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 3iyu_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MASLIYRQLL TNSYTVDLSD EIQEIGSTKX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXEMQYNRD ITIRFKFASS IVKSGGLGYK WSEISFKPAN DATA SEQUENCE YQYTYTRDGE EVTAHTTCSV NGMNDFNFNG GSLPTDFVIS RYEVIKENSY DATA SEQUENCE VYVDYWDDSQ AFRNMVYVRS LAANLNSVIC TGGDYSFALP VGQWPVMTGG DATA SEQUENCE AVSLHSAGVT LSTQFTDFVS LNSLRFRFRL TVEEPSFSIT RTRVSRLYGL DATA SEQUENCE PAANPNNGKE YYEVAGRFSL ISLXXXXXXX XXXXXXXXXX XXXXXXXXGE DATA SEQUENCE LREEFNALSQ EIAMSQLIDL ALLPLDMFSM FSGIKSTIDA AKSMATSVMK DATA SEQUENCE KFKKSGLANS VSTLTDSLSD AASSISRGAS IRSVGSSASA WTDVSTQITD DATA SEQUENCE VSSSVSSIST QTSTISRRLR LKEMATQTEG MNFDDISAAV LKTKIDRSTQ DATA SEQUENCE ISPNTLPDIV TEASEKFIPN RAYRVINNDE VFEAGTDGRF FAYRVETFDE DATA SEQUENCE IPFDVQKFAD LVTDSPVISA IIDFKTLKNL NDNYGISRQQ AFNLLRSDPR DATA SEQUENCE VLREFINQDN PIIRNRIEQL IMQCRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 A N 0.873 123.710 122.820 0.028 0.000 1.958 2 A HA -0.169 4.151 4.320 0.000 0.000 0.221 2 A C 2.324 179.932 177.584 0.039 0.000 1.178 2 A CA 3.516 55.564 52.037 0.019 0.000 0.642 2 A CB -1.112 17.830 19.000 -0.097 0.000 0.816 2 A HN 0.688 nan 8.150 nan 0.000 0.453 3 S N -0.486 115.229 115.700 0.024 0.000 2.393 3 S HA -0.244 4.226 4.470 0.000 0.000 0.235 3 S C 1.802 176.469 174.600 0.111 0.000 1.061 3 S CA 1.901 60.138 58.200 0.061 0.000 1.129 3 S CB -0.628 62.605 63.200 0.055 0.000 1.011 3 S HN 0.490 nan 8.310 nan 0.000 0.436 4 L N 1.667 122.949 121.223 0.097 0.000 1.886 4 L HA -0.081 4.259 4.340 0.000 0.000 0.226 4 L C 2.423 179.374 176.870 0.136 0.000 1.091 4 L CA 1.784 56.685 54.840 0.102 0.000 0.799 4 L CB -0.919 41.191 42.059 0.084 0.000 0.889 4 L HN 0.551 nan 8.230 nan 0.000 0.429 5 I N -1.364 119.289 120.570 0.138 0.000 2.600 5 I HA -0.540 3.630 4.170 0.000 0.000 0.230 5 I C 2.475 178.692 176.117 0.168 0.000 0.913 5 I CA 2.298 63.691 61.300 0.156 0.000 1.228 5 I CB -0.465 37.650 38.000 0.192 0.000 0.943 5 I HN 0.235 nan 8.210 nan 0.000 0.391 6 Y N 1.155 121.472 120.300 0.028 0.000 2.079 6 Y HA -0.195 4.355 4.550 0.000 0.000 0.267 6 Y C 3.013 178.916 175.900 0.005 0.000 1.104 6 Y CA 2.432 60.555 58.100 0.038 0.000 1.086 6 Y CB -0.995 37.545 38.460 0.133 0.000 0.989 6 Y HN 0.162 nan 8.280 nan 0.000 0.477 7 R N -0.240 120.414 120.500 0.257 0.000 2.113 7 R HA -0.269 4.071 4.340 0.000 0.000 0.244 7 R C 2.183 178.519 176.300 0.060 0.000 1.142 7 R CA 1.795 57.985 56.100 0.150 0.000 0.953 7 R CB -0.550 29.837 30.300 0.144 0.000 0.860 7 R HN 0.443 nan 8.270 nan 0.000 0.438 8 Q N 0.613 120.445 119.800 0.053 0.000 2.182 8 Q HA -0.234 4.106 4.340 0.000 0.000 0.213 8 Q C 2.202 178.166 176.000 -0.060 0.000 1.000 8 Q CA 1.710 57.520 55.803 0.012 0.000 0.889 8 Q CB -0.279 28.477 28.738 0.031 0.000 0.932 8 Q HN 0.451 nan 8.270 nan 0.000 0.415 9 L N -0.193 120.948 121.223 -0.138 0.000 1.961 9 L HA -0.198 4.142 4.340 0.000 0.000 0.209 9 L C 2.502 179.254 176.870 -0.197 0.000 1.075 9 L CA 0.986 55.664 54.840 -0.269 0.000 0.749 9 L CB -0.849 40.844 42.059 -0.610 0.000 0.890 9 L HN 0.196 nan 8.230 nan 0.000 0.433 10 L N -0.283 120.865 121.223 -0.126 0.000 2.357 10 L HA -0.220 4.120 4.340 0.000 0.000 0.220 10 L C 2.501 179.374 176.870 0.005 0.000 1.123 10 L CA 1.161 56.007 54.840 0.010 0.000 0.782 10 L CB -0.991 41.141 42.059 0.121 0.000 0.910 10 L HN 0.427 nan 8.230 nan 0.000 0.442 11 T N -1.107 113.439 114.554 -0.014 0.000 2.851 11 T HA -0.063 4.287 4.350 0.000 0.000 0.262 11 T C 0.917 175.583 174.700 -0.057 0.000 1.043 11 T CA 0.952 63.061 62.100 0.016 0.000 1.140 11 T CB -0.173 68.713 68.868 0.029 0.000 0.872 11 T HN 0.284 nan 8.240 nan 0.000 0.446 12 N N 1.509 120.101 118.700 -0.181 0.000 3.209 12 N HA 0.216 4.956 4.740 0.000 0.000 0.309 12 N C 1.027 176.273 175.510 -0.440 0.000 1.384 12 N CA -0.189 52.603 53.050 -0.430 0.000 1.173 12 N CB 0.419 38.708 38.487 -0.329 0.000 1.460 12 N HN 0.337 nan 8.380 nan 0.000 0.534 13 S N -0.407 115.103 115.700 -0.317 0.000 2.502 13 S HA -0.106 4.364 4.470 0.000 0.000 0.228 13 S C 1.926 176.434 174.600 -0.153 0.000 1.061 13 S CA -0.193 57.898 58.200 -0.181 0.000 0.935 13 S CB -0.549 62.623 63.200 -0.046 0.000 0.809 13 S HN 0.472 nan 8.310 nan 0.000 0.510 14 Y N 2.652 122.949 120.300 -0.004 0.000 2.271 14 Y HA -0.115 4.436 4.550 0.000 0.000 0.284 14 Y C 1.980 177.875 175.900 -0.008 0.000 1.189 14 Y CA 1.348 59.446 58.100 -0.002 0.000 1.229 14 Y CB -2.019 36.441 38.460 -0.000 0.000 0.973 14 Y HN 0.216 nan 8.280 nan 0.000 0.537 15 T N 1.695 116.106 114.554 -0.238 0.000 2.737 15 T HA -0.205 4.145 4.350 0.000 0.000 0.265 15 T C 2.240 176.924 174.700 -0.028 0.000 1.038 15 T CA 2.475 64.528 62.100 -0.079 0.000 1.144 15 T CB -1.015 67.692 68.868 -0.268 0.000 0.866 15 T HN 0.522 nan 8.240 nan 0.000 0.434 16 V N 1.697 121.567 119.914 -0.074 0.000 2.285 16 V HA -0.379 3.741 4.120 0.000 0.000 0.260 16 V C 1.890 177.983 176.094 -0.002 0.000 1.089 16 V CA 2.408 64.684 62.300 -0.039 0.000 1.082 16 V CB -1.010 30.795 31.823 -0.030 0.000 0.681 16 V HN 0.403 nan 8.190 nan 0.000 0.452 17 D N 0.417 120.833 120.400 0.027 0.000 2.119 17 D HA -0.125 4.515 4.640 0.000 0.000 0.199 17 D C 2.299 178.619 176.300 0.033 0.000 0.987 17 D CA 2.151 56.172 54.000 0.035 0.000 0.858 17 D CB -0.308 40.524 40.800 0.053 0.000 1.008 17 D HN 0.501 nan 8.370 nan 0.000 0.450 18 L N 1.113 122.367 121.223 0.052 0.000 2.064 18 L HA -0.351 3.989 4.340 0.000 0.000 0.234 18 L C 2.892 179.777 176.870 0.025 0.000 1.103 18 L CA 2.221 57.088 54.840 0.044 0.000 0.824 18 L CB -1.219 40.880 42.059 0.066 0.000 0.919 18 L HN 0.153 nan 8.230 nan 0.000 0.447 19 S N -0.792 114.917 115.700 0.015 0.000 2.359 19 S HA -0.327 4.143 4.470 0.000 0.000 0.222 19 S C 1.840 176.440 174.600 0.001 0.000 1.038 19 S CA 1.619 59.820 58.200 0.001 0.000 1.051 19 S CB -0.778 62.412 63.200 -0.017 0.000 0.944 19 S HN 0.552 nan 8.310 nan 0.000 0.433 20 D N 1.575 121.975 120.400 -0.000 0.000 2.191 20 D HA -0.271 4.369 4.640 0.000 0.000 0.190 20 D C 1.942 178.245 176.300 0.004 0.000 1.007 20 D CA 2.068 56.068 54.000 0.000 0.000 0.865 20 D CB -0.566 40.236 40.800 0.003 0.000 0.929 20 D HN 0.782 nan 8.370 nan 0.000 0.447 21 E N -0.386 119.819 120.200 0.009 0.000 2.333 21 E HA -0.137 4.213 4.350 0.000 0.000 0.198 21 E C 2.403 179.008 176.600 0.009 0.000 1.007 21 E CA 0.274 56.680 56.400 0.010 0.000 0.845 21 E CB 0.001 29.710 29.700 0.015 0.000 0.766 21 E HN 0.426 nan 8.360 nan 0.000 0.507 22 I N 1.185 121.760 120.570 0.008 0.000 2.130 22 I HA -0.310 3.860 4.170 0.000 0.000 0.232 22 I C 2.582 178.701 176.117 0.003 0.000 1.064 22 I CA 1.417 62.722 61.300 0.007 0.000 1.338 22 I CB -0.485 37.518 38.000 0.006 0.000 1.084 22 I HN 0.169 nan 8.210 nan 0.000 0.404 23 Q N 1.139 120.939 119.800 -0.001 0.000 2.534 23 Q HA -0.259 4.081 4.340 0.000 0.000 0.218 23 Q C 1.336 177.333 176.000 -0.004 0.000 0.989 23 Q CA 1.736 57.536 55.803 -0.005 0.000 0.903 23 Q CB -0.511 28.223 28.738 -0.006 0.000 0.942 23 Q HN 0.623 nan 8.270 nan 0.000 0.501 24 E N 0.914 121.113 120.200 -0.001 0.000 2.079 24 E HA 0.035 4.385 4.350 0.000 0.000 0.191 24 E C 2.008 178.608 176.600 0.000 0.000 0.961 24 E CA 0.590 56.989 56.400 -0.001 0.000 0.823 24 E CB -0.060 29.640 29.700 0.000 0.000 0.789 24 E HN 0.295 nan 8.360 nan 0.000 0.459 25 I N 1.735 122.307 120.570 0.005 0.000 2.113 25 I HA -0.265 3.905 4.170 0.000 0.000 0.242 25 I C 2.530 178.651 176.117 0.006 0.000 1.064 25 I CA 1.648 62.953 61.300 0.008 0.000 1.320 25 I CB -0.594 37.414 38.000 0.014 0.000 1.028 25 I HN 0.212 nan 8.210 nan 0.000 0.406 26 G N -0.383 108.419 108.800 0.003 0.000 2.448 26 G HA2 -0.098 3.862 3.960 0.000 0.000 0.218 26 G HA3 -0.098 3.862 3.960 0.000 0.000 0.218 26 G C 0.996 175.890 174.900 -0.011 0.000 1.135 26 G CA 0.090 45.188 45.100 -0.004 0.000 0.784 26 G HN 0.287 nan 8.290 nan 0.000 0.543 27 S N 0.010 115.704 115.700 -0.009 0.000 2.596 27 S HA 0.370 4.840 4.470 0.000 0.000 0.260 27 S C 1.323 175.915 174.600 -0.014 0.000 1.336 27 S CA 0.098 58.290 58.200 -0.013 0.000 0.993 27 S CB 0.556 63.749 63.200 -0.012 0.000 0.923 27 S HN 0.638 nan 8.310 nan 0.000 0.567 28 T N 0.652 115.195 114.554 -0.019 0.000 2.533 28 T HA 0.028 4.378 4.350 0.000 0.000 0.366 28 T C 0.402 175.094 174.700 -0.015 0.000 1.055 28 T CA -0.002 62.086 62.100 -0.020 0.000 1.043 28 T CB -0.262 68.588 68.868 -0.029 0.000 1.044 28 T HN 0.717 nan 8.240 nan 0.000 0.535 265 M N 0.477 120.071 119.600 -0.010 0.000 2.331 265 M HA 0.272 4.752 4.480 0.000 0.000 0.249 265 M C -1.895 174.333 176.300 -0.120 0.000 1.010 265 M CA -0.036 55.217 55.300 -0.079 0.000 0.939 265 M CB 2.420 35.042 32.600 0.036 0.000 2.126 265 M HN 0.373 nan 8.290 nan 0.000 0.472 266 Q N 1.584 121.216 119.800 -0.280 0.000 2.226 266 Q HA 0.679 5.019 4.340 0.000 0.000 0.256 266 Q C -1.904 173.776 176.000 -0.533 0.000 0.962 266 Q CA -0.537 55.135 55.803 -0.219 0.000 0.887 266 Q CB 2.006 30.671 28.738 -0.121 0.000 1.282 266 Q HN 0.654 nan 8.270 nan 0.000 0.449 267 Y N 1.235 121.529 120.300 -0.010 0.000 2.433 267 Y HA 0.344 4.894 4.550 0.000 0.000 0.337 267 Y C -0.174 175.677 175.900 -0.081 0.000 1.026 267 Y CA -0.942 57.144 58.100 -0.024 0.000 1.037 267 Y CB 1.730 40.193 38.460 0.006 0.000 1.245 267 Y HN 0.651 nan 8.280 nan 0.000 0.443 268 N N 1.909 120.610 118.700 0.001 0.000 2.619 268 N HA 0.786 5.526 4.740 0.000 0.000 0.294 268 N C -1.639 173.755 175.510 -0.192 0.000 1.279 268 N CA -1.004 51.941 53.050 -0.175 0.000 0.867 268 N CB 1.686 40.080 38.487 -0.156 0.000 1.329 268 N HN 0.679 nan 8.380 nan 0.000 0.557 269 R N 0.699 120.995 120.500 -0.339 0.000 4.706 269 R HA 0.144 4.484 4.340 0.000 0.000 0.289 269 R C -1.645 174.603 176.300 -0.087 0.000 0.971 269 R CA -0.429 55.580 56.100 -0.152 0.000 1.370 269 R CB -0.286 30.007 30.300 -0.012 0.000 1.266 269 R HN 0.667 nan 8.270 nan 0.000 0.563 270 D N 2.619 123.027 120.400 0.013 0.000 2.371 270 D HA -0.016 4.624 4.640 0.000 0.000 0.231 270 D C 0.141 176.579 176.300 0.229 0.000 1.283 270 D CA 0.937 54.996 54.000 0.098 0.000 0.884 270 D CB 0.697 41.571 40.800 0.123 0.000 1.235 270 D HN 0.484 nan 8.370 nan 0.000 0.503 271 I N -1.016 119.700 120.570 0.243 0.000 2.827 271 I HA 0.197 4.367 4.170 0.000 0.000 0.298 271 I C -1.196 174.956 176.117 0.059 0.000 1.235 271 I CA -0.337 61.123 61.300 0.268 0.000 1.021 271 I CB 2.402 40.550 38.000 0.247 0.000 1.259 271 I HN 0.144 nan 8.210 nan 0.000 0.427 272 T N 7.654 122.105 114.554 -0.171 0.000 2.847 272 T HA 0.597 4.947 4.350 0.000 0.000 0.291 272 T C -0.905 173.747 174.700 -0.080 0.000 0.998 272 T CA -0.360 61.532 62.100 -0.346 0.000 0.967 272 T CB 0.335 68.728 68.868 -0.793 0.000 0.954 272 T HN 0.354 nan 8.240 nan 0.000 0.441 273 I N 5.653 126.260 120.570 0.063 0.000 2.328 273 I HA 0.477 4.647 4.170 0.000 0.000 0.287 273 I C 0.475 176.705 176.117 0.189 0.000 1.012 273 I CA -0.708 60.761 61.300 0.282 0.000 1.195 273 I CB 1.045 39.215 38.000 0.284 0.000 1.350 273 I HN 0.344 nan 8.210 nan 0.000 0.464 274 R N 6.749 127.239 120.500 -0.016 0.000 2.445 274 R HA 0.763 5.103 4.340 0.000 0.000 0.308 274 R C -1.068 175.295 176.300 0.106 0.000 0.961 274 R CA -0.577 55.331 56.100 -0.319 0.000 0.862 274 R CB 1.869 31.443 30.300 -1.210 0.000 1.144 274 R HN 0.570 nan 8.270 nan 0.000 0.447 275 F N -0.531 119.365 119.950 -0.090 0.000 2.745 275 F HA 0.630 5.157 4.527 0.000 0.000 0.316 275 F C -1.475 174.244 175.800 -0.135 0.000 1.155 275 F CA -1.273 56.705 58.000 -0.036 0.000 0.937 275 F CB 1.427 40.418 39.000 -0.015 0.000 1.361 275 F