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 1e4l_1_A DATA FIRST_RESID 12 DATA SEQUENCE MLSPSEIPQR DWFPSDFTFG AATSAYQIEG AWNEDGKGES NWDHFCHNHP DATA SEQUENCE ERILDGSNSD IGANSYHMYK TDVRLLKEMG MDAYRFSISW PRILPKGTKE DATA SEQUENCE GGINPDGIKY YRNLINLLLE NGIEPYVTIF HWDVPQALEE KYGGFLDKSH DATA SEQUENCE KSIVEDYTYF AKVCFDNFGD KVKNWLTFND PQTFTSFSYG TGVFAPGRcS DATA SEQUENCE PGLDcAYPTG NSLVEPYTAG HNILLAHAEA VDLYNKHYKR DDTRIGLAFD DATA SEQUENCE VMGRVPYGTS FLDKQAEERS WDINLGWFLE PVVRGDYPFS MRSLARERLP DATA SEQUENCE FFKDEQKEKL AGSYNMLGLN YYTSRFSKNI DISPNYSPVL NTDDAYASQE DATA SEQUENCE VNGPDGKPIG PPMGNPWIYM YPEGLKDLLM IMKNKYGNPP IYITENGIGD DATA SEQUENCE VDTKETPLPM EAALNDYKRL DYIQRHIATL KESIDLGSNV QGYFAWSLLD DATA SEQUENCE NFEWFAGFTE RYGIVYVDRN NNCTRYMKES AKWLKEFNTA 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 -0.004 0.000 1.140 12 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 12 M CB 0.000 32.604 32.600 0.007 0.000 1.302 13 L N 2.507 123.721 121.223 -0.016 0.000 2.367 13 L HA 0.379 4.729 4.340 0.017 0.000 0.275 13 L C 0.456 177.325 176.870 -0.001 0.000 1.129 13 L CA -0.385 54.447 54.840 -0.013 0.000 0.839 13 L CB 0.929 42.963 42.059 -0.042 0.000 1.133 13 L HN 0.548 nan 8.230 nan 0.000 0.453 14 S N 2.911 118.622 115.700 0.018 0.000 2.589 14 S HA 0.202 4.683 4.470 0.017 0.000 0.265 14 S C -1.791 172.833 174.600 0.040 0.000 1.342 14 S CA -1.079 57.138 58.200 0.027 0.000 1.005 14 S CB 0.861 64.081 63.200 0.034 0.000 0.909 14 S HN 0.421 nan 8.310 nan 0.000 0.555 15 P HA -0.147 nan 4.420 nan 0.000 0.216 15 P C 1.724 179.080 177.300 0.094 0.000 1.153 15 P CA 1.906 65.041 63.100 0.059 0.000 0.858 15 P CB -0.205 31.527 31.700 0.053 0.000 0.789 16 S N -1.177 114.587 115.700 0.107 0.000 2.481 16 S HA -0.076 4.404 4.470 0.017 0.000 0.231 16 S C 1.661 176.413 174.600 0.253 0.000 0.996 16 S CA 0.784 59.083 58.200 0.164 0.000 0.942 16 S CB -0.883 62.386 63.200 0.115 0.000 0.768 16 S HN 0.261 nan 8.310 nan 0.000 0.520 17 E N 0.475 120.789 120.200 0.190 0.000 2.385 17 E HA 0.173 4.533 4.350 0.017 0.000 0.194 17 E C -0.113 176.622 176.600 0.225 0.000 1.013 17 E CA -0.114 56.429 56.400 0.237 0.000 0.866 17 E CB 0.085 29.855 29.700 0.116 0.000 0.832 17 E HN 0.454 nan 8.360 nan 0.000 0.500 18 I N 3.246 123.865 120.570 0.083 0.000 2.598 18 I HA 0.050 4.230 4.170 0.017 0.000 0.284 18 I C -2.182 173.745 176.117 -0.318 0.000 1.140 18 I CA -2.498 58.764 61.300 -0.065 0.000 1.420 18 I CB -0.411 37.574 38.000 -0.026 0.000 1.387 18 I HN -0.251 nan 8.210 nan 0.000 0.553 19 P HA 0.088 nan 4.420 nan 0.000 0.268 19 P C -0.515 176.446 177.300 -0.564 0.000 1.205 19 P CA -0.114 62.395 63.100 -0.986 0.000 0.771 19 P CB 0.565 32.207 31.700 -0.096 0.000 0.858 20 Q N 1.955 121.005 119.800 -1.250 0.000 2.345 20 Q HA 0.264 4.614 4.340 0.017 0.000 0.268 20 Q C 0.954 176.705 176.000 -0.415 0.000 1.054 20 Q CA -0.750 54.682 55.803 -0.620 0.000 0.835 20 Q CB 1.900 30.324 28.738 -0.523 0.000 1.339 20 Q HN 0.218 nan 8.270 nan 0.000 0.447 21 R N 1.875 121.866 120.500 -0.850 0.000 2.105 21 R HA -0.171 4.179 4.340 0.017 0.000 0.239 21 R C 0.686 176.954 176.300 -0.053 0.000 1.135 21 R CA 2.389 58.002 56.100 -0.812 0.000 0.967 21 R CB -0.343 29.377 30.300 -0.966 0.000 0.861 21 R HN 0.736 nan 8.270 nan 0.000 0.442 22 D N -1.639 118.742 120.400 -0.032 0.000 2.390 22 D HA -0.143 4.507 4.640 0.017 0.000 0.235 22 D C 0.791 177.251 176.300 0.267 0.000 1.040 22 D CA 0.316 54.386 54.000 0.116 0.000 0.923 22 D CB -0.518 40.332 40.800 0.084 0.000 0.886 22 D HN 0.275 nan 8.370 nan 0.000 0.532 23 W N -0.085 121.211 121.300 -0.006 0.000 2.770 23 W HA 0.270 4.940 4.660 0.017 0.000 0.256 23 W C -0.031 176.174 176.519 -0.523 0.000 1.291 23 W CA -0.477 56.718 57.345 -0.251 0.000 1.396 23 W CB -0.359 28.905 29.460 -0.326 0.000 1.114 23 W HN -0.136 nan 8.180 nan 0.000 0.637 24 F N 0.141 120.195 119.950 0.172 0.000 2.556 24 F HA 0.464 5.002 4.527 0.017 0.000 0.327 24 F C -1.637 174.202 175.800 0.065 0.000 1.059 24 F CA -3.106 54.888 58.000 -0.011 0.000 0.953 24 F CB -0.337 38.552 39.000 -0.184 0.000 1.227 24 F HN -0.483 nan 8.300 nan 0.000 0.478 25 P HA 0.029 nan 4.420 nan 0.000 0.270 25 P C 0.522 177.988 177.300 0.277 0.000 1.227 25 P CA 0.151 63.386 63.100 0.224 0.000 0.788 25 P CB 0.540 32.380 31.700 0.233 0.000 0.926 26 S N 0.037 115.855 115.700 0.196 0.000 2.423 26 S HA -0.157 4.323 4.470 0.017 0.000 0.231 26 S C 1.202 175.919 174.600 0.196 0.000 1.014 26 S CA 1.273 59.578 58.200 0.176 0.000 0.965 26 S CB -0.814 62.455 63.200 0.115 0.000 0.785 26 S HN 0.609 nan 8.310 nan 0.000 0.495 27 D N -0.018 120.503 120.400 0.202 0.000 2.340 27 D HA 0.069 4.719 4.640 0.017 0.000 0.220 27 D C 0.211 176.637 176.300 0.211 0.000 1.039 27 D CA -0.539 53.571 54.000 0.182 0.000 0.866 27 D CB -0.688 40.202 40.800 0.151 0.000 0.913 27 D HN 0.395 nan 8.370 nan 0.000 0.523 28 F N 1.921 121.940 119.950 0.114 0.000 2.553 28 F HA 0.213 4.751 4.527 0.018 0.000 0.356 28 F C 0.457 176.240 175.800 -0.029 0.000 1.142 28 F CA 0.317 58.342 58.000 0.041 0.000 1.322 28 F CB 0.858 39.912 39.000 0.090 0.000 1.126 28 F HN -0.297 nan 8.300 nan 0.000 0.599 29 T N 6.378 120.559 114.554 -0.623 0.000 2.794 29 T HA 0.476 4.836 4.350 0.017 0.000 0.280 29 T C -1.124 173.124 174.700 -0.753 0.000 0.987 29 T CA -0.165 61.667 62.100 -0.446 0.000 0.993 29 T CB 0.377 69.076 68.868 -0.282 0.000 0.939 29 T HN 0.250 nan 8.240 nan 0.000 0.449 30 F N 1.585 121.409 119.950 -0.210 0.000 2.507 30 F HA 0.745 5.282 4.527 0.017 0.000 0.325 30 F C 0.764 176.362 175.800 -0.336 0.000 1.116 30 F CA -0.311 57.577 58.000 -0.186 0.000 0.930 30 F CB 2.256 41.291 39.000 0.058 0.000 1.146 30 F HN 0.786 nan 8.300 nan 0.000 0.447 31 G N 0.598 109.192 108.800 -0.343 0.000 2.706 31 G HA2 0.798 4.768 3.960 0.017 0.000 0.307 31 G HA3 0.798 4.768 3.960 0.017 0.000 0.307 31 G C -2.115 172.806 174.900 0.036 0.000 1.307 31 G CA -0.463 44.489 45.100 -0.246 0.000 0.790 31 G HN 0.840 nan 8.290 nan 0.000 0.503 32 A N -1.613 121.390 122.820 0.305 0.000 2.479 32 A HA 1.058 5.388 4.320 0.017 0.000 0.296 32 A C -0.312 177.547 177.584 0.457 0.000 1.121 32 A CA 0.080 52.310 52.037 0.322 0.000 0.743 32 A CB 1.565 20.689 19.000 0.208 0.000 1.323 32 A HN 2.358 nan 8.150 nan 0.000 0.415 33 A N -0.307 122.663 122.820 0.251 0.000 2.566 33 A HA 1.005 5.335 4.320 0.017 0.000 0.292 33 A C -0.237 177.248 177.584 -0.164 0.000 1.112 33 A CA 0.081 52.193 52.037 0.125 0.000 0.707 33 A CB 1.426 20.571 19.000 0.242 0.000 1.302 33 A HN 2.349 nan 8.150 nan 0.000 0.409 34 T N -2.024 112.472 114.554 -0.097 0.000 2.711 34 T HA 0.794 5.154 4.350 0.017 0.000 0.302 34 T C -0.444 174.297 174.700 0.069 0.000 1.373 34 T CA 0.039 62.004 62.100 -0.226 0.000 1.000 34 T CB 0.974 69.800 68.868 -0.070 0.000 1.483 34 T HN 2.148 nan 8.240 nan 0.000 0.499 35 S N -0.400 115.298 115.700 -0.003 0.000 2.570 35 S HA 0.769 5.249 4.470 0.017 0.000 0.286 35 S C 1.445 175.998 174.600 -0.079 0.000 1.099 35 S CA -0.276 57.819 58.200 -0.175 0.000 0.913 35 S CB 1.444 64.139 63.200 -0.842 0.000 1.085 35 S HN 1.540 nan 8.310 nan 0.000 0.480 36 A N 1.780 124.612 122.820 0.021 0.000 1.849 36 A HA -0.098 4.233 4.320 0.017 0.000 0.217 36 A C 1.865 179.491 177.584 0.069 0.000 1.202 36 A CA 2.117 54.239 52.037 0.141 0.000 0.629 36 A CB -1.759 17.393 19.000 0.254 0.000 0.834 36 A HN 1.192 nan 8.150 nan 0.000 0.447 37 Y N 0.746 121.020 120.300 -0.044 0.000 2.256 37 Y HA -0.213 4.347 4.550 0.016 0.000 0.288 37 Y C 2.478 178.206 175.900 -0.287 0.000 1.155 37 Y CA 2.172 60.202 58.100 -0.116 0.000 1.203 37 Y CB -0.324 38.093 38.460 -0.072 0.000 0.980 37 Y HN 0.494 nan 8.280 nan 0.000 0.530 38 Q N -0.599 118.935 119.800 -0.444 0.000 2.230 38 Q HA -0.032 4.318 4.340 0.017 0.000 0.202 38 Q C 1.983 177.809 176.000 -0.291 0.000 0.963 38 Q CA 1.713 57.219 55.803 -0.496 0.000 0.866 38 Q CB 0.082 28.538 28.738 -0.469 0.000 0.931 38 Q HN 0.780 nan 8.270 nan 0.000 0.452 39 I N -4.221 116.239 120.570 -0.185 0.000 4.338 39 I HA 0.137 4.317 4.170 0.017 0.000 0.315 39 I C 1.473 177.567 176.117 -0.038 0.000 1.262 39 I CA -0.022 61.229 61.300 -0.082 0.000 1.298 39 I CB 0.138 38.121 38.000 -0.028 0.000 1.257 39 I HN -0.114 nan 8.210 nan 0.000 0.444 40 E N 2.588 122.771 120.200 -0.028 0.000 2.038 40 E HA 0.074 4.434 4.350 0.017 0.000 0.195 40 E C 1.515 178.091 176.600 -0.040 0.000 1.000 40 E CA 1.357 57.756 56.400 -0.002 0.000 0.803 40 E CB -0.397 29.312 29.700 0.014 0.000 0.750 40 E HN 0.696 nan 8.360 nan 0.000 0.448 41 G N 0.350 109.102 108.800 -0.081 0.000 2.553 41 G HA2 -0.200 3.770 3.960 0.017 0.000 0.242 41 G HA3 -0.200 3.770 3.960 0.017 0.000 0.242 41 G C 0.323 175.196 174.900 -0.046 0.000 1.277 41 G CA 0.181 45.265 45.100 -0.027 0.000 0.910 41 G HN 1.047 nan 8.290 nan 0.000 0.576 42 A N -1.251 121.565 122.820 -0.007 0.000 2.596 42 A HA -0.170 4.160 4.320 0.017 0.000 0.300 42 A C 1.447 178.905 177.584 -0.210 0.000 1.495 42 A CA 2.034 53.970 52.037 -0.168 0.000 0.769 42 A CB -2.123 16.554 19.000 -0.539 0.000 1.047 42 A HN 2.416 nan 8.150 nan 0.000 0.436 43 W N 0.651 121.887 121.300 -0.106 0.000 2.364 43 W HA -0.137 4.535 4.660 0.020 0.000 0.281 43 W C 0.575 177.084 176.519 -0.016 0.000 1.219 43 W CA 1.398 58.729 57.345 -0.024 0.000 1.220 43 W CB -0.747 28.771 29.460 0.096 0.000 1.127 43 W HN 1.044 nan 8.180 nan 0.000 0.556 44 N N 0.203 118.271 118.700 -1.052 0.000 2.517 44 N HA 0.116 4.867 4.740 0.017 0.000 0.285 44 N C -0.861 174.311 175.510 -0.563 0.000 1.528 44 N CA -0.237 52.203 53.050 -1.017 0.000 0.892 44 N CB -0.568 36.871 38.487 -1.747 0.000 1.356 44 N HN 0.185 nan 8.380 nan 0.000 0.495 45 E N 0.165 120.106 120.200 -0.432 0.000 2.222 45 E HA 0.261 4.621 4.350 0.017 0.000 0.267 45 E C -0.713 175.737 176.600 -0.251 0.000 0.963 45 E CA -0.847 55.377 56.400 -0.292 0.000 0.837 45 E CB 0.867 30.421 29.700 -0.243 0.000 1.183 45 E HN 0.047 nan 8.360 nan 0.000 0.403 46 D N 1.086 121.413 120.400 -0.121 0.000 2.692 46 D HA -0.209 4.441 4.640 0.017 0.000 0.233 46 D C 0.797 177.062 176.300 -0.059 0.000 1.172 46 D CA 1.507 55.477 54.000 -0.050 0.000 0.636 46 D CB -1.426 39.391 40.800 0.029 0.000 1.028 46 D HN 0.964 nan 8.370 nan 0.000 0.419 47 G N -0.065 108.688 108.800 -0.078 0.000 2.168 47 G HA2 -0.414 3.556 3.960 0.017 0.000 0.263 47 G HA3 -0.414 3.556 3.960 0.017 0.000 0.263 47 G C 0.377 175.244 174.900 -0.055 0.000 0.977 47 G CA 0.766 45.833 45.100 -0.055 0.000 0.659 47 G HN 0.681 nan 8.290 nan 0.000 0.533 48 K N 1.030 121.369 120.400 -0.102 0.000 2.412 48 K HA 0.439 4.769 4.320 0.017 0.000 0.281 48 K C 1.178 177.751 176.600 -0.046 0.000 1.027 48 K CA 0.222 56.468 56.287 -0.068 0.000 0.989 48 K CB 0.004 32.428 32.500 -0.128 0.000 0.935 48 K HN 0.321 nan 8.250 nan 0.000 0.475 49 G N 2.944 111.749 108.800 0.009 0.000 2.572 49 G HA2 0.017 3.988 3.960 0.017 0.000 0.261 49 G HA3 0.017 3.988 3.960 0.017 0.000 0.261 49 G C -0.752 174.197 174.900 0.081 0.000 1.197 49 G CA -0.533 44.580 45.100 0.020 0.000 0.870 49 G HN 0.817 nan 8.290 nan 0.000 0.548 50 E N -0.583 119.688 120.200 0.118 0.000 2.373 50 E HA 0.303 4.663 4.350 0.017 0.000 0.267 50 E C 0.458 177.144 176.600 0.144 0.000 1.032 50 E CA -0.223 56.319 56.400 0.237 0.000 0.889 50 E CB 0.546 30.414 29.700 0.280 0.000 0.984 50 E HN 0.475 nan 8.360 nan 0.000 0.425 51 S N 2.033 117.843 115.700 0.185 0.000 2.704 51 S HA 0.143 4.623 4.470 0.017 0.000 0.305 51 S C 0.908 175.563 174.600 0.091 0.000 1.107 51 S CA -0.161 58.110 58.200 0.118 0.000 0.993 51 S CB 1.098 64.404 63.200 0.177 0.000 1.110 51 S HN 0.774 nan 8.310 nan 0.000 0.534 52 N N -0.042 118.695 118.700 0.062 0.000 2.137 52 N HA -0.196 4.554 4.740 0.017 0.000 0.190 52 N C 1.137 176.597 175.510 -0.083 0.000 1.017 52 N CA 1.215 54.258 53.050 -0.010 0.000 0.859 52 N CB -0.410 38.067 38.487 -0.017 0.000 1.002 52 N HN 0.720 nan 8.380 nan 0.000 0.428 53 W N 1.345 122.604 121.300 -0.068 0.000 2.418 53 W HA 0.027 4.697 4.660 0.016 0.000 0.292 53 W C 1.921 178.255 176.519 -0.308 0.000 1.213 53 W CA 0.523 57.724 57.345 -0.239 0.000 1.283 53 W CB -0.011 28.998 29.460 -0.750 0.000 1.119 53 W HN 0.060 nan 8.180 nan 0.000 0.542 54 D N -1.325 119.018 120.400 -0.095 0.000 2.097 54 D HA -0.229 4.422 4.640 0.017 0.000 0.195 54 D C 1.675 177.766 176.300 -0.349 0.000 0.989 54 D CA 1.759 55.586 54.000 -0.289 0.000 0.827 54 D CB -0.641 40.196 40.800 0.061 0.000 0.966 54 D HN 0.222 nan 8.370 nan 0.000 0.456 55 H N -0.443 118.566 119.070 -0.101 0.000 2.293 55 H HA -0.128 4.438 4.556 0.017 0.000 0.300 55 H C 1.863 177.219 175.328 0.046 0.000 1.082 55 H CA 1.502 57.552 56.048 0.004 0.000 1.308 55 H CB -0.442 29.343 29.762 0.039 0.000 1.375 55 H HN 0.035 nan 8.280 nan 0.000 0.495 56 F N 0.307 120.223 119.950 -0.057 0.000 2.095 56 F HA -0.240 4.297 4.527 0.016 0.000 0.298 56 F C 2.456 178.255 175.800 -0.002 0.000 1.104 56 F CA 1.553 59.520 58.000 -0.056 0.000 1.232 56 F CB -0.991 37.816 39.000 -0.321 0.000 0.987 56 F HN 0.286 nan 8.300 nan 0.000 0.475 57 C N -0.243 119.017 119.300 -0.067 0.000 2.429 57 C HA -0.183 4.287 4.460 0.017 0.000 0.277 57 C C 2.671 177.588 174.990 -0.122 0.000 1.262 57 C CA 1.495 60.455 59.018 -0.097 0.000 1.733 57 C CB -1.773 25.954 27.740 -0.022 0.000 2.010 57 C HN 0.551 nan 8.230 nan 0.000 0.483 58 H N 0.150 119.119 119.070 -0.169 0.000 2.395 58 H HA -0.051 4.514 4.556 0.016 0.000 0.299 58 H C 1.846 177.024 175.328 -0.251 0.000 1.070 58 H CA 1.052 56.968 56.048 -0.219 0.000 1.356 58 H CB 0.020 29.627 29.762 -0.258 0.000 1.401 58 H HN 0.507 nan 8.280 nan 0.000 0.524 59 N N -0.152 118.421 118.700 -0.211 0.000 2.405 59 N HA -0.046 4.704 4.740 0.017 0.000 0.175 59 N C 0.032 175.128 175.510 -0.691 0.000 1.051 59 N CA 0.701 53.504 53.050 -0.412 0.000 0.899 59 N CB 0.594 38.794 38.487 -0.478 0.000 1.000 59 N HN 0.462 nan 8.380 nan 0.000 0.451 60 H N 0.200 119.110 119.070 -0.266 0.000 2.535 60 H HA 0.203 4.769 4.556 0.017 0.000 0.232 60 H C -1.583 173.547 175.328 -0.330 0.000 1.405 60 H CA -1.162 54.688 56.048 -0.329 0.000 1.224 60 H CB 1.304 30.774 29.762 -0.488 0.000 1.763 60 H HN 0.132 nan 8.280 nan 0.000 0.529 61 P HA -0.190 nan 4.420 nan 0.000 0.221 61 P C 1.406 178.699 177.300 -0.011 0.000 1.145 61 P CA 1.124 64.195 63.100 -0.048 0.000 0.795 61 P CB 0.401 32.090 31.700 -0.018 0.000 0.775 62 E N 0.341 120.527 120.200 -0.024 0.000 2.338 62 E HA -0.149 4.212 4.350 0.017 0.000 0.197 62 E C 1.346 177.958 176.600 0.021 0.000 1.007 62 E CA 0.731 57.136 56.400 0.007 0.000 0.849 62 E CB -0.504 29.198 29.700 0.002 0.000 0.774 62 E HN 0.165 nan 8.360 nan 0.000 0.506 63 R N 0.682 121.173 120.500 -0.015 0.000 2.334 63 R HA 0.269 4.619 4.340 0.017 0.000 0.220 63 R C 0.163 176.570 176.300 0.178 0.000 0.917 63 R CA -0.130 55.994 56.100 0.040 0.000 1.073 63 R CB 0.275 30.561 30.300 -0.023 0.000 1.056 63 R HN 0.173 nan 8.270 nan 0.000 0.506 64 I N 1.504 122.175 120.570 0.169 0.000 2.378 64 I HA 0.022 4.202 4.170 0.017 0.000 0.291 64 I C 1.569 177.817 176.117 0.218 0.000 0.992 64 I CA -1.032 60.437 61.300 0.282 0.000 1.154 64 I CB 1.455 39.638 38.000 0.305 0.000 1.315 64 I HN -0.081 nan 8.210 nan 0.000 0.448 65 L N 5.601 126.974 121.223 0.250 0.000 2.034 65 L HA -0.242 4.108 4.340 0.017 0.000 0.217 65 L C 1.507 178.468 176.870 0.151 0.000 1.077 65 L CA 2.221 57.179 54.840 0.196 0.000 0.769 65 L CB -0.498 41.694 42.059 0.222 0.000 0.890 65 L HN 0.796 nan 8.230 nan 0.000 0.435 66 D N -2.000 118.495 120.400 0.158 0.000 2.424 66 D HA 0.201 4.851 4.640 0.017 0.000 0.220 66 D C 1.355 177.749 176.300 0.157 0.000 1.150 66 D CA 0.405 54.494 54.000 0.150 0.000 0.831 66 D CB -0.604 40.296 40.800 0.167 0.000 0.981 66 D HN 0.405 nan 8.370 nan 0.000 0.500 67 G N 0.645 109.538 108.800 0.156 0.000 2.258 67 G HA2 -0.301 3.669 3.960 0.017 0.000 0.274 67 G HA3 -0.301 3.669 3.960 0.017 0.000 0.274 67 G C 0.460 175.464 174.900 0.173 0.000 1.021 67 G CA 0.845 46.027 45.100 0.138 0.000 0.798 67 G HN 0.774 nan 8.290 nan 0.000 0.507 68 S N -0.857 115.002 115.700 0.265 0.000 2.719 68 S HA 0.825 5.305 4.470 0.017 0.000 0.285 68 S C 0.027 174.817 174.600 0.317 0.000 1.137 68 S CA 0.158 58.556 58.200 0.330 0.000 1.012 68 S CB 1.865 65.379 63.200 0.523 0.000 1.134 68 S HN 1.455 nan 8.310 nan 0.000 0.544 69 N N -1.736 117.051 118.700 0.145 0.000 2.972 69 N HA 0.423 5.173 4.740 0.017 0.000 0.262 69 N C -1.145 173.958 175.510 -0.679 0.000 1.478 69 N CA -0.850 52.026 53.050 -0.290 0.000 0.841 69 N CB 1.377 39.791 38.487 -0.122 0.000 1.512 69 N HN 0.456 nan 8.380 nan 0.000 0.548 70 S N -1.062 114.029 115.700 -1.016 0.000 2.484 70 S HA 0.199 4.679 4.470 0.017 0.000 0.242 70 S C -0.314 174.007 174.600 -0.465 0.000 1.158 70 S CA -0.528 57.104 58.200 -0.946 0.000 1.162 70 S CB -0.850 61.280 63.200 -1.783 0.000 0.850 70 S HN 0.473 nan 8.310 nan 0.000 0.477 71 D N 1.431 121.704 120.400 -0.210 0.000 2.221 71 D HA -0.041 4.609 4.640 0.017 0.000 0.204 71 D C 1.337 177.706 176.300 0.116 0.000 0.982 71 D CA 1.286 55.285 54.000 -0.000 0.000 0.857 71 D CB 0.188 40.999 40.800 0.018 0.000 0.934 71 D HN 0.540 nan 8.370 nan 0.000 0.475 72 I N -1.719 118.871 120.570 0.035 0.000 3.971 72 I HA 