.000 0.306 485 T C 0.051 174.684 174.700 -0.112 0.000 1.045 485 T CA -0.162 61.882 62.100 -0.093 0.000 1.134 485 T CB 0.923 69.733 68.868 -0.096 0.000 0.961 485 T HN 0.568 nan 8.240 nan 0.000 0.545 486 R N 1.381 121.741 120.500 -0.234 0.000 2.486 486 R HA 0.614 4.954 4.340 -0.000 0.000 0.286 486 R C -1.146 174.936 176.300 -0.364 0.000 0.999 486 R CA -0.546 55.460 56.100 -0.156 0.000 0.993 486 R CB 0.875 31.111 30.300 -0.108 0.000 1.084 486 R HN 0.709 nan 8.270 nan 0.000 0.487 487 Y N 0.833 121.186 120.300 0.087 0.000 2.457 487 Y HA 0.355 4.905 4.550 -0.000 0.000 0.343 487 Y C -0.106 175.828 175.900 0.058 0.000 0.994 487 Y CA -1.007 57.135 58.100 0.071 0.000 1.031 487 Y CB 1.655 40.169 38.460 0.089 0.000 1.246 487 Y HN 0.230 nan 8.280 nan 0.000 0.449 488 M N 3.856 123.546 119.600 0.149 0.000 2.219 488 M HA 0.238 4.718 4.480 -0.000 0.000 0.353 488 M C -0.244 176.095 176.300 0.066 0.000 1.304 488 M CA 0.091 55.441 55.300 0.083 0.000 1.115 488 M CB 0.551 33.175 32.600 0.040 0.000 1.664 488 M HN 0.653 nan 8.290 nan 0.000 0.459 489 K N 1.604 122.029 120.400 0.040 0.000 2.127 489 K HA 0.174 4.494 4.320 -0.000 0.000 0.240 489 K C 0.928 177.500 176.600 -0.047 0.000 1.024 489 K CA -0.893 55.380 56.287 -0.023 0.000 0.918 489 K CB 0.833 33.318 32.500 -0.025 0.000 1.108 489 K HN 0.470 nan 8.250 nan 0.000 0.485 490 E N 0.793 120.911 120.200 -0.136 0.000 2.118 490 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 490 E C 2.017 178.590 176.600 -0.045 0.000 0.992 490 E CA 1.809 58.119 56.400 -0.149 0.000 0.804 490 E CB -0.326 29.107 29.700 -0.445 0.000 0.741 490 E HN 0.690 nan 8.360 nan 0.000 0.458 491 S N 1.192 116.859 115.700 -0.054 0.000 2.359 491 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 491 S C 2.305 176.983 174.600 0.131 0.000 1.035 491 S CA 1.409 59.641 58.200 0.052 0.000 1.018 491 S CB -0.437 62.782 63.200 0.031 0.000 0.876 491 S HN 0.270 nan 8.310 nan 0.000 0.448 492 A N 2.481 125.345 122.820 0.073 0.000 1.883 492 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 492 A C 2.286 179.906 177.584 0.059 0.000 1.186 492 A CA 1.870 53.945 52.037 0.064 0.000 0.624 492 A CB -0.774 18.248 19.000 0.038 0.000 0.822 492 A HN 0.628 nan 8.150 nan 0.000 0.444 493 K N -1.970 118.466 120.400 0.059 0.000 2.063 493 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 493 K C 1.808 178.452 176.600 0.073 0.000 1.048 493 K CA 1.694 58.011 56.287 0.050 0.000 0.928 493 K CB -0.301 32.229 32.500 0.051 0.000 0.713 493 K HN 0.730 nan 8.250 nan 0.000 0.442 494 W N 1.761 123.046 121.300 -0.025 0.000 2.355 494 W HA -0.157 4.503 4.660 -0.000 0.000 0.309 494 W C 1.481 177.992 176.519 -0.013 0.000 1.206 494 W CA 1.266 58.603 57.345 -0.014 0.000 1.284 494 W CB -0.319 29.126 29.460 -0.024 0.000 1.145 494 W HN -0.064 nan 8.180 nan 0.000 0.502 495 L N 0.859 122.077 121.223 -0.008 0.000 2.127 495 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 495 L C 2.646 179.371 176.870 -0.241 0.000 1.089 495 L CA 1.901 56.601 54.840 -0.234 0.000 0.757 495 L CB -0.910 41.135 42.059 -0.023 0.000 0.899 495 L HN 0.033 nan 8.230 nan 0.000 0.434 496 K N 0.810 121.122 120.400 -0.147 0.000 2.002 496 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 496 K C 2.033 178.530 176.600 -0.173 0.000 1.048 496 K CA 2.003 58.217 56.287 -0.122 0.000 0.930 496 K CB -0.082 32.376 32.500 -0.071 0.000 0.714 496 K HN 0.500 nan 8.250 nan 0.000 0.438 497 E N -0.316 119.752 120.200 -0.221 0.000 2.204 497 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 497 E C 1.967 178.363 176.600 -0.340 0.000 0.989 497 E CA 0.846 57.103 56.400 -0.238 0.000 0.824 497 E CB -0.496 29.083 29.700 -0.201 0.000 0.756 497 E HN 0.388 nan 8.360 nan 0.000 0.477 498 F N 2.279 121.803 119.950 -0.711 0.000 2.134 498 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 498 F C 1.481 176.964 175.800 -0.528 0.000 1.097 498 F CA 2.019 59.534 58.000 -0.808 0.000 1.264 498 F CB -0.170 38.037 39.000 -1.322 0.000 1.001 498 F HN -0.044 nan 8.300 nan 0.000 0.479 499 N N -1.567 117.003 118.700 -0.216 0.000 2.446 499 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 499 N C -0.365 175.040 175.510 -0.176 0.000 1.054 499 N CA 0.818 53.763 53.050 -0.176 0.000 0.905 499 N CB 0.113 38.561 38.487 -0.066 0.000 0.973 499 N HN 0.052 nan 8.380 nan 0.000 0.448 500 T N 0.840 115.282 114.554 -0.186 0.000 3.053 500 T HA 0.652 5.002 4.350 -0.000 0.000 0.363 500 T C -0.616 173.988 174.700 -0.159 0.000 1.239 500 T CA -0.513 61.503 62.100 -0.141 0.000 1.071 500 T CB 1.131 69.936 68.868 -0.105 0.000 1.089 500 T HN 0.128 nan 8.240 nan 0.000 0.527 501 A N 0.000 122.724 122.820 -0.160 0.000 2.254 501 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 501 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 501 A CB 0.000 18.873 19.000 -0.212 0.000 0.831 501 A HN 0.000 nan 8.150 nan 0.000 0.486