HN 0.364 nan 8.300 nan 0.000 0.472 276 K N 0.213 120.603 120.400 -0.016 0.000 2.555 276 K HA 0.614 4.934 4.320 0.000 0.000 0.279 276 K C -2.191 174.410 176.600 0.001 0.000 0.986 276 K CA -0.728 55.501 56.287 -0.096 0.000 0.880 276 K CB 2.260 34.686 32.500 -0.124 0.000 1.474 276 K HN 0.621 nan 8.250 nan 0.000 0.433 277 F N 0.373 120.486 119.950 0.271 0.000 2.410 277 F HA 0.731 5.258 4.527 0.000 0.000 0.324 277 F C 0.420 176.347 175.800 0.211 0.000 1.093 277 F CA -0.292 57.886 58.000 0.296 0.000 1.028 277 F CB 1.797 41.020 39.000 0.372 0.000 1.309 277 F HN 0.802 nan 8.300 nan 0.000 0.499 278 A N 0.004 123.088 122.820 0.440 0.000 2.566 278 A HA 0.836 5.156 4.320 0.000 0.000 0.292 278 A C -1.303 176.401 177.584 0.201 0.000 1.112 278 A CA -0.571 51.618 52.037 0.253 0.000 0.707 278 A CB 1.448 20.564 19.000 0.194 0.000 1.302 278 A HN 0.588 nan 8.150 nan 0.000 0.409 279 S N -0.331 115.415 115.700 0.076 0.000 2.595 279 S HA 0.773 5.243 4.470 0.000 0.000 0.281 279 S C -0.630 173.965 174.600 -0.010 0.000 1.117 279 S CA -0.557 57.622 58.200 -0.036 0.000 0.873 279 S CB 1.785 64.891 63.200 -0.158 0.000 1.108 279 S HN 1.121 nan 8.310 nan 0.000 0.477 280 S N 1.300 116.983 115.700 -0.029 0.000 2.605 280 S HA 0.704 5.174 4.470 0.000 0.000 0.308 280 S C -1.208 173.383 174.600 -0.015 0.000 1.113 280 S CA -0.635 57.567 58.200 0.004 0.000 1.049 280 S CB -0.046 63.173 63.200 0.032 0.000 1.001 280 S HN 0.576 nan 8.310 nan 0.000 0.480 281 I N 4.917 125.492 120.570 0.009 0.000 2.410 281 I HA 0.462 4.632 4.170 0.000 0.000 0.286 281 I C -0.995 175.181 176.117 0.098 0.000 1.009 281 I CA -0.842 60.489 61.300 0.050 0.000 1.111 281 I CB 2.037 40.044 38.000 0.011 0.000 1.262 281 I HN 0.309 nan 8.210 nan 0.000 0.443 282 V N 6.539 126.521 119.914 0.113 0.000 2.487 282 V HA 0.383 4.503 4.120 0.000 0.000 0.298 282 V C 0.037 176.135 176.094 0.006 0.000 1.028 282 V CA -0.882 61.448 62.300 0.051 0.000 0.860 282 V CB 1.840 33.687 31.823 0.040 0.000 0.991 282 V HN 0.621 nan 8.190 nan 0.000 0.427 283 K N 1.988 122.299 120.400 -0.147 0.000 2.098 283 K HA 0.572 4.892 4.320 0.000 0.000 0.261 283 K C 0.193 176.675 176.600 -0.197 0.000 0.987 283 K CA -0.394 55.671 56.287 -0.369 0.000 0.916 283 K CB 1.435 33.561 32.500 -0.623 0.000 1.039 283 K HN 0.682 nan 8.250 nan 0.000 0.455 284 S N 0.008 115.603 115.700 -0.175 0.000 2.634 284 S HA 0.253 4.723 4.470 0.000 0.000 0.261 284 S C 0.629 175.168 174.600 -0.102 0.000 1.271 284 S CA -0.710 57.440 58.200 -0.083 0.000 0.985 284 S CB 1.228 64.409 63.200 -0.031 0.000 0.968 284 S HN 0.745 nan 8.310 nan 0.000 0.568 285 G N -0.566 108.201 108.800 -0.056 0.000 2.546 285 G HA2 0.565 4.525 3.960 0.000 0.000 0.239 285 G HA3 0.565 4.525 3.960 0.000 0.000 0.239 285 G C 0.592 175.475 174.900 -0.028 0.000 1.476 285 G CA 0.021 45.091 45.100 -0.049 0.000 1.064 285 G HN 1.322 nan 8.290 nan 0.000 0.561 286 G N -1.558 107.237 108.800 -0.009 0.000 2.512 286 G HA2 -0.222 3.738 3.960 0.000 0.000 0.240 286 G HA3 -0.222 3.738 3.960 0.000 0.000 0.240 286 G C 1.061 175.984 174.900 0.038 0.000 1.246 286 G CA 0.176 45.287 45.100 0.019 0.000 0.919 286 G HN 0.959 nan 8.290 nan 0.000 0.577 287 L N 1.401 122.684 121.223 0.100 0.000 2.191 287 L HA 0.254 4.594 4.340 0.000 0.000 0.212 287 L C 2.473 179.412 176.870 0.116 0.000 1.103 287 L CA 1.792 56.734 54.840 0.169 0.000 0.769 287 L CB -0.631 41.625 42.059 0.329 0.000 0.908 287 L HN 2.220 nan 8.230 nan 0.000 0.438 288 G N -2.120 106.721 108.800 0.068 0.000 2.143 288 G HA2 -0.268 3.692 3.960 0.000 0.000 0.175 288 G HA3 -0.268 3.692 3.960 0.000 0.000 0.175 288 G C 0.196 174.999 174.900 -0.162 0.000 1.004 288 G CA -0.286 44.736 45.100 -0.130 0.000 0.671 288 G HN 0.261 nan 8.290 nan 0.000 0.512 289 Y N 0.633 120.968 120.300 0.057 0.000 2.457 289 Y HA 0.387 4.937 4.550 0.000 0.000 0.263 289 Y C 1.387 177.565 175.900 0.463 0.000 1.164 289 Y CA 0.412 58.693 58.100 0.301 0.000 1.274 289 Y CB 0.611 39.231 38.460 0.267 0.000 1.097 289 Y HN 0.163 nan 8.280 nan 0.000 0.523 290 K N -0.301 120.273 120.400 0.291 0.000 2.324 290 K HA 0.240 4.560 4.320 0.000 0.000 0.253 290 K C -1.167 175.497 176.600 0.107 0.000 0.932 290 K CA -0.581 55.889 56.287 0.305 0.000 0.799 290 K CB 1.851 34.449 32.500 0.162 0.000 1.154 290 K HN 0.004 nan 8.250 nan 0.000 0.425 291 W N 1.647 123.000 121.300 0.090 0.000 2.520 291 W HA 0.085 4.745 4.660 0.000 0.000 0.323 291 W C 1.075 177.626 176.519 0.053 0.000 1.062 291 W CA -0.520 56.887 57.345 0.105 0.000 1.215 291 W CB 2.042 31.607 29.460 0.175 0.000 1.340 291 W HN 0.796 nan 8.180 nan 0.000 0.516 292 S N 0.414 116.219 115.700 0.174 0.000 2.475 292 S HA 0.023 4.493 4.470 0.000 0.000 0.224 292 S C 0.230 174.914 174.600 0.139 0.000 1.042 292 S CA 0.356 58.627 58.200 0.119 0.000 0.935 292 S CB 0.690 63.923 63.200 0.056 0.000 0.801 292 S HN 0.580 nan 8.310 nan 0.000 0.509 293 E N -0.118 120.181 120.200 0.164 0.000 2.335 293 E HA 0.538 4.888 4.350 0.000 0.000 0.280 293 E C -1.997 174.686 176.600 0.139 0.000 0.918 293 E CA -0.722 55.761 56.400 0.138 0.000 0.765 293 E CB 1.692 31.446 29.700 0.090 0.000 1.218 293 E HN 0.375 nan 8.360 nan 0.000 0.425 294 I N 3.785 124.419 120.570 0.107 0.000 2.476 294 I HA 0.280 4.450 4.170 0.000 0.000 0.281 294 I C -0.633 175.453 176.117 -0.051 0.000 1.040 294 I CA -0.494 60.806 61.300 -0.000 0.000 1.094 294 I CB 1.620 39.592 38.000 -0.048 0.000 1.219 294 I HN 0.502 nan 8.210 nan 0.000 0.450 295 S N 4.504 120.152 115.700 -0.085 0.000 2.599 295 S HA 0.686 5.156 4.470 0.000 0.000 0.287 295 S C -0.692 173.832 174.600 -0.128 0.000 1.105 295 S CA -0.790 57.369 58.200 -0.069 0.000 0.899 295 S CB 1.691 64.927 63.200 0.059 0.000 1.100 295 S HN 0.238 nan 8.310 nan 0.000 0.482 296 F N 1.527 121.510 119.950 0.054 0.000 2.418 296 F HA 0.524 5.051 4.527 0.000 0.000 0.341 296 F C 1.132 177.000 175.800 0.113 0.000 1.120 296 F CA 0.130 58.185 58.000 0.091 0.000 1.232 296 F CB 0.818 39.889 39.000 0.119 0.000 1.175 296 F HN 0.312 nan 8.300 nan 0.000 0.569 297 K N 2.410 123.009 120.400 0.331 0.000 2.469 297 K HA 0.419 4.739 4.320 0.000 0.000 0.254 297 K C -2.788 173.966 176.600 0.255 0.000 0.939 297 K CA -2.133 54.295 56.287 0.236 0.000 0.812 297 K CB 1.926 34.520 32.500 0.157 0.000 1.301 297 K HN 0.152 nan 8.250 nan 0.000 0.433 298 P HA 0.107 nan 4.420 nan 0.000 0.266 298 P C -1.256 176.147 177.300 0.172 0.000 1.195 298 P CA 0.008 63.218 63.100 0.183 0.000 0.768 298 P CB 0.610 32.392 31.700 0.138 0.000 0.838 299 A N 2.846 125.771 122.820 0.176 0.000 2.393 299 A HA 0.506 4.826 4.320 0.000 0.000 0.306 299 A C -0.691 176.995 177.584 0.169 0.000 1.050 299 A CA -0.689 51.449 52.037 0.168 0.000 0.724 299 A CB 0.974 20.089 19.000 0.191 0.000 1.248 299 A HN 0.574 nan 8.150 nan 0.000 0.424 300 N N 0.127 118.920 118.700 0.154 0.000 2.466 300 N HA 0.616 5.356 4.740 0.000 0.000 0.294 300 N C -1.660 173.999 175.510 0.247 0.000 1.129 300 N CA -0.266 52.877 53.050 0.156 0.000 0.931 300 N CB 1.575 40.098 38.487 0.061 0.000 1.193 300 N HN 0.642 nan 8.380 nan 0.000 0.500 301 Y N 1.078 121.441 120.300 0.105 0.000 2.513 301 Y HA 0.205 4.755 4.550 0.000 0.000 0.340 301 Y C -1.533 174.475 175.900 0.181 0.000 1.055 301 Y CA -0.758 57.423 58.100 0.136 0.000 1.020 301 Y CB 1.426 39.982 38.460 0.161 0.000 1.301 301 Y HN 0.497 nan 8.280 nan 0.000 0.453 302 Q N 5.001 124.466 119.800 -0.559 0.000 2.397 302 Q HA 0.740 5.080 4.340 0.000 0.000 0.275 302 Q C -1.962 173.807 176.000 -0.386 0.000 1.090 302 Q CA -0.882 54.740 55.803 -0.301 0.000 0.809 302 Q CB 3.302 31.897 28.738 -0.237 0.000 1.362 302 Q HN 0.728 nan 8.270 nan 0.000 0.431 303 Y N -2.465 117.675 120.300 -0.268 0.000 2.779 303 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 303 Y C -1.526 174.377 175.900 0.005 0.000 1.252 303 Y CA -1.053 56.940 58.100 -0.178 0.000 1.072 303 Y CB 1.414 39.764 38.460 -0.184 0.000 1.343 303 Y HN 0.629 nan 8.280 nan 0.000 0.450 304 T N 1.755 116.410 114.554 0.168 0.000 2.893 304 T HA 0.629 4.979 4.350 0.000 0.000 0.293 304 T C -1.720 173.169 174.700 0.314 0.000 1.027 304 T CA -0.817 61.343 62.100 0.100 0.000 0.988 304 T CB 1.402 70.282 68.868 0.020 0.000 1.043 304 T HN 0.786 nan 8.240 nan 0.000 0.461 305 Y N -1.296 119.052 120.300 0.079 0.000 2.625 305 Y HA 0.774 5.324 4.550 0.000 0.000 0.338 305 Y C -0.626 175.315 175.900 0.069 0.000 1.123 305 Y CA -1.259 56.910 58.100 0.115 0.000 1.046 305 Y CB 0.748 39.326 38.460 0.197 0.000 1.299 305 Y HN 0.447 nan 8.280 nan 0.000 0.464 306 T N 3.838 118.491 114.554 0.165 0.000 2.837 306 T HA 0.619 4.969 4.350 0.000 0.000 0.285 306 T C -0.713 174.026 174.700 0.065 0.000 0.984 306 T CA -0.894 61.229 62.100 0.038 0.000 1.049 306 T CB 0.539 69.450 68.868 0.070 0.000 0.947 306 T HN 0.455 nan 8.240 nan 0.000 0.472 307 R N 2.467 122.949 120.500 -0.030 0.000 2.512 307 R HA 0.229 4.569 4.340 0.000 0.000 0.291 307 R C -1.020 175.278 176.300 -0.003 0.000 1.097 307 R CA -0.622 55.490 56.100 0.020 0.000 0.940 307 R CB 1.091 31.396 30.300 0.008 0.000 1.198 307 R HN 0.799 nan 8.270 nan 0.000 0.429 308 D N 1.690 122.102 120.400 0.019 0.000 2.723 308 D HA -0.175 4.465 4.640 0.000 0.000 0.236 308 D C 0.813 177.113 176.300 -0.001 0.000 1.138 308 D CA 1.764 55.769 54.000 0.009 0.000 0.676 308 D CB -0.727 40.075 40.800 0.003 0.000 1.069 308 D HN 1.053 nan 8.370 nan 0.000 0.430 309 G N 0.043 108.844 108.800 0.003 0.000 2.175 309 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 309 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 309 G C 0.033 174.923 174.900 -0.016 0.000 0.979 309 G CA 1.040 46.139 45.100 -0.002 0.000 0.663 309 G HN 0.602 nan 8.290 nan 0.000 0.533 310 E N 0.123 120.302 120.200 -0.034 0.000 2.238 310 E HA 0.625 4.975 4.350 0.000 0.000 0.267 310 E C -0.834 175.711 176.600 -0.092 0.000 0.887 310 E CA -1.114 55.251 56.400 -0.057 0.000 0.769 310 E CB 1.674 31.336 29.700 -0.064 0.000 1.187 310 E HN 0.066 nan 8.360 nan 0.000 0.416 311 E N 1.720 121.865 120.200 -0.090 0.000 2.194 311 E HA 0.205 4.555 4.350 0.000 0.000 0.284 311 E C -0.748 175.740 176.600 -0.187 0.000 1.035 311 E CA -0.388 55.943 56.400 -0.115 0.000 0.836 311 E CB 1.642 31.303 29.700 -0.066 0.000 1.070 311 E HN 0.237 nan 8.360 nan 0.000 0.401 312 V N 3.530 123.252 119.914 -0.321 0.000 2.435 312 V HA 0.237 4.357 4.120 0.000 0.000 0.290 312 V C 0.365 176.242 176.094 -0.361 0.000 1.030 312 V CA -0.496 61.557 62.300 -0.411 0.000 0.881 312 V CB 1.913 33.312 31.823 -0.706 0.000 0.983 312 V HN 0.561 nan 8.190 nan 0.000 0.445 313 T N 4.755 119.133 114.554 -0.294 0.000 2.767 313 T HA 0.719 5.069 4.350 0.000 0.000 0.284 313 T C -0.017 174.440 174.700 -0.405 0.000 0.973 313 T CA -0.157 61.777 62.100 -0.277 0.000 0.996 313 T CB 1.336 70.095 68.868 -0.182 0.000 0.927 313 T HN 0.931 nan 8.240 nan 0.000 0.456 314 A N 3.526 126.025 122.820 -0.536 0.000 2.413 314 A HA 0.759 5.079 4.320 0.000 0.000 0.307 314 A C -1.099 176.232 177.584 -0.422 0.000 1.087 314 A CA -0.759 50.873 52.037 -0.675 0.000 0.750 314 A CB 1.107 19.617 19.000 -0.818 0.000 1.296 314 A HN 0.994 nan 8.150 nan 0.000 0.423 315 H N 0.147 119.002 119.070 -0.359 0.000 2.600 315 H HA 0.637 5.193 4.556 0.000 0.000 0.357 315 H C -0.442 174.879 175.328 -0.012 0.000 1.106 315 H CA -0.484 55.483 56.048 -0.134 0.000 1.193 315 H CB 2.265 31.976 29.762 -0.086 0.000 1.594 315 H HN 0.816 nan 8.280 nan 0.000 0.526 316 T N 0.274 115.001 114.554 0.289 0.000 2.906 316 T HA 0.509 4.859 4.350 0.000 0.000 0.295 316 T C -0.368 174.488 174.700 0.260 0.000 1.075 316 T CA -0.903 61.390 62.100 0.322 0.000 1.005 316 T