0.166 4.346 4.170 0.017 0.000 0.303 72 I C 1.825 177.953 176.117 0.019 0.000 1.233 72 I CA 0.392 61.722 61.300 0.050 0.000 1.346 72 I CB 0.105 38.131 38.000 0.044 0.000 1.273 72 I HN 0.075 nan 8.210 nan 0.000 0.448 73 G N 2.103 110.936 108.800 0.055 0.000 2.634 73 G HA2 -0.425 3.545 3.960 0.017 0.000 0.318 73 G HA3 -0.425 3.545 3.960 0.017 0.000 0.318 73 G C 0.842 175.803 174.900 0.102 0.000 1.207 73 G CA 0.641 45.796 45.100 0.092 0.000 0.987 73 G HN 0.570 nan 8.290 nan 0.000 0.547 74 A N 0.246 123.083 122.820 0.030 0.000 2.503 74 A HA 0.592 4.922 4.320 0.017 0.000 0.263 74 A C 1.092 178.685 177.584 0.015 0.000 1.258 74 A CA 1.486 53.528 52.037 0.008 0.000 0.936 74 A CB -0.478 18.518 19.000 -0.006 0.000 1.070 74 A HN 1.827 nan 8.150 nan 0.000 0.522 75 N N -0.340 118.380 118.700 0.033 0.000 2.721 75 N HA -0.200 4.550 4.740 0.017 0.000 0.249 75 N C 0.612 176.174 175.510 0.086 0.000 1.072 75 N CA 0.454 53.550 53.050 0.077 0.000 0.710 75 N CB -0.742 37.802 38.487 0.095 0.000 0.993 75 N HN 0.366 nan 8.380 nan 0.000 0.547 76 S N -0.655 115.087 115.700 0.070 0.000 2.507 76 S HA -0.125 4.355 4.470 0.017 0.000 0.235 76 S C 1.121 175.809 174.600 0.146 0.000 0.988 76 S CA 0.591 58.861 58.200 0.117 0.000 0.944 76 S CB -0.165 63.115 63.200 0.133 0.000 0.762 76 S HN 0.565 nan 8.310 nan 0.000 0.526 77 Y N 2.064 122.246 120.300 -0.196 0.000 2.181 77 Y HA -0.178 4.381 4.550 0.014 0.000 0.288 77 Y C 2.215 177.893 175.900 -0.371 0.000 1.146 77 Y CA 1.746 59.454 58.100 -0.652 0.000 1.164 77 Y CB -0.255 37.705 38.460 -0.834 0.000 0.982 77 Y HN 0.380 nan 8.280 nan 0.000 0.515 78 H N -1.431 117.635 119.070 -0.006 0.000 2.547 78 H HA 0.204 4.770 4.556 0.017 0.000 0.272 78 H C 1.244 176.603 175.328 0.052 0.000 0.971 78 H CA 1.061 57.103 56.048 -0.011 0.000 1.245 78 H CB 0.114 29.891 29.762 0.024 0.000 1.440 78 H HN 0.416 nan 8.280 nan 0.000 0.540 79 M N 0.960 120.660 119.600 0.167 0.000 2.475 79 M HA 0.061 4.551 4.480 0.017 0.000 0.283 79 M C 1.199 177.505 176.300 0.010 0.000 1.165 79 M CA -0.345 54.986 55.300 0.051 0.000 0.976 79 M CB 0.150 32.762 32.600 0.019 0.000 1.428 79 M HN 0.135 nan 8.290 nan 0.000 0.495 80 Y N 0.436 120.732 120.300 -0.007 0.000 2.241 80 Y HA -0.143 4.418 4.550 0.019 0.000 0.286 80 Y C 1.767 177.604 175.900 -0.106 0.000 1.166 80 Y CA 1.234 59.307 58.100 -0.045 0.000 1.203 80 Y CB -0.916 37.515 38.460 -0.047 0.000 0.977 80 Y HN 0.088 nan 8.280 nan 0.000 0.529 81 K N -0.250 119.595 120.400 -0.925 0.000 2.063 81 K HA -0.164 4.166 4.320 0.017 0.000 0.208 81 K C 2.329 178.716 176.600 -0.355 0.000 1.048 81 K CA 1.823 57.681 56.287 -0.715 0.000 0.928 81 K CB -0.467 31.643 32.500 -0.651 0.000 0.713 81 K HN 0.438 nan 8.250 nan 0.000 0.442 82 T N 1.070 115.465 114.554 -0.266 0.000 2.951 82 T HA -0.097 4.263 4.350 0.017 0.000 0.268 82 T C 1.153 175.743 174.700 -0.183 0.000 1.073 82 T CA 1.173 63.157 62.100 -0.193 0.000 1.134 82 T CB -0.121 68.652 68.868 -0.158 0.000 0.884 82 T HN 0.120 nan 8.240 nan 0.000 0.479 83 D N 0.749 121.040 120.400 -0.182 0.000 2.097 83 D HA -0.058 4.592 4.640 0.017 0.000 0.195 83 D C 2.234 178.362 176.300 -0.286 0.000 0.989 83 D CA 0.853 54.727 54.000 -0.209 0.000 0.827 83 D CB -0.554 40.142 40.800 -0.173 0.000 0.966 83 D HN 0.293 nan 8.370 nan 0.000 0.456 84 V N 1.882 121.637 119.914 -0.265 0.000 2.295 84 V HA -0.272 3.858 4.120 0.017 0.000 0.246 84 V C 2.617 178.598 176.094 -0.189 0.000 1.049 84 V CA 2.107 64.261 62.300 -0.242 0.000 1.024 84 V CB -0.607 31.108 31.823 -0.181 0.000 0.648 84 V HN 0.256 nan 8.190 nan 0.000 0.447 85 R N 0.170 120.565 120.500 -0.174 0.000 2.091 85 R HA -0.168 4.182 4.340 0.017 0.000 0.238 85 R C 2.229 178.453 176.300 -0.126 0.000 1.136 85 R CA 1.751 57.768 56.100 -0.137 0.000 0.959 85 R CB -0.624 29.595 30.300 -0.135 0.000 0.856 85 R HN 0.310 nan 8.270 nan 0.000 0.437 86 L N 1.245 122.383 121.223 -0.141 0.000 2.012 86 L HA -0.128 4.222 4.340 0.017 0.000 0.210 86 L C 2.591 179.392 176.870 -0.115 0.000 1.073 86 L CA 1.636 56.404 54.840 -0.120 0.000 0.748 86 L CB -1.114 40.870 42.059 -0.125 0.000 0.891 86 L HN 0.327 nan 8.230 nan 0.000 0.431 87 L N -0.509 120.618 121.223 -0.160 0.000 2.042 87 L HA -0.255 4.095 4.340 0.017 0.000 0.210 87 L C 2.614 179.435 176.870 -0.083 0.000 1.076 87 L CA 1.236 55.993 54.840 -0.138 0.000 0.749 87 L CB -0.515 41.409 42.059 -0.225 0.000 0.893 87 L HN 0.201 nan 8.230 nan 0.000 0.432 88 K N 0.188 120.536 120.400 -0.087 0.000 2.025 88 K HA -0.168 4.162 4.320 0.017 0.000 0.207 88 K C 2.025 178.592 176.600 -0.054 0.000 1.049 88 K CA 1.330 57.581 56.287 -0.060 0.000 0.933 88 K CB -0.154 32.307 32.500 -0.064 0.000 0.714 88 K HN 0.108 nan 8.250 nan 0.000 0.438 89 E N 0.177 120.340 120.200 -0.063 0.000 2.097 89 E HA -0.208 4.152 4.350 0.017 0.000 0.196 89 E C 1.878 178.446 176.600 -0.052 0.000 1.000 89 E CA 1.598 57.964 56.400 -0.056 0.000 0.804 89 E CB -0.194 29.471 29.700 -0.058 0.000 0.740 89 E HN 0.470 nan 8.360 nan 0.000 0.454 90 M N -0.860 118.709 119.600 -0.051 0.000 2.659 90 M HA 0.053 4.543 4.480 0.017 0.000 0.243 90 M C 1.062 177.335 176.300 -0.045 0.000 1.111 90 M CA 0.722 55.993 55.300 -0.048 0.000 1.070 90 M CB 0.259 32.838 32.600 -0.035 0.000 1.525 90 M HN 0.188 nan 8.290 nan 0.000 0.517 91 G N 1.207 109.985 108.800 -0.038 0.000 2.198 91 G HA2 -0.229 3.742 3.960 0.017 0.000 0.260 91 G HA3 -0.229 3.742 3.960 0.017 0.000 0.260 91 G C 0.126 175.029 174.900 0.005 0.000 1.025 91 G CA -0.201 44.883 45.100 -0.026 0.000 0.769 91 G HN 0.298 nan 8.290 nan 0.000 0.507 92 M N 0.548 120.156 119.600 0.013 0.000 2.249 92 M HA 0.133 4.623 4.480 0.017 0.000 0.340 92 M C 1.281 177.616 176.300 0.057 0.000 1.166 92 M CA 0.198 55.526 55.300 0.047 0.000 1.115 92 M CB 0.215 32.842 32.600 0.045 0.000 1.606 92 M HN 0.164 nan 8.290 nan 0.000 0.448 93 D N 1.259 121.699 120.400 0.068 0.000 2.213 93 D HA 0.168 4.818 4.640 0.017 0.000 0.205 93 D C 0.393 176.742 176.300 0.081 0.000 0.961 93 D CA 0.826 54.866 54.000 0.067 0.000 0.853 93 D CB 0.492 41.330 40.800 0.062 0.000 0.967 93 D HN 0.637 nan 8.370 nan 0.000 0.496 94 A N -0.465 122.389 122.820 0.057 0.000 2.569 94 A HA 0.538 4.868 4.320 0.017 0.000 0.290 94 A C -1.962 175.836 177.584 0.357 0.000 1.136 94 A CA -0.570 51.586 52.037 0.198 0.000 0.710 94 A CB 1.961 21.050 19.000 0.149 0.000 1.303 94 A HN 0.040 nan 8.150 nan 0.000 0.413 95 Y N 0.502 120.992 120.300 0.316 0.000 2.361 95 Y HA 0.613 5.172 4.550 0.016 0.000 0.328 95 Y C -0.392 175.700 175.900 0.320 0.000 1.044 95 Y CA -0.833 57.455 58.100 0.314 0.000 1.085 95 Y CB 1.465 40.062 38.460 0.230 0.000 1.194 95 Y HN 0.791 nan 8.280 nan 0.000 0.438 96 R N 7.318 127.728 120.500 -0.150 0.000 2.229 96 R HA 0.602 4.953 4.340 0.017 0.000 0.332 96 R C -1.712 174.237 176.300 -0.586 0.000 0.989 96 R CA -0.353 55.468 56.100 -0.465 0.000 0.842 96 R CB 0.397 30.277 30.300 -0.699 0.000 1.119 96 R HN 0.570 nan 8.270 nan 0.000 0.456 97 F N 0.829 120.407 119.950 -0.620 0.000 2.650 97 F HA 0.673 5.208 4.527 0.015 0.000 0.320 97 F C -0.964 174.677 175.800 -0.265 0.000 1.091 97 F CA -1.116 56.600 58.000 -0.475 0.000 0.962 97 F CB 1.385 40.072 39.000 -0.523 0.000 1.363 97 F HN 0.416 nan 8.300 nan 0.000 0.482 98 S N 0.838 116.535 115.700 -0.005 0.000 2.648 98 S HA 0.787 5.267 4.470 0.017 0.000 0.305 98 S C -0.988 173.630 174.600 0.030 0.000 1.094 98 S CA -0.789 57.355 58.200 -0.093 0.000 0.983 98 S CB 1.615 64.802 63.200 -0.023 0.000 1.101 98 S HN 0.718 nan 8.310 nan 0.000 0.514 99 I N 2.146 122.651 120.570 -0.110 0.000 2.336 99 I HA 0.287 4.468 4.170 0.017 0.000 0.292 99 I C 0.399 176.603 176.117 0.144 0.000 0.991 99 I CA -0.475 60.660 61.300 -0.274 0.000 1.227 99 I CB 1.866 39.649 38.000 -0.361 0.000 1.366 99 I HN 0.775 nan 8.210 nan 0.000 0.466 100 S N 6.814 122.685 115.700 0.285 0.000 2.414 100 S HA -0.020 4.460 4.470 0.017 0.000 0.290 100 S C 0.921 175.719 174.600 0.330 0.000 1.160 100 S CA -0.358 58.062 58.200 0.366 0.000 1.069 100 S CB 0.144 63.586 63.200 0.404 0.000 1.012 100 S HN 0.700 nan 8.310 nan 0.000 0.510 101 W N 7.590 128.857 121.300 -0.054 0.000 2.302 101 W HA -0.074 4.594 4.660 0.014 0.000 0.320 101 W C -1.225 175.108 176.519 -0.309 0.000 1.241 101 W CA 1.670 58.598 57.345 -0.695 0.000 1.264 101 W CB -1.789 27.272 29.460 -0.665 0.000 1.154 101 W HN 0.637 nan 8.180 nan 0.000 0.483 102 P HA -0.178 nan 4.420 nan 0.000 0.225 102 P C 1.625 178.999 177.300 0.124 0.000 1.148 102 P CA 1.726 64.864 63.100 0.064 0.000 0.779 102 P CB -0.366 31.362 31.700 0.047 0.000 0.780 103 R N -0.465 120.152 120.500 0.195 0.000 2.119 103 R HA 0.008 4.358 4.340 0.017 0.000 0.222 103 R C 2.054 178.504 176.300 0.250 0.000 1.088 103 R CA 0.664 56.883 56.100 0.199 0.000 0.984 103 R CB -0.169 30.293 30.300 0.270 0.000 0.884 103 R HN 0.051 nan 8.270 nan 0.000 0.447 104 I N 0.568 121.322 120.570 0.305 0.000 2.339 104 I HA -0.031 4.149 4.170 0.017 0.000 0.245 104 I C 0.731 176.991 176.117 0.239 0.000 1.096 104 I CA 0.986 62.475 61.300 0.315 0.000 1.408 104 I CB -0.196 38.044 38.000 0.400 0.000 1.092 104 I HN 0.078 nan 8.210 nan 0.000 0.423 105 L N 1.532 122.894 121.223 0.231 0.000 2.433 105 L HA 0.261 4.611 4.340 0.017 0.000 0.256 105 L C -1.688 175.256 176.870 0.123 0.000 1.063 105 L CA -1.306 53.663 54.840 0.215 0.000 0.922 105 L CB 1.499 43.756 42.059 0.331 0.000 1.238 105 L HN -0.131 nan 8.230 nan 0.000 0.466 106 P HA -0.205 nan 4.420 nan 0.000 0.217 106 P C 0.758 178.056 177.300 -0.004 0.000 1.151 106 P CA 1.552 64.672 63.100 0.035 0.000 0.849 106 P CB 0.198 31.916 31.700 0.031 0.000 0.787 107 K N -2.224 118.181 120.400 0.008 0.000 2.372 107 K HA 0.286 4.616 4.320 0.017 0.000 0.200 107 K C 1.204 177.775 176.600 -0.048 0.000 1.022 107 K CA 0.521 56.793 56.287 -0.026 0.000 1.125 107 K CB -0.134 32.364 32.500 -0.002 0.000 0.855 107 K HN 0.077 nan 8.250 nan 0.000 0.524 108 G N 2.252 111.031 108.800 -0.036 0.000 2.205 108 G HA2 -0.340 3.630 3.960 0.017 0.000 0.269 108 G HA3 -0.340 3.630 3.960 0.017 0.000 0.269 108 G C 0.359 175.409 174.900 0.250 0.000 0.977 108 G CA 1.312 46.383 45.100 -0.049 0.000 0.652 108 G HN 0.472 nan 8.290 nan 0.000 0.539 109 T N -4.201 110.471 114.554 0.196 0.000 2.864 109 T HA 0.692 5.052 4.350 0.017 0.000 0.289 109 T C 0.983 175.757 174.700 0.123 0.000 1.082 109 T CA 0.240 62.454 62.100 0.191 0.000 1.009 109 T CB 2.093 71.012 68.868 0.085 0.000 1.234 109 T HN 0.157 nan 8.240 nan 0.000 0.526 110 K N 0.369 120.676 120.400 -0.155 0.000 2.057 110 K HA -0.145 4.185 4.320 0.017 0.000 0.207 110 K C 2.141 178.663 176.600 -0.129 0.000 1.049 110 K CA 1.771 57.802 56.287 -0.427 0.000 0.931 110 K CB -0.180 31.717 32.500 -1.005 0.000 0.714 110 K HN 0.786 nan 8.250 nan 0.000 0.440 111 E N -0.082 120.063 120.200 -0.092 0.000 2.110 111 E HA -0.157 4.203 4.350 0.017 0.000 0.193 111 E C 1.839 178.440 176.600 0.003 0.000 0.988 111 E CA 1.561 57.938 56.400 -0.038 0.000 0.804 111 E CB -0.481 29.202 29.700 -0.029 0.000 0.745 111 E HN 0.420 nan 8.360 nan 0.000 0.458 112 G N 1.175 109.989 108.800 0.023 0.000 2.470 112 G HA2 0.113 4.083 3.960 0.017 0.000 0.220 112 G HA3 0.113 4.083 3.960 0.017 0.000 0.220 112 G C 0.851 175.786 174.900 0.058 0.000 1.121 112 G CA 0.668 45.791 45.100 0.039 0.000 0.766 112 G HN 0.730 nan 8.290 nan 0.000 0.553 113 G N -0.946 107.902 108.800 0.081 0.000 2.712 113 G HA2 -0.140 3.830 3.960 0.017 0.000 0.686 113 G HA3 -0.140 3.830 3.960 0.017 0.000 0.686 113 G C -0.367 174.618 174.900 0.141 0.000 1.321 113 G CA -0.455 44.706 45.100 0.101 0.000 0.813 113 G HN 0.499 nan 8.290 nan 0.000 0.599 114 I N 1.077 121.735 120.570 0.147 0.000 2.395 114 I HA 0.179 4.359 4.170 0.017 0.000 0.289 114 I C 0.593 176.782 176.117 0.120 0.000 1.023 114 I CA -0.690 60.700 61.300 0.150 0.000 1.350 114 I CB 1.399 39.476 38.000 0.128 0.000 1.409 114 I HN 0.542 nan 8.210 nan 0.000 0.507 115 N N 9.375 128.155 118.700 0.133 0.000 2.408 115 N HA 0.184 4.934 4.740 0.017 0.000 0.257 115 N C -1.495 174.091 175.510 0.126 0.000 1.064 115 N CA -2.075 51.044 53.050 0.114 0.000 0.952 115 N CB 1.029 39.583 38.487 0.111 0.000 1.093 115 N HN 0.288 nan 8.380 nan 0.000 0.490 116 P HA -0.131 nan 4.420 nan 0.000 0.216 116 P C 0.168 177.540 177.300 0.119 0.000 1.150 116 P CA 1.145 64.304 63.100 0.100 0.000 0.837 116 P CB 0.470 32.214 31.700 0.073 0.000 0.786 117 D N -0.017 120.452 120.400 0.115 0.000 2.144 117 D HA -0.080 4.570 4.640 0.017 0.000 0.200 117 D C 2.375 178.785 176.300 0.183 0.000 0.978 117 D CA 1.561 55.640 54.000 0.132 0.000 0.833 117 D CB -1.018 39.854 40.800 0.120 0.000 0.961 117 D HN 0.196 nan 8.370 nan 0.000 0.470 118 G N 1.570 110.492 108.800 0.203 0.000 2.459 118 G HA2 -0.217 3.753 3.960 0.017 0.000 0.217 118 G HA3 -0.217 3.753 3.960 0.017 0.000 0.217 118 G C 1.615 176.751 174.900 0.394 0.000 1.183 118 G CA 0.379 45.655 45.100 0.293 0.000 0.776 118 G HN 0.158 nan 8.290 nan 0.000 0.552 119 I N 1.403 122.197 120.570 0.374 0.000 2.151 119 I HA -0.190 3.990 4.170 0.017 0.000 0.243 119 I C 2.540 178.879 176.117 0.369 0.000 1.080 119 I CA 1.660 63.225 61.300 0.442 0.000 1.339 119 I CB -1.047 37.081 38.000 0.213 0.000 1.039 119 I HN 0.276 nan 8.210 nan 0.000 0.409 120 K N 0.348 120.876 120.400 0.214 0.000 2.020 120 K HA -0.288 4.043 4.320 0.017 0.000 0.212 120 K C 2.486 179.109 176.600 0.038 0.000 1.050 120 K CA 1.948 58.309 56.287 0.124 0.000 0.929 120 K CB -0.510 32.043 32.500 0.089 0.000 0.714 120 K HN 0.188 nan 8.250 nan 0.000 0.443 121 Y N 0.565 120.765 120.300 -0.166 0.000 2.053 121 Y HA -0.313 4.246 4.550 0.014 0.000 0.277 121 Y C 1.933 177.526 175.900 -0.511 0.000 1.159 121 Y CA 2.024 59.836 58.100 -0.479 0.000 1.125 121 Y CB -0.831 37.292 38.460 -0.560 0.000 0.969 121 Y HN 0.148 nan 8.280 nan 0.000 0.492 122 Y N -0.127 119.979 120.300 -0.323 0.000 2.274 122 Y HA -0.166 4.392 4.550 0.013 0.000 0.290 122 Y C 2.710 178.339 175.900 -0.451 0.000 1.145 122 Y CA 1.664 59.431 58.100 -0.555 0.000 1.203 122 Y CB -0.780 37.417 38.460 -0.438 0.000 0.984 122 Y HN 0.072 nan 8.280 nan 0.000 0.533 123 R N 0.924 121.471 120.500 0.078 0.000 2.081 123 R HA -0.119 4.231 4.340 0.017 0.000 0.235 123 R C 1.708 178.010 176.300 0.003 0.000 1.131 123 R CA 1.769 58.003 56.100 0.223 0.000 0.960 123 R CB -0.501 30.000 30.300 0.335 0.000 0.856 123 R HN 0.228 nan 8.270 nan 0.000 0.436 124 N N 0.145 118.768 118.700 -0.129 0.000 2.270 124 N HA -0.122 4.628 4.740 0.017 0.000 0.181 124 N C 1.511 176.925 175.510 -0.159 0.000 1.016 124 N CA 1.048 54.022 53.050 -0.127 0.000 0.870 124 N CB -0.301 38.100 38.487 -0.144 0.000 0.979 124 N HN 0.195 nan 8.380 nan 0.000 0.431 125 L N 1.324 122.269 121.223 -0.464 0.000 2.017 125 L HA 0.022 4.372 4.340 0.017 0.000 0.208 125 L C 1.925 178.681 176.870 -0.192 0.000 1.073 125 L CA 1.294 55.904 54.840 -0.383 0.000 0.745 125 L CB -0.618 40.953 42.059 -0.814 0.000 0.894 125 L HN 0.038 nan 8.230 nan 0.000 0.432 126 I N 0.051 120.515 120.570 -0.177 0.000 2.163 126 I HA -0.313 3.868 4.170 0.017 0.000 0.243 126 I C 2.133 178.256 176.117 0.010 0.000 1.085 126 I CA 1.356 62.635 61.300 -0.035 0.000 1.347 126 I CB -0.570 37.421 38.000 -0.014 0.000 1.044 126 I HN 0.393 nan 8.210 nan 0.000 0.408 127 N N 0.645 119.354 118.700 0.016 0.000 2.166 127 N HA -0.163 4.587 4.740 0.017 0.000 0.186 127 N C 1.820 177.347 175.510 0.028 0.000 1.019 127 N CA 1.134 54.205 53.050 0.035 0.000 0.856 127 N CB -0.410 38.103 38.487 0.044 0.000 0.993 127 N HN 0.209 nan 8.380 nan 0.000 0.426 128 L N 1.357 122.597 121.223 0.028 0.000 2.056 128 L HA -0.007 4.343 4.340 0.017 0.000 0.207 128 L C 2.061 178.934 176.870 0.005 0.000 1.078 128 L CA 1.178 56.029 54.840 0.019 0.000 0.749 128 L CB -0.682 41.400 42.059 0.038 0.000 0.901 128 L HN 0.087 nan 8.230 nan 0.000 0.433 129 L N -1.336 119.897 121.223 0.016 0.000 1.989 129 L HA -0.271 4.079 4.340 0.017 0.000 0.211 129 L C 2.524 179.419 176.870 0.041 0.000 1.071 129 L CA 1.555 56.417 54.840 0.036 0.000 0.749 129 L CB -0.598 41.519 42.059 0.097 0.000 0.890 129 L HN 0.292 nan 8.230 nan 0.000 0.431 130 L N -0.198 121.050 121.223 0.041 0.000 2.017 130 L HA -0.219 4.131 4.340 0.017 0.000 0.208 130 L C 2.692 179.578 176.870 0.026 0.000 1.073 130 L CA 1.652 56.514 54.840 0.037 0.000 0.745 130 L CB -0.713 41.367 42.059 0.036 0.000 0.894 130 L HN 0.423 nan 8.230 nan 0.000 0.432 131 E N -0.094 120.118 120.200 0.020 0.000 2.265 131 E HA -0.221 4.139 4.350 0.017 0.000 0.196 131 E C 0.999 177.602 176.600 0.004 0.000 0.996 131 E CA 1.471 57.878 56.400 0.012 0.000 0.832 131 E CB -0.388 29.317 29.700 0.008 0.000 0.756 131 E HN 0.503 nan 8.360 nan 0.000 0.491 132 N N 0.108 118.809 118.700 0.002 0.000 2.270 132 N HA 0.155 4.905 4.740 0.017 0.000 0.198 132 N C 0.373 175.886 175.510 0.006 0.000 1.117 132 N CA 0.630 53.676 53.050 -0.006 0.000 0.845 132 N CB 1.299 39.772 38.487 -0.023 0.000 0.980 132 N HN 0.350 nan 8.380 nan 0.000 0.486 133 G N 0.743 109.555 108.800 0.019 0.000 2.176 133 G HA2 -0.273 3.697 3.960 0.017 0.000 0.252 133 G HA3 -0.273 3.697 3.960 0.017 0.000 0.252 133 G C -0.213 174.715 174.900 0.047 0.000 1.024 133 G CA -0.090 45.028 45.100 0.031 0.000 0.755 133 G HN 0.317 nan 