CB 2.132 71.289 68.868 0.481 0.000 1.136 316 T HN 0.447 nan 8.240 nan 0.000 0.498 317 T N 1.235 115.922 114.554 0.222 0.000 2.879 317 T HA 0.528 4.878 4.350 0.000 0.000 0.290 317 T C -0.868 173.931 174.700 0.165 0.000 0.993 317 T CA -0.604 61.601 62.100 0.175 0.000 0.975 317 T CB 0.925 69.871 68.868 0.129 0.000 0.981 317 T HN 1.038 nan 8.240 nan 0.000 0.439 318 C N 4.786 124.177 119.300 0.151 0.000 2.303 318 C HA 0.887 5.347 4.460 0.000 0.000 0.326 318 C C 0.264 175.330 174.990 0.127 0.000 1.285 318 C CA -0.227 58.840 59.018 0.081 0.000 1.675 318 C CB -1.001 26.749 27.740 0.016 0.000 2.289 318 C HN 1.012 nan 8.230 nan 0.000 0.512 319 S N 4.794 120.591 115.700 0.161 0.000 2.627 319 S HA 0.864 5.334 4.470 0.000 0.000 0.283 319 S C -0.659 174.090 174.600 0.250 0.000 1.127 319 S CA -0.334 57.998 58.200 0.220 0.000 0.863 319 S CB 1.190 64.516 63.200 0.209 0.000 1.121 319 S HN 1.859 nan 8.310 nan 0.000 0.479 320 V N -0.981 119.061 119.914 0.212 0.000 3.074 320 V HA 0.774 4.894 4.120 0.000 0.000 0.314 320 V C -0.719 175.505 176.094 0.216 0.000 1.117 320 V CA -0.774 61.599 62.300 0.121 0.000 1.014 320 V CB 1.408 33.112 31.823 -0.199 0.000 1.057 320 V HN 1.140 nan 8.190 nan 0.000 0.438 321 N N -0.014 118.814 118.700 0.214 0.000 2.416 321 N HA 0.561 5.301 4.740 0.000 0.000 0.276 321 N C 0.457 176.062 175.510 0.158 0.000 1.261 321 N CA -0.153 53.060 53.050 0.271 0.000 0.790 321 N CB 2.043 40.855 38.487 0.542 0.000 1.554 321 N HN 1.764 nan 8.380 nan 0.000 0.481 322 G N 1.799 110.683 108.800 0.140 0.000 2.198 322 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 322 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 322 G C 0.397 175.326 174.900 0.048 0.000 1.025 322 G CA 0.768 45.917 45.100 0.082 0.000 0.769 322 G HN 0.542 nan 8.290 nan 0.000 0.507 323 M N -0.687 118.954 119.600 0.068 0.000 2.232 323 M HA 0.370 4.850 4.480 0.000 0.000 0.321 323 M C -0.096 176.274 176.300 0.117 0.000 1.101 323 M CA 0.196 55.546 55.300 0.084 0.000 1.181 323 M CB 0.132 32.818 32.600 0.144 0.000 1.432 323 M HN 0.100 nan 8.290 nan 0.000 0.457 324 N N 1.460 120.254 118.700 0.157 0.000 2.399 324 N HA 0.326 5.066 4.740 0.000 0.000 0.295 324 N C -1.432 174.233 175.510 0.259 0.000 1.048 324 N CA -0.527 52.654 53.050 0.218 0.000 0.886 324 N CB 1.479 40.178 38.487 0.355 0.000 1.185 324 N HN 0.556 nan 8.380 nan 0.000 0.487 325 D N 1.745 122.253 120.400 0.181 0.000 2.280 325 D HA 0.320 4.960 4.640 0.000 0.000 0.243 325 D C -0.359 176.002 176.300 0.102 0.000 1.129 325 D CA 0.223 54.295 54.000 0.121 0.000 0.848 325 D CB 0.616 41.443 40.800 0.044 0.000 1.107 325 D HN 0.232 nan 8.370 nan 0.000 0.471 326 F N 1.454 121.168 119.950 -0.394 0.000 2.557 326 F HA 0.429 4.956 4.527 0.000 0.000 0.336 326 F C 0.720 176.235 175.800 -0.475 0.000 1.058 326 F CA -1.005 56.676 58.000 -0.533 0.000 0.988 326 F CB 1.297 39.678 39.000 -1.032 0.000 1.275 326 F HN 0.303 nan 8.300 nan 0.000 0.488 327 N N -0.576 118.105 118.700 -0.032 0.000 2.708 327 N HA 0.581 5.321 4.740 0.000 0.000 0.257 327 N C -2.213 173.480 175.510 0.305 0.000 1.373 327 N CA -0.726 52.409 53.050 0.142 0.000 0.843 327 N CB 2.180 40.684 38.487 0.028 0.000 1.503 327 N HN 0.389 nan 8.380 nan 0.000 0.504 328 F N 0.838 120.845 119.950 0.097 0.000 2.562 328 F HA 0.501 5.028 4.527 0.000 0.000 0.319 328 F C -1.431 174.302 175.800 -0.110 0.000 1.154 328 F CA -0.721 57.277 58.000 -0.002 0.000 0.931 328 F CB 1.690 40.638 39.000 -0.088 0.000 1.198 328 F HN 0.749 nan 8.300 nan 0.000 0.444 329 N N 3.913 121.950 118.700 -1.105 0.000 2.564 329 N HA 0.324 5.064 4.740 0.000 0.000 0.248 329 N C 0.596 175.514 175.510 -0.987 0.000 0.986 329 N CA -0.062 52.519 53.050 -0.782 0.000 0.921 329 N CB 1.378 39.631 38.487 -0.391 0.000 1.136 329 N HN 0.920 nan 8.380 nan 0.000 0.509 330 G N 1.757 110.127 108.800 -0.717 0.000 2.813 330 G HA2 0.388 4.348 3.960 0.000 0.000 0.209 330 G HA3 0.388 4.348 3.960 0.000 0.000 0.209 330 G C 0.583 175.433 174.900 -0.083 0.000 1.150 330 G CA 0.410 45.385 45.100 -0.208 0.000 0.785 330 G HN 0.815 nan 8.290 nan 0.000 0.535 331 G N -1.486 107.236 108.800 -0.131 0.000 2.339 331 G HA2 0.170 4.130 3.960 0.000 0.000 0.381 331 G HA3 0.170 4.130 3.960 0.000 0.000 0.381 331 G C 0.206 175.072 174.900 -0.058 0.000 1.400 331 G CA 0.107 45.163 45.100 -0.073 0.000 1.002 331 G HN 0.145 nan 8.290 nan 0.000 0.633 332 S N -0.450 115.222 115.700 -0.046 0.000 2.593 332 S HA 0.256 4.726 4.470 0.000 0.000 0.217 332 S C 1.289 175.871 174.600 -0.031 0.000 0.966 332 S CA -0.088 58.090 58.200 -0.037 0.000 0.914 332 S CB -0.340 62.839 63.200 -0.035 0.000 0.776 332 S HN 0.450 nan 8.310 nan 0.000 0.523 333 L N 1.906 123.107 121.223 -0.036 0.000 2.452 333 L HA 0.169 4.509 4.340 0.000 0.000 0.267 333 L C -1.538 175.292 176.870 -0.067 0.000 1.188 333 L CA -1.726 53.084 54.840 -0.050 0.000 0.821 333 L CB 0.086 42.111 42.059 -0.057 0.000 1.102 333 L HN -0.066 nan 8.230 nan 0.000 0.470 334 P HA -0.133 nan 4.420 nan 0.000 0.219 334 P C 1.092 178.250 177.300 -0.238 0.000 1.146 334 P CA 1.118 64.172 63.100 -0.076 0.000 0.808 334 P CB 0.058 31.730 31.700 -0.048 0.000 0.779 335 T N -5.615 108.696 114.554 -0.404 0.000 3.086 335 T HA 0.116 4.466 4.350 0.000 0.000 0.250 335 T C 0.221 174.617 174.700 -0.506 0.000 1.074 335 T CA -0.250 61.287 62.100 -0.939 0.000 0.988 335 T CB -0.495 68.012 68.868 -0.602 0.000 0.988 335 T HN -0.072 nan 8.240 nan 0.000 0.530 336 D N 1.839 122.153 120.400 -0.144 0.000 2.225 336 D HA 0.362 5.002 4.640 0.000 0.000 0.248 336 D C -0.628 175.836 176.300 0.274 0.000 1.096 336 D CA -0.924 53.122 54.000 0.076 0.000 0.863 336 D CB 0.591 41.414 40.800 0.039 0.000 1.156 336 D HN 0.172 nan 8.370 nan 0.000 0.450 337 F N 2.928 123.031 119.950 0.255 0.000 2.538 337 F HA 0.306 4.833 4.527 0.000 0.000 0.371 337 F C -0.641 175.349 175.800 0.317 0.000 1.087 337 F CA -0.170 58.034 58.000 0.339 0.000 1.250 337 F CB 0.335 39.510 39.000 0.292 0.000 1.110 337 F HN 0.035 nan 8.300 nan 0.000 0.570 338 V N 7.584 127.373 119.914 -0.210 0.000 3.012 338 V HA 0.423 4.543 4.120 0.000 0.000 0.307 338 V C -0.534 175.381 176.094 -0.298 0.000 1.166 338 V CA -0.931 61.197 62.300 -0.287 0.000 0.974 338 V CB 2.296 34.074 31.823 -0.074 0.000 1.040 338 V HN 0.582 nan 8.190 nan 0.000 0.428 339 I N 2.500 122.939 120.570 -0.217 0.000 2.448 339 I HA 0.290 4.460 4.170 0.000 0.000 0.281 339 I C 1.069 177.237 176.117 0.086 0.000 1.027 339 I CA -0.068 61.222 61.300 -0.017 0.000 1.111 339 I CB 1.991 39.967 38.000 -0.040 0.000 1.236 339 I HN 0.611 nan 8.210 nan 0.000 0.452 340 S N 4.314 120.074 115.700 0.100 0.000 2.383 340 S HA -0.016 4.454 4.470 0.000 0.000 0.227 340 S C 0.862 175.514 174.600 0.087 0.000 1.026 340 S CA 1.146 59.386 58.200 0.068 0.000 0.981 340 S CB -0.026 63.209 63.200 0.059 0.000 0.818 340 S HN 0.621 nan 8.310 nan 0.000 0.472 341 R N 0.070 120.651 120.500 0.136 0.000 2.508 341 R HA 0.355 4.695 4.340 0.000 0.000 0.283 341 R C -2.167 174.253 176.300 0.200 0.000 1.120 341 R CA -0.656 55.517 56.100 0.121 0.000 0.958 341 R CB 1.106 31.454 30.300 0.080 0.000 1.215 341 R HN 0.314 nan 8.270 nan 0.000 0.427 342 Y N 0.422 120.775 120.300 0.089 0.000 2.442 342 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 342 Y C -0.948 174.972 175.900 0.032 0.000 0.976 342 Y CA -1.078 57.033 58.100 0.019 0.000 1.040 342 Y CB 1.566 40.007 38.460 -0.031 0.000 1.228 342 Y HN 0.403 nan 8.280 nan 0.000 0.451 343 E N 2.751 122.998 120.200 0.079 0.000 2.301 343 E HA 0.586 4.936 4.350 0.000 0.000 0.275 343 E C -1.193 175.442 176.600 0.059 0.000 1.030 343 E CA -1.008 55.446 56.400 0.090 0.000 0.852 343 E CB 2.277 32.110 29.700 0.220 0.000 1.060 343 E HN 0.532 nan 8.360 nan 0.000 0.401 344 V N 3.967 123.908 119.914 0.044 0.000 2.638 344 V HA 0.332 4.452 4.120 0.000 0.000 0.306 344 V C -0.135 175.999 176.094 0.066 0.000 1.052 344 V CA -0.866 61.398 62.300 -0.060 0.000 0.885 344 V CB 1.473 32.977 31.823 -0.531 0.000 0.999 344 V HN 0.540 nan 8.190 nan 0.000 0.424 345 I N 1.814 122.409 120.570 0.043 0.000 2.385 345 I HA 0.704 4.874 4.170 0.000 0.000 0.294 345 I C -0.217 175.893 176.117 -0.012 0.000 0.988 345 I CA -0.289 60.977 61.300 -0.057 0.000 1.265 345 I CB 1.079 38.938 38.000 -0.235 0.000 1.388 345 I HN 0.548 nan 8.210 nan 0.000 0.480 346 K N 3.587 123.989 120.400 0.004 0.000 2.047 346 K HA 0.382 4.702 4.320 0.000 0.000 0.244 346 K C 0.285 176.876 176.600 -0.016 0.000 1.048 346 K CA -0.794 55.517 56.287 0.041 0.000 0.871 346 K CB 1.151 33.715 32.500 0.107 0.000 1.445 346 K HN 0.524 nan 8.250 nan 0.000 0.514 347 E N 1.281 121.479 120.200 -0.004 0.000 2.478 347 E HA -0.121 4.229 4.350 0.000 0.000 0.198 347 E C 0.660 177.184 176.600 -0.127 0.000 1.046 347 E CA 0.678 57.048 56.400 -0.051 0.000 0.870 347 E CB -0.086 29.602 29.700 -0.021 0.000 0.818 347 E HN 0.367 nan 8.360 nan 0.000 0.527 348 N N -0.060 118.574 118.700 -0.110 0.000 2.270 348 N HA -0.005 4.735 4.740 0.000 0.000 0.198 348 N C -0.110 175.251 175.510 -0.248 0.000 1.117 348 N CA -0.019 52.939 53.050 -0.153 0.000 0.845 348 N CB 0.504 38.959 38.487 -0.054 0.000 0.980 348 N HN -0.196 nan 8.380 nan 0.000 0.486 349 S N -0.334 115.199 115.700 -0.277 0.000 2.681 349 S HA 0.573 5.043 4.470 0.000 0.000 0.299 349 S C -1.157 173.170 174.600 -0.456 0.000 1.113 349 S CA -0.506 57.534 58.200 -0.266 0.000 1.013 349 S CB 0.973 64.090 63.200 -0.138 0.000 1.076 349 S HN 0.158 nan 8.310 nan 0.000 0.534 350 Y N -0.240 119.984 120.300 -0.126 0.000 2.545 350 Y HA 0.593 5.143 4.550 0.000 0.000 0.348 350 Y C -0.386 175.289 175.900 -0.375 0.000 1.002 350 Y CA -0.959 56.971 58.100 -0.284 0.000 1.039 350 Y CB 1.422 39.577 38.460 -0.508 0.000 1.271 350 Y HN 0.329 nan 8.280 nan 0.000 0.467 351 V N 3.027 122.856 119.914 -0.141 0.000 2.459 351 V HA 0.419 4.539 4.120 0.000 0.000 0.295 351 V C -1.287 174.680 176.094 -0.212 0.000 1.029 351 V CA -1.132 61.097 62.300 -0.118 0.000 0.874 351 V CB 1.177 32.998 31.823 -0.003 0.000 0.985 351 V HN 0.601 nan 8.190 nan 0.000 0.438 352 Y N 2.825 123.185 120.300 0.099 0.000 2.393 352 Y HA 0.686 5.236 4.550 0.000 0.000 0.341 352 Y C -0.097 175.820 175.900 0.028 0.000 0.988 352 Y CA -1.007 57.135 58.100 0.070 0.000 1.078 352 Y CB 2.163 40.644 38.460 0.035 0.000 1.203 352 Y HN 0.321 nan 8.280 nan 0.000 0.453 353 V N 3.767 123.808 119.914 0.211 0.000 2.376 353 V HA 0.226 4.346 4.120 0.000 0.000 0.287 353 V C -0.694 175.524 176.094 0.208 0.000 1.015 353 V CA -1.051 61.329 62.300 0.133 0.000 0.834 353 V CB 1.232 33.065 31.823 0.017 0.000 1.001 353 V HN 0.725 nan 8.190 nan 0.000 0.428 354 D N 3.287 123.805 120.400 0.196 0.000 2.304 354 D HA 0.336 4.976 4.640 0.000 0.000 0.250 354 D C -0.884 175.597 176.300 0.302 0.000 1.107 354 D CA 0.232 54.352 54.000 0.201 0.000 0.885 354 D CB 2.091 42.977 40.800 0.144 0.000 1.192 354 D HN 0.584 nan 8.370 nan 0.000 0.436 355 Y N 1.348 121.755 120.300 0.178 0.000 2.457 355 Y HA 0.445 4.995 4.550 0.000 0.000 0.343 355 Y C -1.771 174.240 175.900 0.185 0.000 0.994 355 Y CA -1.025 57.190 58.100 0.192 0.000 1.031 355 Y CB 1.573 40.137 38.460 0.173 0.000 1.246 355 Y HN 0.476 nan 8.280 nan 0.000 0.449 356 W N 6.685 127.573 121.300 -0.686 0.000 3.127 356 W HA 0.502 5.162 4.660 0.000 0.000 0.330 356 W C -1.861 173.930 176.519 -1.213 0.000 1.187 356 W CA -0.374 56.494 57.345 -0.796 0.000 1.198 356 W CB 1.507 30.743 29.460 -0.373 0.000 1.408 356 W HN 0.708 nan 8.180 nan 0.000 0.529 357 D N 0.981 120.309 120.400 -1.787 0.000 2.579 357 D HA 0.243 4.883 4.640 0.000 0.000 0.257 357 D C -0.160 175.284 176.300 -1.426 0.000 1.176 357 D CA -0.523 52.783 54.000 -1.157 0.000 0.914 357 D CB 1.489 41.864 40.800 -0.708 0.000 1.431 357 D HN 0.273 nan 8.370 nan 0.000 0.454 358 D N -0.536 119.454 120.400 -0.683 0.000 2.370 358 D HA 0.078 4.718 4.640 0.000 0.000 0.230 358 D C -0.118 175.998 176.300 -0.307 0.000 1.143 358 D CA -0.306 53.439 54.000 -0.425 0.000 0.834 358 D CB -0.571 40.180 40.800 -0.081 0.000 0.944 358 D HN 0.340 nan 8.370 nan 0.000 0.504 359 S N -0.728 114.771 115.700 -0.336 0.000 2.661 359 S HA 0.141 4.611 4.470 0.000 0.000 0.265 359 S C 1.085 175.609 174.600 -0.127 0.000 1.225 359 S CA -0.592 57.502 58.200 -0.177 0.000 0.986 359 S CB 1.427 64.550 63.200 -0.129 0.000 1.008 359 S HN -0.043 nan 8.310 nan 0.000 0.565 360 Q N -0.166 119.579 119.800 -0.090 0.000 2.297 360 Q HA 0.172 4.512 4.340 0.000 0.000 0.203 360 Q C 2.437 178.318 176.000 -0.198 0.000 0.931 360 Q CA 1.156 56.895 55.803 -0.106 0.000 0.885 360 Q CB -0.873 27.813 28.738 -0.086 0.000 0.991 360 Q HN 0.868 nan 8.270 nan 0.000 0.498 361 A N 0.363 123.044 122.820 -0.231 0.000 1.940 361 A HA -0.184 4.136 4.320 0.000 0.000 0.219 361 A C 1.908 179.360 177.584 -0.219 0.000 1.176 361 A CA 1.128 52.898 52.037 -0.445 0.000 0.631 361 A CB -0.773 18.137 19.000 -0.150 0.000 0.814 361 A HN 0.333 nan 8.150 nan 0.000 0.446 362 F N 1.109 120.932 119.950 -0.212 0.000 2.146 362 F HA -0.171 4.356 4.527 0.000 0.000 0.298 362 F C 2.523 178.199 175.800 -0.207 0.000 1.096 362 F CA 1.957 59.841 58.000 -0.194 0.000 1.275 362 F CB -0.142 38.671 39.000 -0.312 0.000 1.008 362 F HN 0.336 nan 8.300 nan 0.000 0.480 363 R N 0.083 120.570 120.500 -0.022 0.000 2.148 363 R HA -0.101 4.239 4.340 0.000 0.000 0.227 363 R C 0.734 176.972 176.300 -0.104 0.000 1.103 363 R CA 1.648 57.736 56.100 -0.020 0.000 0.983 363 R CB -0.753 29.569 30.300 0.036 0.000 0.874 363 R HN 0.181 nan 8.270 nan 0.000 0.451 364 N N 0.651 119.245 118.700 -0.177 0.000 2.362 364 N HA 0.070 4.810 4.740 0.000 0.000 0.211 364 N C 0.021 175.449 175.510 -0.137 0.000 1.170 364 N CA 0.369 53.320 53.050 -0.165 0.000 0.828 364 N CB 0.500 38.828 38.487 -0.266 0.000 1.034 364 N HN 0.340 nan 8.380 nan 0.000 0.475 365 M N 0.542 120.029 119.600 -0.188 0.000 3.057 365 M HA 0.108 4.588 4.480 0.000 0.000 0.246 365 M C 0.693 176.902 176.300 -0.152 0.000 1.289 365 M CA -0.019 55.181 55.300 -0.167 0.000 1.161 365 M CB 0.279 32.694 32.600 -0.310 0.000 1.302 365 M HN -0.152 nan 8.290 nan 0.000 0.483 366 V N -0.645 119.191 119.914 -0.131 0.000 3.406 366 V HA -0.052 4.068 4.120 0.000 0.000 0.263 366 V C -0.088 175.724 176.094 -0.470 0.000 1.172 366 V CA 0.836 62.949 62.300 -0.311 0.000 1.140 366 V CB -0.518 31.047 31.823 -0.430 0.000 0.784 366 V HN 0.375 nan 8.190 nan 0.000 0.467 367 Y N -0.936 119.355 120.300 -0.014 0.000 2.328 367 Y HA 0.626 5.176 4.550 0.000 0.000 0.336 367 Y C -0.262 175.639 175.900 0.001 0.000 0.960 367 Y CA -0.820 57.279 58.100 -0.002 0.000 1.134 367 Y CB 1.766 40.232 38.460 0.010 0.000 1.166 367 Y HN -0.239 nan 8.280 nan 0.000 0.464 368 V N 5.166 125.140 119.914 0.099 0.000 2.350 368 V HA 0.364 4.484 4.120 0.000 0.000 0.285 368 V C 0.668 176.805 176.094 0.072 0.000 1.014 368 V CA -0.715 61.624 62.300 0.066 0.000 0.831 368 V CB 1.455 33.282 31.823 0.006 0.000 1.000 368 V HN 0.856 nan 8.190 nan 0.000 0.433 369 R N 1.808 122.355 120.500 0.078 0.000 2.246 369 R HA 0.271 4.611 4.340 0.000 0.000 0.199 369 R C 0.497 176.831 176.300 0.056 0.000 0.984 369 R CA 0.455 56.594 56.100 0.064 0.000 1.015 369 R CB 0.611 30.945 30.300 0.058 0.000 0.930 369 R HN 0.631 nan 8.270 nan 0.000 0.475 370 S N -0.435 115.303 115.700 0.063 0.000 2.608 370 S HA 0.389 4.859 4.470 0.000 0.000 0.285 370 S C -2.100 172.556 174.600 0.094 0.000 1.108 370 S CA -0.740 57.500 58.200 0.067 0.000 0.858 370 S CB 1.001 64.238 63.200 0.062 0.000 1.077 370 S HN 0.115 nan 8.310 nan 0.000 0.450 371 L N 3.165 124.454 121.223 0.111 0.000 2.543 371 L HA 0.858 5.198 4.340 0.000 0.000 0.265 371 L C -1.041 175.955 176.870 0.210 0.000 0.945 371 L CA -0.249 54.701 54.840 0.183 0.000 0.869 371 L CB 1.616 43.785 42.059 0.184 0.000 1.294 371 L HN 0.943 nan 8.230 nan 0.000 0.405 372 A N 3.630 126.579 122.820 0.215 0.000 2.414 372 A HA 0.967 5.287 4.320 0.000 0.000 0.306 372 A C -1.214 176.432 177.584 0.104 0.000 1.054 372 A CA -0.113 52.008 52.037 0.140 0.000 0.724 372 A CB 1.917 20.969 19.000 0.087 0.000 1.267 372 A HN 0.883 nan 8.150 nan 0.000 0.418 373 A N 1.495 124.267 122.820 -0.080 0.000 2.365 373 A HA 0.744 5.064 4.320 0.000 0.000 0.318 373 A C -0.669 176.831 177.584 -0.140 0.000 1.091 373 A CA -0.738 51.171 52.037 -0.212 0.000 0.763 373 A CB 0.796 19.285 19.000 -0.851 0.000 1.248 373 A HN 0.827 nan 8.150 nan 0.000 0.442 374 N N 1.483 120.145 118.700 -0.063 0.000 2.626 374 N HA 0.533 5.273 4.740 0.000 0.000 0.249 374 N C -1.404 174.096 175.510 -0.018 0.000 1.021 374 N CA -0.174 52.860 53.050 -0.027 0.000 0.886 374 N CB 1.258 39.747 38.487 0.003 0.000 1.149 374 N HN 0.542 nan 8.380 nan 0.000 0.517 375 L N 1.269 122.479 121.223 -0.022 0.000 2.354 375 L HA 0.472 4.812 4.340 0.000 0.000 0.269 375 L C 0.143 177.043 176.870 0.051 0.000 1.005 375 L CA -1.029 53.821 54.840 0.017 0.000 0.819 375 L CB 1.808 43.882 42.059 0.024 0.000 1.311 375 L HN 0.416 nan 8.230 nan 0.000 0.423 376 N N -0.017 118.714 118.700 0.051 0.000 2.444 376 N HA 0.215 4.955 4.740 0.000 0.000 0.255 376 N C -0.290 175.243 175.510 0.039 0.000 1.255 376 N CA -0.339 52.739 53.050 0.047 0.000 0.933 376 N CB 0.806 39.315 38.487 0.037 0.000 1.143 376 N HN 0.690 nan 8.380 nan 0.000 0.453 377 S N -0.133 115.574 115.700 0.013 0.000 2.669 377 S HA 0.551 5.021 4.470 0.000 0.000 0.270 377 S C -0.326 174.222 174.600 -0.087 0.000 1.225 377 S CA -0.812 57.331 58.200 -0.095 0.000 0.991 377 S CB 1.622 64.713 63.200 -0.183 0.000 0.987 377 S HN 0.345 nan 8.310 nan 0.000 0.552 378 V N 0.936 120.758 119.914 -0.152 0.000 2.971 378 V HA 0.567 4.687 4.120 0.000 0.000 0.309 378 V C -1.410 174.608 176.094 -0.128 0.000 1.130 378 V CA -1.155 61.088 62.300 -0.094 0.000 0.964 378 V CB 1.737 33.522 31.823 -0.062 0.000 1.029 378 V HN 0.969 nan 8.190 nan 0.000 0.427 379 I N 5.090 125.617 120.570 -0.073 0.000 2.336 379 I HA 0.428 4.598 4.170 0.000 0.000 0.292 379 I C -0.534 175.509 176.117 -0.125 0.000 0.991 379 I CA -0.342 60.916 61.300 -0.070 0.000 1.227 379 I CB 1.400 39.398 38.000 -0.003 0.000 1.366 379 I HN 0.501 nan 8.210 nan 0.000 0.466 380 C N 4.413 123.581 119.300 -0.220 0.000 2.281 380 C HA 0.579 5.039 4.460 0.000 0.000 0.325 380 C C 0.633 175.583 174.990 -0.067 0.000 1.282 380 C CA -0.457 58.335 59.018 -0.378 0.000 1.640 380 C CB 0.544 27.992 27.740 -0.487 0.000 2.288 380 C HN 0.797 nan 8.230 nan 0.000 0.507 381 T N 0.493 115.100 114.554 0.088 0.000 2.863 381 T HA 0.708 5.058 4.350 0.000 0.000 0.285 381 T C 0.081 174.818 174.700 0.061 0.000 1.009 381 T CA -0.315 61.822 62.100 0.061 0.000 0.989 381 T CB 1.704 70.610 68.868 0.063 0.000 1.004 381 T HN 0.855 nan 8.240 nan 0.000 0.455 382 G N 0.648 109.450 108.800 0.003 0.000 2.390 382 G HA2 0.540 4.500 3.960 0.000 0.000 0.270 382 G HA3 0.540 4.500 3.960 0.000 0.000 0.270 382 G C 0.411 175.301 174.900 -0.017 0.000 1.211 382 G CA -0.453 44.629 45.100 -0.030 0.000 0.842 382 G HN 1.020 nan 8.290 nan 0.000 0.519 383 G N 0.764 109.551 108.800 -0.021 0.000 2.537 383 G HA2 0.469 4.429 3.960 0.000 0.000 0.297 383 G HA3 0.469 4.429 3.960 0.000 0.000 0.297 383 G C -0.627 174.255 174.900 -0.030 0.000 1.310 383 G CA -0.567 44.519 45.100 -0.023 0.000 1.027 383 G HN 0.502 nan 8.290 nan 0.000 0.505 384 D N -1.233 119.145 120.400 -0.036 0.000 2.313 384 D HA 0.395 5.035 4.640 0.000 0.000 0.247 384 D C -1.153 175.113 176.300 -0.057 0.000 1.094 384 D CA 0.511 54.484 54.000 -0.045 0.000 0.925 384 D CB 1.378 42.142 40.800 -0.059 0.000 1.188 384 D HN 0.230 nan 8.370 nan 0.000 0.430 385 Y N 0.289 120.455 120.300 -0.224 0.000 2.332 385 Y HA 0.270 4.820 4.550 0.000 0.000 0.325 385 Y C -0.957 174.629 175.900 -0.523 0.000 1.054 385 Y CA -0.523 57.347 58.100 -0.383 0.000 1.119 385 Y CB 1.255 39.422 38.460 -0.489 0.000 1.168 385 Y HN 0.178 nan 8.280 nan 0.000 0.439 386 S N 5.931 121.122 115.700 -0.848 0.000 2.525 386 S HA 0.452 4.922 4.470 0.000 0.000 0.278 386 S C -1.053 172.998 174.600 -0.915 0.000 1.234 386 S CA -0.352 57.496 58.200 -0.587 0.000 1.058 386 S CB 0.251 63.321 63.200 -0.216 0.000 0.983 386 S HN 0.495 nan 8.310 nan 0.000 0.495 387 F N 1.929 121.558 119.950 -0.534 0.000 2.303 387 F HA 0.411 4.938 4.527 0.000 0.000 0.368 387 F C 0.771 176.109 175.800 -0.770 0.000 1.105 387 F CA -0.817 56.736 58.000 -0.745 0.000 1.153 387 F CB 0.423 38.745 39.000 -1.130 0.000 1.362 387 F HN 0.641 nan 8.300 nan 0.000 0.511 388 A N 6.086 128.448 122.820 -0.764 0.000 2.655 388 A HA 0.373 4.693 4.320 0.000 0.000 0.297 388 A C 0.182 177.426 177.584 -0.567 0.000 1.461 388 A CA -0.293 50.845 52.037 -1.498 0.000 1.146 388 A CB -0.711 17.496 19.000 -1.321 0.000 1.108 388 A HN 0.757 nan 8.150 nan 0.000 0.550 389 L N 3.267 124.227 121.223 -0.439 0.000 2.452 389 L HA 0.166 4.506 4.340 0.000 0.000 0.267 389 L C -1.217 175.548 176.870 -0.176 0.000 1.188 389 L CA -1.663 53.060 54.840 -0.195 0.000 0.821 389 L CB 0.550 42.580 42.059 -0.049 0.000 1.102 389 L HN 0.410 nan 8.230 nan 0.000 0.470 390 P HA -0.092 nan 4.420 nan 0.000 0.216 390 P C -0.209 177.093 177.300 0.004 0.000 1.150 390 P CA 0.939 63.925 63.100 -0.189 0.000 0.837 390 P CB 0.252 31.792 31.700 -0.266 0.000 0.786 391 V N -1.542 118.394 119.914 0.037 0.000 2.577 391 V HA 0.678 4.798 4.120 0.000 0.000 0.303 391 V C 0.588 176.810 176.094 0.214 0.000 1.042 391 V CA 0.091 62.495 62.300 0.173 0.000 0.872 391 V CB 0.865 32.825 31.823 0.227 0.000 0.998 391 V HN 0.472 nan 8.190 nan 0.000 0.423 392 G N 4.538 113.438 108.800 0.167 0.000 2.475 392 G HA2 -0.136 3.824 3.960 0.000 0.000 0.223 392 G HA3 -0.136 3.824 3.960 0.000 0.000 0.223 392 G C -0.462 174.489 174.900 0.085 0.000 1.201 392 G CA 0.111 45.283 45.100 0.120 0.000 0.962 392 G HN 0.871 nan 8.290 nan 0.000 0.586 393 Q N 0.240 120.086 119.800 0.076 0.000 2.267 393 Q HA 0.526 4.866 4.340 0.000 0.000 0.255 393 Q C -0.666 175.452 176.000 0.197 0.000 0.923 393 Q CA -0.382 55.438 55.803 0.029 0.000 0.925 393 Q CB 0.364 29.102 28.738 0.000 0.000 1.195 393 Q HN 0.515 nan 8.270 nan 0.000 0.417 394 W N 6.125 127.371 121.300 -0.091 0.000 2.322 394 W HA 0.353 5.013 4.660 0.000 0.000 0.307 394 W C -2.083 174.325 176.519 -0.186 0.000 1.220 394 W CA -2.738 54.523 57.345 -0.140 0.000 1.210 394 W CB 0.030 29.415 29.460 -0.125 0.000 1.223 394 W HN 0.584 nan 8.180 nan 0.000 0.511 395 P HA 0.195 nan 4.420 nan 0.000 0.274 395 P C -0.688 176.605 177.300 -0.011 0.000 1.231 395 P CA -0.155 62.815 63.100 -0.217 0.000 0.790 395 P CB 0.987 32.239 31.700 -0.746 0.000 0.951 396 V N 3.396 123.325 119.914 0.025 0.000 2.525 396 V HA 0.354 4.474 4.120 0.000 0.000 0.299 396 V C -0.078 176.067 176.094 0.086 0.000 1.034 396 V CA -0.617 61.718 62.300 0.058 0.000 0.863 396 V CB 1.696 33.520 31.823 0.002 0.000 0.999 396 V HN 0.576 nan 8.190 nan 0.000 0.423 397 M N 4.067 123.764 119.600 0.162 0.000 2.185 397 M HA 0.585 5.065 4.480 0.000 0.000 0.357 397 M C -0.238 176.081 176.300 0.032 0.000 1.260 397 M CA 0.623 55.988 55.300 0.108 0.000 1.124 397 M CB 1.119 33.785 32.600 0.110 0.000 1.600 397 M HN 0.830 nan 8.290 nan 0.000 0.467 398 T N 3.200 117.778 114.554 0.039 0.000 2.894 398 T HA 0.758 5.108 4.350 0.000 0.000 0.309 398 T C -0.394 174.339 174.700 0.054 0.000 1.208 398 T CA 0.546 62.659 62.100 0.021 