8.290 nan 0.000 0.507 134 I N 0.177 120.781 120.570 0.058 0.000 2.362 134 I HA 0.355 4.535 4.170 0.017 0.000 0.289 134 I C 0.260 176.454 176.117 0.128 0.000 0.994 134 I CA -0.980 60.376 61.300 0.094 0.000 1.158 134 I CB 1.633 39.687 38.000 0.090 0.000 1.315 134 I HN 0.068 nan 8.210 nan 0.000 0.451 135 E N 9.566 129.861 120.200 0.158 0.000 2.257 135 E HA 0.215 4.575 4.350 0.017 0.000 0.278 135 E C -2.334 174.407 176.600 0.234 0.000 1.049 135 E CA -1.812 54.686 56.400 0.162 0.000 0.876 135 E CB 0.684 30.502 29.700 0.196 0.000 1.035 135 E HN 0.186 nan 8.360 nan 0.000 0.419 136 P HA 0.085 nan 4.420 nan 0.000 0.287 136 P C -1.241 175.960 177.300 -0.166 0.000 1.281 136 P CA -0.302 62.859 63.100 0.101 0.000 0.781 136 P CB 0.359 32.123 31.700 0.107 0.000 0.903 137 Y N 2.148 122.249 120.300 -0.332 0.000 2.478 137 Y HA 0.214 4.775 4.550 0.018 0.000 0.329 137 Y C 0.352 175.795 175.900 -0.762 0.000 0.967 137 Y CA -0.667 57.129 58.100 -0.507 0.000 1.255 137 Y CB 1.216 39.388 38.460 -0.480 0.000 1.103 137 Y HN 0.088 nan 8.280 nan 0.000 0.497 138 V N 3.692 123.119 119.914 -0.812 0.000 2.385 138 V HA 0.229 4.359 4.120 0.017 0.000 0.269 138 V C 0.262 176.036 176.094 -0.534 0.000 1.043 138 V CA -0.563 61.166 62.300 -0.952 0.000 0.906 138 V CB 0.937 32.092 31.823 -1.112 0.000 0.995 138 V HN 0.677 nan 8.190 nan 0.000 0.467 139 T N 6.681 120.935 114.554 -0.500 0.000 2.728 139 T HA 0.418 4.778 4.350 0.017 0.000 0.296 139 T C 1.382 175.950 174.700 -0.220 0.000 0.940 139 T CA -0.166 61.762 62.100 -0.287 0.000 1.013 139 T CB 0.944 69.666 68.868 -0.243 0.000 0.912 139 T HN 0.427 nan 8.240 nan 0.000 0.484 140 I N 1.794 122.264 120.570 -0.167 0.000 2.233 140 I HA 0.057 4.237 4.170 0.017 0.000 0.243 140 I C 0.563 176.709 176.117 0.047 0.000 1.093 140 I CA 1.139 62.306 61.300 -0.222 0.000 1.380 140 I CB 0.102 37.822 38.000 -0.467 0.000 1.067 140 I HN 0.468 nan 8.210 nan 0.000 0.413 141 F N 0.270 120.128 119.950 -0.152 0.000 2.507 141 F HA 0.377 4.913 4.527 0.015 0.000 0.328 141 F C -0.188 175.573 175.800 -0.065 0.000 1.136 141 F CA -0.783 57.215 58.000 -0.004 0.000 0.930 141 F CB 0.835 39.770 39.000 -0.108 0.000 1.166 141 F HN -0.075 nan 8.300 nan 0.000 0.436 142 H N 6.838 125.431 119.070 -0.795 0.000 2.386 142 H HA 0.222 4.788 4.556 0.016 0.000 0.232 142 H C -0.733 174.013 175.328 -0.969 0.000 1.416 142 H CA -0.338 55.177 56.048 -0.887 0.000 1.285 142 H CB 0.037 29.460 29.762 -0.565 0.000 1.625 142 H HN 0.791 nan 8.280 nan 0.000 0.521 143 W N 0.273 120.629 121.300 -1.574 0.000 1.839 143 W HA -0.251 4.419 4.660 0.017 0.000 0.248 143 W C -0.425 176.009 176.519 -0.141 0.000 0.999 143 W CA 0.945 57.785 57.345 -0.842 0.000 0.444 143 W CB -2.192 27.052 29.460 -0.360 0.000 2.008 143 W HN 0.595 nan 8.180 nan 0.000 1.324 144 D N 0.982 121.379 120.400 -0.005 0.000 2.563 144 D HA 0.405 5.055 4.640 0.017 0.000 0.222 144 D C 0.294 176.905 176.300 0.517 0.000 1.145 144 D CA -0.222 53.996 54.000 0.363 0.000 1.001 144 D CB -0.104 40.878 40.800 0.303 0.000 1.049 144 D HN -0.128 nan 8.370 nan 0.000 0.515 145 V N 1.954 122.225 119.914 0.594 0.000 2.555 145 V HA 0.190 4.321 4.120 0.017 0.000 0.286 145 V C -1.923 174.148 176.094 -0.038 0.000 1.044 145 V CA -1.510 60.988 62.300 0.329 0.000 1.026 145 V CB 0.863 32.905 31.823 0.365 0.000 0.981 145 V HN 0.284 nan 8.190 nan 0.000 0.480 146 P HA 0.046 nan 4.420 nan 0.000 0.264 146 P C 0.435 177.581 177.300 -0.258 0.000 1.193 146 P CA 0.109 63.008 63.100 -0.335 0.000 0.763 146 P CB 0.576 31.934 31.700 -0.571 0.000 0.810 147 Q N 4.917 124.624 119.800 -0.154 0.000 2.181 147 Q HA -0.213 4.138 4.340 0.017 0.000 0.205 147 Q C 1.879 177.733 176.000 -0.243 0.000 0.980 147 Q CA 2.295 57.983 55.803 -0.192 0.000 0.862 147 Q CB -1.065 27.577 28.738 -0.160 0.000 0.905 147 Q HN 0.502 nan 8.270 nan 0.000 0.429 148 A N 0.129 122.819 122.820 -0.217 0.000 1.908 148 A HA -0.178 4.153 4.320 0.017 0.000 0.218 148 A C 2.067 179.460 177.584 -0.318 0.000 1.181 148 A CA 1.670 53.578 52.037 -0.217 0.000 0.627 148 A CB -0.789 18.112 19.000 -0.165 0.000 0.818 148 A HN 0.467 nan 8.150 nan 0.000 0.445 149 L N -0.937 120.031 121.223 -0.424 0.000 2.109 149 L HA -0.124 4.226 4.340 0.017 0.000 0.207 149 L C 2.621 179.060 176.870 -0.718 0.000 1.086 149 L CA 0.967 55.391 54.840 -0.693 0.000 0.760 149 L CB -0.647 41.014 42.059 -0.662 0.000 0.910 149 L HN 0.338 nan 8.230 nan 0.000 0.437 150 E N 0.760 120.704 120.200 -0.428 0.000 2.058 150 E HA -0.234 4.126 4.350 0.017 0.000 0.194 150 E C 2.015 178.443 176.600 -0.288 0.000 0.997 150 E CA 1.465 57.689 56.400 -0.293 0.000 0.801 150 E CB -0.120 29.452 29.700 -0.213 0.000 0.746 150 E HN 0.594 nan 8.360 nan 0.000 0.450 151 E N 0.430 120.458 120.200 -0.286 0.000 2.152 151 E HA -0.140 4.221 4.350 0.017 0.000 0.192 151 E C 2.026 178.505 176.600 -0.202 0.000 0.983 151 E CA 0.690 56.960 56.400 -0.216 0.000 0.818 151 E CB 0.026 29.613 29.700 -0.188 0.000 0.758 151 E HN -0.061 nan 8.360 nan 0.000 0.467 152 K N 0.869 121.091 120.400 -0.298 0.000 2.001 152 K HA -0.158 4.172 4.320 0.017 0.000 0.208 152 K C 0.995 177.517 176.600 -0.130 0.000 1.048 152 K CA 1.453 57.597 56.287 -0.238 0.000 0.932 152 K CB 0.016 32.326 32.500 -0.317 0.000 0.715 152 K HN 0.301 nan 8.250 nan 0.000 0.437 153 Y N -3.839 116.417 120.300 -0.075 0.000 2.863 153 Y HA 0.441 5.001 4.550 0.016 0.000 0.254 153 Y C 0.554 176.405 175.900 -0.080 0.000 1.124 153 Y CA -0.581 57.475 58.100 -0.072 0.000 1.203 153 Y CB 0.026 38.445 38.460 -0.068 0.000 1.269 153 Y HN 0.123 nan 8.280 nan 0.000 0.586 154 G N 0.296 109.043 108.800 -0.088 0.000 2.148 154 G HA2 0.057 4.028 3.960 0.017 0.000 0.254 154 G HA3 0.057 4.028 3.960 0.017 0.000 0.254 154 G C 1.299 176.210 174.900 0.019 0.000 0.981 154 G CA 0.590 45.667 45.100 -0.038 0.000 0.670 154 G HN 1.679 nan 8.290 nan 0.000 0.528 155 G N -0.408 108.351 108.800 -0.069 0.000 2.583 155 G HA2 -0.219 3.751 3.960 0.017 0.000 0.292 155 G HA3 -0.219 3.751 3.960 0.017 0.000 0.292 155 G C 0.770 175.753 174.900 0.137 0.000 1.203 155 G CA 0.769 45.879 45.100 0.017 0.000 0.987 155 G HN 1.018 nan 8.290 nan 0.000 0.554 156 F N 1.191 121.307 119.950 0.276 0.000 2.722 156 F HA 0.231 4.768 4.527 0.017 0.000 0.298 156 F C 2.513 178.364 175.800 0.085 0.000 1.175 156 F CA 0.952 59.099 58.000 0.244 0.000 1.462 156 F CB -0.094 39.130 39.000 0.374 0.000 1.111 156 F HN 0.178 nan 8.300 nan 0.000 0.592 157 L N -0.752 120.522 121.223 0.085 0.000 2.558 157 L HA -0.016 4.334 4.340 0.017 0.000 0.225 157 L C 0.558 177.405 176.870 -0.038 0.000 1.128 157 L CA -0.096 54.688 54.840 -0.094 0.000 0.868 157 L CB -0.417 41.515 42.059 -0.211 0.000 1.006 157 L HN -0.096 nan 8.230 nan 0.000 0.454 158 D N 1.662 122.082 120.400 0.033 0.000 2.854 158 D HA -0.157 4.494 4.640 0.017 0.000 0.243 158 D C 1.038 177.199 176.300 -0.232 0.000 1.243 158 D CA 0.710 54.675 54.000 -0.059 0.000 0.883 158 D CB 0.605 41.298 40.800 -0.177 0.000 1.145 158 D HN 0.148 nan 8.370 nan 0.000 0.555 159 K N 1.620 121.887 120.400 -0.221 0.000 2.442 159 K HA -0.088 4.243 4.320 0.017 0.000 0.198 159 K C 1.777 178.131 176.600 -0.410 0.000 1.042 159 K CA 0.967 57.060 56.287 -0.324 0.000 0.958 159 K CB 0.067 32.471 32.500 -0.161 0.000 0.766 159 K HN 0.449 nan 8.250 nan 0.000 0.474 160 S N -0.445 115.076 115.700 -0.298 0.000 2.528 160 S HA -0.061 4.419 4.470 0.017 0.000 0.219 160 S C 0.285 174.843 174.600 -0.070 0.000 0.985 160 S CA -0.161 57.939 58.200 -0.167 0.000 0.914 160 S CB -0.195 62.934 63.200 -0.118 0.000 0.776 160 S HN 0.300 nan 8.310 nan 0.000 0.526 161 H N 0.654 119.731 119.070 0.011 0.000 2.741 161 H HA -0.129 4.437 4.556 0.017 0.000 0.305 161 H C 0.690 176.041 175.328 0.038 0.000 1.169 161 H CA 1.477 57.567 56.048 0.070 0.000 1.144 161 H CB -1.481 28.373 29.762 0.153 0.000 1.397 161 H HN 0.697 nan 8.280 nan 0.000 0.409 162 K N -1.173 119.242 120.400 0.025 0.000 2.763 162 K HA 0.144 4.474 4.320 0.017 0.000 0.207 162 K C 1.890 178.442 176.600 -0.081 0.000 1.532 162 K CA 0.486 56.774 56.287 0.001 0.000 1.059 162 K CB 0.405 32.899 32.500 -0.011 0.000 1.854 162 K HN 0.016 nan 8.250 nan 0.000 0.497 163 S N 1.769 117.315 115.700 -0.256 0.000 2.353 163 S HA -0.174 4.306 4.470 0.017 0.000 0.222 163 S C 1.841 176.250 174.600 -0.319 0.000 1.035 163 S CA 1.737 59.693 58.200 -0.406 0.000 1.025 163 S CB -0.346 62.298 63.200 -0.925 0.000 0.902 163 S HN 0.377 nan 8.310 nan 0.000 0.440 164 I N 1.868 122.185 120.570 -0.421 0.000 2.264 164 I HA -0.120 4.060 4.170 0.017 0.000 0.248 164 I C 1.993 178.169 176.117 0.097 0.000 1.111 164 I CA 1.038 62.290 61.300 -0.079 0.000 1.382 164 I CB -0.433 37.449 38.000 -0.196 0.000 1.060 164 I HN 0.077 nan 8.210 nan 0.000 0.418 165 V N 0.785 120.755 119.914 0.093 0.000 2.295 165 V HA -0.288 3.842 4.120 0.017 0.000 0.246 165 V C 2.395 178.624 176.094 0.226 0.000 1.049 165 V CA 2.324 64.743 62.300 0.198 0.000 1.024 165 V CB -0.928 30.995 31.823 0.166 0.000 0.648 165 V HN 0.474 nan 8.190 nan 0.000 0.447 166 E N -0.176 120.118 120.200 0.157 0.000 2.107 166 E HA -0.194 4.166 4.350 0.017 0.000 0.191 166 E C 1.944 178.679 176.600 0.226 0.000 0.982 166 E CA 1.240 57.736 56.400 0.160 0.000 0.809 166 E CB -0.216 29.543 29.700 0.100 0.000 0.756 166 E HN 0.574 nan 8.360 nan 0.000 0.459 167 D N 0.225 120.792 120.400 0.280 0.000 2.144 167 D HA -0.158 4.492 4.640 0.017 0.000 0.200 167 D C 1.705 178.296 176.300 0.486 0.000 0.978 167 D CA 0.906 55.167 54.000 0.436 0.000 0.833 167 D CB -0.195 40.918 40.800 0.521 0.000 0.961 167 D HN 0.200 nan 8.370 nan 0.000 0.470 168 Y N 1.669 122.130 120.300 0.268 0.000 2.184 168 Y HA -0.179 4.383 4.550 0.021 0.000 0.290 168 Y C 2.332 178.161 175.900 -0.120 0.000 1.129 168 Y CA 1.667 59.718 58.100 -0.082 0.000 1.144 168 Y CB -0.471 38.032 38.460 0.070 0.000 0.995 168 Y HN -0.150 nan 8.280 nan 0.000 0.513 169 T N 0.082 114.660 114.554 0.040 0.000 2.720 169 T HA -0.287 4.073 4.350 0.017 0.000 0.268 169 T C 1.477 176.072 174.700 -0.176 0.000 1.037 169 T CA 1.971 64.030 62.100 -0.068 0.000 1.144 169 T CB -0.825 68.112 68.868 0.114 0.000 0.864 169 T HN 0.574 nan 8.240 nan 0.000 0.444 170 Y N 1.161 121.390 120.300 -0.118 0.000 2.200 170 Y HA -0.085 4.470 4.550 0.009 0.000 0.290 170 Y C 2.028 177.803 175.900 -0.208 0.000 1.137 170 Y CA 0.784 58.822 58.100 -0.103 0.000 1.163 170 Y CB -0.589 37.881 38.460 0.017 0.000 0.988 170 Y HN 0.222 nan 8.280 nan 0.000 0.518 171 F N 0.833 120.461 119.950 -0.536 0.000 2.126 171 F HA -0.157 4.377 4.527 0.013 0.000 0.299 171 F C 2.195 177.395 175.800 -0.999 0.000 1.096 171 F CA 1.410 58.927 58.000 -0.805 0.000 1.255 171 F CB -1.167 37.048 39.000 -1.307 0.000 0.997 171 F HN 0.077 nan 8.300 nan 0.000 0.479 172 A N 0.528 122.518 122.820 -1.383 0.000 1.877 172 A HA -0.235 4.095 4.320 0.017 0.000 0.216 172 A C 2.400 178.942 177.584 -1.736 0.000 1.186 172 A CA 1.888 52.884 52.037 -1.735 0.000 0.620 172 A CB -0.955 17.220 19.000 -1.374 0.000 0.822 172 A HN 0.471 nan 8.150 nan 0.000 0.443 173 K N -0.265 119.521 120.400 -1.023 0.000 2.063 173 K HA -0.131 4.199 4.320 0.017 0.000 0.208 173 K C 1.810 177.963 176.600 -0.745 0.000 1.048 173 K CA 1.744 57.621 56.287 -0.684 0.000 0.928 173 K CB -0.328 31.974 32.500 -0.329 0.000 0.713 173 K HN 0.224 nan 8.250 nan 0.000 0.442 174 V N 0.877 120.297 119.914 -0.823 0.000 2.332 174 V HA -0.358 3.773 4.120 0.017 0.000 0.248 174 V C 2.511 178.270 176.094 -0.557 0.000 1.055 174 V CA 1.881 63.813 62.300 -0.612 0.000 1.038 174 V CB -0.522 31.002 31.823 -0.499 0.000 0.651 174 V HN 0.539 nan 8.190 nan 0.000 0.450 175 C N -0.507 118.357 119.300 -0.726 0.000 2.446 175 C HA -0.107 4.363 4.460 0.017 0.000 0.277 175 C C 2.515 177.233 174.990 -0.454 0.000 1.275 175 C CA 0.543 59.264 59.018 -0.494 0.000 1.727 175 C CB -1.236 26.048 27.740 -0.759 0.000 2.010 175 C HN 0.535 nan 8.230 nan 0.000 0.486 176 F N 1.586 121.059 119.950 -0.795 0.000 2.102 176 F HA -0.101 4.435 4.527 0.015 0.000 0.298 176 F C 2.205 177.698 175.800 -0.512 0.000 1.105 176 F CA 1.268 58.749 58.000 -0.865 0.000 1.239 176 F CB -1.400 36.615 39.000 -1.641 0.000 0.991 176 F HN 0.237 nan 8.300 nan 0.000 0.474 177 D N 0.129 120.352 120.400 -0.295 0.000 2.104 177 D HA -0.169 4.481 4.640 0.017 0.000 0.194 177 D C 1.787 178.000 176.300 -0.144 0.000 0.994 177 D CA 1.542 55.489 54.000 -0.088 0.000 0.830 177 D CB -0.625 40.110 40.800 -0.108 0.000 0.959 177 D HN 0.305 nan 8.370 nan 0.000 0.452 178 N N -1.047 117.424 118.700 -0.381 0.000 2.416 178 N HA -0.000 4.750 4.740 0.017 0.000 0.177 178 N C 0.706 175.854 175.510 -0.604 0.000 1.036 178 N CA 0.529 53.211 53.050 -0.614 0.000 0.901 178 N CB 0.140 38.000 38.487 -1.045 0.000 0.976 178 N HN 0.139 nan 8.380 nan 0.000 0.444 179 F N -1.778 118.277 119.950 0.175 0.000 2.817 179 F HA 0.452 4.995 4.527 0.028 0.000 0.333 179 F C 2.083 178.086 175.800 0.339 0.000 1.085 179 F CA -0.621 57.522 58.000 0.239 0.000 1.170 179 F CB -0.462 38.700 39.000 0.271 0.000 1.066 179 F HN -0.103 nan 8.300 nan 0.000 0.564 180 G N 1.362 110.469 108.800 0.511 0.000 2.469 180 G HA2 -0.309 3.662 3.960 0.017 0.000 0.220 180 G HA3 -0.309 3.662 3.960 0.017 0.000 0.220 180 G C 1.471 176.579 174.900 0.347 0.000 1.136 180 G CA 1.537 46.957 45.100 0.533 0.000 0.759 180 G HN 0.451 nan 8.290 nan 0.000 0.562 181 D N 0.218 120.763 120.400 0.242 0.000 2.218 181 D HA -0.078 4.572 4.640 0.017 0.000 0.204 181 D C 1.846 178.230 176.300 0.140 0.000 0.976 181 D CA 0.859 54.956 54.000 0.162 0.000 0.853 181 D CB -0.103 40.770 40.800 0.122 0.000 0.939 181 D HN 0.221 nan 8.370 nan 0.000 0.481 182 K N 0.135 120.633 120.400 0.163 0.000 2.350 182 K HA 0.183 4.513 4.320 0.017 0.000 0.196 182 K C 0.483 177.101 176.600 0.031 0.000 1.084 182 K CA -0.046 56.301 56.287 0.102 0.000 0.967 182 K CB 1.088 33.659 32.500 0.118 0.000 0.950 182 K HN 0.060 nan 8.250 nan 0.000 0.512 183 V N 2.985 122.911 119.914 0.019 0.000 2.461 183 V HA 0.147 4.277 4.120 0.017 0.000 0.275 183 V C 0.912 176.884 176.094 -0.202 0.000 1.047 183 V CA 0.115 62.252 62.300 -0.271 0.000 0.955 183 V CB 1.293 32.660 31.823 -0.760 0.000 0.988 183 V HN 0.153 nan 8.190 nan 0.000 0.471 184 K N 2.803 123.023 120.400 -0.299 0.000 2.374 184 K HA 0.308 4.638 4.320 0.017 0.000 0.202 184 K C -0.090 176.325 176.600 -0.308 0.000 1.040 184 K CA -0.030 56.154 56.287 -0.172 0.000 1.085 184 K CB 0.436 32.867 32.500 -0.116 0.000 0.873 184 K HN 0.565 nan 8.250 nan 0.000 0.539 185 N N 0.242 118.560 118.700 -0.637 0.000 2.519 185 N HA 0.178 4.928 4.740 0.017 0.000 0.286 185 N C -1.670 173.394 175.510 -0.744 0.000 1.079 185 N CA -0.344 52.283 53.050 -0.704 0.000 0.878 185 N CB 1.144 38.848 38.487 -1.306 0.000 1.375 185 N HN -0.008 nan 8.380 nan 0.000 0.514 186 W N 2.270 123.355 121.300 -0.358 0.000 2.632 186 W HA 0.586 5.255 4.660 0.014 0.000 0.328 186 W C -0.234 176.126 176.519 -0.265 0.000 1.044 186 W CA -0.627 56.517 57.345 -0.335 0.000 1.225 186 W CB 1.605 30.833 29.460 -0.386 0.000 1.396 186 W HN 0.139 nan 8.180 nan 0.000 0.499 187 L N 3.284 124.512 121.223 0.008 0.000 2.372 187 L HA 0.248 4.598 4.340 0.017 0.000 0.273 187 L C 1.368 178.219 176.870 -0.031 0.000 0.989 187 L CA -0.456 54.356 54.840 -0.047 0.000 0.841 187 L CB 1.778 43.744 42.059 -0.154 0.000 1.225 187 L HN 0.704 nan 8.230 nan 0.000 0.414 188 T N 0.069 114.657 114.554 0.056 0.000 2.674 188 T HA -0.031 4.329 4.350 0.017 0.000 0.265 188 T C 0.483 175.031 174.700 -0.252 0.000 1.039 188 T CA 1.206 63.330 62.100 0.040 0.000 1.150 188 T CB -0.069 69.043 68.868 0.406 0.000 0.864 188 T HN 0.141 nan 8.240 nan 0.000 0.427 189 F N 0.827 120.753 119.950 -0.041 0.000 2.620 189 F HA 0.666 5.205 4.527 0.019 0.000 0.320 189 F C -0.243 175.386 175.800 -0.285 0.000 1.069 189 F CA -1.575 56.350 58.000 -0.125 0.000 0.953 189 F CB 1.936 40.803 39.000 -0.222 0.000 1.322 189 F HN 0.037 nan 8.300 nan 0.000 0.479 190 N N 0.499 119.102 118.700 -0.163 0.000 2.430 190 N HA 0.339 5.089 4.740 0.017 0.000 0.290 190 N C -1.863 173.458 175.510 -0.316 0.000 1.063 190 N CA -0.378 52.433 53.050 -0.398 0.000 0.883 190 N CB 0.881 38.945 38.487 -0.704 0.000 1.465 190 N HN 0.531 nan 8.380 nan 0.000 0.493 191 D N 2.650 122.917 120.400 -0.222 0.000 2.746 191 D HA -0.131 4.519 4.640 0.017 0.000 0.241 191 D C -1.732 174.512 176.300 -0.093 0.000 1.140 191 D CA 0.259 54.221 54.000 -0.062 0.000 0.707 191 D CB -0.360 40.539 40.800 0.164 0.000 1.034 191 D HN 0.559 nan 8.370 nan 0.000 0.423 192 P HA -0.211 nan 4.420 nan 0.000 0.218 192 P C 1.522 178.309 177.300 -0.854 0.000 1.149 192 P CA 1.014 63.628 63.100 -0.810 0.000 0.817 192 P CB 0.405 31.123 31.700 -1.637 0.000 0.785 193 Q N 0.248 119.651 119.800 -0.661 0.000 2.046 193 Q HA -0.085 4.265 4.340 0.017 0.000 0.200 193 Q C 1.971 177.766 176.000 -0.342 0.000 0.975 193 Q CA 2.018 57.614 55.803 -0.346 0.000 0.836 193 Q CB -1.060 27.667 28.738 -0.018 0.000 0.896 193 Q HN 0.153 nan 8.270 nan 0.000 0.428 194 T N 1.249 115.561 114.554 -0.403 0.000 2.746 194 T HA -0.133 4.227 4.350 0.017 0.000 0.267 194 T C 1.498 175.741 174.700 -0.763 0.000 1.039 194 T CA 1.299 62.946 62.100 -0.756 0.000 1.142 194 T CB -0.544 67.915 68.868 -0.682 0.000 