0.000 1.016 398 T CB 1.257 70.130 68.868 0.009 0.000 1.192 398 T HN 1.315 nan 8.240 nan 0.000 0.491 399 G N 1.017 109.835 108.800 0.030 0.000 2.660 399 G HA2 0.445 4.405 3.960 0.000 0.000 0.215 399 G HA3 0.445 4.405 3.960 0.000 0.000 0.215 399 G C 0.436 175.377 174.900 0.068 0.000 1.345 399 G CA 0.253 45.382 45.100 0.049 0.000 0.877 399 G HN 2.582 nan 8.290 nan 0.000 0.549 400 G N -2.095 106.764 108.800 0.099 0.000 2.788 400 G HA2 0.592 4.552 3.960 0.000 0.000 0.686 400 G HA3 0.592 4.552 3.960 0.000 0.000 0.686 400 G C -0.108 174.821 174.900 0.048 0.000 1.147 400 G CA 0.845 46.017 45.100 0.119 0.000 0.755 400 G HN 3.011 nan 8.290 nan 0.000 0.634 401 A N 0.161 123.023 122.820 0.070 0.000 2.594 401 A HA 1.074 5.394 4.320 0.000 0.000 0.296 401 A C -0.221 177.403 177.584 0.066 0.000 1.056 401 A CA 0.329 52.396 52.037 0.049 0.000 0.693 401 A CB 1.433 20.469 19.000 0.061 0.000 1.278 401 A HN 2.550 nan 8.150 nan 0.000 0.408 402 V N -0.663 119.263 119.914 0.020 0.000 3.049 402 V HA 0.962 5.082 4.120 0.000 0.000 0.309 402 V C -0.147 175.947 176.094 0.000 0.000 1.148 402 V CA -0.234 62.085 62.300 0.031 0.000 0.990 402 V CB 1.556 33.383 31.823 0.007 0.000 1.039 402 V HN 1.715 nan 8.190 nan 0.000 0.430 403 S N 2.980 118.703 115.700 0.038 0.000 2.549 403 S HA 0.878 5.348 4.470 0.000 0.000 0.297 403 S C -0.893 173.623 174.600 -0.139 0.000 1.115 403 S CA -0.718 57.455 58.200 -0.045 0.000 1.059 403 S CB 1.533 64.771 63.200 0.063 0.000 1.046 403 S HN 0.751 nan 8.310 nan 0.000 0.506 404 L N 3.381 124.406 121.223 -0.331 0.000 2.307 404 L HA 0.490 4.830 4.340 0.000 0.000 0.284 404 L C -0.123 176.480 176.870 -0.444 0.000 1.023 404 L CA -0.087 54.596 54.840 -0.263 0.000 0.810 404 L CB 0.998 42.840 42.059 -0.362 0.000 1.231 404 L HN 0.738 nan 8.230 nan 0.000 0.423 405 H N 1.318 120.551 119.070 0.271 0.000 2.658 405 H HA 0.221 4.777 4.556 0.000 0.000 0.337 405 H C -0.445 175.036 175.328 0.255 0.000 1.009 405 H CA -0.646 55.546 56.048 0.240 0.000 1.231 405 H CB 2.182 32.019 29.762 0.124 0.000 1.508 405 H HN 0.493 nan 8.280 nan 0.000 0.517 406 S N 2.340 118.182 115.700 0.237 0.000 2.596 406 S HA 0.282 4.752 4.470 0.000 0.000 0.298 406 S C 0.017 174.573 174.600 -0.073 0.000 1.255 406 S CA -0.246 57.881 58.200 -0.121 0.000 1.083 406 S CB -0.434 62.664 63.200 -0.170 0.000 0.837 406 S HN 0.750 nan 8.310 nan 0.000 0.499 407 A N 4.533 127.268 122.820 -0.142 0.000 2.476 407 A HA 0.713 5.033 4.320 0.000 0.000 0.280 407 A C 0.324 177.880 177.584 -0.046 0.000 1.081 407 A CA -0.022 51.995 52.037 -0.033 0.000 0.753 407 A CB 0.550 19.583 19.000 0.054 0.000 1.248 407 A HN 2.046 nan 8.150 nan 0.000 0.424 408 G N 0.400 109.201 108.800 0.001 0.000 2.854 408 G HA2 0.321 4.281 3.960 0.000 0.000 0.686 408 G HA3 0.321 4.281 3.960 0.000 0.000 0.686 408 G C -0.252 174.703 174.900 0.092 0.000 1.202 408 G CA -0.055 45.056 45.100 0.019 0.000 0.878 408 G HN 2.294 nan 8.290 nan 0.000 0.583 409 V N 0.425 120.406 119.914 0.113 0.000 2.487 409 V HA 0.977 5.097 4.120 0.000 0.000 0.298 409 V C 0.329 176.357 176.094 -0.109 0.000 1.028 409 V CA 0.400 62.753 62.300 0.088 0.000 0.860 409 V CB 1.486 33.527 31.823 0.364 0.000 0.991 409 V HN 1.290 nan 8.190 nan 0.000 0.427 410 T N 4.710 119.110 114.554 -0.257 0.000 2.511 410 T HA 0.719 5.069 4.350 0.000 0.000 0.209 410 T C -0.414 174.159 174.700 -0.212 0.000 0.805 410 T CA -0.636 61.356 62.100 -0.180 0.000 1.241 410 T CB 0.877 69.660 68.868 -0.142 0.000 1.785 410 T HN 0.619 nan 8.240 nan 0.000 0.492 411 L N 0.105 121.230 121.223 -0.164 0.000 2.359 411 L HA 0.858 5.198 4.340 0.000 0.000 0.256 411 L C -0.642 176.156 176.870 -0.120 0.000 1.026 411 L CA -0.789 53.964 54.840 -0.144 0.000 0.828 411 L CB 2.168 44.166 42.059 -0.102 0.000 1.406 411 L HN 0.670 nan 8.230 nan 0.000 0.413 412 S N -0.530 115.113 115.700 -0.095 0.000 2.645 412 S HA 0.706 5.176 4.470 0.000 0.000 0.268 412 S C -1.800 172.773 174.600 -0.046 0.000 1.110 412 S CA -0.343 57.820 58.200 -0.061 0.000 0.823 412 S CB 2.098 65.258 63.200 -0.067 0.000 1.091 412 S HN 0.685 nan 8.310 nan 0.000 0.466 413 T N 2.208 116.735 114.554 -0.045 0.000 3.291 413 T HA 0.321 4.671 4.350 0.000 0.000 0.344 413 T C -1.657 172.896 174.700 -0.245 0.000 1.293 413 T CA -0.578 61.430 62.100 -0.153 0.000 1.108 413 T CB 1.627 70.349 68.868 -0.242 0.000 1.231 413 T HN 0.618 nan 8.240 nan 0.000 0.474 414 Q N 2.317 121.952 119.800 -0.275 0.000 2.303 414 Q HA 0.570 4.910 4.340 0.000 0.000 0.257 414 Q C -1.428 174.352 176.000 -0.367 0.000 0.941 414 Q CA -0.596 55.083 55.803 -0.207 0.000 0.931 414 Q CB 0.553 29.238 28.738 -0.088 0.000 1.215 414 Q HN 0.553 nan 8.270 nan 0.000 0.437 415 F N 2.382 122.313 119.950 -0.033 0.000 2.361 415 F HA 0.353 4.880 4.527 0.000 0.000 0.364 415 F C 0.395 176.158 175.800 -0.060 0.000 1.117 415 F CA -0.318 57.656 58.000 -0.044 0.000 1.071 415 F CB 1.768 40.744 39.000 -0.041 0.000 1.188 415 F HN 0.363 nan 8.300 nan 0.000 0.464 416 T N 1.124 115.713 114.554 0.059 0.000 2.919 416 T HA 0.114 4.464 4.350 0.000 0.000 0.282 416 T C 0.851 175.513 174.700 -0.063 0.000 1.020 416 T CA -0.655 61.441 62.100 -0.007 0.000 0.994 416 T CB 1.066 69.914 68.868 -0.035 0.000 1.180 416 T HN 0.455 nan 8.240 nan 0.000 0.566 417 D N -0.189 120.113 120.400 -0.162 0.000 2.432 417 D HA -0.167 4.473 4.640 0.000 0.000 0.200 417 D C 0.732 176.521 176.300 -0.850 0.000 1.021 417 D CA 2.011 55.732 54.000 -0.466 0.000 0.936 417 D CB -0.047 40.500 40.800 -0.422 0.000 0.881 417 D HN 0.428 nan 8.370 nan 0.000 0.459 418 F N -1.856 118.101 119.950 0.013 0.000 2.300 418 F HA 0.103 4.630 4.527 0.000 0.000 0.307 418 F C 0.748 176.561 175.800 0.023 0.000 0.847 418 F CA -0.161 57.847 58.000 0.014 0.000 1.076 418 F CB 0.501 39.498 39.000 -0.005 0.000 1.075 418 F HN -0.300 nan 8.300 nan 0.000 0.702 419 V N -0.577 119.436 119.914 0.165 0.000 3.204 419 V HA 0.656 4.776 4.120 0.000 0.000 0.316 419 V C -0.203 175.869 176.094 -0.037 0.000 1.160 419 V CA -0.943 61.397 62.300 0.067 0.000 1.044 419 V CB 1.666 33.496 31.823 0.011 0.000 1.136 419 V HN 0.006 nan 8.190 nan 0.000 0.455 420 S N 0.847 116.474 115.700 -0.121 0.000 2.532 420 S HA 0.733 5.203 4.470 0.000 0.000 0.301 420 S C -0.722 173.713 174.600 -0.274 0.000 1.083 420 S CA -0.506 57.500 58.200 -0.324 0.000 1.025 420 S CB 1.269 64.210 63.200 -0.431 0.000 1.056 420 S HN 0.504 nan 8.310 nan 0.000 0.494 421 L N 3.114 124.149 121.223 -0.314 0.000 2.445 421 L HA 0.353 4.693 4.340 0.000 0.000 0.252 421 L C -0.401 176.581 176.870 0.187 0.000 1.105 421 L CA -0.816 53.913 54.840 -0.185 0.000 0.943 421 L CB 0.296 42.051 42.059 -0.507 0.000 1.277 421 L HN 0.535 nan 8.230 nan 0.000 0.465 422 N N 1.755 120.593 118.700 0.232 0.000 2.232 422 N HA 0.010 4.750 4.740 0.000 0.000 0.251 422 N C -0.015 175.639 175.510 0.240 0.000 1.242 422 N CA 0.592 53.706 53.050 0.107 0.000 0.837 422 N CB 1.078 39.547 38.487 -0.030 0.000 1.079 422 N HN 0.480 nan 8.380 nan 0.000 0.461 423 S N 0.306 116.048 115.700 0.071 0.000 2.586 423 S HA 0.419 4.889 4.470 0.000 0.000 0.277 423 S C -1.202 173.358 174.600 -0.066 0.000 1.131 423 S CA -0.709 57.568 58.200 0.128 0.000 0.848 423 S CB 0.310 63.695 63.200 0.308 0.000 1.091 423 S HN 0.375 nan 8.310 nan 0.000 0.453 424 L N 3.508 124.629 121.223 -0.171 0.000 3.030 424 L HA 0.520 4.860 4.340 0.000 0.000 0.252 424 L C 0.734 177.248 176.870 -0.594 0.000 1.316 424 L CA -0.645 53.985 54.840 -0.349 0.000 0.975 424 L CB 0.230 42.072 42.059 -0.362 0.000 1.357 424 L HN 0.624 nan 8.230 nan 0.000 0.534 425 R N 1.124 121.436 120.500 -0.315 0.000 2.543 425 R HA -0.106 4.234 4.340 0.000 0.000 0.280 425 R C -1.215 174.830 176.300 -0.425 0.000 0.885 425 R CA 0.719 56.681 56.100 -0.229 0.000 1.130 425 R CB 0.054 30.323 30.300 -0.051 0.000 0.871 425 R HN 0.160 nan 8.270 nan 0.000 0.424 426 F N 3.236 123.112 119.950 -0.123 0.000 2.403 426 F HA 0.422 4.949 4.527 0.000 0.000 0.326 426 F C 1.063 176.670 175.800 -0.320 0.000 1.081 426 F CA -0.540 57.301 58.000 -0.265 0.000 1.041 426 F CB 0.889 39.629 39.000 -0.434 0.000 1.234 426 F HN 0.484 nan 8.300 nan 0.000 0.503 427 R N 1.575 121.968 120.500 -0.178 0.000 2.562 427 R HA 0.517 4.857 4.340 0.000 0.000 0.298 427 R C -2.071 173.982 176.300 -0.413 0.000 0.961 427 R CA -0.507 55.437 56.100 -0.260 0.000 0.881 427 R CB 0.913 31.085 30.300 -0.212 0.000 1.159 427 R HN 0.509 nan 8.270 nan 0.000 0.450 428 F N 3.620 123.522 119.950 -0.080 0.000 2.410 428 F HA 0.407 4.934 4.527 0.000 0.000 0.349 428 F C 0.829 176.703 175.800 0.123 0.000 1.117 428 F CA -0.676 57.322 58.000 -0.003 0.000 1.104 428 F CB 1.333 40.284 39.000 -0.081 0.000 1.122 428 F HN 0.464 nan 8.300 nan 0.000 0.483 429 R N 3.217 123.918 120.500 0.336 0.000 2.528 429 R HA 0.784 5.124 4.340 0.000 0.000 0.271 429 R C -1.403 175.039 176.300 0.237 0.000 1.056 429 R CA -0.731 55.550 56.100 0.302 0.000 1.117 429 R CB 0.847 31.311 30.300 0.274 0.000 1.085 429 R HN 0.638 nan 8.270 nan 0.000 0.530 430 L N 0.945 122.235 121.223 0.111 0.000 2.342 430 L HA 0.505 4.845 4.340 0.000 0.000 0.271 430 L C -0.443 176.499 176.870 0.120 0.000 1.008 430 L CA -0.991 53.920 54.840 0.120 0.000 0.818 430 L CB 2.469 44.539 42.059 0.018 0.000 1.296 430 L HN 0.745 nan 8.230 nan 0.000 0.427 431 T N 1.052 115.708 114.554 0.170 0.000 2.841 431 T HA 0.400 4.750 4.350 0.000 0.000 0.285 431 T C -0.165 174.599 174.700 0.107 0.000 0.991 431 T CA -0.422 61.745 62.100 0.112 0.000 0.966 431 T CB 2.114 71.054 68.868 0.121 0.000 0.962 431 T HN 0.171 nan 8.240 nan 0.000 0.438 432 V N 4.013 123.979 119.914 0.088 0.000 2.811 432 V HA 0.306 4.426 4.120 0.000 0.000 0.302 432 V C 0.382 176.563 176.094 0.146 0.000 1.063 432 V CA -0.050 62.333 62.300 0.139 0.000 1.088 432 V CB 0.806 32.741 31.823 0.187 0.000 0.982 432 V HN 0.794 nan 8.190 nan 0.000 0.485 433 E N 1.707 122.027 120.200 0.199 0.000 2.445 433 E HA 0.466 4.816 4.350 0.000 0.000 0.273 433 E C -1.027 175.728 176.600 0.258 0.000 0.961 433 E CA -0.949 55.559 56.400 0.181 0.000 0.807 433 E CB 1.462 31.233 29.700 0.119 0.000 1.362 433 E HN 0.550 nan 8.360 nan 0.000 0.453 434 E N 2.142 122.465 120.200 0.206 0.000 2.349 434 E HA 0.320 4.670 4.350 0.000 0.000 0.265 434 E C -1.939 174.719 176.600 0.096 0.000 1.064 434 E CA -1.557 54.953 56.400 0.183 0.000 0.886 434 E CB 0.495 30.281 29.700 0.144 0.000 1.036 434 E HN 0.229 nan 8.360 nan 0.000 0.413 435 P HA 0.119 nan 4.420 nan 0.000 0.282 435 P C -0.343 176.895 177.300 -0.104 0.000 1.259 435 P CA -0.486 62.617 63.100 0.005 0.000 0.826 435 P CB 0.993 32.691 31.700 -0.003 0.000 1.064 436 S N 0.947 116.446 115.700 -0.336 0.000 2.606 436 S HA 0.456 4.926 4.470 0.000 0.000 0.257 436 S C 0.147 174.612 174.600 -0.226 0.000 1.327 436 S CA -0.427 57.374 58.200 -0.666 0.000 0.984 436 S CB -0.278 62.331 63.200 -0.985 0.000 0.941 436 S HN 0.476 nan 8.310 nan 0.000 0.576 437 F N -0.850 118.944 119.950 -0.260 0.000 2.541 437 F HA 0.901 5.428 4.527 0.000 0.000 0.331 437 F C -0.132 175.610 175.800 -0.098 0.000 1.057 437 F CA -0.605 57.309 58.000 -0.142 0.000 0.975 437 F CB 1.402 40.333 39.000 -0.115 0.000 1.246 437 F HN 0.910 nan 8.300 nan 0.000 0.484 438 S N 0.905 116.697 115.700 0.153 0.000 2.672 438 S HA 0.773 5.243 4.470 0.000 0.000 0.271 438 S C -1.500 173.157 174.600 0.096 0.000 1.171 438 S CA -0.992 57.238 58.200 0.050 0.000 0.817 438 S CB 1.518 64.701 63.200 -0.029 0.000 1.150 438 S HN 0.775 nan 8.310 nan 0.000 0.478 439 I N 2.238 122.815 120.570 0.012 0.000 2.468 439 I HA 0.327 4.497 4.170 0.000 0.000 0.284 439 I C 0.412 176.486 176.117 -0.072 0.000 1.038 439 I