0.866 194 T HN 0.303 nan 8.240 nan 0.000 0.444 195 F N 2.791 122.287 119.950 -0.756 0.000 2.046 195 F HA -0.231 4.307 4.527 0.018 0.000 0.297 195 F C 2.692 178.246 175.800 -0.411 0.000 1.123 195 F CA 2.095 59.632 58.000 -0.772 0.000 1.199 195 F CB -1.079 37.521 39.000 -0.667 0.000 0.972 195 F HN 0.262 nan 8.300 nan 0.000 0.474 196 T N -2.607 111.725 114.554 -0.370 0.000 2.737 196 T HA -0.149 4.211 4.350 0.017 0.000 0.265 196 T C 2.185 176.796 174.700 -0.148 0.000 1.038 196 T CA 1.596 63.577 62.100 -0.200 0.000 1.144 196 T CB -1.020 67.846 68.868 -0.005 0.000 0.866 196 T HN 0.266 nan 8.240 nan 0.000 0.434 197 S N 0.978 116.594 115.700 -0.140 0.000 2.368 197 S HA 0.087 4.567 4.470 0.017 0.000 0.225 197 S C 1.549 176.145 174.600 -0.007 0.000 1.030 197 S CA 0.924 59.111 58.200 -0.022 0.000 0.999 197 S CB -0.453 62.770 63.200 0.039 0.000 0.844 197 S HN 0.455 nan 8.310 nan 0.000 0.459 198 F N 1.576 121.185 119.950 -0.568 0.000 2.473 198 F HA 0.206 4.743 4.527 0.017 0.000 0.294 198 F C 2.530 177.934 175.800 -0.660 0.000 1.103 198 F CA -0.116 57.432 58.000 -0.754 0.000 1.442 198 F CB -1.010 37.097 39.000 -1.489 0.000 1.097 198 F HN 0.090 nan 8.300 nan 0.000 0.547 199 S N -1.446 113.904 115.700 -0.583 0.000 2.425 199 S HA -0.074 4.406 4.470 0.017 0.000 0.225 199 S C 1.082 175.034 174.600 -1.079 0.000 1.024 199 S CA 0.801 58.428 58.200 -0.956 0.000 0.951 199 S CB -0.185 62.061 63.200 -1.591 0.000 0.796 199 S HN 0.370 nan 8.310 nan 0.000 0.498 200 Y N 0.081 120.216 120.300 -0.274 0.000 2.471 200 Y HA 0.441 5.000 4.550 0.016 0.000 0.249 200 Y C 1.946 177.753 175.900 -0.154 0.000 1.116 200 Y CA -0.435 57.549 58.100 -0.193 0.000 1.240 200 Y CB -0.382 37.979 38.460 -0.165 0.000 1.251 200 Y HN 0.221 nan 8.280 nan 0.000 0.527 201 G N 0.100 108.854 108.800 -0.077 0.000 2.724 201 G HA2 -0.076 3.895 3.960 0.017 0.000 0.217 201 G HA3 -0.076 3.895 3.960 0.017 0.000 0.217 201 G C 1.608 176.425 174.900 -0.138 0.000 1.251 201 G CA 0.978 46.028 45.100 -0.083 0.000 0.867 201 G HN 0.286 nan 8.290 nan 0.000 0.590 202 T N -1.972 112.455 114.554 -0.211 0.000 3.043 202 T HA 0.320 4.680 4.350 0.017 0.000 0.263 202 T C 1.980 176.510 174.700 -0.283 0.000 1.094 202 T CA 1.206 63.134 62.100 -0.286 0.000 1.127 202 T CB -0.040 68.547 68.868 -0.467 0.000 0.905 202 T HN 1.556 nan 8.240 nan 0.000 0.490 203 G N 1.091 109.719 108.800 -0.287 0.000 2.148 203 G HA2 -0.321 3.649 3.960 0.017 0.000 0.254 203 G HA3 -0.321 3.649 3.960 0.017 0.000 0.254 203 G C 0.949 175.699 174.900 -0.250 0.000 0.981 203 G CA 0.672 45.616 45.100 -0.261 0.000 0.670 203 G HN 1.345 nan 8.290 nan 0.000 0.528 204 V N -3.598 116.116 119.914 -0.333 0.000 3.217 204 V HA 0.493 4.623 4.120 0.017 0.000 0.264 204 V C 1.101 177.335 176.094 0.234 0.000 1.135 204 V CA 0.614 62.794 62.300 -0.200 0.000 1.142 204 V CB -0.586 30.831 31.823 -0.676 0.000 0.754 204 V HN 0.221 nan 8.190 nan 0.000 0.484 205 F N 1.060 120.854 119.950 -0.260 0.000 2.523 205 F HA 0.856 5.393 4.527 0.018 0.000 0.329 205 F C 0.827 175.902 175.800 -1.208 0.000 1.061 205 F CA -1.722 56.061 58.000 -0.363 0.000 0.967 205 F CB 1.328 40.209 39.000 -0.199 0.000 1.218 205 F HN 0.116 nan 8.300 nan 0.000 0.480 206 A N 3.703 125.481 122.820 -1.736 0.000 2.531 206 A HA 0.245 4.575 4.320 0.017 0.000 0.236 206 A C -1.692 175.303 177.584 -0.982 0.000 1.062 206 A CA -0.645 50.306 52.037 -1.809 0.000 0.760 206 A CB -0.550 17.364 19.000 -1.811 0.000 0.995 206 A HN 0.529 nan 8.150 nan 0.000 0.501 207 P HA 0.113 nan 4.420 nan 0.000 0.249 207 P C 0.669 177.695 177.300 -0.457 0.000 1.229 207 P CA 1.006 63.798 63.100 -0.512 0.000 0.788 207 P CB 0.091 31.636 31.700 -0.259 0.000 1.072 208 G N 0.707 109.131 108.800 -0.627 0.000 2.325 208 G HA2 -0.211 3.759 3.960 0.017 0.000 0.248 208 G HA3 -0.211 3.759 3.960 0.017 0.000 0.248 208 G C -0.286 174.589 174.900 -0.042 0.000 1.108 208 G CA -0.610 44.317 45.100 -0.288 0.000 0.881 208 G HN 0.341 nan 8.290 nan 0.000 0.494 209 R N -0.704 119.730 120.500 -0.110 0.000 2.540 209 R HA 0.822 5.172 4.340 0.017 0.000 0.287 209 R C 0.587 176.875 176.300 -0.020 0.000 0.980 209 R CA 0.085 56.196 56.100 0.017 0.000 0.966 209 R CB 1.563 31.921 30.300 0.097 0.000 1.106 209 R HN 0.909 nan 8.270 nan 0.000 0.480 210 c N -1.466 117.134 118.600 -0.001 0.000 3.321 210 c HA 0.506 5.087 4.570 0.017 0.000 0.329 210 c C -0.025 174.053 174.090 -0.021 0.000 1.394 210 c CA -1.135 55.174 56.329 -0.034 0.000 1.291 210 c CB 1.388 43.852 42.510 -0.076 0.000 1.606 210 c HN 0.736 nan 8.230 nan 0.000 0.463 211 S N 2.575 118.254 115.700 -0.036 0.000 2.568 211 S HA 0.358 4.838 4.470 0.017 0.000 0.282 211 S C -2.347 172.232 174.600 -0.034 0.000 1.338 211 S CA 0.187 58.367 58.200 -0.033 0.000 1.045 211 S CB 0.053 63.225 63.200 -0.046 0.000 0.873 211 S HN 0.720 nan 8.310 nan 0.000 0.516 212 P HA 0.146 nan 4.420 nan 0.000 0.266 212 P C 0.979 178.256 177.300 -0.039 0.000 1.193 212 P CA 1.061 64.144 63.100 -0.027 0.000 0.770 212 P CB 0.258 31.946 31.700 -0.021 0.000 0.836 213 G N 1.056 109.831 108.800 -0.041 0.000 2.241 213 G HA2 -0.213 3.757 3.960 0.017 0.000 0.244 213 G HA3 -0.213 3.757 3.960 0.017 0.000 0.244 213 G C -0.008 174.858 174.900 -0.057 0.000 0.998 213 G CA -0.269 44.803 45.100 -0.048 0.000 0.621 213 G HN 0.431 nan 8.290 nan 0.000 0.519 214 L N 0.614 121.800 121.223 -0.062 0.000 2.416 214 L HA 0.582 4.932 4.340 0.017 0.000 0.262 214 L C -0.011 176.812 176.870 -0.078 0.000 1.093 214 L CA -0.759 54.035 54.840 -0.076 0.000 0.801 214 L CB 1.023 43.030 42.059 -0.086 0.000 1.191 214 L HN 0.118 nan 8.230 nan 0.000 0.459 215 D N 1.337 121.682 120.400 -0.091 0.000 2.456 215 D HA 0.398 5.049 4.640 0.017 0.000 0.219 215 D C -0.824 175.415 176.300 -0.102 0.000 1.126 215 D CA -0.234 53.712 54.000 -0.090 0.000 0.890 215 D CB 0.438 41.186 40.800 -0.087 0.000 1.025 215 D HN 0.635 nan 8.370 nan 0.000 0.511 216 c N 1.258 119.802 118.600 -0.093 0.000 3.321 216 c HA 0.832 5.412 4.570 0.017 0.000 0.329 216 c C 1.762 175.783 174.090 -0.115 0.000 1.394 216 c CA -0.195 56.083 56.329 -0.086 0.000 1.291 216 c CB 0.967 43.427 42.510 -0.084 0.000 1.606 216 c HN 0.452 nan 8.230 nan 0.000 0.463 217 A N -0.180 122.557 122.820 -0.139 0.000 1.940 217 A HA 0.051 4.381 4.320 0.017 0.000 0.219 217 A C 0.523 177.713 177.584 -0.657 0.000 1.176 217 A CA 1.583 53.358 52.037 -0.437 0.000 0.631 217 A CB -0.636 17.941 19.000 -0.706 0.000 0.814 217 A HN 1.016 nan 8.150 nan 0.000 0.446 218 Y N -0.799 119.435 120.300 -0.110 0.000 2.748 218 Y HA 0.311 4.872 4.550 0.017 0.000 0.359 218 Y C -2.286 173.583 175.900 -0.050 0.000 1.030 218 Y CA -2.456 55.608 58.100 -0.061 0.000 1.169 218 Y CB 1.088 39.522 38.460 -0.043 0.000 1.127 218 Y HN 0.165 nan 8.280 nan 0.000 0.644 219 P HA 0.024 nan 4.420 nan 0.000 0.237 219 P C 0.506 177.818 177.300 0.020 0.000 1.723 219 P CA 0.310 63.411 63.100 0.003 0.000 0.882 219 P CB -0.357 31.323 31.700 -0.034 0.000 1.810 220 T N -4.714 109.874 114.554 0.057 0.000 3.170 220 T HA 0.387 4.748 4.350 0.017 0.000 0.288 220 T C 0.906 175.627 174.700 0.035 0.000 0.992 220 T CA -0.246 61.882 62.100 0.046 0.000 0.909 220 T CB 0.350 69.259 68.868 0.069 0.000 1.133 220 T HN 0.073 nan 8.240 nan 0.000 0.530 221 G N 1.171 109.991 108.800 0.033 0.000 2.773 221 G HA2 0.529 4.499 3.960 0.017 0.000 0.186 221 G HA3 0.529 4.499 3.960 0.017 0.000 0.186 221 G C -0.796 174.107 174.900 0.004 0.000 1.411 221 G CA -0.691 44.422 45.100 0.021 0.000 1.054 221 G HN 0.353 nan 8.290 nan 0.000 0.579 222 N N -1.006 117.694 118.700 0.001 0.000 2.629 222 N HA 0.157 4.907 4.740 0.017 0.000 0.277 222 N C 0.521 176.025 175.510 -0.010 0.000 1.188 222 N CA -0.386 52.658 53.050 -0.010 0.000 0.835 222 N CB 1.597 40.077 38.487 -0.010 0.000 1.420 222 N HN 0.114 nan 8.380 nan 0.000 0.542 223 S N 1.871 117.556 115.700 -0.025 0.000 2.500 223 S HA -0.054 4.426 4.470 0.017 0.000 0.239 223 S C 1.415 175.985 174.600 -0.050 0.000 0.989 223 S CA 0.522 58.698 58.200 -0.041 0.000 0.951 223 S CB 0.169 63.330 63.200 -0.064 0.000 0.759 223 S HN 0.478 nan 8.310 nan 0.000 0.523 224 L N -0.276 120.934 121.223 -0.022 0.000 2.590 224 L HA 0.304 4.654 4.340 0.017 0.000 0.227 224 L C 1.453 178.385 176.870 0.105 0.000 1.099 224 L CA 0.659 55.511 54.840 0.020 0.000 0.872 224 L CB 0.314 42.376 42.059 0.006 0.000 1.088 224 L HN 0.129 nan 8.230 nan 0.000 0.479 225 V N -2.252 117.699 119.914 0.061 0.000 3.058 225 V HA 0.061 4.191 4.120 0.017 0.000 0.233 225 V C 1.962 178.097 176.094 0.069 0.000 1.255 225 V CA 0.270 62.628 62.300 0.097 0.000 1.267 225 V CB 0.218 32.060 31.823 0.031 0.000 1.049 225 V HN 0.195 nan 8.190 nan 0.000 0.486 226 E N 0.845 121.046 120.200 0.002 0.000 2.085 226 E HA -0.203 4.157 4.350 0.017 0.000 0.194 226 E C -0.605 175.972 176.600 -0.038 0.000 0.994 226 E CA 1.841 58.203 56.400 -0.063 0.000 0.801 226 E CB -1.009 28.629 29.700 -0.103 0.000 0.743 226 E HN 0.518 nan 8.360 nan 0.000 0.453 227 P HA -0.170 nan 4.420 nan 0.000 0.216 227 P C 0.773 178.167 177.300 0.156 0.000 1.150 227 P CA 1.224 64.363 63.100 0.066 0.000 0.837 227 P CB -0.072 31.591 31.700 -0.062 0.000 0.786 228 Y N -0.748 119.688 120.300 0.227 0.000 2.242 228 Y HA -0.130 4.430 4.550 0.017 0.000 0.291 228 Y C 2.503 178.524 175.900 0.202 0.000 1.137 228 Y CA 1.365 59.588 58.100 0.205 0.000 1.181 228 Y CB -1.788 36.613 38.460 -0.098 0.000 0.989 228 Y HN -0.066 nan 8.280 nan 0.000 0.527 229 T N 0.008 114.718 114.554 0.260 0.000 2.652 229 T HA -0.243 4.117 4.350 0.017 0.000 0.267 229 T C 2.270 177.161 174.700 0.318 0.000 1.039 229 T CA 1.583 63.837 62.100 0.257 0.000 1.153 229 T CB -0.716 68.217 68.868 0.108 0.000 0.863 229 T HN 0.426 nan 8.240 nan 0.000 0.428 230 A N 1.357 124.295 122.820 0.197 0.000 1.902 230 A HA 0.084 4.414 4.320 0.017 0.000 0.217 230 A C 2.634 180.434 177.584 0.360 0.000 1.181 230 A CA 1.950 54.147 52.037 0.267 0.000 0.623 230 A CB -1.394 17.696 19.000 0.149 0.000 0.818 230 A HN 0.523 nan 8.150 nan 0.000 0.443 231 G N -1.498 107.539 108.800 0.395 0.000 2.418 231 G HA2 -0.286 3.684 3.960 0.017 0.000 0.217 231 G HA3 -0.286 3.684 3.960 0.017 0.000 0.217 231 G C 1.496 176.688 174.900 0.487 0.000 1.158 231 G CA 1.414 46.802 45.100 0.481 0.000 0.771 231 G HN 0.720 nan 8.290 nan 0.000 0.545 232 H N 0.893 120.189 119.070 0.378 0.000 2.353 232 H HA -0.013 4.554 4.556 0.017 0.000 0.300 232 H C 2.560 178.060 175.328 0.287 0.000 1.090 232 H CA 1.808 58.030 56.048 0.290 0.000 1.327 232 H CB -0.009 29.794 29.762 0.069 0.000 1.383 232 H HN 0.199 nan 8.280 nan 0.000 0.508 233 N N 0.092 119.040 118.700 0.414 0.000 2.188 233 N HA -0.115 4.635 4.740 0.017 0.000 0.184 233 N C 2.072 177.778 175.510 0.327 0.000 1.018 233 N CA 1.262 54.558 53.050 0.410 0.000 0.858 233 N CB -0.112 38.687 38.487 0.519 0.000 0.989 233 N HN 0.437 nan 8.380 nan 0.000 0.426 234 I N 1.007 121.689 120.570 0.186 0.000 2.179 234 I HA -0.255 3.925 4.170 0.017 0.000 0.242 234 I C 2.107 178.045 176.117 -0.299 0.000 1.088 234 I CA 0.881 61.962 61.300 -0.365 0.000 1.357 234 I CB -0.238 37.315 38.000 -0.746 0.000 1.051 234 I HN 0.064 nan 8.210 nan 0.000 0.409 235 L N 0.165 121.390 121.223 0.005 0.000 2.046 235 L HA -0.238 4.112 4.340 0.017 0.000 0.208 235 L C 2.536 179.476 176.870 0.115 0.000 1.077 235 L CA 1.371 56.264 54.840 0.090 0.000 0.747 235 L CB -0.498 41.683 42.059 0.204 0.000 0.896 235 L HN 0.272 nan 8.230 nan 0.000 0.432 236 L N -0.666 120.626 121.223 0.114 0.000 2.046 236 L HA -0.190 4.160 4.340 0.017 0.000 0.208 236 L C 2.885 179.859 176.870 0.174 0.000 1.077 236 L CA 1.112 56.029 54.840 0.128 0.000 0.747 236 L CB -0.792 41.341 42.059 0.123 0.000 0.896 236 L HN 0.248 nan 8.230 nan 0.000 0.432 237 A N -0.230 122.714 122.820 0.206 0.000 1.877 237 A HA -0.303 4.027 4.320 0.017 0.000 0.216 237 A C 2.129 179.929 177.584 0.360 0.000 1.186 237 A CA 2.028 54.243 52.037 0.297 0.000 0.620 237 A CB -0.883 18.278 19.000 0.268 0.000 0.822 237 A HN 0.567 nan 8.150 nan 0.000 0.443 238 H N 0.029 119.237 119.070 0.231 0.000 2.290 238 H HA -0.008 4.559 4.556 0.018 0.000 0.298 238 H C 2.115 177.573 175.328 0.217 0.000 1.087 238 H CA 2.279 58.508 56.048 0.302 0.000 1.291 238 H CB -0.345 29.511 29.762 0.157 0.000 1.369 238 H HN 0.367 nan 8.280 nan 0.000 0.492 239 A N 0.235 123.085 122.820 0.051 0.000 1.940 239 A HA -0.195 4.135 4.320 0.017 0.000 0.219 239 A C 2.343 179.925 177.584 -0.003 0.000 1.176 239 A CA 1.923 53.945 52.037 -0.024 0.000 0.631 239 A CB -0.582 18.443 19.000 0.043 0.000 0.814 239 A HN 0.569 nan 8.150 nan 0.000 0.446 240 E N -0.114 120.136 120.200 0.083 0.000 2.106 240 E HA 0.008 4.368 4.350 0.017 0.000 0.192 240 E C 2.038 178.709 176.600 0.119 0.000 0.984 240 E CA 1.302 57.769 56.400 0.112 0.000 0.806 240 E CB -0.365 29.430 29.700 0.158 0.000 0.750 240 E HN 0.503 nan 8.360 nan 0.000 0.458 241 A N -0.282 122.623 122.820 0.142 0.000 1.897 241 A HA -0.076 4.254 4.320 0.017 0.000 0.215 241 A C 2.396 180.045 177.584 0.109 0.000 1.181 241 A CA 1.308 53.436 52.037 0.152 0.000 0.620 241 A CB -0.521 18.596 19.000 0.196 0.000 0.821 241 A HN 0.172 nan 8.150 nan 0.000 0.443 242 V N 0.504 120.390 119.914 -0.047 0.000 2.427 242 V HA -0.234 3.896 4.120 0.017 0.000 0.248 242 V C 2.260 178.362 176.094 0.013 0.000 1.051 242 V CA 2.393 64.653 62.300 -0.067 0.000 1.048 242 V CB -0.764 30.937 31.823 -0.204 0.000 0.666 242 V HN 0.692 nan 8.190 nan 0.000 0.456 243 D N -0.092 120.315 120.400 0.012 0.000 2.117 243 D HA -0.175 4.476 4.640 0.017 0.000 0.198 243 D C 1.971 178.296 176.300 0.041 0.000 0.982 243 D CA 1.179 55.189 54.000 0.017 0.000 0.828 243 D CB -0.089 40.727 40.800 0.026 0.000 0.967 243 D HN 0.291 nan 8.370 nan 0.000 0.464 244 L N -0.382 120.913 121.223 0.119 0.000 2.017 244 L HA -0.133 4.217 4.340 0.017 0.000 0.208 244 L C 2.044 179.036 176.870 0.203 0.000 1.073 244 L CA 1.665 56.639 54.840 0.223 0.000 0.745 244 L CB -1.114 41.126 42.059 0.301 0.000 0.894 244 L HN 0.173 nan 8.230 nan 0.000 0.432 245 Y N 0.713 120.956 120.300 -0.094 0.000 2.114 245 Y HA -0.276 4.283 4.550 0.015 0.000 0.284 245 Y C 2.415 178.192 175.900 -0.204 0.000 1.143 245 Y CA 2.357 60.233 58.100 -0.373 0.000 1.135 245 Y CB -0.571 37.447 38.460 -0.737 0.000 0.980 245 Y HN 0.411 nan 8.280 nan 0.000 0.499 246 N N -0.383 118.253 118.700 -0.106 0.000 2.149 246 N HA -0.190 4.560 4.740 0.017 0.000 0.188 246 N C 1.646 176.995 175.510 -0.269 0.000 1.019 246 N CA 1.396 54.342 53.050 -0.173 0.000 0.857 246 N CB -0.124 38.318 38.487 -0.075 0.000 0.997 246 N HN 0.372 nan 8.380 nan 0.000 0.426 247 K N -0.475 119.744 120.400 -0.302 0.000 2.167 247 K HA -0.013 4.317 4.320 0.017 0.000 0.203 247 K C 0.918 177.039 176.600 -0.797 0.000 1.052 247 K CA 0.857 56.826 56.287 -0.530 0.000 0.956 247 K CB 0.183 32.310 32.500 -0.620 0.000 0.735 247 K HN 0.403 nan 8.250 nan 0.000 0.451 248 H N -2.595 116.253 119.070 -0.372 0.000 3.440 248 H HA 0.127 4.696 4.556 0.020 0.000 0.259 248 H C 0.559 175.327 175.328 -0.933 0.000 1.120 248 H CA 0.341 56.001 56.048 -0.647 0.000 1.191 248 H CB 0.731 29.995 29.762 -0.829 0.000 1.537 248 H HN 0.162 nan 8.280 nan 0.000 0.547 249 Y N 0.730 120.770 120.300 -0.433 0.000 2.512 249 Y HA 0.198 4.755 4.550 0.012 0.000 0.268 249 Y C 1.129 176.563 175.900 -0.777 0.000 1.102 249 Y CA -0.382 57.369 58.100 -0.581 0.000 1.261 249 Y CB 0.867 38.891 38.460 -0.727 0.000 1.250 249 Y HN -0.202 nan 8.280 nan 0.000 0.506 250 K N 2.462 122.316 120.400 -0.910 0.000 2.448 250 K HA 0.172 4.502 4.320 0.017 0.000 0.278 250 K C -0.324 176.120 176.600 -0.260 0.000 1.009 250 K CA 0.172 56.071 56.287 -0.646 0.000 0.995 250 K CB 0.514 32.746 32.500 -0.447 0.000 0.917 250 K HN 0.155 nan 8.250 nan 0.000 0.481 251 R N 2.573 123.003 120.500 -0.116 0.000 2.892 251 R HA 0.072 4.422 4.340 0.017 0.000 0.265 251 R C 0.226 176.517 176.300 -0.015 0.000 1.025 251 R CA -0.775 55.292 56.100 -0.055 0.000 0.982 251 R CB 0.988 31.277 30.300 -0.019 0.000 1.185 251 R HN 0.773 nan 8.270 nan 0.000 0.484 252 D N 0.626 121.019 120.400 -0.011 0.000 2.190 252 D HA -0.198 4.453 4.640 0.017 0.000 0.200 252 D C 0.914 177.229 176.300 0.025 0.000 0.992 252 D CA 1.686 55.689 54.000 0.005 0.000 0.854 252 D CB 0.251 41.053 40.800 0.003 0.000 0.936 252 D HN 0.555 nan 8.370 nan 0.000 0.462 253 D N -0.921 119.496 120.400 0.029 0.000 2.349 253 D HA -0.028 4.622 4.640 0.017 0.000 0.214 253 D C 0.233 176.560 176.300 0.046 0.000 1.063 253 D CA 0.070 54.092 54.000 0.037 0.000 0.847 253 D CB -0.489 40.329 40.800 0.030 0.000 0.933 253 D HN 0.200 nan 8.370 nan 0.000 0.513 254 T N -2.082 112.515 114.554 0.072 0.000 2.925 254 T HA 0.745 5.105 4.350 0.017 0.000 0.285 254 T C -0.080 174.716 174.700 0.160 0.000 1.021 254 T CA -0.936 61.238 62.100 0.122 0.000 1.042 254 T CB 2.488 71.497 68.868 0.234 0.000 1.037 254 T HN -0.034 nan 8.240 nan 0.000 0.481 255 R N 0.806 121.388 120.500 0.137 0.000 2.771 255 R HA 0.786 5.136 4.340 0.017 0.000 0.274 255 R C -1.269 175.074 176.300 0.072 0.000 0.987 255 R CA -0.943 55.233 56.100 0.125 0.000 0.908 255 R CB 2.431 32.782 30.300 0.086 0.000 1.213 255 R HN 0.780 nan 8.270 nan 0.000 0.468 256 I N 0.263 120.871 120.570 0.065 