CA -0.546 60.732 61.300 -0.037 0.000 1.083 439 I CB 2.121 40.034 38.000 -0.146 0.000 1.223 439 I HN 0.936 nan 8.210 nan 0.000 0.443 440 T N 2.672 117.199 114.554 -0.043 0.000 2.906 440 T HA 0.136 4.486 4.350 0.000 0.000 0.320 440 T C 0.951 175.606 174.700 -0.074 0.000 1.088 440 T CA -0.130 61.943 62.100 -0.046 0.000 1.120 440 T CB 0.664 69.515 68.868 -0.029 0.000 1.000 440 T HN 0.685 nan 8.240 nan 0.000 0.550 441 R N -1.567 118.904 120.500 -0.048 0.000 3.963 441 R HA -0.139 4.201 4.340 0.000 0.000 0.394 441 R C 0.735 177.016 176.300 -0.031 0.000 1.131 441 R CA 1.672 57.752 56.100 -0.034 0.000 1.059 441 R CB -3.254 27.017 30.300 -0.048 0.000 1.614 441 R HN 1.271 nan 8.270 nan 0.000 0.546 442 T N -3.530 110.982 114.554 -0.070 0.000 2.565 442 T HA 0.706 5.056 4.350 0.000 0.000 0.266 442 T C -0.294 174.403 174.700 -0.006 0.000 0.905 442 T CA -0.448 61.599 62.100 -0.089 0.000 1.122 442 T CB 1.531 70.106 68.868 -0.488 0.000 1.437 442 T HN 0.247 nan 8.240 nan 0.000 0.506 443 R N 0.160 120.690 120.500 0.050 0.000 2.868 443 R HA 0.686 5.026 4.340 0.000 0.000 0.289 443 R C -1.644 174.748 176.300 0.153 0.000 1.443 443 R CA -0.599 55.593 56.100 0.153 0.000 1.651 443 R CB 0.080 30.538 30.300 0.265 0.000 1.242 443 R HN 0.411 nan 8.270 nan 0.000 0.621 444 V N 1.514 121.456 119.914 0.046 0.000 2.777 444 V HA 0.452 4.572 4.120 0.000 0.000 0.267 444 V C -1.038 175.049 176.094 -0.012 0.000 1.031 444 V CA -0.067 62.270 62.300 0.062 0.000 0.921 444 V CB 1.223 33.110 31.823 0.107 0.000 1.055 444 V HN 0.735 nan 8.190 nan 0.000 0.485 445 S N 3.254 118.928 115.700 -0.045 0.000 2.607 445 S HA 0.845 5.315 4.470 0.000 0.000 0.273 445 S C -0.053 174.454 174.600 -0.155 0.000 1.148 445 S CA -0.822 57.316 58.200 -0.104 0.000 0.833 445 S CB 2.323 65.491 63.200 -0.054 0.000 1.130 445 S HN 0.736 nan 8.310 nan 0.000 0.470 446 R N -0.380 119.994 120.500 -0.210 0.000 3.531 446 R HA -0.121 4.219 4.340 0.000 0.000 0.280 446 R C -0.865 175.269 176.300 -0.278 0.000 1.130 446 R CA 0.759 56.734 56.100 -0.208 0.000 0.757 446 R CB -2.360 27.910 30.300 -0.049 0.000 1.218 446 R HN 0.630 nan 8.270 nan 0.000 0.454 447 L N 0.478 121.353 121.223 -0.581 0.000 2.322 447 L HA 0.482 4.822 4.340 0.000 0.000 0.279 447 L C 0.056 176.515 176.870 -0.684 0.000 1.036 447 L CA -0.837 53.636 54.840 -0.613 0.000 0.807 447 L CB 0.910 42.330 42.059 -1.065 0.000 1.226 447 L HN -0.064 nan 8.230 nan 0.000 0.433 448 Y N 1.009 121.254 120.300 -0.092 0.000 2.341 448 Y HA 0.717 5.267 4.550 0.000 0.000 0.337 448 Y C 0.709 176.739 175.900 0.217 0.000 1.014 448 Y CA -0.093 58.053 58.100 0.076 0.000 1.111 448 Y CB 2.069 40.561 38.460 0.053 0.000 1.194 448 Y HN 0.711 nan 8.280 nan 0.000 0.462 449 G N 1.653 110.666 108.800 0.354 0.000 2.369 449 G HA2 0.216 4.176 3.960 0.000 0.000 0.307 449 G HA3 0.216 4.176 3.960 0.000 0.000 0.307 449 G C -2.685 172.290 174.900 0.125 0.000 1.327 449 G CA -1.217 44.023 45.100 0.233 0.000 0.963 449 G HN 0.518 nan 8.290 nan 0.000 0.590 450 L N 1.546 122.758 121.223 -0.019 0.000 2.294 450 L HA 0.734 5.074 4.340 0.000 0.000 0.283 450 L C -2.301 174.462 176.870 -0.179 0.000 1.015 450 L CA -2.004 52.768 54.840 -0.113 0.000 0.831 450 L CB 1.669 43.665 42.059 -0.105 0.000 1.217 450 L HN 0.342 nan 8.230 nan 0.000 0.420 451 P HA 0.254 nan 4.420 nan 0.000 0.276 451 P C -0.381 176.656 177.300 -0.438 0.000 1.252 451 P CA -0.309 62.513 63.100 -0.463 0.000 0.802 451 P CB 0.934 32.215 31.700 -0.699 0.000 1.035 452 A N 1.263 123.684 122.820 -0.664 0.000 2.238 452 A HA 0.185 4.505 4.320 0.000 0.000 0.208 452 A C 1.885 179.073 177.584 -0.659 0.000 1.177 452 A CA 1.148 52.492 52.037 -1.154 0.000 0.804 452 A CB -1.367 16.798 19.000 -1.391 0.000 0.823 452 A HN 0.515 nan 8.150 nan 0.000 0.482 453 A N 0.129 122.647 122.820 -0.504 0.000 1.902 453 A HA -0.076 4.244 4.320 0.000 0.000 0.217 453 A C 1.255 178.635 177.584 -0.339 0.000 1.181 453 A CA 1.669 53.394 52.037 -0.521 0.000 0.623 453 A CB -0.157 18.538 19.000 -0.508 0.000 0.818 453 A HN 0.475 nan 8.150 nan 0.000 0.443 454 N N -1.852 116.722 118.700 -0.211 0.000 2.635 454 N HA 0.132 4.872 4.740 0.000 0.000 0.252 454 N C -2.444 173.029 175.510 -0.061 0.000 1.589 454 N CA -0.925 52.080 53.050 -0.076 0.000 0.828 454 N CB 0.809 39.296 38.487 0.000 0.000 1.403 454 N HN 0.050 nan 8.380 nan 0.000 0.518 455 P HA -0.034 nan 4.420 nan 0.000 0.225 455 P C 0.303 177.728 177.300 0.208 0.000 1.148 455 P CA 0.891 63.967 63.100 -0.040 0.000 0.779 455 P CB 0.495 32.062 31.700 -0.221 0.000 0.780 456 N N -0.386 118.433 118.700 0.199 0.000 2.422 456 N HA -0.046 4.694 4.740 0.000 0.000 0.181 456 N C 0.601 176.096 175.510 -0.025 0.000 1.080 456 N CA 0.189 53.324 53.050 0.142 0.000 0.893 456 N CB -1.016 37.491 38.487 0.034 0.000 0.973 456 N HN 0.018 nan 8.380 nan 0.000 0.456 457 N N 0.865 119.570 118.700 0.008 0.000 2.714 457 N HA -0.210 4.530 4.740 0.000 0.000 0.252 457 N C 0.799 176.259 175.510 -0.084 0.000 1.014 457 N CA 1.072 54.105 53.050 -0.028 0.000 0.735 457 N CB -1.449 37.040 38.487 0.004 0.000 0.924 457 N HN 0.529 nan 8.380 nan 0.000 0.540 458 G N -1.274 107.473 108.800 -0.089 0.000 2.196 458 G HA2 -0.379 3.581 3.960 0.000 0.000 0.268 458 G HA3 -0.379 3.581 3.960 0.000 0.000 0.268 458 G C 0.216 175.011 174.900 -0.176 0.000 0.975 458 G CA 1.047 46.081 45.100 -0.110 0.000 0.648 458 G HN 0.648 nan 8.290 nan 0.000 0.538 459 K N -0.145 120.092 120.400 -0.271 0.000 2.237 459 K HA 0.366 4.686 4.320 0.000 0.000 0.270 459 K C 1.060 177.413 176.600 -0.413 0.000 1.015 459 K CA -0.179 55.858 56.287 -0.418 0.000 0.949 459 K CB 0.979 33.081 32.500 -0.663 0.000 0.976 459 K HN 0.082 nan 8.250 nan 0.000 0.472 460 E N 1.465 121.399 120.200 -0.443 0.000 2.216 460 E HA -0.073 4.277 4.350 0.000 0.000 0.192 460 E C -0.707 175.643 176.600 -0.417 0.000 0.988 460 E CA 1.207 57.424 56.400 -0.304 0.000 0.834 460 E CB 0.156 29.770 29.700 -0.143 0.000 0.772 460 E HN 0.485 nan 8.360 nan 0.000 0.479 461 Y N -4.435 115.503 120.300 -0.604 0.000 2.702 461 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 461 Y C -1.522 173.886 175.900 -0.820 0.000 1.203 461 Y CA -1.763 55.850 58.100 -0.810 0.000 1.072 461 Y CB 0.158 38.003 38.460 -1.025 0.000 1.327 461 Y HN -0.273 nan 8.280 nan 0.000 0.456 462 Y N 0.990 120.937 120.300 -0.589 0.000 2.419 462 Y HA 0.609 5.159 4.550 0.000 0.000 0.328 462 Y C -0.079 175.536 175.900 -0.475 0.000 1.162 462 Y CA -0.890 56.821 58.100 -0.647 0.000 1.174 462 Y CB 2.012 39.849 38.460 -1.040 0.000 1.228 462 Y HN 0.733 nan 8.280 nan 0.000 0.473 463 E N 1.103 121.287 120.200 -0.026 0.000 2.272 463 E HA 0.662 5.012 4.350 0.000 0.000 0.269 463 E C -2.098 174.550 176.600 0.080 0.000 0.877 463 E CA -0.649 55.775 56.400 0.040 0.000 0.755 463 E CB 1.835 31.590 29.700 0.093 0.000 1.192 463 E HN 0.439 nan 8.360 nan 0.000 0.422 464 V N 2.875 122.863 119.914 0.124 0.000 2.483 464 V HA 0.747 4.867 4.120 0.000 0.000 0.297 464 V C -0.524 175.613 176.094 0.071 0.000 1.027 464 V CA -0.387 61.973 62.300 0.100 0.000 0.855 464 V CB 1.214 33.106 31.823 0.116 0.000 0.995 464 V HN 0.774 nan 8.190 nan 0.000 0.424 465 A N 3.494 126.341 122.820 0.045 0.000 2.423 465 A HA 1.079 5.399 4.320 0.000 0.000 0.304 465 A C 0.196 177.804 177.584 0.040 0.000 1.104 465 A CA 0.085 52.139 52.037 0.028 0.000 0.757 465 A CB 2.175 21.182 19.000 0.011 0.000 1.313 465 A HN 1.473 nan 8.150 nan 0.000 0.423 466 G N -0.031 108.798 108.800 0.048 0.000 2.498 466 G HA2 0.492 4.452 3.960 0.000 0.000 0.181 466 G HA3 0.492 4.452 3.960 0.000 0.000 0.181 466 G C -1.142 173.803 174.900 0.075 0.000 1.169 466 G CA -0.180 44.950 45.100 0.050 0.000 0.992 466 G HN 0.871 nan 8.290 nan 0.000 0.490 467 R N -0.780 119.765 120.500 0.074 0.000 2.808 467 R HA 0.736 5.076 4.340 0.000 0.000 0.272 467 R C -1.692 174.704 176.300 0.160 0.000 0.995 467 R CA -0.885 55.266 56.100 0.086 0.000 0.917 467 R CB 1.891 32.203 30.300 0.020 0.000 1.217 467 R HN 0.936 nan 8.270 nan 0.000 0.471 468 F N -0.383 119.562 119.950 -0.008 0.000 2.601 468 F HA 0.627 5.154 4.527 0.000 0.000 0.309 468 F C -1.296 174.527 175.800 0.037 0.000 1.089 468 F CA -0.842 57.155 58.000 -0.005 0.000 0.940 468 F CB 2.034 41.039 39.000 0.009 0.000 1.273 468 F HN 0.429 nan 8.300 nan 0.000 0.450 469 S N 4.085 119.859 115.700 0.124 0.000 2.503 469 S HA 0.811 5.281 4.470 0.000 0.000 0.301 469 S C -1.338 173.353 174.600 0.152 0.000 1.087 469 S CA -0.743 57.472 58.200 0.025 0.000 1.042 469 S CB 1.882 65.094 63.200 0.020 0.000 1.043 469 S HN 1.134 nan 8.310 nan 0.000 0.489 470 L N 2.965 124.249 121.223 0.102 0.000 2.381 470 L HA 0.721 5.061 4.340 0.000 0.000 0.268 470 L C -1.736 175.185 176.870 0.085 0.000 0.997 470 L CA -1.153 53.779 54.840 0.153 0.000 0.818 470 L CB 1.390 43.582 42.059 0.222 0.000 1.310 470 L HN 0.816 nan 8.230 nan 0.000 0.416 471 I N 3.641 124.261 120.570 0.083 0.000 2.410 471 I HA 0.420 4.590 4.170 0.000 0.000 0.286 471 I C -0.535 175.621 176.117 0.065 0.000 1.009 471 I CA -0.155 61.177 61.300 0.054 0.000 1.111 471 I CB 1.920 39.946 38.000 0.045 0.000 1.262 471 I HN 0.570 nan 8.210 nan 0.000 0.443 472 S N 5.348 121.085 115.700 0.060 0.000 2.634 472 S HA 0.640 5.110 4.470 0.000 0.000 0.296 472 S C -0.550 174.084 174.600 0.058 0.000 1.104 472 S CA -0.563 57.685 58.200 0.080 0.000 0.920 472 S CB 2.532 65.809 63.200 0.129 0.000 1.111 472 S HN 0.375 nan 8.310 nan 0.000 0.493 500 E N 1.027 121.245 120.200 0.031 0.000 2.085 500 E HA -0.006 4.344 4.350 0.000 0.000 0.194 500 E C 2.477 179.123 176.600 0.077 0.000 0.994 500 E CA 1.513 57.942 56.400 0.047 0.000 0.801 500 E CB -0.380 29.346 29.700 0.043 0.000 0.743 500 E HN 0.485 nan 8.360 nan 0.000 0.453 501 L N 0.035 121.310 121.223 0.086 0.000 1.990 501 L HA -0.258 4.082 4.340 0.000 0.000 0.213 501 L C 2.673 179.687 176.870 0.240 0.000 1.072 501 L CA 1.918 56.858 54.840 0.167 0.000 0.755 501 L CB -0.506 41.636 42.059 0.138 0.000 0.889 501 L HN 0.121 nan 8.230 nan 0.000 0.432 502 R N -0.069 120.489 120.500 0.098 0.000 2.132 502 R HA -0.208 4.132 4.340 0.000 0.000 0.233 502 R C 2.084 178.493 176.300 0.182 0.000 1.125 502 R CA 1.694 57.850 56.100 0.094 0.000 0.914 502 R CB -0.726 29.584 30.300 0.017 0.000 0.845 502 R HN 0.306 nan 8.270 nan 0.000 0.431 503 E N 0.737 121.006 120.200 0.115 0.000 2.355 503 E HA -0.259 4.091 4.350 0.000 0.000 0.209 503 E C 1.677 178.344 176.600 0.111 0.000 1.050 503 E CA 1.612 58.069 56.400 0.096 0.000 0.843 503 E CB -0.145 29.594 29.700 0.065 0.000 0.742 503 E HN 0.578 nan 8.360 nan 0.000 0.489 504 E N -1.022 119.272 120.200 0.156 0.000 2.166 504 E HA 0.007 4.357 4.350 0.000 0.000 0.192 504 E C 1.870 178.534 176.600 0.107 0.000 0.967 504 E CA 0.019 56.482 56.400 0.106 0.000 0.840 504 E CB -0.175 29.573 29.700 0.079 0.000 0.795 504 E HN 0.124 nan 8.360 nan 0.000 0.470 505 F N 2.588 122.557 119.950 0.032 0.000 2.091 505 F HA -0.258 4.269 4.527 0.000 0.000 0.299 505 F C 2.072 177.891 175.800 0.032 0.000 1.103 505 F CA 1.306 59.332 58.000 0.043 0.000 1.228 505 F CB -0.492 38.553 39.000 0.074 0.000 0.984 505 F HN 0.008 nan 8.300 nan 0.000 0.477 506 N N 0.624 119.460 118.700 0.227 0.000 2.000 506 N HA -0.250 4.490 4.740 0.000 0.000 0.198 506 N C 2.086 177.632 175.510 0.060 0.000 1.057 506 N CA 1.788 54.908 53.050 0.117 0.000 0.858 506 N CB -1.274 37.266 38.487 0.089 0.000 1.057 506 N HN 0.283 nan 8.380 nan 0.000 0.423 507 A N 1.230 124.078 122.820 0.047 0.000 1.927 507 A HA -0.156 4.164 4.320 0.000 0.000 0.220 507 A C 2.237 179.819 177.584 -0.003 0.000 1.185 507 A CA 1.374 53.421 52.037 0.017 0.000 0.639 507 A