0.000 2.802 256 I HA 0.764 4.944 4.170 0.017 0.000 0.298 256 I C -0.816 175.371 176.117 0.117 0.000 1.176 256 I CA -0.243 61.047 61.300 -0.016 0.000 1.025 256 I CB 2.283 40.106 38.000 -0.293 0.000 1.243 256 I HN 0.797 nan 8.210 nan 0.000 0.424 257 G N 5.939 114.818 108.800 0.131 0.000 2.510 257 G HA2 0.559 4.529 3.960 0.017 0.000 0.277 257 G HA3 0.559 4.529 3.960 0.017 0.000 0.277 257 G C -1.892 173.072 174.900 0.107 0.000 1.223 257 G CA -0.347 44.878 45.100 0.209 0.000 0.887 257 G HN 0.920 nan 8.290 nan 0.000 0.485 258 L N -3.217 117.949 121.223 -0.096 0.000 2.491 258 L HA 1.002 5.352 4.340 0.017 0.000 0.254 258 L C -0.713 175.829 176.870 -0.546 0.000 1.048 258 L CA -1.279 53.388 54.840 -0.288 0.000 0.855 258 L CB 1.804 43.631 42.059 -0.387 0.000 1.466 258 L HN 1.310 nan 8.230 nan 0.000 0.409 259 A N 0.870 123.342 122.820 -0.579 0.000 2.355 259 A HA 0.867 5.197 4.320 0.017 0.000 0.317 259 A C -1.404 175.819 177.584 -0.602 0.000 1.094 259 A CA -0.383 51.335 52.037 -0.532 0.000 0.764 259 A CB 0.936 19.764 19.000 -0.288 0.000 1.230 259 A HN 0.547 nan 8.150 nan 0.000 0.448 260 F N 0.688 120.598 119.950 -0.066 0.000 2.480 260 F HA 0.445 4.983 4.527 0.018 0.000 0.329 260 F C 0.214 176.018 175.800 0.006 0.000 1.091 260 F CA -0.838 57.127 58.000 -0.058 0.000 0.972 260 F CB 1.658 40.652 39.000 -0.010 0.000 1.150 260 F HN 0.696 nan 8.300 nan 0.000 0.467 261 D N 0.713 121.220 120.400 0.178 0.000 2.308 261 D HA 0.465 5.115 4.640 0.017 0.000 0.251 261 D C -0.895 175.537 176.300 0.220 0.000 1.127 261 D CA -0.596 53.498 54.000 0.157 0.000 0.876 261 D CB 2.058 42.884 40.800 0.043 0.000 1.176 261 D HN 0.497 nan 8.370 nan 0.000 0.446 262 V N 2.860 122.944 119.914 0.283 0.000 2.891 262 V HA 0.410 4.540 4.120 0.017 0.000 0.304 262 V C -1.612 174.681 176.094 0.332 0.000 1.171 262 V CA -0.790 61.700 62.300 0.317 0.000 0.943 262 V CB 1.791 33.858 31.823 0.406 0.000 1.037 262 V HN 0.722 nan 8.190 nan 0.000 0.427 263 M N 5.074 124.806 119.600 0.221 0.000 2.336 263 M HA 0.569 5.060 4.480 0.017 0.000 0.342 263 M C 0.735 177.089 176.300 0.091 0.000 1.128 263 M CA -0.254 55.139 55.300 0.155 0.000 1.016 263 M CB 1.762 34.414 32.600 0.087 0.000 1.665 263 M HN 0.875 nan 8.290 nan 0.000 0.445 264 G N 2.797 111.767 108.800 0.284 0.000 2.544 264 G HA2 0.371 4.341 3.960 0.017 0.000 0.242 264 G HA3 0.371 4.341 3.960 0.017 0.000 0.242 264 G C -0.396 174.272 174.900 -0.387 0.000 1.247 264 G CA -0.589 44.552 45.100 0.069 0.000 0.840 264 G HN 0.572 nan 8.290 nan 0.000 0.578 265 R N 0.421 120.386 120.500 -0.891 0.000 2.534 265 R HA 0.542 4.892 4.340 0.017 0.000 0.301 265 R C -1.151 175.054 176.300 -0.157 0.000 0.961 265 R CA -0.764 54.955 56.100 -0.635 0.000 0.871 265 R CB 1.877 31.530 30.300 -1.078 0.000 1.170 265 R HN 0.284 nan 8.270 nan 0.000 0.446 266 V N 4.089 123.960 119.914 -0.072 0.000 2.638 266 V HA 0.355 4.485 4.120 0.017 0.000 0.306 266 V C -2.306 173.918 176.094 0.217 0.000 1.052 266 V CA -2.357 60.003 62.300 0.101 0.000 0.885 266 V CB 2.523 34.336 31.823 -0.017 0.000 0.999 266 V HN 0.538 nan 8.190 nan 0.000 0.424 267 P HA 0.001 nan 4.420 nan 0.000 0.262 267 P C 0.016 177.490 177.300 0.290 0.000 1.182 267 P CA 0.363 63.603 63.100 0.232 0.000 0.761 267 P CB 0.341 32.152 31.700 0.185 0.000 0.795 268 Y N 4.619 124.999 120.300 0.135 0.000 2.114 268 Y HA -0.067 4.493 4.550 0.017 0.000 0.284 268 Y C 1.409 177.253 175.900 -0.093 0.000 1.143 268 Y CA 2.346 60.462 58.100 0.026 0.000 1.135 268 Y CB -0.491 37.963 38.460 -0.010 0.000 0.980 268 Y HN 0.423 nan 8.280 nan 0.000 0.499 269 G N -2.078 106.745 108.800 0.039 0.000 3.107 269 G HA2 0.316 4.286 3.960 0.017 0.000 0.232 269 G HA3 0.316 4.286 3.960 0.017 0.000 0.232 269 G C 0.206 175.101 174.900 -0.009 0.000 1.339 269 G CA 0.035 45.094 45.100 -0.067 0.000 1.033 269 G HN 0.187 nan 8.290 nan 0.000 0.567 270 T N -2.527 112.020 114.554 -0.012 0.000 3.086 270 T HA 0.247 4.607 4.350 0.017 0.000 0.250 270 T C 1.219 175.938 174.700 0.032 0.000 1.074 270 T CA 0.604 62.715 62.100 0.018 0.000 0.988 270 T CB 0.043 68.917 68.868 0.010 0.000 0.988 270 T HN 0.497 nan 8.240 nan 0.000 0.530 271 S N 1.129 116.826 115.700 -0.005 0.000 2.576 271 S HA 0.284 4.765 4.470 0.017 0.000 0.276 271 S C 1.025 175.599 174.600 -0.044 0.000 1.339 271 S CA -0.796 57.358 58.200 -0.077 0.000 1.039 271 S CB -0.036 63.046 63.200 -0.197 0.000 0.902 271 S HN 0.446 nan 8.310 nan 0.000 0.516 272 F N 3.656 123.633 119.950 0.044 0.000 2.333 272 F HA 0.054 4.592 4.527 0.017 0.000 0.300 272 F C 1.396 177.227 175.800 0.052 0.000 1.083 272 F CA 0.730 58.758 58.000 0.047 0.000 1.395 272 F CB -0.746 38.275 39.000 0.035 0.000 1.056 272 F HN 0.472 nan 8.300 nan 0.000 0.529 273 L N 0.544 121.446 121.223 -0.535 0.000 2.046 273 L HA -0.188 4.163 4.340 0.017 0.000 0.208 273 L C 2.018 178.859 176.870 -0.048 0.000 1.077 273 L CA 1.502 56.164 54.840 -0.298 0.000 0.747 273 L CB -0.780 41.029 42.059 -0.416 0.000 0.896 273 L HN 0.099 nan 8.230 nan 0.000 0.432 274 D N -0.376 120.012 120.400 -0.021 0.000 2.269 274 D HA -0.142 4.508 4.640 0.017 0.000 0.208 274 D C 2.071 178.441 176.300 0.117 0.000 0.963 274 D CA 0.768 54.806 54.000 0.064 0.000 0.864 274 D CB 0.090 40.952 40.800 0.103 0.000 0.936 274 D HN 0.074 nan 8.370 nan 0.000 0.505 275 K N 1.080 121.563 120.400 0.137 0.000 2.057 275 K HA -0.069 4.261 4.320 0.017 0.000 0.206 275 K C 1.934 178.641 176.600 0.180 0.000 1.050 275 K CA 1.156 57.548 56.287 0.175 0.000 0.935 275 K CB -0.097 32.515 32.500 0.188 0.000 0.715 275 K HN 0.074 nan 8.250 nan 0.000 0.439 276 Q N -0.572 119.332 119.800 0.174 0.000 2.084 276 Q HA -0.073 4.278 4.340 0.017 0.000 0.202 276 Q C 2.074 178.159 176.000 0.142 0.000 0.978 276 Q CA 1.491 57.392 55.803 0.164 0.000 0.844 276 Q CB -0.215 28.627 28.738 0.173 0.000 0.898 276 Q HN 0.425 nan 8.270 nan 0.000 0.426 277 A N 1.334 124.223 122.820 0.115 0.000 1.902 277 A HA -0.243 4.087 4.320 0.017 0.000 0.217 277 A C 1.994 179.645 177.584 0.111 0.000 1.181 277 A CA 1.495 53.589 52.037 0.095 0.000 0.623 277 A CB -0.544 18.491 19.000 0.058 0.000 0.818 277 A HN 0.409 nan 8.150 nan 0.000 0.443 278 E N -0.226 120.055 120.200 0.134 0.000 2.085 278 E HA -0.248 4.112 4.350 0.017 0.000 0.194 278 E C 1.782 178.530 176.600 0.246 0.000 0.994 278 E CA 1.415 57.899 56.400 0.141 0.000 0.801 278 E CB -0.160 29.663 29.700 0.206 0.000 0.743 278 E HN 0.556 nan 8.360 nan 0.000 0.453 279 E N 0.586 120.958 120.200 0.286 0.000 2.058 279 E HA -0.181 4.180 4.350 0.017 0.000 0.194 279 E C 2.237 179.010 176.600 0.287 0.000 0.997 279 E CA 0.996 57.593 56.400 0.328 0.000 0.801 279 E CB -0.259 29.575 29.700 0.223 0.000 0.746 279 E HN 0.327 nan 8.360 nan 0.000 0.450 280 R N 0.322 120.943 120.500 0.202 0.000 2.115 280 R HA -0.019 4.331 4.340 0.017 0.000 0.230 280 R C 2.521 178.917 176.300 0.160 0.000 1.111 280 R CA 1.128 57.330 56.100 0.170 0.000 0.976 280 R CB -0.155 30.227 30.300 0.137 0.000 0.870 280 R HN 0.018 nan 8.270 nan 0.000 0.445 281 S N 0.115 115.892 115.700 0.128 0.000 2.368 281 S HA -0.131 4.349 4.470 0.017 0.000 0.224 281 S C 1.487 176.156 174.600 0.116 0.000 1.029 281 S CA 0.997 59.233 58.200 0.060 0.000 0.988 281 S CB -0.264 62.904 63.200 -0.053 0.000 0.838 281 S HN 0.423 nan 8.310 nan 0.000 0.462 282 W N 2.187 123.571 121.300 0.140 0.000 2.335 282 W HA -0.120 4.550 4.660 0.017 0.000 0.311 282 W C 2.154 178.764 176.519 0.153 0.000 1.213 282 W CA 0.746 58.183 57.345 0.153 0.000 1.274 282 W CB -0.450 29.107 29.460 0.161 0.000 1.148 282 W HN 0.218 nan 8.180 nan 0.000 0.498 283 D N 0.085 120.718 120.400 0.389 0.000 2.092 283 D HA -0.222 4.428 4.640 0.017 0.000 0.193 283 D C 2.005 178.445 176.300 0.233 0.000 0.994 283 D CA 1.540 55.708 54.000 0.280 0.000 0.828 283 D CB -0.685 40.249 40.800 0.224 0.000 0.963 283 D HN 0.146 nan 8.370 nan 0.000 0.450 284 I N 0.122 120.805 120.570 0.188 0.000 2.546 284 I HA -0.170 4.010 4.170 0.017 0.000 0.255 284 I C 1.899 178.210 176.117 0.323 0.000 1.163 284 I CA 0.760 62.153 61.300 0.155 0.000 1.457 284 I CB 0.091 38.128 38.000 0.061 0.000 1.092 284 I HN -0.001 nan 8.210 nan 0.000 0.434 285 N N -0.010 118.861 118.700 0.286 0.000 2.240 285 N HA -0.147 4.604 4.740 0.017 0.000 0.187 285 N C 1.882 177.584 175.510 0.320 0.000 1.042 285 N CA 0.796 54.025 53.050 0.298 0.000 0.861 285 N CB 0.094 38.697 38.487 0.192 0.000 1.026 285 N HN 0.193 nan 8.380 nan 0.000 0.441 286 L N 0.759 122.152 121.223 0.283 0.000 2.130 286 L HA 0.334 4.684 4.340 0.017 0.000 0.200 286 L C 2.255 179.128 176.870 0.005 0.000 1.075 286 L CA 1.643 56.565 54.840 0.137 0.000 0.768 286 L CB -1.062 41.117 42.059 0.199 0.000 0.933 286 L HN 0.241 nan 8.230 nan 0.000 0.451 287 G N -0.714 108.159 108.800 0.121 0.000 2.469 287 G HA2 -0.363 3.607 3.960 0.017 0.000 0.219 287 G HA3 -0.363 3.607 3.960 0.017 0.000 0.219 287 G C 1.371 176.370 174.900 0.166 0.000 1.150 287 G CA 0.844 45.998 45.100 0.091 0.000 0.763 287 G HN 0.580 nan 8.290 nan 0.000 0.561 288 W N 1.145 122.453 121.300 0.012 0.000 2.275 288 W HA -0.176 4.495 4.660 0.018 0.000 0.321 288 W C 1.853 178.244 176.519 -0.213 0.000 1.269 288 W CA 1.689 58.985 57.345 -0.081 0.000 1.274 288 W CB -0.837 28.534 29.460 -0.148 0.000 1.141 288 W HN 0.254 nan 8.180 nan 0.000 0.493 289 F N -1.669 118.390 119.950 0.182 0.000 2.653 289 F HA 0.062 4.600 4.527 0.017 0.000 0.288 289 F C 1.945 177.678 175.800 -0.111 0.000 1.121 289 F CA 0.502 58.532 58.000 0.049 0.000 1.384 289 F CB -1.139 37.896 39.000 0.058 0.000 1.115 289 F HN -0.196 nan 8.300 nan 0.000 0.599 290 L N 0.595 121.584 121.223 -0.390 0.000 2.023 290 L HA -0.052 4.299 4.340 0.017 0.000 0.205 290 L C 2.207 178.881 176.870 -0.328 0.000 1.073 290 L CA 1.944 56.383 54.840 -0.667 0.000 0.745 290 L CB -0.800 40.625 42.059 -1.057 0.000 0.900 290 L HN 0.136 nan 8.230 nan 0.000 0.435 291 E N -0.554 119.513 120.200 -0.222 0.000 2.118 291 E HA -0.204 4.156 4.350 0.017 0.000 0.195 291 E C -0.618 175.990 176.600 0.013 0.000 0.992 291 E CA 1.584 57.968 56.400 -0.026 0.000 0.804 291 E CB -0.688 29.094 29.700 0.136 0.000 0.741 291 E HN 0.419 nan 8.360 nan 0.000 0.458 292 P HA -0.155 nan 4.420 nan 0.000 0.216 292 P C 1.498 178.752 177.300 -0.077 0.000 1.153 292 P CA 1.694 64.712 63.100 -0.137 0.000 0.848 292 P CB -0.060 31.504 31.700 -0.228 0.000 0.787 293 V N -3.917 116.011 119.914 0.025 0.000 3.041 293 V HA -0.072 4.058 4.120 0.017 0.000 0.260 293 V C 1.810 178.090 176.094 0.310 0.000 1.105 293 V CA 1.337 63.739 62.300 0.169 0.000 1.125 293 V CB -1.272 30.672 31.823 0.203 0.000 0.730 293 V HN -0.078 nan 8.190 nan 0.000 0.479 294 V N 1.796 121.828 119.914 0.198 0.000 2.341 294 V HA 0.029 4.159 4.120 0.017 0.000 0.240 294 V C 2.706 178.918 176.094 0.196 0.000 1.035 294 V CA 2.133 64.605 62.300 0.287 0.000 1.033 294 V CB -0.421 31.533 31.823 0.218 0.000 0.678 294 V HN 0.721 nan 8.190 nan 0.000 0.464 295 R N 0.182 120.761 120.500 0.131 0.000 2.404 295 R HA 0.379 4.729 4.340 0.017 0.000 0.237 295 R C 1.365 177.683 176.300 0.030 0.000 0.907 295 R CA 0.911 57.067 56.100 0.094 0.000 1.063 295 R CB 0.703 31.074 30.300 0.118 0.000 1.134 295 R HN 0.466 nan 8.270 nan 0.000 0.529 296 G N 0.668 109.447 108.800 -0.034 0.000 2.157 296 G HA2 -0.235 3.735 3.960 0.017 0.000 0.239 296 G HA3 -0.235 3.735 3.960 0.017 0.000 0.239 296 G C -0.602 174.166 174.900 -0.220 0.000 0.982 296 G CA 0.286 45.293 45.100 -0.156 0.000 0.650 296 G HN 0.519 nan 8.290 nan 0.000 0.527 297 D N -1.691 118.648 120.400 -0.103 0.000 2.609 297 D HA 0.540 5.190 4.640 0.017 0.000 0.239 297 D C -0.118 176.216 176.300 0.056 0.000 1.229 297 D CA -0.660 53.343 54.000 0.006 0.000 0.808 297 D CB 0.706 41.593 40.800 0.146 0.000 1.448 297 D HN -0.051 nan 8.370 nan 0.000 0.433 298 Y N 0.460 120.907 120.300 0.245 0.000 2.385 298 Y HA 0.273 4.833 4.550 0.017 0.000 0.346 298 Y C -1.451 174.514 175.900 0.108 0.000 1.270 298 Y CA -1.123 57.066 58.100 0.148 0.000 1.472 298 Y CB -0.328 38.161 38.460 0.048 0.000 1.354 298 Y HN 0.130 nan 8.280 nan 0.000 0.611 299 P HA -0.045 nan 4.420 nan 0.000 0.269 299 P C 0.355 177.768 177.300 0.189 0.000 1.209 299 P CA 0.149 63.388 63.100 0.232 0.000 0.776 299 P CB 0.364 32.187 31.700 0.205 0.000 0.876 300 F N 3.008 123.017 119.950 0.099 0.000 2.095 300 F HA -0.269 4.268 4.527 0.017 0.000 0.298 300 F C 2.294 178.113 175.800 0.031 0.000 1.104 300 F CA 2.506 60.547 58.000 0.068 0.000 1.232 300 F CB -0.710 38.327 39.000 0.062 0.000 0.987 300 F HN 0.331 nan 8.300 nan 0.000 0.475 301 S N 0.630 116.493 115.700 0.273 0.000 2.365 301 S HA -0.343 4.137 4.470 0.017 0.000 0.225 301 S C 2.071 176.644 174.600 -0.044 0.000 1.039 301 S CA 1.880 60.170 58.200 0.152 0.000 1.033 301 S CB -0.973 62.325 63.200 0.164 0.000 0.887 301 S HN 0.553 nan 8.310 nan 0.000 0.447 302 M N 0.934 120.482 119.600 -0.087 0.000 2.117 302 M HA -0.012 4.478 4.480 0.017 0.000 0.262 302 M C 2.784 178.870 176.300 -0.356 0.000 1.065 302 M CA 1.379 56.534 55.300 -0.240 0.000 1.114 302 M CB -0.388 32.025 32.600 -0.311 0.000 1.361 302 M HN 0.299 nan 8.290 nan 0.000 0.408 303 R N 0.075 120.369 120.500 -0.343 0.000 2.092 303 R HA -0.096 4.255 4.340 0.017 0.000 0.231 303 R C 2.493 178.565 176.300 -0.380 0.000 1.119 303 R CA 1.861 57.722 56.100 -0.398 0.000 0.970 303 R CB -0.516 29.581 30.300 -0.339 0.000 0.864 303 R HN 0.482 nan 8.270 nan 0.000 0.440 304 S N 0.290 115.739 115.700 -0.418 0.000 2.428 304 S HA -0.035 4.445 4.470 0.017 0.000 0.230 304 S C 1.958 176.445 174.600 -0.188 0.000 1.014 304 S CA 0.711 58.726 58.200 -0.309 0.000 0.957 304 S CB -0.121 62.930 63.200 -0.248 0.000 0.784 304 S HN 0.197 nan 8.310 nan 0.000 0.499 305 L N 0.472 121.586 121.223 -0.181 0.000 2.269 305 L HA 0.389 4.739 4.340 0.017 0.000 0.200 305 L C 3.045 179.826 176.870 -0.149 0.000 1.069 305 L CA 0.773 55.544 54.840 -0.116 0.000 0.804 305 L CB -0.630 41.410 42.059 -0.031 0.000 0.987 305 L HN 0.386 nan 8.230 nan 0.000 0.468 306 A N -0.638 122.009 122.820 -0.288 0.000 2.014 306 A HA -0.054 4.276 4.320 0.017 0.000 0.218 306 A C 1.293 178.652 177.584 -0.374 0.000 1.163 306 A CA 0.367 52.153 52.037 -0.419 0.000 0.652 306 A CB -0.100 18.374 19.000 -0.876 0.000 0.808 306 A HN 0.368 nan 8.150 nan 0.000 0.449 307 R N -0.591 119.706 120.500 -0.338 0.000 3.943 307 R HA -0.240 4.110 4.340 0.017 0.000 0.368 307 R C 1.326 177.454 176.300 -0.287 0.000 0.242 307 R CA 1.845 57.795 56.100 -0.250 0.000 1.197 307 R CB -1.719 28.494 30.300 -0.145 0.000 0.990 307 R HN 0.730 nan 8.270 nan 0.000 0.565 308 E N 3.107 123.203 120.200 -0.173 0.000 2.347 308 E HA -0.095 4.265 4.350 0.017 0.000 0.196 308 E C 1.530 177.998 176.600 -0.219 0.000 1.008 308 E CA 1.258 57.576 56.400 -0.136 0.000 0.852 308 E CB -0.222 29.449 29.700 -0.048 0.000 0.783 308 E HN 0.534 nan 8.360 nan 0.000 0.505 309 R N 0.165 120.498 120.500 -0.278 0.000 2.323 309 R HA 0.129 4.479 4.340 0.017 0.000 0.198 309 R C 0.185 176.197 176.300 -0.481 0.000 0.988 309 R CA 0.022 55.957 56.100 -0.275 0.000 1.041 309 R CB -0.029 30.150 30.300 -0.202 0.000 0.926 309 R HN 0.046 nan 8.270 nan 0.000 0.476 310 L N 1.789 122.616 121.223 -0.660 0.000 2.301 310 L HA 0.413 4.763 4.340 0.017 0.000 0.278 310 L C -2.578 173.835 176.870 -0.761 0.000 1.022 310 L CA -2.746 51.589 54.840 -0.842 0.000 0.854 310 L CB 1.269 42.691 42.059 -1.063 0.000 1.226 310 L HN -0.228 nan 8.230 nan 0.000 0.429 311 P HA 0.052 nan 4.420 nan 0.000 0.266 311 P C -1.089 175.769 177.300 -0.737 0.000 1.193 311 P CA 0.441 63.093 63.100 -0.746 0.000 0.770 311 P CB 0.239 31.183 31.700 -1.260 0.000 0.836 312 F N 1.445 121.196 119.950 -0.332 0.000 2.379 312 F HA 0.416 4.953 4.527 0.017 0.000 0.332 312 F C 0.634 176.365 175.800 -0.115 0.000 1.096 312 F CA -0.054 57.857 58.000 -0.148 0.000 1.105 312 F CB 0.414 39.382 39.000 -0.054 0.000 1.189 312 F HN 0.173 nan 8.300 nan 0.000 0.515 313 F N 1.611 121.759 119.950 0.329 0.000 2.379 313 F HA 0.387 4.924 4.527 0.016 0.000 0.332 313 F C 0.473 176.369 175.800 0.160 0.000 1.096 313 F CA -0.913 57.218 58.000 0.219 0.000 1.105 313 F CB 0.824 39.877 39.000 0.088 0.000 1.189 313 F HN 0.278 nan 8.300 nan 0.000 0.515 314 K N 1.659 122.253 120.400 0.324 0.000 2.168 314 K HA 0.057 4.387 4.320 0.017 0.000 0.258 314 K C 0.449 177.148 176.600 0.166 0.000 1.010 314 K CA -0.565 55.839 56.287 0.194 0.000 0.929 314 K CB 0.609 33.200 32.500 0.150 0.000 0.998 314 K HN 0.549 nan 8.250 nan 0.000 0.479 315 D N 2.117 122.584 120.400 0.111 0.000 2.149 315 D HA -0.206 4.444 4.640 0.017 0.000 0.198 315 D C 1.647 177.984 176.300 0.062 0.000 0.990 315 D CA 1.656 55.705 54.000 0.081 0.000 0.839 315 D CB 0.145 40.980 40.800 0.058 0.000 0.948 315 D HN 0.663 nan 8.370 nan 0.000 0.460 316 E N 0.842 121.080 120.200 0.063 0.000 2.150 316 E HA -0.200 4.160 4.350 0.017 0.000 0.193 316 E C 1.809 178.434 176.600 0.042 0.000 0.985 316 E CA 0.789 57.218 56.400 0.048 0.000 0.814 316 E CB -0.357 29.375 29.700 0.053 0.000 0.752 316 E HN 0.354 nan 8.360 nan 0.000 0.466 317 Q N 0.946 120.786 119.800 0.066 0.000 2.137 317 Q HA -0.018 4.332 4.340 0.017 0.000 0.198 317 Q C 2.071 178.018 176.000 -0.088 0.000 0.960 317 Q CA 0.963 56.788 55.803 0.036 0.000 0.847 317 Q CB 0.013 28.848 28.738 0.161 0.000 0.915 317 Q HN 0.217 nan 8.270 nan 0.000 0.448 318 K N 0.596 120.959 120.400 -0.061 0.000 2.103 318 K HA -0.170 4.160 4.320 0.017 0.000 0.207 318 K C 1.957 178.506 176.600 -0.086 0.000 1.048 318 K CA 1.031 57.241 56.287 -0.128 0.000 0.930 318 K CB 0.063 32.556 32.500 -0.012 0.000 0.716 318 K HN 0.141 nan 8.250 nan 0.000 0.444 319 E N 1.042 121.223 120.200 -0.032 0.000 2.047 319 E HA -0.147 4.213 4.350 0.017 0.000 0.191 319 E C 1.824 178.409 176.600 -0.024 0.000 0.987 319 E CA 1.268 57.658 56.400 -0.018 0.000 0.799 319 E CB -0.005 29.694 29.700 -0.001 0.000 0.752 319 E HN 0.287 nan 8.360 nan 0.000 0.449 320 K N 0.332 120.716 120.400 -0.026 0.000 2.148 320 K HA -0.008 4.322 4.320 0.017 0.000 0.204 320 K C 2.349 178.938 176.600 -0.018 0.000 1.050 320 K CA 0.530 56.806 56.287 -0.018 0.000 0.942 320 K CB -0.027 32.471 32.500 -0.004 0.000 0.724 320 K HN 0.071 nan 8.250 nan 0.000 0.446 321 L N 0.964 122.148 121.223 -0.064 0.000 2.044 321 L HA -0.017 4.333 4.340 0.017 0.000 0.205 321 L C 0.972 177.854 176.870 0.021 0.000 1.075 321 L CA -0.038 54.771 54.840 -0.052 0.000 0.747 321 L CB -0.296 41.597 42.059 -0.277 0.000 0.903 321 L HN 0.063 nan 8.230 nan 0.000 0.435 322 A N 0.270 123.082 122.820 -0.014 0.000 2.515 322 A HA 0.348 4.679 4.320 0.017 0.000 0.263 322 A C 1.284 178.891 177.584 0.038 0.000 1.096 322 A CA 0.620 52.678 52.037 0.035 0.000 0.769 322 A CB -0.573 18.435 19.000 0.014 0.000 1.040 322 A HN 0.647 nan 8.150 nan 0.000 0.505 323 G N 2.007 110.850 108.800 0.071 0.000 2.143 323 G HA2 -0.220 3.750 3.960 0.017 0.000 0.248 323 G HA3 -0.220 3.750 3.960 0.017 0.000 0.248 323 G C 0.588 175.354 174.900 -0.222 0.000 0.991 323 G CA 0.722 45.728 45.100 -0.158 0.000 0.689 323 G HN 2.141 nan 8.290 nan 0.000 0.522 324 S N -0.044 115.702 115.700 0.076 0.000 3.864 324 S HA 0.579 5.060 4.470 0.017 0.000 0.202 324 S C 0.008 174.823 174.600 0.358 0.000 1.402 324 S CA 0.358 58.659 58.200 0.169 0.000 1.072 324 S CB -0.808 62.540 63.200 0.247 0.000 1.383 324 S HN 1.902 nan 8.310 nan 0.000 0.458 325 Y N -2.587 117.808 120.300 0.158 0.000 2.661 325 Y HA 0.487 5.047 4.550 0.016 0.000 0.339 325 Y C -0.511 175.464 175.900 0.126 0.000 1.186 325 Y CA -1.392 56.804 58.100 0.159 0.000 1.137 325 Y CB -0.064 38.503 38.460 0.180 0.000 1.354 325 Y HN 0.034 nan 8.280 nan 0.000 0.469 326 N N 1.421 120.266 118.700 0.241 0.000 2.273 326 N HA 0.316 5.066 4.740 0.017 0.000 0.192 326 N C -0.611 175.081 175.510 0.303 0.000 1.132 326 N CA 0.503 53.660 53.050 0.178 0.000 0.887 326 N CB 0.785 39.356 38.487 0.139 0.000 1.048 326 N HN 0.696 nan 8.380 nan 0.000 0.490 327 M N -1.112 118.724 119.600 0.394 0.000 2.603 327 M HA 0.501 4.991 4.480 0.017 0.000 0.275 327 M C -2.209 174.264 176.300 0.288 0.000 1.226 327 M CA -0.959 54.559 55.300 0.363 0.000 0.870 327 M CB 1.943 34.776 32.600 0.388 0.000 1.716 327 M HN -0.329 nan 8.290 nan 0.000 0.482 328 L N 1.202 122.553 121.223 0.215 0.000 2.401 328 L HA 0.904 5.254 4.340 0.017 0.000 0.266 328 L C -0.044 176.904 176.870 0.130 0.000 0.991 328 L CA -0.023 54.871 54.840 0.090 0.000 0.818 328 L CB 2.182 44.270 42.059 0.047 0.000 1.321 328 L HN 0.972 nan 8.230 nan 0.000 0.413 329 G N 2.485 111.292 108.800 0.011 0.000 2.389 329 G HA2 0.618 4.588 3.960 0.017 0.000 0.328 329 G HA3 0.618 4.588 3.960 0.017 0.000 0.328 329 G C -1.554 173.390 174.900 0.075 0.000 1.133 329 G CA -0.267 44.853 45.100 0.034 0.000 0.891 329 G HN 0.319 nan 8.290 nan 0.000 0.485 330 L N 1.871 123.176 121.223 0.138 0.000 2.406 330 L HA 0.402 4.752 4.340 0.017 0.000 0.272 330 L C -0.868 176.110 176.870 0.180 0.000 0.980 330 L CA -1.189 53.777 54.840 0.210 0.000 0.831 330 L CB 1.832 44.038 42.059 0.245 0.000 1.253 330 L HN 0.392 nan 8.230 nan 0.000 0.406 331 N N 3.806 122.614 118.700 0.180 0.000 2.589 331 N HA 0.205 4.955 4.740 0.017 0.000 0.232 331 N C -1.248 174.425 175.510 0.271 0.000 1.015 331 N CA -0.191 52.947 53.050 0.147 0.000 0.931 331 N CB 0.879 39.428 38.487 0.103 0.000 1.150 331 N HN 0.432 nan 8.380 nan 0.000 0.512 332 Y N 1.799 122.138 120.300 0.064 0.000 2.377 332 Y HA 0.335 4.895 4.550 0.017 0.000 0.339 332 Y C -0.371 175.517 175.900 -0.019 0.000 1.011 332 Y CA -0.384 57.815 58.100 0.166 0.000 1.093 332 Y CB 0.905 39.496 38.460 0.218 0.000 1.201 332 Y HN 0.413 nan 8.280 nan 0.000 0.455 333 Y N 1.371 121.425 120.300 -0.410 0.000 2.820 333 Y HA 0.260 4.820 4.550 0.017 0.000 0.261 333 Y C 0.822 176.580 175.900 -0.237 0.000 1.123 333 Y CA 0.453 58.475 58.100 -0.129 0.000 1.217 333 Y CB 0.859 39.358 38.460 0.067 0.000 1.432 333 Y HN 0.581 nan 8.280 nan 0.000 0.461 334 T N -1.386 113.026 114.554 -0.237 0.000 2.645 334 T HA 0.720 5.080 4.350 0.017 0.000 0.300 334 T C -1.125 173.602 174.700 0.045 0.000 1.210 334 T CA -0.377 61.743 62.100 0.034 0.000 1.034 334 T CB 1.360 70.379 68.868 0.250 0.000 1.537 334 T HN -0.027 nan 8.240 nan 0.000 0.492 335 S N -0.183 115.627 115.700 0.183 0.000 2.697 335 S HA 0.888 5.368 4.470 0.017 0.000 0.289 335 S C -1.446 173.089 174.600 -0.109 0.000 1.149 335 S CA -0.920 57.330 58.200 0.084 0.000 0.850 335 S CB 1.662 64.969 63.200 0.179 0.000 1.151 335 S HN 0.624 nan 8.310 nan 0.000 0.491 336 R N -0.045 120.315 120.500 -0.233 0.000 2.739 336 R HA 0.467 4.817 4.340 0.017 0.000 0.271 336 R C -1.885 174.214 176.300 -0.336 0.000 1.010 336 R CA -0.621 55.325 56.100 -0.256 0.000 0.897 336 R CB 0.733 30.984 30.300 -0.082 0.000 1.236 336 R HN 0.540 nan 8.270 nan 0.000 0.466 337 F N 0.500 120.428 119.950 -0.038 0.000 2.411 337 F HA 0.294 4.832 4.527 0.017 0.000 0.350 337 F C 0.765 176.599 175.800 0.056 0.000 1.114 337 F CA 0.017 58.038 58.000 0.035 0.000 1.135 337 F CB 1.363 40.454 39.000 0.151 0.000 1.120 337 F HN 0.124 nan 8.300 nan 0.000 0.495 338 S N 3.776 119.598 115.700 0.204 0.000 2.452 338 S HA 0.304 4.784 4.470 0.017 0.000 0.284 338 S C -0.235 174.441 174.600 0.127 0.000 1.171 338 S CA -0.837 57.424 58.200 0.101 0.000 1.064 338 S CB 0.723 63.946 63.200 0.039 0.000 0.967 338 S HN 0.488 nan 8.310 nan 0.000 0.484 339 K N 2.986 123.389 120.400 0.006 0.000 2.274 339 K HA 0.256 4.586 4.320 0.017 0.000 0.262 339 K C -0.188 176.354 176.600 -0.097 0.000 0.961 339 K CA -0.686 55.543 56.287 -0.096 0.000 0.833 339 K CB 0.642 32.877 32.500 -0.443 0.000 1.102 339 K HN 0.575 nan 8.250 nan 0.000 0.436 340 N N 3.576 122.240 118.700 -0.061 0.000 2.407 340 N HA 0.014 4.765 4.740 0.017 0.000 0.250 340 N C -1.030 174.414 175.510 -0.110 0.000 1.236 340 N CA 0.519 53.532 53.050 -0.060 0.000 0.879 340 N CB 0.342 38.795 38.487 -0.056 0.000 1.088 340 N HN 0.467 nan 8.380 nan 0.000 0.450 341 I N 1.920 122.432 120.570 -0.096 0.000 2.512 341 I HA 0.190 4.371 4.170 0.017 0.000 0.287 341 I C -0.699 175.404 176.117 -0.025 0.000 1.069 341 I CA -0.936 60.261 61.300 -0.172 0.000 1.056 341 I CB 1.672 39.409 38.000 -0.439 0.000 1.229 341 I HN 0.474 nan 8.210 nan 0.000 0.429 342 D N 6.236 126.617 120.400 -0.032 0.000 2.362 342 D HA 0.333 4.983 4.640 0.017 0.000 0.242 342 D C 0.177 176.533 176.300 0.094 0.000 1.132 342 D CA 0.060 54.068 54.000 0.012 0.000 0.907 342 D CB 1.771 42.568 40.800 -0.006 0.000 1.195 342 D HN 0.303 nan 8.370 nan 0.000 0.429 343 I N 1.208 121.769 120.570 -0.015 0.000 2.471 343 I HA 0.077 4.257 4.170 0.017 0.000 0.286 343 I C 0.782 176.946 176.117 0.078 0.000 1.079 343 I CA 0.514 61.801 61.300 -0.021 0.000 1.398 343 I CB 0.677 38.524 38.000 -0.256 0.000 1.403 343 I HN 0.140 nan 8.210 nan 0.000 0.530 344 S N 6.857 122.662 115.700 0.175 0.000 2.567 344 S HA 0.450 4.930 4.470 0.017 0.000 0.270 344 S C -2.381 172.299 174.600 0.133 0.000 1.152 344 S CA -1.000 57.273 58.200 0.121 0.000 0.835 344 S CB 1.860 65.123 63.200 0.106 0.000 1.115 344 S HN 0.293 nan 8.310 nan 0.000 0.459 345 P HA 0.115 nan 4.420 nan 0.000 0.230 345 P C 0.610 177.946 177.300 0.060 0.000 1.158 345 P CA 0.608 63.744 63.100 0.060 0.000 0.769 345 P CB 0.007 31.729 31.700 0.036 0.000 0.807 346 N N -2.002 116.749 118.700 0.086 0.000 2.424 346 N HA -0.036 4.714 4.740 0.017 0.000 0.178 346 N C -0.100 175.484 175.510 0.122 0.000 1.060 346 N CA 0.416 53.515 53.050 0.081 0.000 0.901 346 N CB 0.012 38.546 38.487 0.078 0.000 0.979 346 N HN 0.246 nan 8.380 nan 0.000 0.451 347 Y N 0.618 120.933 120.300 0.025 0.000 2.341 347 Y HA 0.403 4.963 4.550 0.017 0.000 0.338 347 Y C -0.776 175.126 175.900 0.003 0.000 0.965 347 Y CA -0.794 57.308 58.100 0.002 0.000 1.108 347 Y CB 1.362 39.832 38.460 0.016 0.000 1.180 347 Y HN -0.295 nan 8.280 nan 0.000 0.458 348 S N 7.832 123.137 115.700 -0.658 0.000 2.647 348 S HA 0.454 4.934 4.470 0.017 0.000 0.300 348 S C -2.784 171.406 174.600 -0.684 0.000 1.129 348 S CA -1.249 56.680 58.200 -0.452 0.000 1.029 348 S CB 1.573 64.627 63.200 -0.244 0.000 1.007 348 S HN 0.498 nan 8.310 nan 0.000 0.484 349 P HA 0.198 nan 4.420 nan 0.000 0.268 349 P C 0.117 177.271 177.300 -0.243 0.000 1.205 349 P CA -0.219 62.675 63.100 -0.343 0.000 0.771 349 P CB 0.726 32.338 31.700 -0.147 0.000 0.858 350 V N 2.302 122.090 119.914 -0.210 0.000 3.090 350 V HA 0.133 4.263 4.120 0.017 0.000 0.237 350 V C 0.787 176.815 176.094 -0.110 0.000 1.209 350 V CA 0.621 62.829 62.300 -0.152 0.000 1.209 350 V CB -0.166 31.564 31.823 -0.155 0.000 0.971 350 V HN 0.347 nan 8.190 nan 0.000 0.477 351 L N 1.589 122.749 121.223 -0.105 0.000 2.334 351 L HA 0.411 4.762 4.340 0.017 0.000 0.272 351 L C 1.507 178.329 176.870 -0.080 0.000 1.020 351 L CA -0.467 54.319 54.840 -0.089 0.000 0.812 351 L CB 1.207 43.215 42.059 -0.085 0.000 1.264 351 L HN 0.277 nan 8.230 nan 0.000 0.439 352 N N 0.029 118.665 118.700 -0.106 0.000 2.149 352 N HA -0.209 4.541 4.740 0.017 0.000 0.188 352 N C 1.236 176.678 175.510 -0.113 0.000 1.019 352 N CA 2.016 54.969 53.050 -0.163 0.000 0.857 352 N CB -0.815 37.383 38.487 -0.482 0.000 0.997 352 N HN 0.831 nan 8.380 nan 0.000 0.426 353 T N -1.944 112.564 114.554 -0.075 0.000 3.007 353 T HA -0.043 4.317 4.350 0.017 0.000 0.270 353 T C 1.068 175.755 174.700 -0.022 0.000 1.107 353 T CA 0.961 63.044 62.100 -0.027 0.000 1.118 353 T CB -0.130 68.747 68.868 0.015 0.000 0.889 353 T HN 0.051 nan 8.240 nan 0.000 0.506 354 D N 1.709 122.087 120.400 -0.037 0.000 2.348 354 D HA -0.037 4.613 4.640 0.017 0.000 0.216 354 D C 1.425 177.686 176.300 -0.065 0.000 0.970 354 D CA 0.479 54.455 54.000 -0.041 0.000 0.889 354 D CB -0.283 40.483 40.800 -0.057 0.000 0.912 354 D HN 0.380 nan 8.370 nan 0.000 0.524 355 D N 0.574 120.972 120.400 -0.004 0.000 2.309 355 D HA -0.082 4.568 4.640 0.017 0.000 0.212 355 D C 1.717 178.126 176.300 0.182 0.000 0.968 355 D CA 0.392 54.444 54.000 0.086 0.000 0.882 355 D CB 0.075 40.902 40.800 0.046 0.000 0.918 355 D HN 0.160 nan 8.370 nan 0.000 0.503 356 A N -0.305 122.577 122.820 0.103 0.000 2.208 356 A HA -0.054 4.276 4.320 0.017 0.000 0.209 356 A C -0.037 177.671 177.584 0.207 0.000 1.161 356 A CA -0.189 51.929 52.037 0.134 0.000 0.782 356 A CB -0.551 18.494 19.000 0.074 0.000 0.816 356 A HN 0.206 nan 8.150 nan 0.000 0.477 357 Y N -1.795 118.500 120.300 -0.009 0.000 2.988 357 Y HA -0.103 4.457 4.550 0.017 0.000 0.193 357 Y C 0.477 176.306 175.900 -0.118 0.000 1.388 357 Y CA 0.556 58.599 58.100 -0.095 0.000 0.904 357 Y CB -1.803 36.609 38.460 -0.081 0.000 1.297 357 Y HN 0.825 nan 8.280 nan 0.000 0.432 358 A N 0.422 123.200 122.820 -0.070 0.000 2.547 358 A HA 0.670 5.001 4.320 0.017 0.000 0.298 358 A C -0.164 177.371 177.584 -0.082 0.000 1.062 358 A CA -0.278 51.721 52.037 -0.063 0.000 0.748 358 A CB 0.585 19.585 19.000 0.001 0.000 1.288 358 A HN 0.808 nan 8.150 nan 0.000 0.396 359 S N 2.251 117.885 115.700 -0.109 0.000 2.562 359 S HA 0.596 5.076 4.470 0.017 0.000 0.275 359 S C -0.533 174.033 174.600 -0.056 0.000 1.281 359 S CA -0.571 57.574 58.200 -0.091 0.000 1.045 359 S CB 1.080 64.202 63.200 -0.130 0.000 0.962 359 S HN 0.576 nan 8.310 nan 0.000 0.503 360 Q N 2.599 122.384 119.800 -0.025 0.000 2.430 360 Q HA 0.377 4.727 4.340 0.017 0.000 0.245 360 Q C -0.453 175.562 176.000 0.025 0.000 1.021 360 Q CA -0.176 55.629 55.803 0.004 0.000 0.867 360 Q CB 0.861 29.601 28.738 0.004 0.000 1.210 360 Q HN 0.688 nan 8.270 nan 0.000 0.487 361 E N 1.665 121.910 120.200 0.077 0.000 2.231 361 E HA 0.167 4.527 4.350 0.017 0.000 0.277 361 E C 0.659 177.349 176.600 0.150 0.000 0.999 361 E CA -0.500 55.974 56.400 0.124 0.000 0.827 361 E CB 2.212 32.036 29.700 0.207 0.000 1.101 361 E HN 0.153 nan 8.360 nan 0.000 0.393 362 V N 1.934 121.878 119.914 0.049 0.000 2.535 362 V HA -0.078 4.053 4.120 0.017 0.000 0.246 362 V C 0.428 176.546 176.094 0.039 0.000 1.045 362 V CA 0.971 63.197 62.300 -0.123 0.000 1.058 362 V CB -0.109 31.502 31.823 -0.354 0.000 0.689 362 V HN 0.477 nan 8.190 nan 0.000 0.461 363 N N 0.572 119.347 118.700 0.125 0.000 2.399 363 N HA 0.426 5.176 4.740 0.017 0.000 0.295 363 N C 0.210 175.751 175.510 0.052 0.000 1.048 363 N CA 0.210 53.331 53.050 0.118 0.000 0.886 363 N CB 1.850 40.366 38.487 0.049 0.000 1.185 363 N HN 0.255 nan 8.380 nan 0.000 0.487 364 G N 1.084 109.675 108.800 -0.348 0.000 2.588 364 G HA2 0.166 4.136 3.960 0.017 0.000 0.278 364 G HA3 0.166 4.136 3.960 0.017 0.000 0.278 364 G C -1.242 173.271 174.900 -0.645 0.000 1.307 364 G CA -0.818 43.650 45.100 -1.053 0.000 1.016 364 G HN 0.328 nan 8.290 nan 0.000 0.503 365 P HA -0.094 nan 4.420 nan 0.000 0.221 365 P C 0.686 177.854 177.300 -0.221 0.000 1.145 365 P CA 1.403 64.234 63.100 -0.449 0.000 0.795 365 P CB 0.117 31.515 31.700 -0.503 0.000 0.775 366 D N -1.258 118.997 120.400 -0.240 0.000 2.328 366 D HA 0.069 4.719 4.640 0.017 0.000 0.226 366 D C 1.479 177.731 176.300 -0.080 0.000 1.066 366 D CA 0.420 54.342 54.000 -0.129 0.000 0.861 366 D CB -0.967 39.763 40.800 -0.116 0.000 0.912 366 D HN 0.228 nan 8.370 nan 0.000 0.521 367 G N 0.305 109.056 108.800 -0.081 0.000 2.184 367 G HA2 -0.329 3.641 3.960 0.017 0.000 0.264 367 G HA3 -0.329 3.641 3.960 0.017 0.000 0.264 367 G C 0.177 175.073 174.900 -0.007 0.000 0.975 367 G CA 0.424 45.508 45.100 -0.026 0.000 0.642 367 G HN 0.486 nan 8.290 nan 0.000 0.536 368 K N 1.674 122.062 120.400 -0.020 0.000 2.143 368 K HA 0.451 4.781 4.320 0.017 0.000 0.272 368 K C -2.200 174.439 176.600 0.065 0.000 1.001 368 K CA -1.814 54.491 56.287 0.029 0.000 0.915 368 K CB 1.821 34.343 32.500 0.036 0.000 1.047 368 K HN 0.092 nan 8.250 nan 0.000 0.458 369 P HA -0.019 nan 4.420 nan 0.000 0.271 369 P C 0.645 178.047 177.300 0.169 0.000 1.218 369 P CA 0.020 63.166 63.100 0.075 0.000 0.780 369 P CB 0.730 32.471 31.700 0.067 0.000 0.901 370 I N 0.481 121.138 120.570 0.145 0.000 2.399 370 I HA -0.112 4.068 4.170 0.017 0.000 0.254 370 I C 0.838 176.989 176.117 0.057 0.000 1.146 370 I CA 1.644 62.918 61.300 -0.043 0.000 1.412 370 I CB -0.319 37.242 38.000 -0.732 0.000 1.076 370 I HN 0.549 nan 8.210 nan 0.000 0.432 371 G N -0.729 108.187 108.800 0.193 0.000 2.623 371 G HA2 0.450 4.420 3.960 0.017 0.000 0.290 371 G HA3 0.450 4.420 3.960 0.017 0.000 0.290 371 G C -3.095 172.025 174.900 0.367 0.000 1.437 371 G CA -0.901 44.393 45.100 0.323 0.000 0.798 371 G HN -0.215 nan 8.290 nan 0.000 0.488 372 P HA 0.209 nan 4.420 nan 0.000 0.266 372 P C -2.360 175.057 177.300 0.195 0.000 1.195 372 P CA -0.793 62.447 63.100 0.232 0.000 0.768 372 P CB 0.418 32.217 31.700 0.165 0.000 0.838 373 P HA 0.119 nan 4.420 nan 0.000 0.276 373 P C 0.172 177.359 177.300 -0.189 0.000 1.230 373 P CA 0.160 63.100 63.100 -0.267 0.000 0.776 373 P CB 0.600 32.203 31.700 -0.162 0.000 0.888 374 M N 1.538 120.961 119.600 -0.295 0.000 2.495 374 M HA 0.159 4.649 4.480 0.017 0.000 0.237 374 M C 1.372 177.533 176.300 -0.233 0.000 1.131 374 M CA 0.672 55.845 55.300 -0.211 0.000 1.032 374 M CB -0.698 31.745 32.600 -0.260 0.000 1.513 374 M HN 0.744 nan 8.290 nan 0.000 0.488 375 G N 0.720 109.372 108.800 -0.247 0.000 3.426 375 G HA2 -0.220 3.750 3.960 0.017 0.000 0.196 375 G HA3 -0.220 3.750 3.960 0.017 0.000 0.196 375 G C 0.234 175.032 174.900 -0.170 0.000 1.763 375 G CA -0.055 44.936 45.100 -0.182 0.000 1.210 375 G HN 0.510 nan 8.290 nan 0.000 0.472 376 N N 2.821 121.385 118.700 -0.227 0.000 2.327 376 N HA 0.452 5.202 4.740 0.017 0.000 0.257 376 N C -0.972 174.500 175.510 -0.063 0.000 1.281 376 N CA -0.718 52.259 53.050 -0.122 0.000 0.942 376 N CB 0.090 38.500 38.487 -0.128 0.000 1.199 376 N HN 0.278 nan 8.380 nan 0.000 0.532 377 P HA -0.030 nan 4.420 nan 0.000 0.234 377 P C 0.296 177.812 177.300 0.360 0.000 1.167 377 P CA 1.104 64.343 63.100 0.232 0.000 0.763 377 P CB -0.137 31.740 31.700 0.295 0.000 0.835 378 W N -1.244 120.128 121.300 0.120 0.000 2.413 378 W HA 0.361 5.031 4.660 0.017 0.000 0.288 378 W C -0.173 176.463 176.519 0.195 0.000 0.958 378 W CA -0.334 57.140 57.345 0.214 0.000 1.333 378 W CB -0.303 29.278 29.460 0.203 0.000 1.002 378 W HN -0.308 nan 8.180 nan 0.000 0.562 379 I N 2.593 122.772 120.570 -0.653 0.000 2.337 379 I HA 0.225 4.405 4.170 0.017 0.000 0.291 379 I C -1.162 174.693 176.117 -0.436 0.000 1.046 379 I CA -0.442 60.512 61.300 -0.578 0.000 1.324 379 I CB 0.298 37.830 38.000 -0.780 0.000 1.409 379 I HN -0.284 nan 8.210 nan 0.000 0.494 380 Y N 5.700 