CB -0.865 18.143 19.000 0.014 0.000 0.820 507 A HN 0.261 nan 8.150 nan 0.000 0.451 508 L N -0.176 121.035 121.223 -0.020 0.000 2.353 508 L HA -0.054 4.286 4.340 0.000 0.000 0.220 508 L C 2.373 179.219 176.870 -0.040 0.000 1.133 508 L CA 2.048 56.853 54.840 -0.057 0.000 0.798 508 L CB -0.435 41.541 42.059 -0.139 0.000 0.922 508 L HN 0.312 nan 8.230 nan 0.000 0.445 509 S N -0.789 114.905 115.700 -0.010 0.000 2.377 509 S HA -0.193 4.277 4.470 0.000 0.000 0.223 509 S C 1.663 176.254 174.600 -0.014 0.000 1.030 509 S CA 0.922 59.118 58.200 -0.008 0.000 0.970 509 S CB -0.293 62.909 63.200 0.004 0.000 0.830 509 S HN 0.716 nan 8.310 nan 0.000 0.473 510 Q N 1.151 120.945 119.800 -0.010 0.000 2.534 510 Q HA -0.201 4.138 4.340 0.000 0.000 0.218 510 Q C 0.989 176.982 176.000 -0.013 0.000 0.989 510 Q CA 1.437 57.234 55.803 -0.010 0.000 0.903 510 Q CB -0.283 28.451 28.738 -0.006 0.000 0.942 510 Q HN 0.590 nan 8.270 nan 0.000 0.501 511 E N 0.194 120.384 120.200 -0.017 0.000 2.434 511 E HA 0.216 4.566 4.350 0.000 0.000 0.207 511 E C 0.110 176.699 176.600 -0.017 0.000 0.929 511 E CA -0.350 56.039 56.400 -0.017 0.000 1.001 511 E CB 0.405 30.093 29.700 -0.020 0.000 1.016 511 E HN 0.373 nan 8.360 nan 0.000 0.502 512 I N 2.686 123.245 120.570 -0.019 0.000 2.989 512 I HA -0.169 4.001 4.170 0.000 0.000 0.311 512 I C 1.069 177.178 176.117 -0.014 0.000 1.221 512 I CA -0.147 61.143 61.300 -0.017 0.000 1.449 512 I CB 0.160 38.150 38.000 -0.016 0.000 1.325 512 I HN 0.061 nan 8.210 nan 0.000 0.557 513 A N 7.345 130.158 122.820 -0.012 0.000 2.227 513 A HA 0.277 4.597 4.320 0.000 0.000 0.279 513 A C 1.064 178.642 177.584 -0.010 0.000 1.367 513 A CA 0.477 52.509 52.037 -0.009 0.000 0.824 513 A CB 0.306 19.302 19.000 -0.007 0.000 1.214 513 A HN 0.860 nan 8.150 nan 0.000 0.514 514 M N -2.501 117.095 119.600 -0.007 0.000 3.192 514 M HA 0.032 4.512 4.480 0.000 0.000 0.213 514 M C 2.283 178.578 176.300 -0.008 0.000 1.723 514 M CA 0.855 56.149 55.300 -0.009 0.000 1.408 514 M CB -0.582 32.015 32.600 -0.005 0.000 1.067 514 M HN 0.667 nan 8.290 nan 0.000 0.595 515 S N 1.179 116.877 115.700 -0.002 0.000 2.372 515 S HA -0.185 4.285 4.470 0.000 0.000 0.227 515 S C 1.797 176.395 174.600 -0.003 0.000 1.044 515 S CA 1.455 59.655 58.200 -0.000 0.000 1.050 515 S CB -0.560 62.643 63.200 0.005 0.000 0.901 515 S HN 0.388 nan 8.310 nan 0.000 0.447 516 Q N 0.667 120.465 119.800 -0.003 0.000 2.197 516 Q HA -0.079 4.261 4.340 0.000 0.000 0.207 516 Q C 2.163 178.161 176.000 -0.004 0.000 0.984 516 Q CA 0.892 56.694 55.803 -0.003 0.000 0.869 516 Q CB -0.940 27.796 28.738 -0.003 0.000 0.906 516 Q HN 0.461 nan 8.270 nan 0.000 0.426 517 L N 0.648 121.867 121.223 -0.007 0.000 1.961 517 L HA -0.103 4.237 4.340 0.000 0.000 0.209 517 L C 2.217 179.081 176.870 -0.011 0.000 1.075 517 L CA 1.338 56.174 54.840 -0.008 0.000 0.749 517 L CB -0.923 41.129 42.059 -0.013 0.000 0.890 517 L HN 0.128 nan 8.230 nan 0.000 0.433 518 I N 0.141 120.700 120.570 -0.019 0.000 2.253 518 I HA -0.506 3.664 4.170 0.000 0.000 0.234 518 I C 2.227 178.333 176.117 -0.018 0.000 0.978 518 I CA 2.022 63.306 61.300 -0.026 0.000 1.271 518 I CB -1.135 36.849 38.000 -0.028 0.000 0.978 518 I HN 0.424 nan 8.210 nan 0.000 0.394 519 D N 0.882 121.276 120.400 -0.010 0.000 2.230 519 D HA -0.227 4.413 4.640 0.000 0.000 0.189 519 D C 1.635 177.934 176.300 -0.001 0.000 1.006 519 D CA 1.457 55.454 54.000 -0.004 0.000 0.853 519 D CB -0.645 40.156 40.800 0.001 0.000 0.959 519 D HN 0.207 nan 8.370 nan 0.000 0.449 520 L N 0.200 121.424 121.223 0.001 0.000 3.566 520 L HA 0.134 4.474 4.340 0.000 0.000 0.256 520 L C 0.474 177.348 176.870 0.007 0.000 1.404 520 L CA 0.228 55.073 54.840 0.007 0.000 1.080 520 L CB -0.967 41.097 42.059 0.008 0.000 1.522 520 L HN 0.061 nan 8.230 nan 0.000 0.430 521 A N 0.547 123.367 122.820 0.001 0.000 2.474 521 A HA 0.373 4.693 4.320 0.000 0.000 0.249 521 A C 0.455 178.035 177.584 -0.007 0.000 0.891 521 A CA -0.273 51.761 52.037 -0.004 0.000 1.135 521 A CB -0.173 18.815 19.000 -0.020 0.000 1.191 521 A HN 0.320 nan 8.150 nan 0.000 0.471 522 L N -0.308 120.916 121.223 0.001 0.000 3.429 522 L HA 0.394 4.734 4.340 0.000 0.000 0.311 522 L C -0.726 176.151 176.870 0.012 0.000 1.274 522 L CA 0.080 54.921 54.840 0.002 0.000 1.037 522 L CB 1.297 43.355 42.059 -0.002 0.000 1.433 522 L HN 0.292 nan 8.230 nan 0.000 0.614 523 L N 1.359 122.593 121.223 0.018 0.000 2.377 523 L HA 0.562 4.902 4.340 0.000 0.000 0.270 523 L C -2.281 174.611 176.870 0.037 0.000 0.991 523 L CA -1.650 53.206 54.840 0.027 0.000 0.851 523 L CB 1.313 43.388 42.059 0.027 0.000 1.218 523 L HN -0.226 nan 8.230 nan 0.000 0.420 524 P HA -0.076 nan 4.420 nan 0.000 0.191 524 P C -0.059 177.281 177.300 0.067 0.000 1.337 524 P CA 0.071 63.203 63.100 0.053 0.000 0.945 524 P CB -0.541 31.190 31.700 0.052 0.000 1.664 525 L N 1.935 123.195 121.223 0.063 0.000 2.843 525 L HA -0.043 4.297 4.340 0.000 0.000 0.296 525 L C 0.516 177.437 176.870 0.086 0.000 1.228 525 L CA 0.324 55.204 54.840 0.067 0.000 1.188 525 L CB -1.340 40.749 42.059 0.050 0.000 1.475 525 L HN 0.126 nan 8.230 nan 0.000 0.433 526 D N 1.541 122.005 120.400 0.106 0.000 2.511 526 D HA 0.193 4.833 4.640 0.000 0.000 0.276 526 D C 1.339 177.737 176.300 0.163 0.000 1.220 526 D CA -0.560 53.514 54.000 0.123 0.000 1.077 526 D CB 0.430 41.298 40.800 0.115 0.000 1.126 526 D HN 0.205 nan 8.370 nan 0.000 0.583 527 M N -0.794 118.914 119.600 0.180 0.000 4.029 527 M HA -0.233 4.247 4.480 0.000 0.000 0.292 527 M C 2.121 178.603 176.300 0.304 0.000 1.018 527 M CA 1.893 57.338 55.300 0.242 0.000 1.040 527 M CB -1.373 31.297 32.600 0.117 0.000 1.213 527 M HN 0.589 nan 8.290 nan 0.000 0.652 528 F N 1.149 121.175 119.950 0.127 0.000 2.176 528 F HA -0.272 4.255 4.527 0.000 0.000 0.301 528 F C 2.438 178.325 175.800 0.145 0.000 1.071 528 F CA 2.093 60.166 58.000 0.122 0.000 1.289 528 F CB -0.343 38.696 39.000 0.065 0.000 1.028 528 F HN 0.184 nan 8.300 nan 0.000 0.494 529 S N 0.659 116.383 115.700 0.039 0.000 2.338 529 S HA -0.224 4.246 4.470 0.000 0.000 0.218 529 S C 1.956 176.465 174.600 -0.152 0.000 1.032 529 S CA 1.709 59.866 58.200 -0.072 0.000 0.999 529 S CB -0.464 62.766 63.200 0.050 0.000 0.905 529 S HN 0.404 nan 8.310 nan 0.000 0.439 530 M N 0.525 120.053 119.600 -0.119 0.000 2.106 530 M HA -0.113 4.367 4.480 0.000 0.000 0.259 530 M C 0.464 176.437 176.300 -0.546 0.000 1.068 530 M CA 1.567 56.642 55.300 -0.376 0.000 1.100 530 M CB -0.575 31.654 32.600 -0.618 0.000 1.351 530 M HN 0.218 nan 8.290 nan 0.000 0.404 531 F N -0.879 118.974 119.950 -0.161 0.000 2.898 531 F HA 0.273 4.800 4.527 0.000 0.000 0.290 531 F C 1.678 177.338 175.800 -0.235 0.000 1.195 531 F CA -0.317 57.590 58.000 -0.153 0.000 1.387 531 F CB -0.817 38.114 39.000 -0.115 0.000 0.976 531 F HN 0.011 nan 8.300 nan 0.000 0.510 532 S N 0.689 116.273 115.700 -0.193 0.000 2.357 532 S HA 0.100 4.570 4.470 0.000 0.000 0.209 532 S C 2.504 177.031 174.600 -0.122 0.000 1.023 532 S CA 1.065 59.107 58.200 -0.264 0.000 0.933 532 S CB -0.779 62.210 63.200 -0.352 0.000 0.897 532 S HN 0.454 nan 8.310 nan 0.000 0.529 533 G N 2.510 111.244 108.800 -0.110 0.000 2.545 533 G HA2 -0.134 3.826 3.960 0.000 0.000 0.222 533 G HA3 -0.134 3.826 3.960 0.000 0.000 0.222 533 G C 0.625 175.497 174.900 -0.047 0.000 1.126 533 G CA 0.944 46.003 45.100 -0.069 0.000 0.754 533 G HN 0.599 nan 8.290 nan 0.000 0.583 534 I N 0.844 121.387 120.570 -0.045 0.000 2.845 534 I HA 0.086 4.256 4.170 0.000 0.000 0.296 534 I C 0.058 176.175 176.117 0.001 0.000 1.216 534 I CA 0.575 61.867 61.300 -0.014 0.000 1.438 534 I CB 0.484 38.494 38.000 0.017 0.000 1.342 534 I HN 0.204 nan 8.210 nan 0.000 0.577 535 K N 4.509 124.912 120.400 0.006 0.000 2.535 535 K HA 0.677 4.997 4.320 0.000 0.000 0.253 535 K C -1.101 175.513 176.600 0.023 0.000 0.953 535 K CA -0.683 55.611 56.287 0.012 0.000 0.863 535 K CB 1.688 34.190 32.500 0.004 0.000 1.111 535 K HN 0.470 nan 8.250 nan 0.000 0.431 536 S N 0.598 116.320 115.700 0.036 0.000 2.751 536 S HA 0.302 4.772 4.470 0.000 0.000 0.310 536 S C 1.121 175.756 174.600 0.058 0.000 1.128 536 S CA -0.548 57.681 58.200 0.048 0.000 0.931 536 S CB 1.604 64.836 63.200 0.053 0.000 1.177 536 S HN 0.747 nan 8.310 nan 0.000 0.530 537 T N -0.908 113.690 114.554 0.075 0.000 2.770 537 T HA 0.186 4.536 4.350 0.000 0.000 0.258 537 T C 0.799 175.530 174.700 0.052 0.000 1.039 537 T CA 0.876 63.025 62.100 0.081 0.000 1.143 537 T CB -0.191 68.742 68.868 0.108 0.000 0.866 537 T HN 0.385 nan 8.240 nan 0.000 0.428 538 I N 0.328 120.923 120.570 0.043 0.000 3.784 538 I HA 0.326 4.496 4.170 0.000 0.000 0.282 538 I C -0.755 175.376 176.117 0.024 0.000 1.135 538 I CA -0.911 60.404 61.300 0.026 0.000 1.237 538 I CB 0.561 38.568 38.000 0.012 0.000 1.324 538 I HN -0.003 nan 8.210 nan 0.000 0.437 539 D N 2.229 122.636 120.400 0.013 0.000 2.924 539 D HA 0.224 4.864 4.640 0.000 0.000 0.239 539 D C 0.979 177.283 176.300 0.006 0.000 1.198 539 D CA 0.163 54.166 54.000 0.006 0.000 0.958 539 D CB -0.107 40.692 40.800 -0.002 0.000 1.169 539 D HN 0.474 nan 8.370 nan 0.000 0.438 540 A N 1.140 123.972 122.820 0.020 0.000 1.909 540 A HA 0.175 4.495 4.320 0.000 0.000 0.215 540 A C 2.243 179.841 177.584 0.023 0.000 1.392 540 A CA 0.995 53.048 52.037 0.027 0.000 0.599 540 A CB -0.992 18.035 19.000 0.045 0.000 1.029 540 A HN 0.302 nan 8.150 nan 0.000 0.480 541 A N -0.314 122.535 122.820 0.049 0.000 2.067 541 A HA -0.281 4.039 4.320 0.000 0.000 0.224 541 A C 1.990 179.545 177.584 -0.048 0.000 1.172 541 A CA 2.430 54.511 52.037 0.074 0.000 0.662 541 A CB -0.603 18.475 19.000 0.129 0.000 0.814 541 A HN 0.505 nan 8.150 nan 0.000 0.468 542 K N -0.151 120.221 120.400 -0.046 0.000 1.968 542 K HA -0.020 4.300 4.320 0.000 0.000 0.215 542 K C 1.989 178.526 176.600 -0.106 0.000 1.040 542 K CA 1.585 57.822 56.287 -0.083 0.000 0.959 542 K CB -1.350 31.128 32.500 -0.037 0.000 0.740 542 K HN 0.357 nan 8.250 nan 0.000 0.443 543 S N 1.187 116.850 115.700 -0.061 0.000 2.547 543 S HA 0.033 4.503 4.470 0.000 0.000 0.235 543 S C 1.887 176.451 174.600 -0.059 0.000 0.980 543 S CA 0.771 58.937 58.200 -0.058 0.000 0.941 543 S CB -0.152 63.029 63.200 -0.032 0.000 0.763 543 S HN 0.225 nan 8.310 nan 0.000 0.532 544 M N 0.514 120.082 119.600 -0.053 0.000 2.357 544 M HA 0.098 4.578 4.480 0.000 0.000 0.266 544 M C 2.337 178.595 176.300 -0.069 0.000 1.095 544 M CA 0.777 56.065 55.300 -0.021 0.000 1.156 544 M CB -0.294 32.326 32.600 0.034 0.000 1.365 544 M HN 0.367 nan 8.290 nan 0.000 0.447 545 A N -0.372 122.304 122.820 -0.239 0.000 2.121 545 A HA -0.077 4.243 4.320 0.000 0.000 0.218 545 A C 1.974 179.353 177.584 -0.343 0.000 1.154 545 A CA 1.633 53.325 52.037 -0.575 0.000 0.679 545 A CB -0.710 17.588 19.000 -1.170 0.000 0.795 545 A HN 0.426 nan 8.150 nan 0.000 0.458 546 T N -1.112 113.314 114.554 -0.212 0.000 3.010 546 T HA 0.003 4.353 4.350 0.000 0.000 0.252 546 T C 2.196 176.843 174.700 -0.089 0.000 1.047 546 T CA 1.226 63.236 62.100 -0.150 0.000 1.140 546 T CB -0.016 68.783 68.868 -0.115 0.000 0.885 546 T HN 0.422 nan 8.240 nan 0.000 0.464 547 S N 1.279 116.945 115.700 -0.057 0.000 2.371 547 S HA -0.040 4.430 4.470 0.000 0.000 0.224 547 S C 2.319 176.923 174.600 0.006 0.000 1.029 547 S CA 0.559 58.749 58.200 -0.017 0.000 0.978 547 S CB -0.424 62.776 63.200 -0.001 0.000 0.833 547 S HN 0.232 nan 8.310 nan 0.000 0.466 548 V N 2.541 122.464 119.914 0.014 0.000 2.453 548 V HA -0.237 3.883 4.120 0.000 0.000 0.252 548 V C 2.300 178.416 176.094 0.037 0.000 1.068 548 V CA 