126.025 120.300 0.042 0.000 2.350 380 Y HA 0.377 4.937 4.550 0.017 0.000 0.338 380 Y C 0.273 176.326 175.900 0.255 0.000 0.961 380 Y CA -0.874 57.303 58.100 0.129 0.000 1.100 380 Y CB 1.907 40.435 38.460 0.114 0.000 1.179 380 Y HN 0.505 nan 8.280 nan 0.000 0.454 381 M N 4.789 124.630 119.600 0.401 0.000 2.307 381 M HA 0.134 4.624 4.480 0.017 0.000 0.346 381 M C -1.688 174.878 176.300 0.443 0.000 1.552 381 M CA 0.306 55.886 55.300 0.468 0.000 1.116 381 M CB 0.045 32.887 32.600 0.404 0.000 1.889 381 M HN 0.771 nan 8.290 nan 0.000 0.460 382 Y N 7.635 128.111 120.300 0.292 0.000 2.542 382 Y HA 0.378 4.938 4.550 0.017 0.000 0.316 382 Y C -2.541 173.489 175.900 0.216 0.000 1.107 382 Y CA -1.913 56.315 58.100 0.213 0.000 1.233 382 Y CB 0.632 39.220 38.460 0.212 0.000 1.111 382 Y HN 0.569 nan 8.280 nan 0.000 0.613 383 P HA -0.180 nan 4.420 nan 0.000 0.217 383 P C 0.984 178.042 177.300 -0.404 0.000 1.148 383 P CA 1.877 64.669 63.100 -0.513 0.000 0.828 383 P CB 0.412 31.715 31.700 -0.662 0.000 0.783 384 E N -0.703 119.139 120.200 -0.596 0.000 2.171 384 E HA -0.148 4.212 4.350 0.017 0.000 0.197 384 E C 2.290 178.717 176.600 -0.287 0.000 0.997 384 E CA 1.250 57.341 56.400 -0.515 0.000 0.810 384 E CB -0.979 28.286 29.700 -0.726 0.000 0.738 384 E HN 0.309 nan 8.360 nan 0.000 0.467 385 G N 1.595 110.280 108.800 -0.191 0.000 2.432 385 G HA2 -0.232 3.738 3.960 0.017 0.000 0.219 385 G HA3 -0.232 3.738 3.960 0.017 0.000 0.219 385 G C 1.532 176.417 174.900 -0.025 0.000 1.135 385 G CA 0.216 45.508 45.100 0.319 0.000 0.767 385 G HN 0.160 nan 8.290 nan 0.000 0.550 386 L N -0.001 120.915 121.223 -0.512 0.000 2.056 386 L HA 0.026 4.376 4.340 0.017 0.000 0.207 386 L C 2.839 179.591 176.870 -0.196 0.000 1.078 386 L CA 1.762 56.199 54.840 -0.671 0.000 0.749 386 L CB -0.262 41.467 42.059 -0.550 0.000 0.901 386 L HN 0.281 nan 8.230 nan 0.000 0.433 387 K N -0.176 120.146 120.400 -0.130 0.000 2.026 387 K HA -0.218 4.112 4.320 0.017 0.000 0.208 387 K C 1.624 178.220 176.600 -0.007 0.000 1.048 387 K CA 1.907 58.162 56.287 -0.053 0.000 0.929 387 K CB -0.048 32.415 32.500 -0.062 0.000 0.713 387 K HN 0.302 nan 8.250 nan 0.000 0.439 388 D N 1.138 121.566 120.400 0.048 0.000 2.116 388 D HA -0.206 4.444 4.640 0.017 0.000 0.193 388 D C 1.911 178.211 176.300 0.001 0.000 0.998 388 D CA 1.019 55.078 54.000 0.098 0.000 0.836 388 D CB -0.358 40.625 40.800 0.306 0.000 0.951 388 D HN 0.193 nan 8.370 nan 0.000 0.449 389 L N 0.703 121.979 121.223 0.088 0.000 2.012 389 L HA -0.134 4.216 4.340 0.017 0.000 0.210 389 L C 2.160 179.016 176.870 -0.024 0.000 1.073 389 L CA 1.477 56.327 54.840 0.016 0.000 0.748 389 L CB -0.653 41.550 42.059 0.240 0.000 0.891 389 L HN 0.024 nan 8.230 nan 0.000 0.431 390 L N -1.451 119.777 121.223 0.008 0.000 2.093 390 L HA -0.200 4.150 4.340 0.017 0.000 0.208 390 L C 2.493 179.365 176.870 0.003 0.000 1.085 390 L CA 0.897 55.752 54.840 0.024 0.000 0.755 390 L CB -0.538 41.544 42.059 0.038 0.000 0.904 390 L HN 0.335 nan 8.230 nan 0.000 0.435 391 M N -0.621 118.965 119.600 -0.023 0.000 2.229 391 M HA -0.139 4.352 4.480 0.017 0.000 0.264 391 M C 2.310 178.570 176.300 -0.067 0.000 1.063 391 M CA 1.654 56.934 55.300 -0.034 0.000 1.114 391 M CB -0.718 31.862 32.600 -0.033 0.000 1.387 391 M HN 0.209 nan 8.290 nan 0.000 0.420 392 I N -0.267 120.226 120.570 -0.129 0.000 2.179 392 I HA -0.315 3.865 4.170 0.017 0.000 0.242 392 I C 2.384 178.485 176.117 -0.028 0.000 1.088 392 I CA 0.966 62.160 61.300 -0.176 0.000 1.357 392 I CB -0.289 37.474 38.000 -0.396 0.000 1.051 392 I HN 0.207 nan 8.210 nan 0.000 0.409 393 M N 0.406 120.030 119.600 0.041 0.000 2.108 393 M HA -0.240 4.251 4.480 0.017 0.000 0.261 393 M C 2.257 178.618 176.300 0.102 0.000 1.066 393 M CA 1.704 57.086 55.300 0.137 0.000 1.107 393 M CB -1.230 31.430 32.600 0.100 0.000 1.356 393 M HN 0.208 nan 8.290 nan 0.000 0.406 394 K N 0.178 120.606 120.400 0.046 0.000 1.984 394 K HA -0.147 4.183 4.320 0.017 0.000 0.209 394 K C 1.540 178.146 176.600 0.009 0.000 1.046 394 K CA 1.401 57.708 56.287 0.034 0.000 0.934 394 K CB 0.034 32.546 32.500 0.020 0.000 0.717 394 K HN 0.298 nan 8.250 nan 0.000 0.438 395 N N 0.475 119.158 118.700 -0.028 0.000 2.415 395 N HA -0.081 4.669 4.740 0.017 0.000 0.176 395 N C 1.413 176.862 175.510 -0.101 0.000 1.042 395 N CA 0.799 53.817 53.050 -0.053 0.000 0.902 395 N CB 0.350 38.801 38.487 -0.060 0.000 0.986 395 N HN 0.291 nan 8.380 nan 0.000 0.447 396 K N -0.525 119.777 120.400 -0.164 0.000 2.367 396 K HA 0.096 4.426 4.320 0.017 0.000 0.198 396 K C 0.055 176.391 176.600 -0.440 0.000 1.132 396 K CA 0.175 56.251 56.287 -0.352 0.000 0.941 396 K CB 0.329 32.501 32.500 -0.546 0.000 1.052 396 K HN -0.055 nan 8.250 nan 0.000 0.507 397 Y N 0.329 120.625 120.300 -0.006 0.000 2.756 397 Y HA 0.301 4.862 4.550 0.017 0.000 0.300 397 Y C 0.836 176.774 175.900 0.063 0.000 1.113 397 Y CA 0.038 58.152 58.100 0.023 0.000 1.291 397 Y CB 1.018 39.478 38.460 -0.000 0.000 1.175 397 Y HN 0.359 nan 8.280 nan 0.000 0.534 398 G N 0.782 109.668 108.800 0.142 0.000 2.179 398 G HA2 -0.400 3.571 3.960 0.017 0.000 0.260 398 G HA3 -0.400 3.571 3.960 0.017 0.000 0.260 398 G C 0.479 175.456 174.900 0.129 0.000 0.977 398 G CA 0.145 45.326 45.100 0.135 0.000 0.641 398 G HN 0.506 nan 8.290 nan 0.000 0.533 399 N N -0.339 118.435 118.700 0.123 0.000 2.705 399 N HA -0.127 4.623 4.740 0.017 0.000 0.255 399 N C -1.279 174.307 175.510 0.126 0.000 1.008 399 N CA 1.312 54.425 53.050 0.105 0.000 0.742 399 N CB -0.330 38.200 38.487 0.072 0.000 0.906 399 N HN 0.629 nan 8.380 nan 0.000 0.541 400 P HA 0.309 nan 4.420 nan 0.000 0.276 400 P C -2.676 174.716 177.300 0.154 0.000 1.261 400 P CA -1.225 61.999 63.100 0.206 0.000 0.800 400 P CB 0.275 32.171 31.700 0.327 0.000 1.066 401 P HA 0.142 nan 4.420 nan 0.000 0.267 401 P C -0.388 176.956 177.300 0.074 0.000 1.205 401 P CA 0.793 63.947 63.100 0.090 0.000 0.765 401 P CB 0.143 31.928 31.700 0.142 0.000 0.828 402 I N 4.102 124.640 120.570 -0.053 0.000 2.545 402 I HA 0.337 4.517 4.170 0.017 0.000 0.292 402 I C -0.546 175.447 176.117 -0.207 0.000 1.040 402 I CA -0.822 60.469 61.300 -0.014 0.000 1.068 402 I CB 1.506 39.537 38.000 0.053 0.000 1.251 402 I HN 0.336 nan 8.210 nan 0.000 0.424 403 Y N 4.898 125.251 120.300 0.087 0.000 2.361 403 Y HA 0.406 4.967 4.550 0.018 0.000 0.337 403 Y C 0.299 176.260 175.900 0.101 0.000 0.965 403 Y CA -0.868 57.277 58.100 0.074 0.000 1.091 403 Y CB 1.939 40.454 38.460 0.092 0.000 1.182 403 Y HN 0.239 nan 8.280 nan 0.000 0.450 404 I N 4.063 124.789 120.570 0.260 0.000 2.357 404 I HA 0.001 4.181 4.170 0.017 0.000 0.300 404 I C 1.313 177.546 176.117 0.194 0.000 1.159 404 I CA 0.136 61.567 61.300 0.220 0.000 1.339 404 I CB -0.351 37.818 38.000 0.282 0.000 1.458 404 I HN 0.749 nan 8.210 nan 0.000 0.577 405 T N 2.033 116.646 114.554 0.098 0.000 3.113 405 T HA 0.132 4.492 4.350 0.017 0.000 0.263 405 T C 0.579 175.263 174.700 -0.027 0.000 1.143 405 T CA 0.401 62.451 62.100 -0.083 0.000 1.090 405 T CB 0.160 68.890 68.868 -0.229 0.000 0.922 405 T HN 0.571 nan 8.240 nan 0.000 0.521 406 E N 0.671 120.871 120.200 -0.001 0.000 2.363 406 E HA 0.445 4.805 4.350 0.017 0.000 0.281 406 E C -1.431 175.060 176.600 -0.182 0.000 0.953 406 E CA -0.787 55.609 56.400 -0.006 0.000 0.778 406 E CB 1.783 31.427 29.700 -0.094 0.000 1.220 406 E HN 0.205 nan 8.360 nan 0.000 0.431 407 N N 1.613 120.209 118.700 -0.174 0.000 2.929 407 N HA 0.403 5.153 4.740 0.017 0.000 0.245 407 N C -1.324 174.250 175.510 0.107 0.000 1.081 407 N CA 0.014 52.947 53.050 -0.195 0.000 1.048 407 N CB 1.790 40.328 38.487 0.085 0.000 1.629 407 N HN 0.700 nan 8.380 nan 0.000 0.598 408 G N 1.686 110.559 108.800 0.121 0.000 2.321 408 G HA2 0.436 4.407 3.960 0.017 0.000 0.296 408 G HA3 0.436 4.407 3.960 0.017 0.000 0.296 408 G C -1.654 173.231 174.900 -0.025 0.000 1.287 408 G CA -0.472 44.752 45.100 0.208 0.000 0.846 408 G HN 0.698 nan 8.290 nan 0.000 0.508 409 I N -2.676 117.808 120.570 -0.143 0.000 3.074 409 I HA 0.915 5.095 4.170 0.017 0.000 0.310 409 I C -0.033 175.675 176.117 -0.683 0.000 1.153 409 I CA -1.345 59.702 61.300 -0.422 0.000 0.993 409 I CB 2.441 40.073 38.000 -0.613 0.000 1.237 409 I HN 0.987 nan 8.210 nan 0.000 0.443 410 G N 1.701 109.862 108.800 -1.066 0.000 2.437 410 G HA2 0.420 4.390 3.960 0.017 0.000 0.315 410 G HA3 0.420 4.390 3.960 0.017 0.000 0.315 410 G C -1.240 173.351 174.900 -0.515 0.000 1.210 410 G CA -0.326 44.030 45.100 -1.241 0.000 0.943 410 G HN 0.621 nan 8.290 nan 0.000 0.471 411 D N 1.963 122.177 120.400 -0.310 0.000 2.339 411 D HA 0.144 4.794 4.640 0.017 0.000 0.256 411 D C 0.807 177.054 176.300 -0.088 0.000 1.214 411 D CA 0.069 53.978 54.000 -0.151 0.000 0.877 411 D CB 1.881 42.638 40.800 -0.072 0.000 1.111 411 D HN 0.071 nan 8.370 nan 0.000 0.478 412 V N 3.073 122.944 119.914 -0.070 0.000 2.599 412 V HA 0.005 4.135 4.120 0.017 0.000 0.300 412 V C 0.475 176.579 176.094 0.016 0.000 1.034 412 V CA 0.437 62.727 62.300 -0.017 0.000 1.115 412 V CB 0.867 32.685 31.823 -0.008 0.000 0.934 412 V HN 0.491 nan 8.190 nan 0.000 0.485 413 D N 2.964 123.391 120.400 0.044 0.000 2.323 413 D HA 0.330 4.981 4.640 0.017 0.000 0.242 413 D C -0.473 175.871 176.300 0.073 0.000 1.347 413 D CA -0.177 53.860 54.000 0.061 0.000 0.988 413 D CB 1.696 42.544 40.800 0.081 0.000 1.314 413 D HN 0.564 nan 8.370 nan 0.000 0.564 414 T N 1.484 116.076 114.554 0.063 0.000 2.940 414 T HA 0.287 4.648 4.350 0.017 0.000 0.288 414 T C 1.027 175.763 174.700 0.059 0.000 1.045 414 T CA -0.576 61.566 62.100 0.069 0.000 1.018 414 T CB 1.678 70.587 68.868 0.067 0.000 1.151 414 T HN 0.271 nan 8.240 nan 0.000 0.529 415 K N 0.546 120.983 120.400 0.061 0.000 2.057 415 K HA -0.116 4.214 4.320 0.017 0.000 0.207 415 K C 1.546 178.171 176.600 0.041 0.000 1.049 415 K CA 1.827 58.144 56.287 0.049 0.000 0.931 415 K CB -0.066 32.465 32.500 0.051 0.000 0.714 415 K HN 0.532 nan 8.250 nan 0.000 0.440 416 E N -0.235 119.990 120.200 0.042 0.000 2.106 416 E HA -0.051 4.309 4.350 0.017 0.000 0.192 416 E C 0.129 176.748 176.600 0.032 0.000 0.984 416 E CA 1.011 57.432 56.400 0.036 0.000 0.806 416 E CB 0.245 29.968 29.700 0.038 0.000 0.750 416 E HN 0.087 nan 8.360 nan 0.000 0.458 417 T N 2.676 117.251 114.554 0.035 0.000 3.209 417 T HA 0.232 4.592 4.350 0.017 0.000 0.366 417 T C -2.732 171.987 174.700 0.033 0.000 1.293 417 T CA -1.387 60.731 62.100 0.030 0.000 1.417 417 T CB 1.477 70.362 68.868 0.029 0.000 1.013 417 T HN -0.018 nan 8.240 nan 0.000 0.572 418 P HA 0.189 nan 4.420 nan 0.000 0.271 418 P C -0.413 176.907 177.300 0.032 0.000 1.218 418 P CA -0.590 62.532 63.100 0.036 0.000 0.780 418 P CB 1.395 33.114 31.700 0.032 0.000 0.901 419 L N 4.855 126.104 121.223 0.044 0.000 2.270 419 L HA 0.299 4.650 4.340 0.017 0.000 0.286 419 L C -1.838 175.047 176.870 0.026 0.000 1.059 419 L CA -2.328 52.533 54.840 0.036 0.000 0.839 419 L CB 0.970 43.062 42.059 0.054 0.000 1.221 419 L HN 0.261 nan 8.230 nan 0.000 0.431 420 P HA -0.105 nan 4.420 nan 0.000 0.265 420 P C 0.638 177.881 177.300 -0.095 0.000 1.187 420 P CA -0.061 63.019 63.100 -0.033 0.000 0.766 420 P CB 0.854 32.532 31.700 -0.036 0.000 0.820 421 M N 1.896 121.405 119.600 -0.151 0.000 2.106 421 M HA -0.246 4.244 4.480 0.017 0.000 0.259 421 M C 2.038 178.116 176.300 -0.370 0.000 1.068 421 M CA 2.032 57.101 55.300 -0.385 0.000 1.100 421 M CB -0.340 32.028 32.600 -0.386 0.000 1.351 421 M HN 0.477 nan 8.290 nan 0.000 0.404 422 E N -0.321 119.749 120.200 -0.217 0.000 2.077 422 E HA -0.201 4.159 4.350 0.017 0.000 0.193 422 E C 1.796 178.327 176.600 -0.114 0.000 0.989 422 E CA 1.346 57.652 56.400 -0.157 0.000 0.800 422 E CB -0.106 29.536 29.700 -0.097 0.000 0.746 422 E HN 0.669 nan 8.360 nan 0.000 0.452 423 A N 0.831 123.597 122.820 -0.091 0.000 1.968 423 A HA 0.007 4.338 4.320 0.017 0.000 0.217 423 A C 2.298 179.847 177.584 -0.058 0.000 1.169 423 A CA 1.426 53.436 52.037 -0.045 0.000 0.638 423 A CB -0.480 18.504 19.000 -0.027 0.000 0.812 423 A HN 0.386 nan 8.150 nan 0.000 0.446 424 A N -0.205 122.544 122.820 -0.118 0.000 1.930 424 A HA 0.047 4.377 4.320 0.017 0.000 0.217 424 A C 2.098 179.601 177.584 -0.134 0.000 1.175 424 A CA 1.295 53.269 52.037 -0.105 0.000 0.627 424 A CB -0.477 18.446 19.000 -0.129 0.000 0.815 424 A HN 0.455 nan 8.150 nan 0.000 0.443 425 L N -0.264 120.825 121.223 -0.224 0.000 2.156 425 L HA -0.061 4.289 4.340 0.017 0.000 0.208 425 L C 0.394 177.196 176.870 -0.113 0.000 1.095 425 L CA 0.543 55.283 54.840 -0.166 0.000 0.770 425 L CB -0.487 41.454 42.059 -0.197 0.000 0.914 425 L HN 0.317 nan 8.230 nan 0.000 0.439 426 N N 1.815 120.475 118.700 -0.066 0.000 3.303 426 N HA 0.005 4.755 4.740 0.017 0.000 0.304 426 N C -0.397 175.105 175.510 -0.015 0.000 1.302 426 N CA 0.094 53.143 53.050 -0.003 0.000 1.213 426 N CB -0.029 38.595 38.487 0.228 0.000 1.481 426 N HN 0.283 nan 8.380 nan 0.000 0.546 427 D N -0.308 119.999 120.400 -0.155 0.000 2.801 427 D HA -0.053 4.597 4.640 0.017 0.000 0.232 427 D C 0.653 176.869 176.300 -0.140 0.000 1.128 427 D CA -0.494 53.450 54.000 -0.093 0.000 1.003 427 D CB -0.396 40.360 40.800 -0.072 0.000 1.110 427 D HN 0.251 nan 8.370 nan 0.000 0.477 428 Y N 0.558 120.848 120.300 -0.015 0.000 2.352 428 Y HA -0.118 4.443 4.550 0.017 0.000 0.292 428 Y C 2.456 178.347 175.900 -0.016 0.000 1.136 428 Y CA 0.939 59.027 58.100 -0.021 0.000 1.227 428 Y CB -0.089 38.356 38.460 -0.024 0.000 0.991 428 Y HN 0.150 nan 8.280 nan 0.000 0.545 429 K N 0.909 121.379 120.400 0.116 0.000 2.025 429 K HA -0.202 4.128 4.320 0.017 0.000 0.207 429 K C 2.359 178.999 176.600 0.067 0.000 1.049 429 K CA 1.435 57.768 56.287 0.076 0.000 0.933 429 K CB -0.134 32.385 32.500 0.031 0.000 0.714 429 K HN 0.152 nan 8.250 nan 0.000 0.438 430 R N 0.318 120.827 120.500 0.014 0.000 2.073 430 R HA -0.159 4.191 4.340 0.017 0.000 0.234 430 R C 2.244 178.588 176.300 0.075 0.000 1.134 430 R CA 1.636 57.745 56.100 0.015 0.000 0.952 430 R CB -0.507 29.777 30.300 -0.025 0.000 0.850 430 R HN 0.283 nan 8.270 nan 0.000 0.433 431 L N 1.654 122.873 121.223 -0.007 0.000 2.042 431 L HA -0.195 4.155 4.340 0.017 0.000 0.210 431 L C 1.786 178.588 176.870 -0.114 0.000 1.076 431 L CA 2.508 57.298 54.840 -0.083 0.000 0.749 431 L CB -0.878 41.075 42.059 -0.177 0.000 0.893 431 L HN 0.320 nan 8.230 nan 0.000 0.432 432 D N -2.148 118.238 120.400 -0.024 0.000 2.117 432 D HA -0.313 4.337 4.640 0.017 0.000 0.197 432 D C 2.166 178.501 176.300 0.060 0.000 0.987 432 D CA 1.477 55.465 54.000 -0.020 0.000 0.829 432 D CB -0.347 40.478 40.800 0.042 0.000 0.961 432 D HN 0.506 nan 8.370 nan 0.000 0.460 433 Y N 0.727 121.043 120.300 0.028 0.000 2.145 433 Y HA -0.099 4.461 4.550 0.017 0.000 0.286 433 Y C 1.997 178.023 175.900 0.210 0.000 1.145 433 Y CA 1.585 59.770 58.100 0.142 0.000 1.148 433 Y CB -0.300 38.232 38.460 0.121 0.000 0.981 433 Y HN 0.052 nan 8.280 nan 0.000 0.507 434 I N 0.151 120.937 120.570 0.359 0.000 2.179 434 I HA -0.353 3.828 4.170 0.017 0.000 0.242 434 I C 2.391 178.501 176.117 -0.011 0.000 1.088 434 I CA 1.694 63.147 61.300 0.255 0.000 1.357 434 I CB -0.550 37.601 38.000 0.252 0.000 1.051 434 I HN 0.321 nan 8.210 nan 0.000 0.409 435 Q N 0.390 120.056 119.800 -0.223 0.000 2.135 435 Q HA -0.223 4.127 4.340 0.017 0.000 0.204 435 Q C 2.350 178.249 176.000 -0.169 0.000 0.981 435 Q CA 1.452 57.024 55.803 -0.386 0.000 0.856 435 Q CB -0.192 28.165 28.738 -0.635 0.000 0.902 435 Q HN 0.484 nan 8.270 nan 0.000 0.425 436 R N -0.514 119.917 120.500 -0.116 0.000 2.092 436 R HA -0.113 4.237 4.340 0.017 0.000 0.231 436 R C 1.900 178.090 176.300 -0.183 0.000 1.119 436 R CA 1.324 57.343 56.100 -0.135 0.000 0.970 436 R CB -0.187 30.007 30.300 -0.177 0.000 0.864 436 R HN 0.394 nan 8.270 nan 0.000 0.440 437 H N 0.161 119.141 119.070 -0.149 0.000 2.428 437 H HA 0.024 4.590 4.556 0.017 0.000 0.296 437 H C 1.928 177.218 175.328 -0.062 0.000 1.062 437 H CA 1.247 57.240 56.048 -0.092 0.000 1.350 437 H CB 0.015 29.755 29.762 -0.037 0.000 1.403 437 H HN 0.096 nan 8.280 nan 0.000 0.533 438 I N 0.092 120.629 120.570 -0.055 0.000 2.226 438 I HA -0.268 3.912 4.170 0.017 0.000 0.245 438 I C 2.562 178.841 176.117 0.270 0.000 1.100 438 I CA 0.945 62.219 61.300 -0.043 0.000 1.374 438 I CB -0.306 37.588 38.000 -0.176 0.000 1.057 438 I HN 0.318 nan 8.210 nan 0.000 0.413 439 A N 0.372 123.312 122.820 0.200 0.000 1.908 439 A HA -0.230 4.100 4.320 0.017 0.000 0.218 439 A C 2.353 180.044 177.584 0.179 0.000 1.181 439 A CA 2.519 54.736 52.037 0.300 0.000 0.627 439 A CB -1.169 17.962 19.000 0.220 0.000 0.818 439 A HN 0.384 nan 8.150 nan 0.000 0.445 440 T N 0.542 115.134 114.554 0.062 0.000 2.803 440 T HA -0.108 4.252 4.350 0.017 0.000 0.269 440 T C 1.717 176.461 174.700 0.073 0.000 1.052 440 T CA 1.450 63.553 62.100 0.005 0.000 1.136 440 T CB -0.384 68.425 68.868 -0.098 0.000 0.864 440 T HN 0.392 nan 8.240 nan 0.000 0.467 441 L N 0.463 121.794 121.223 0.179 0.000 2.093 441 L HA -0.055 4.296 4.340 0.017 0.000 0.208 441 L C 2.632 179.621 176.870 0.198 0.000 1.085 441 L CA 1.031 56.022 54.840 0.252 0.000 0.755 441 L CB -0.429 41.870 42.059 0.400 0.000 0.904 441 L HN 0.155 nan 8.230 nan 0.000 0.435 442 K N 1.011 121.505 120.400 0.157 0.000 2.026 442 K HA -0.194 4.136 4.320 0.017 0.000 0.208 442 K C 1.832 178.356 176.600 -0.126 0.000 1.048 442 K CA 1.621 57.805 56.287 -0.170 0.000 0.929 442 K CB -0.131 32.240 32.500 -0.215 0.000 0.713 442 K HN 0.331 nan 8.250 nan 0.000 0.439 443 E N -0.231 119.932 120.200 -0.062 0.000 2.110 443 E HA -0.125 4.235 4.350 0.017 0.000 0.193 443 E C 2.025 178.595 176.600 -0.049 0.000 0.988 443 E CA 1.383 57.737 56.400 -0.077 0.000 0.804 443 E CB -0.077 29.587 29.700 -0.059 0.000 0.745 443 E HN 0.242 nan 8.360 nan 0.000 0.458 444 S N 0.987 116.681 115.700 -0.010 0.000 2.368 444 S HA -0.096 4.384 4.470 0.017 0.000 0.224 444 S C 2.069 176.676 174.600 0.011 0.000 1.029 444 S CA 0.724 58.929 58.200 0.009 0.000 0.988 444 S CB -0.158 63.068 63.200 0.043 0.000 0.838 444 S HN 0.195 nan 8.310 nan 0.000 0.462 445 I N 1.904 122.480 120.570 0.010 0.000 2.226 445 I HA -0.207 3.973 4.170 0.017 0.000 0.245 445 I C 1.866 177.965 176.117 -0.031 0.000 1.100 445 I CA 1.164 62.467 61.300 0.004 0.000 1.374 445 I CB -0.444 37.539 38.000 -0.028 0.000 1.057 445 I HN 0.174 nan 8.210 nan 0.000 0.413 446 D N 0.776 121.135 120.400 -0.068 0.000 2.263 446 D HA -0.090 4.560 4.640 0.017 0.000 0.208 446 D C 2.011 178.282 176.300 -0.048 0.000 0.971 446 D CA 1.121 55.076 54.000 -0.076 0.000 0.867 446 D CB -0.035 40.698 40.800 -0.112 0.000 0.929 446 D HN 0.362 nan 8.370 nan 0.000 0.492 447 L N -0.656 120.547 121.223 -0.034 0.000 2.612 447 L HA 0.187 4.537 4.340 0.017 0.000 0.230 447 L C 1.440 178.305 176.870 -0.009 0.000 1.140 447 L CA 0.268 55.094 54.840 -0.022 0.000 0.896 447 L CB 0.084 42.132 42.059 -0.019 0.000 1.065 447 L HN 0.085 nan 8.230 nan 0.000 0.447 448 G N -0.343 108.455 108.800 -0.003 0.000 2.157 448 G HA2 -0.284 3.687 3.960 0.017 0.000 0.239 448 G HA3 -0.284 3.687 3.960 0.017 0.000 0.239 448 G C 0.408 175.324 174.900 0.027 0.000 0.982 448 G CA 0.328 45.434 45.100 0.010 0.000 0.650 448 G HN 0.346 nan 8.290 nan 0.000 0.527 449 S N -0.173 115.547 115.700 0.033 0.000 2.558 449 S HA 0.264 4.744 4.470 0.017 0.000 0.288 449 S C 1.072 175.715 174.600 0.072 0.000 1.318 449 S CA 0.579 58.811 58.200 0.053 0.000 1.056 449 S CB 0.685 63.923 63.200 0.063 0.000 0.853 449 S HN 0.412 nan 8.310 nan 0.000 0.505 450 N N 3.646 122.389 118.700 0.072 0.000 2.346 450 N HA 0.071 4.821 4.740 0.017 0.000 0.225 450 N C -0.226 175.315 175.510 0.053 0.000 1.144 450 N CA -0.163 52.930 53.050 0.071 0.000 0.837 450 N CB -0.206 38.323 38.487 0.070 0.000 1.069 450 N HN 0.440 nan 8.380 nan 0.000 0.487 451 V N 0.874 120.842 119.914 0.090 0.000 2.637 451 V HA 0.084 4.214 4.120 0.017 0.000 0.296 451 V C 0.537 176.673 176.094 0.070 0.000 1.046 451 V CA 0.485 62.824 62.300 0.066 0.000 1.066 451 V CB 1.253 33.190 31.823 0.189 0.000 0.968 451 V HN 0.312 nan 8.190 nan 0.000 0.483 452 Q N 4.825 124.385 119.800 -0.400 0.000 2.185 452 Q HA 0.376 4.726 4.340 0.017 0.000 0.234 452 Q C 0.397 175.487 176.000 -1.516 0.000 0.819 452 Q CA 0.735 56.114 55.803 -0.707 0.000 0.961 452 Q CB 1.616 29.916 28.738 -0.731 0.000 1.140 452 Q HN 0.945 nan 8.270 nan 0.000 0.492 453 G N 0.106 108.134 108.800 -1.287 0.000 2.576 453 G HA2 0.448 4.418 3.960 0.017 0.000 0.290 453 G HA3 0.448 4.418 3.960 0.017 0.000 0.290 453 G C -2.415 172.268 174.900 -0.361 0.000 1.442 453 G CA -0.548 43.926 45.100 -1.044 0.000 0.792 453 G HN -0.006 nan 8.290 nan 0.000 0.491 454 Y N 0.026 119.989 120.300 -0.562 0.000 2.396 454 Y HA 0.739 5.300 4.550 0.017 0.000 0.332 454 Y C -1.933 173.823 175.900 -0.241 0.000 1.034 454 Y CA -1.569 56.429 58.100 -0.169 0.000 1.057 454 Y CB 1.762 40.197 38.460 -0.042 0.000 1.220 454 Y HN 0.414 nan 8.280 nan 0.000 0.440 455 F N 5.138 124.751 119.950 -0.561 0.000 2.460 455 F HA 0.692 5.229 4.527 0.017 0.000 0.341 455 F C 0.322 175.826 175.800 -0.493 0.000 1.130 455 F CA -0.833 56.948 58.000 -0.365 0.000 0.962 455 F CB 1.582 40.465 39.000 -0.195 0.000 1.171 455 F HN 0.724 nan 8.300 nan 0.000 0.436 456 A N 4.813 127.556 122.820 -0.129 0.000 2.492 456 A HA 0.031 4.361 4.320 0.017 0.000 0.254 456 A C -0.410 177.268 177.584 0.158 0.000 1.091 456 A CA -0.392 51.664 52.037 0.031 0.000 0.768 456 A CB 0.143 19.259 19.000 0.194 0.000 1.028 456 A HN 0.904 nan 8.150 nan 0.000 0.498 457 W N 3.008 124.334 121.300 0.045 0.000 2.304 457 W HA 0.375 5.044 4.660 0.016 0.000 0.313 457 W C -0.523 176.094 176.519 0.162 0.000 1.323 457 W CA 0.453 57.861 57.345 0.104 0.000 1.223 457 W CB 0.537 30.088 29.460 0.152 0.000 1.237 457 W HN 0.901 nan 8.180 nan 0.000 0.535 458 S N 4.838 119.836 115.700 -1.170 0.000 3.740 458 S HA -0.222 4.258 4.470 0.017 0.000 0.713 458 S C 0.619 175.008 174.600 -0.351 0.000 0.505 458 S CA 0.234 57.839 58.200 -0.992 0.000 1.448 458 S CB -1.298 61.473 63.200 -0.716 0.000 0.874 458 S HN 0.702 nan 8.310 nan 0.000 1.048 459 L N 2.857 123.934 121.223 -0.244 0.000 2.093 459 L HA 0.139 4.489 4.340 0.017 0.000 0.208 459 L C 0.446 177.263 176.870 -0.089 0.000 1.085 459 L CA 1.774 56.569 54.840 -0.075 0.000 0.755 459 L CB -0.007 42.056 42.059 0.006 0.000 0.904 459 L HN 0.648 nan 8.230 nan 0.000 0.435 460 L N -0.460 120.682 121.223 -0.136 0.000 2.323 460 L HA 0.392 4.743 4.340 0.017 0.000 0.265 460 L C -0.784 176.032 176.870 -0.090 0.000 1.012 460 L CA -1.129 53.656 54.840 -0.092 0.000 0.820 460 L CB 1.474 43.486 42.059 -0.077 0.000 1.334 460 L HN -0.174 nan 8.230 nan 0.000 0.427 461 D N 2.058 122.434 120.400 -0.042 0.000 2.351 461 D HA 0.278 4.928 4.640 0.017 0.000 0.251 461 D C -0.577 175.735 176.300 0.019 0.000 1.137 461 D CA 0.276 54.276 54.000 -0.001 0.000 0.879 461 D CB 0.684 41.459 40.800 -0.042 0.000 1.181 461 D HN 0.665 nan 8.370 nan 0.000 0.448 462 N N 0.174 118.911 118.700 0.061 0.000 3.439 462 N HA 0.209 4.959 4.740 0.017 0.000 0.313 462 N C -0.909 174.583 175.510 -0.031 0.000 1.598 462 N CA -0.773 52.330 53.050 0.088 0.000 0.830 462 N CB 0.630 39.077 38.487 -0.067 0.000 1.849 462 N HN 0.170 nan 8.380 nan 0.000 0.598 463 F N 1.298 120.959 119.950 -0.482 0.000 2.538 463 F HA 0.150 4.688 4.527 0.017 0.000 0.371 463 F C 0.397 175.729 175.800 -0.780 0.000 1.087 463 F CA 0.172 57.565 58.000 -1.011 0.000 1.250 463 F CB 0.485 38.875 39.000 -1.016 0.000 1.110 463 F HN 0.329 nan 8.300 nan 0.000 0.570 464 E N 6.955 126.414 120.200 -1.235 0.000 3.269 464 E HA 0.074 4.434 4.350 0.017 0.000 0.221 464 E C -0.218 175.864 176.600 -0.864 0.000 1.113 464 E CA -0.163 55.728 56.400 -0.848 0.000 1.385 464 E CB -0.298 29.224 29.700 -0.296 0.000 1.345 464 E HN 0.867 nan 8.360 nan 0.000 0.435 465 W N 0.092 120.797 121.300 -0.992 0.000 2.152 465 W HA -0.441 4.229 4.660 0.016 0.000 0.285 465 W C 1.526 177.907 176.519 -0.230 0.000 1.275 465 W CA 1.038 58.025 57.345 -0.598 0.000 1.220 465 W CB -1.867 27.305 29.460 -0.479 0.000 0.889 465 W HN 0.428 nan 8.180 nan 0.000 0.529 466 F N 0.032 120.324 119.950 0.570 0.000 2.408 466 F HA 0.290 4.827 4.527 0.017 0.000 0.300 466 F C 1.773 177.698 175.800 0.208 0.000 1.090 466 F CA 1.171 59.449 58.000 0.465 0.000 1.427 466 F CB -1.614 37.690 39.000 0.507 0.000 1.070 466 F HN 0.195 nan 8.300 nan 0.000 0.549 467 A N 0.432 123.133 122.820 -0.198 0.000 2.218 467 A HA 0.487 4.817 4.320 0.017 0.000 0.209 467 A C 2.058 179.538 177.584 -0.173 0.000 1.168 467 A CA 0.632 52.618 52.037 -0.085 0.000 0.804 467 A CB -1.363 17.543 19.000 -0.157 0.000 0.834 467 A HN 0.849 nan 8.150 nan 0.000 0.482 468 G N -0.231 108.280 108.800 -0.481 0.000 2.651 468 G HA2 -0.350 3.620 3.960 0.017 0.000 0.315 468 G HA3 -0.350 3.620 3.960 0.017 0.000 0.315 468 G C 0.291 174.791 174.900 -0.666 0.000 1.258 468 G CA 0.851 45.544 45.100 -0.678 0.000 1.002 468 G HN 0.566 nan 8.290 nan 0.000 0.551 469 F N 2.290 122.212 119.950 -0.047 0.000 2.668 469 F HA 0.315 4.851 4.527 0.016 0.000 0.297 469 F C 2.524 178.329 175.800 0.008 0.000 1.124 469 F CA 0.988 58.984 58.000 -0.008 0.000 1.353 469 F CB 0.395 39.425 39.000 0.050 0.000 0.992 469 F HN 0.517 nan 8.300 nan 0.000 0.524 470 T N -3.285 111.342 114.554 0.121 0.000 3.118 470 T HA 0.082 4.443 4.350 0.017 0.000 0.260 470 T C 0.483 175.238 174.700 0.091 0.000 1.139 470 T CA 0.495 62.663 62.100 0.113 0.000 1.085 470 T CB -0.173 68.757 68.868 0.104 0.000 0.934 470 T HN 0.229 nan 8.240 nan 0.000 0.518 471 E N 0.443 120.698 120.200 0.092 0.000 2.292 471 E HA 0.481 4.842 4.350 0.017 0.000 0.272 471 E C -1.025 175.642 176.600 0.111 0.000 0.881 471 E CA -0.852 55.590 56.400 0.071 0.000 0.754 471 E CB 2.099 31.855 29.700 0.095 0.000 1.201 471 E HN 0.169 nan 8.360 nan 0.000 0.425 472 R N 2.370 122.894 120.500 0.040 0.000 2.275 472 R HA 0.252 4.602 4.340 0.017 0.000 0.326 472 R C -0.332 175.980 176.300 0.019 0.000 0.973 472 R CA -0.206 55.941 56.100 0.078 0.000 0.854 472 R CB 0.615 30.968 30.300 0.087 0.000 1.156 472 R HN 0.609 nan 8.270 nan 0.000 0.487 473 Y N 0.460 120.777 120.300 0.029 0.000 2.457 473 Y HA 0.177 4.738 4.550 0.017 0.000 0.263 473 Y C 1.639 177.517 175.900 -0.036 0.000 1.164 473 Y CA -0.101 58.022 58.100 0.039 0.000 1.274 473 Y CB 0.871 39.416 38.460 0.141 0.000 1.097 473 Y HN 0.657 nan 8.280 nan 0.000 0.523 474 G N 0.670 109.519 108.800 0.081 0.000 2.569 474 G HA2 0.269 4.239 3.960 0.017 0.000 0.249 474 G HA3 0.269 4.239 3.960 0.017 0.000 0.249 474 G C 0.986 175.910 174.900 0.041 0.000 1.216 474 G CA -0.307 44.800 45.100 0.012 0.000 0.845 474 G HN 0.438 nan 8.290 nan 0.000 0.568 475 I N -1.569 119.019 120.570 0.029 0.000 3.860 475 I HA 0.296 4.476 4.170 0.017 0.000 0.319 475 I C -0.314 175.835 176.117 0.053 0.000 1.279 475 I CA -0.059 61.271 61.300 0.050 0.000 1.220 475 I CB 0.148 38.185 38.000 0.062 0.000 1.027 475 I HN 0.004 nan 8.210 nan 0.000 0.428 476 V N 1.339 121.284 119.914 0.051 0.000 2.487 476 V HA 0.295 4.425 4.120 0.017 0.000 0.298 476 V C -0.826 175.346 176.094 0.130 0.000 1.028 476 V CA -0.707 61.638 62.300 0.076 0.000 0.860 476 V CB 1.562 33.396 31.823 0.018 0.000 0.991 476 V HN 0.168 nan 8.190 nan 0.000 0.427 477 Y N 4.741 125.077 120.300 0.060 0.000 2.425 477 Y HA 0.478 5.038 4.550 0.017 0.000 0.331 477 Y C -0.079 175.886 175.900 0.109 0.000 1.157 477 Y CA 0.043 58.195 58.100 0.086 0.000 1.372 477 Y CB 1.229 39.758 38.460 0.115 0.000 1.253 477 Y HN 0.388 nan 8.280 nan 0.000 0.536 478 V N 6.483 126.119 119.914 -0.464 0.000 2.376 478 V HA 0.134 4.264 4.120 0.017 0.000 0.287 478 V C -0.746 175.028 176.094 -0.534 0.000 1.015 478 V CA -1.000 61.105 62.300 -0.326 0.000 0.834 478 V CB 1.373 33.079 31.823 -0.196 0.000 1.001 478 V HN 0.695 nan 8.190 nan 0.000 0.428 479 D N 4.286 124.552 120.400 -0.223 0.000 2.483 479 D HA 0.191 4.841 4.640 0.017 0.000 0.220 479 D C 1.371 177.609 176.300 -0.104 0.000 1.173 479 D CA -0.156 53.774 54.000 -0.117 0.000 0.964 479 D CB 0.539 41.468 40.800 0.215 0.000 1.046 479 D HN 0.401 nan 8.370 nan 0.000 0.517 480 R N 2.058 122.442 120.500 -0.193 0.000 2.193 480 R HA -0.085 4.266 4.340 0.017 0.000 0.229 480 R C 1.429 177.655 176.300 -0.123 0.000 1.110 480 R CA 0.871 56.856 56.100 -0.191 0.000 0.988 480 R CB 0.061 30.158 30.300 -0.338 0.000 0.871 480 R HN 0.514 nan 8.270 nan 0.000 0.458 481 N N 0.110 118.761 118.700 -0.081 0.000 2.216 481 N HA -0.115 4.636 4.740 0.017 0.000 0.183 481 N C 1.277 176.777 175.510 -0.017 0.000 1.017 481 N CA 0.620 53.645 53.050 -0.042 0.000 0.861 481 N CB 0.036 38.513 38.487 -0.016 0.000 0.986 481 N HN 0.279 nan 8.380 nan 0.000 0.428 482 N N 0.295 118.999 118.700 0.007 0.000 2.185 482 N HA 0.051 4.801 4.740 0.017 0.000 0.243 482 N C -0.334 175.173 175.510 -0.005 0.000 1.276 482 N CA 0.198 53.261 53.050 0.022 0.000 0.941 482 N CB 0.371 38.903 38.487 0.074 0.000 1.129 482 N HN -0.008 nan 8.380 nan 0.000 0.417 483 N N 0.298 118.994 118.700 -0.006 0.000 2.660 483 N HA 0.201 4.951 4.740 0.017 0.000 0.316 483 N C -1.022 174.467 175.510 -0.034 0.000 1.774 483 N CA -0.034 53.001 53.050 -0.024 0.000 0.946 483 N CB 0.127 38.599 38.487 -0.026 0.000 1.322 483 N HN 0.452 nan 8.380 nan 0.000 0.492 484 C N 0.211 119.484 119.300 -0.045 0.000 4.356 484 C HA -0.157 4.313 4.460 0.017 0.000 0.296 484 C C 0.929 175.880 174.990 -0.064 0.000 1.424 484 C CA 0.433 59.413 59.018 -0.063 0.000 2.000 484 C CB -2.991 24.718 27.740 -0.051 0.000 1.262 484 C HN 0.435 nan 8.230 nan 0.000 0.789 485 T N 0.984 115.511 114.554 -0.045 0.000 2.928 485 T HA 0.246 4.606 4.350 0.017 0.000 0.305 485 T C 0.495 175.091 174.700 -0.175 0.000 1.035 485 T CA 0.457 62.483 62.100 -0.125 0.000 1.145 485 T CB 0.436 69.248 68.868 -0.092 0.000 0.963 485 T HN 0.449 nan 8.240 nan 0.000 0.545 486 R N 1.876 122.196 120.500 -0.299 0.000 2.368 486 R HA 0.505 4.855 4.340 0.017 0.000 0.302 486 R C -1.192 174.880 176.300 -0.381 0.000 1.002 486 R CA -0.383 55.591 56.100 -0.211 0.000 0.929 486 R CB 0.778 30.994 30.300 -0.139 0.000 1.073 486 R HN 0.594 nan 8.270 nan 0.000 0.464 487 Y N 1.832 122.191 120.300 0.098 0.000 2.373 487 Y HA 0.350 4.911 4.550 0.018 0.000 0.336 487 Y C 0.155 176.096 175.900 0.069 0.000 0.979 487 Y CA -0.977 57.174 58.100 0.084 0.000 1.080 487 Y CB 1.560 40.085 38.460 0.108 0.000 1.190 487 Y HN 0.245 nan 8.280 nan 0.000 0.446 488 M N 3.729 123.420 119.600 0.151 0.000 2.245 488 M HA 0.154 4.644 4.480 0.017 0.000 0.344 488 M C -0.128 176.220 176.300 0.079 0.000 1.170 488 M CA 0.420 55.773 55.300 0.087 0.000 1.135 488 M CB 0.557 33.182 32.600 0.042 0.000 1.574 488 M HN 0.673 nan 8.290 nan 0.000 0.452 489 K N 1.446 121.877 120.400 0.052 0.000 2.177 489 K HA 0.185 4.515 4.320 0.017 0.000 0.238 489 K C 0.892 177.472 176.600 -0.034 0.000 1.015 489 K CA -0.910 55.379 56.287 0.003 0.000 0.922 489 K CB 0.848 33.353 32.500 0.009 0.000 1.127 489 K HN 0.461 nan 8.250 nan 0.000 0.469 490 E N 0.701 120.829 120.200 -0.120 0.000 2.160 490 E HA -0.169 4.191 4.350 0.017 0.000 0.195 490 E C 1.921 178.477 176.600 -0.073 0.000 0.991 490 E CA 1.682 57.978 56.400 -0.172 0.000 0.810 490 E CB -0.271 29.117 29.700 -0.520 0.000 0.742 490 E HN 0.669 nan 8.360 nan 0.000 0.466 491 S N 0.967 116.632 115.700 -0.059 0.000 2.356 491 S HA -0.081 4.399 4.470 0.017 0.000 0.223 491 S C 2.279 176.955 174.600 0.127 0.000 1.032 491 S CA 1.202 59.434 58.200 0.054 0.000 1.005 491 S CB -0.335 62.891 63.200 0.044 0.000 0.867 491 S HN 0.262 nan 8.310 nan 0.000 0.449 492 A N 2.343 125.204 122.820 0.069 0.000 1.902 492 A HA -0.046 4.284 4.320 0.017 0.000 0.217 492 A C 2.268 179.877 177.584 0.040 0.000 1.181 492 A CA 1.576 53.645 52.037 0.054 0.000 0.623 492 A CB -0.607 18.413 19.000 0.034 0.000 0.818 492 A HN 0.592 nan 8.150 nan 0.000 0.443 493 K N -1.888 118.538 120.400 0.044 0.000 2.057 493 K HA -0.201 4.129 4.320 0.017 0.000 0.207 493 K C 1.806 178.439 176.600 0.055 0.000 1.049 493 K CA 1.572 57.880 56.287 0.035 0.000 0.931 493 K CB -0.268 32.253 32.500 0.035 0.000 0.714 493 K HN 0.732 nan 8.250 nan 0.000 0.440 494 W N 1.778 123.051 121.300 -0.044 0.000 2.381 494 W HA -0.114 4.556 4.660 0.017 0.000 0.301 494 W C 1.448 177.957 176.519 -0.016 0.000 1.205 494 W CA 1.084 58.409 57.345 -0.034 0.000 1.285 494 W CB -0.295 29.130 29.460 -0.059 0.000 1.133 494 W HN -0.085 nan 8.180 nan 0.000 0.521 495 L N 0.999 122.126 121.223 -0.159 0.000 2.079 495 L HA -0.264 4.087 4.340 0.017 0.000 0.210 495 L C 2.711 179.407 176.870 -0.290 0.000 1.081 495 L CA 2.059 56.676 54.840 -0.372 0.000 0.752 495 L CB -0.937 41.075 42.059 -0.078 0.000 0.896 495 L HN 0.018 nan 8.230 nan 0.000 0.433 496 K N 0.492 120.790 120.400 -0.170 0.000 2.026 496 K HA -0.275 4.055 4.320 0.017 0.000 0.208 496 K C 2.057 178.549 176.600 -0.180 0.000 1.048 496 K CA 1.940 58.149 56.287 -0.131 0.000 0.929 496 K CB -0.123 32.331 32.500 -0.077 0.000 0.713 496 K HN 0.288 nan 8.250 nan 0.000 0.439 497 E N -0.279 119.790 120.200 -0.218 0.000 2.085 497 E HA -0.230 4.130 4.350 0.017 0.000 0.194 497 E C 1.922 178.328 176.600 -0.322 0.000 0.994 497 E CA 1.268 57.534 56.400 -0.224 0.000 0.801 497 E CB -0.262 29.331 29.700 -0.178 0.000 0.743 497 E HN 0.412 nan 8.360 nan 0.000 0.453 498 F N 2.009 121.509 119.950 -0.750 0.000 2.069 498 F HA -0.235 4.302 4.527 0.017 0.000 0.298 498 F C 1.982 177.457 175.800 -0.541 0.000 1.113 498 F CA 1.959 59.458 58.000 -0.834 0.000 1.214 498 F CB -0.297 37.832 39.000 -1.452 0.000 0.978 498 F HN 0.037 nan 8.300 nan 0.000 0.474 499 N N -0.272 118.240 118.700 -0.313 0.000 2.188 499 N HA -0.125 4.625 4.740 0.017 0.000 0.184 499 N C 1.803 177.170 175.510 -0.237 0.000 1.018 499 N CA 2.010 54.894 53.050 -0.277 0.000 0.858 499 N CB -0.880 37.548 38.487 -0.098 0.000 0.989 499 N HN 0.516 nan 8.380 nan 0.000 0.426 500 T N -2.268 112.165 114.554 -0.200 0.000 3.081 500 T HA 0.458 4.818 4.350 0.017 0.000 0.250 500 T C 0.966 175.574 174.700 -0.152 0.000 1.100 500 T CA -0.104 61.908 62.100 -0.145 0.000 1.038 500 T CB 0.110 68.914 68.868 -0.105 0.000 0.962 500 T HN 0.163 nan 8.240 nan 0.000 0.516 501 A N 0.000 122.695 122.820 -0.208 0.000 2.254 501 A HA 0.000 4.330 4.320 0.017 0.000 0.244 501 A CA 0.000 51.931 52.037 -0.177 0.000 0.836 501 A CB 0.000 18.864 19.000 -0.226 0.000 0.831 501 A HN 0.000 nan 8.150 nan 0.000 0.486