1.430 63.766 62.300 0.059 0.000 1.070 548 V CB -0.658 31.234 31.823 0.115 0.000 0.664 548 V HN 0.461 nan 8.190 nan 0.000 0.461 549 M N -0.245 119.328 119.600 -0.044 0.000 2.073 549 M HA -0.113 4.367 4.480 0.000 0.000 0.259 549 M C 2.055 178.377 176.300 0.035 0.000 1.079 549 M CA 1.519 56.785 55.300 -0.056 0.000 1.131 549 M CB -1.268 31.260 32.600 -0.119 0.000 1.316 549 M HN 0.200 nan 8.290 nan 0.000 0.415 550 K N 0.739 121.142 120.400 0.006 0.000 2.703 550 K HA -0.159 4.161 4.320 0.000 0.000 0.197 550 K C 1.020 177.641 176.600 0.034 0.000 1.016 550 K CA 0.763 57.059 56.287 0.016 0.000 0.981 550 K CB 0.239 32.738 32.500 -0.001 0.000 0.805 550 K HN 0.146 nan 8.250 nan 0.000 0.490 551 K N -1.047 119.397 120.400 0.072 0.000 2.412 551 K HA 0.053 4.373 4.320 0.000 0.000 0.201 551 K C 1.554 178.204 176.600 0.082 0.000 1.275 551 K CA 0.180 56.505 56.287 0.063 0.000 0.910 551 K CB -0.564 31.980 32.500 0.073 0.000 1.346 551 K HN -0.026 nan 8.250 nan 0.000 0.490 552 F N 3.409 123.319 119.950 -0.066 0.000 2.011 552 F HA -0.222 4.305 4.527 0.000 0.000 0.296 552 F C 1.253 177.020 175.800 -0.055 0.000 1.144 552 F CA 1.817 59.772 58.000 -0.075 0.000 1.185 552 F CB -0.509 38.439 39.000 -0.087 0.000 0.961 552 F HN -0.022 nan 8.300 nan 0.000 0.485 553 K N 1.315 121.816 120.400 0.169 0.000 2.620 553 K HA -0.044 4.276 4.320 0.000 0.000 0.234 553 K C -0.024 176.590 176.600 0.023 0.000 1.194 553 K CA 0.652 56.984 56.287 0.075 0.000 1.186 553 K CB -0.585 31.954 32.500 0.065 0.000 1.270 553 K HN 0.381 nan 8.250 nan 0.000 0.235 554 K N 0.359 120.750 120.400 -0.016 0.000 3.496 554 K HA -0.016 4.304 4.320 0.000 0.000 0.135 554 K C -1.669 174.887 176.600 -0.075 0.000 1.127 554 K CA -0.023 56.243 56.287 -0.034 0.000 0.813 554 K CB -0.147 32.342 32.500 -0.018 0.000 0.831 554 K HN 0.365 nan 8.250 nan 0.000 0.389 555 S N -2.215 113.417 115.700 -0.112 0.000 2.727 555 S HA 0.580 5.050 4.470 0.000 0.000 0.278 555 S C 1.051 175.557 174.600 -0.157 0.000 1.186 555 S CA 0.042 58.148 58.200 -0.157 0.000 0.836 555 S CB 0.668 63.717 63.200 -0.252 0.000 1.186 555 S HN 0.317 nan 8.310 nan 0.000 0.499 556 G N 1.764 110.466 108.800 -0.164 0.000 2.900 556 G HA2 -0.178 3.782 3.960 0.000 0.000 0.212 556 G HA3 -0.178 3.782 3.960 0.000 0.000 0.212 556 G C 1.387 176.208 174.900 -0.132 0.000 1.359 556 G CA 1.374 46.395 45.100 -0.131 0.000 0.800 556 G HN 0.722 nan 8.290 nan 0.000 0.680 557 L N 0.845 121.969 121.223 -0.166 0.000 2.113 557 L HA -0.311 4.029 4.340 0.000 0.000 0.221 557 L C 3.346 180.171 176.870 -0.075 0.000 1.084 557 L CA 1.731 56.503 54.840 -0.112 0.000 0.787 557 L CB -1.092 40.878 42.059 -0.149 0.000 0.893 557 L HN 0.475 nan 8.230 nan 0.000 0.440 558 A N 1.029 123.781 122.820 -0.113 0.000 2.240 558 A HA -0.273 4.047 4.320 0.000 0.000 0.199 558 A C 1.891 179.459 177.584 -0.027 0.000 1.172 558 A CA 2.070 54.084 52.037 -0.038 0.000 0.807 558 A CB -1.072 17.899 19.000 -0.047 0.000 0.830 558 A HN 0.562 nan 8.150 nan 0.000 0.527 559 N N 0.736 119.414 118.700 -0.037 0.000 2.106 559 N HA -0.321 4.419 4.740 0.000 0.000 0.200 559 N C 2.031 177.517 175.510 -0.040 0.000 1.014 559 N CA 2.711 55.741 53.050 -0.034 0.000 0.891 559 N CB -1.184 37.278 38.487 -0.041 0.000 1.069 559 N HN 0.751 nan 8.380 nan 0.000 0.490 560 S N 1.462 117.131 115.700 -0.051 0.000 2.389 560 S HA -0.194 4.276 4.470 0.000 0.000 0.229 560 S C 2.285 176.846 174.600 -0.065 0.000 1.048 560 S CA 2.275 60.437 58.200 -0.063 0.000 1.117 560 S CB -1.153 62.008 63.200 -0.064 0.000 1.020 560 S HN 0.170 nan 8.310 nan 0.000 0.430 561 V N 1.968 121.858 119.914 -0.041 0.000 2.380 561 V HA -0.179 3.941 4.120 0.000 0.000 0.251 561 V C 2.998 179.077 176.094 -0.024 0.000 1.063 561 V CA 2.161 64.445 62.300 -0.027 0.000 1.055 561 V CB -1.209 30.627 31.823 0.022 0.000 0.657 561 V HN 0.749 nan 8.190 nan 0.000 0.455 562 S N -1.402 114.288 115.700 -0.015 0.000 2.447 562 S HA -0.180 4.290 4.470 0.000 0.000 0.233 562 S C 1.971 176.554 174.600 -0.027 0.000 1.006 562 S CA 1.981 60.176 58.200 -0.009 0.000 0.957 562 S CB -0.238 62.959 63.200 -0.004 0.000 0.773 562 S HN 0.721 nan 8.310 nan 0.000 0.507 563 T N 2.364 116.888 114.554 -0.049 0.000 2.706 563 T HA 0.024 4.374 4.350 0.000 0.000 0.255 563 T C 1.667 176.313 174.700 -0.089 0.000 1.048 563 T CA 1.227 63.289 62.100 -0.064 0.000 1.153 563 T CB -0.616 68.206 68.868 -0.076 0.000 0.865 563 T HN 0.343 nan 8.240 nan 0.000 0.414 564 L N 1.434 122.571 121.223 -0.144 0.000 2.030 564 L HA -0.240 4.100 4.340 0.000 0.000 0.222 564 L C 2.375 179.174 176.870 -0.118 0.000 1.082 564 L CA 2.216 56.921 54.840 -0.226 0.000 0.785 564 L CB -1.487 40.353 42.059 -0.365 0.000 0.895 564 L HN 0.284 nan 8.230 nan 0.000 0.439 565 T N -0.200 114.321 114.554 -0.055 0.000 2.592 565 T HA -0.254 4.096 4.350 0.000 0.000 0.267 565 T C 1.544 176.248 174.700 0.007 0.000 1.060 565 T CA 1.880 63.983 62.100 0.006 0.000 1.167 565 T CB -0.566 68.312 68.868 0.017 0.000 0.863 565 T HN 0.531 nan 8.240 nan 0.000 0.431 566 D N 1.054 121.449 120.400 -0.010 0.000 2.078 566 D HA -0.048 4.592 4.640 0.000 0.000 0.193 566 D C 2.411 178.707 176.300 -0.007 0.000 0.990 566 D CA 1.224 55.221 54.000 -0.005 0.000 0.827 566 D CB -0.538 40.255 40.800 -0.011 0.000 0.975 566 D HN 0.264 nan 8.370 nan 0.000 0.451 567 S N 0.550 116.233 115.700 -0.029 0.000 2.461 567 S HA -0.163 4.307 4.470 0.000 0.000 0.249 567 S C 1.978 176.579 174.600 0.001 0.000 1.012 567 S CA 0.598 58.779 58.200 -0.031 0.000 0.982 567 S CB -0.152 63.003 63.200 -0.076 0.000 0.764 567 S HN 0.267 nan 8.310 nan 0.000 0.506 568 L N -0.006 121.231 121.223 0.024 0.000 2.187 568 L HA 0.014 4.354 4.340 0.000 0.000 0.197 568 L C 2.491 179.390 176.870 0.049 0.000 1.090 568 L CA 0.624 55.505 54.840 0.069 0.000 0.781 568 L CB -0.877 41.253 42.059 0.117 0.000 0.956 568 L HN 0.225 nan 8.230 nan 0.000 0.463 569 S N 0.543 116.266 115.700 0.039 0.000 2.404 569 S HA -0.269 4.201 4.470 0.000 0.000 0.230 569 S C 1.484 176.097 174.600 0.022 0.000 1.046 569 S CA 1.973 60.191 58.200 0.029 0.000 1.135 569 S CB -0.685 62.529 63.200 0.022 0.000 1.056 569 S HN 0.437 nan 8.310 nan 0.000 0.426 570 D N 1.866 122.275 120.400 0.015 0.000 2.170 570 D HA -0.166 4.474 4.640 0.000 0.000 0.193 570 D C 1.929 178.237 176.300 0.013 0.000 1.004 570 D CA 1.566 55.572 54.000 0.010 0.000 0.860 570 D CB -0.361 40.441 40.800 0.003 0.000 0.931 570 D HN 0.506 nan 8.370 nan 0.000 0.448 571 A N 0.315 123.147 122.820 0.019 0.000 2.123 571 A HA 0.321 4.641 4.320 0.000 0.000 0.214 571 A C 2.136 179.735 177.584 0.025 0.000 1.152 571 A CA 1.121 53.171 52.037 0.022 0.000 0.728 571 A CB 0.079 19.096 19.000 0.029 0.000 0.814 571 A HN 0.240 nan 8.150 nan 0.000 0.464 572 A N -1.115 121.722 122.820 0.027 0.000 2.115 572 A HA 0.248 4.568 4.320 0.000 0.000 0.211 572 A C 2.118 179.713 177.584 0.018 0.000 1.169 572 A CA 1.224 53.276 52.037 0.025 0.000 0.787 572 A CB -0.149 18.869 19.000 0.031 0.000 0.858 572 A HN 0.347 nan 8.150 nan 0.000 0.474 573 S N -0.696 115.014 115.700 0.017 0.000 2.421 573 S HA -0.019 4.451 4.470 0.000 0.000 0.224 573 S C 2.114 176.720 174.600 0.010 0.000 1.035 573 S CA 0.957 59.164 58.200 0.013 0.000 0.953 573 S CB -0.101 63.106 63.200 0.012 0.000 0.810 573 S HN 0.549 nan 8.310 nan 0.000 0.497 574 S N 1.076 116.782 115.700 0.010 0.000 2.374 574 S HA -0.068 4.402 4.470 0.000 0.000 0.207 574 S C 1.658 176.263 174.600 0.008 0.000 1.042 574 S CA 1.302 59.507 58.200 0.008 0.000 1.034 574 S CB -0.555 62.650 63.200 0.008 0.000 1.018 574 S HN 0.357 nan 8.310 nan 0.000 0.419 575 I N 0.468 121.044 120.570 0.010 0.000 4.374 575 I HA -0.436 3.734 4.170 0.000 0.000 0.078 575 I C 1.659 177.781 176.117 0.007 0.000 0.592 575 I CA 2.815 64.121 61.300 0.010 0.000 0.987 575 I CB -1.682 36.324 38.000 0.010 0.000 0.884 575 I HN 0.411 nan 8.210 nan 0.000 0.180 576 S N -0.511 115.193 115.700 0.006 0.000 2.387 576 S HA -0.175 4.295 4.470 0.000 0.000 0.230 576 S C 1.540 176.143 174.600 0.005 0.000 1.035 576 S CA 1.870 60.073 58.200 0.005 0.000 1.014 576 S CB -0.285 62.917 63.200 0.004 0.000 0.836 576 S HN 0.539 nan 8.310 nan 0.000 0.466 577 R N 1.432 121.935 120.500 0.005 0.000 2.734 577 R HA 0.336 4.676 4.340 0.000 0.000 0.395 577 R C 0.038 176.342 176.300 0.005 0.000 1.096 577 R CA -0.591 55.512 56.100 0.005 0.000 1.071 577 R CB -0.094 30.208 30.300 0.004 0.000 1.348 577 R HN 0.233 nan 8.270 nan 0.000 0.600 578 G N 0.575 109.380 108.800 0.007 0.000 2.305 578 G HA2 0.303 4.263 3.960 0.000 0.000 0.243 578 G HA3 0.303 4.263 3.960 0.000 0.000 0.243 578 G C -0.009 174.895 174.900 0.007 0.000 1.288 578 G CA 0.124 45.229 45.100 0.009 0.000 0.901 578 G HN 0.512 nan 8.290 nan 0.000 0.516 579 A N 3.162 125.987 122.820 0.007 0.000 2.566 579 A HA 0.295 4.615 4.320 0.000 0.000 0.245 579 A C 1.830 179.418 177.584 0.006 0.000 1.056 579 A CA 0.623 52.663 52.037 0.005 0.000 0.757 579 A CB 0.114 19.116 19.000 0.003 0.000 0.979 579 A HN 0.855 nan 8.150 nan 0.000 0.508 580 S N 2.534 118.237 115.700 0.005 0.000 2.372 580 S HA -0.212 4.258 4.470 0.000 0.000 0.227 580 S C 1.621 176.226 174.600 0.007 0.000 1.044 580 S CA 1.306 59.509 58.200 0.005 0.000 1.050 580 S CB -0.768 62.434 63.200 0.004 0.000 0.901 580 S HN 0.735 nan 8.310 nan 0.000 0.447 581 I N 0.028 120.601 120.570 0.006 0.000 4.908 581 I HA -0.356 3.814 4.170 0.000 0.000 0.038 581 I C 0.574 176.696 176.117 0.009 0.000 0.635 581 I CA 2.210 63.514 61.300 0.007 0.000 0.213 581 I CB -1.504 36.502 38.000 0.009 0.000 0.323 581 I HN 0.720 nan 8.210 nan 0.000 0.152 582 R N 0.275 120.783 120.500 0.013 0.000 3.176 582 R HA 0.460 4.800 4.340 0.000 0.000 0.284 582 R C -1.931 174.382 176.300 0.022 0.000 0.985 582 R CA -0.054 56.055 56.100 0.015 0.000 0.853 582 R CB 0.817 31.124 30.300 0.010 0.000 1.309 582 R HN 0.923 nan 8.270 nan 0.000 0.528 583 S N 0.764 116.479 115.700 0.025 0.000 2.649 583 S HA 0.350 4.820 4.470 0.000 0.000 0.274 583 S C -0.857 173.765 174.600 0.037 0.000 1.176 583 S CA -0.879 57.343 58.200 0.036 0.000 0.988 583 S CB 1.886 65.109 63.200 0.039 0.000 1.071 583 S HN 0.419 nan 8.310 nan 0.000 0.478 584 V N 3.246 123.188 119.914 0.048 0.000 2.313 584 V HA 0.705 4.825 4.120 0.000 0.000 0.252 584 V C 0.939 177.074 176.094 0.068 0.000 1.112 584 V CA 1.343 63.671 62.300 0.048 0.000 0.984 584 V CB -0.299 31.552 31.823 0.047 0.000 1.157 584 V HN 1.392 nan 8.190 nan 0.000 0.493 585 G N 3.183 112.011 108.800 0.047 0.000 2.361 585 G HA2 0.173 4.133 3.960 0.000 0.000 0.305 585 G HA3 0.173 4.133 3.960 0.000 0.000 0.305 585 G C 0.597 175.512 174.900 0.025 0.000 1.367 585 G CA 0.086 45.211 45.100 0.042 0.000 0.951 585 G HN 0.796 nan 8.290 nan 0.000 0.615 586 S N -0.628 115.080 115.700 0.013 0.000 2.393 586 S HA 0.030 4.500 4.470 0.000 0.000 0.235 586 S C 1.188 175.794 174.600 0.010 0.000 1.061 586 S CA 2.483 60.686 58.200 0.005 0.000 1.129 586 S CB -0.414 62.782 63.200 -0.006 0.000 1.011 586 S HN 2.019 nan 8.310 nan 0.000 0.436 587 S N -0.695 115.014 115.700 0.014 0.000 2.611 587 S HA 0.716 5.186 4.470 0.000 0.000 0.268 587 S C -0.718 173.900 174.600 0.029 0.000 1.156 587 S CA -0.553 57.658 58.200 0.018 0.000 0.817 587 S CB 1.267 64.474 63.200 0.012 0.000 1.122 587 S HN 0.950 nan 8.310 nan 0.000 0.466 588 A N 1.440 124.278 122.820 0.031 0.000 2.587 588 A HA 0.465 4.785 4.320 0.000 0.000 0.235 588 A C 0.425 178.043 177.584 0.056 0.000 1.044 588 A CA 0.723 52.784 52.037 0.041 0.000 0.754 588 A CB -0.533 18.487 19.000 0.033 0.000 0.968 588 A HN 1.722 nan 8.150 nan 0.000 0.509 589 S N 0.624 116.375 115.700 0.085 0.000 2.888 589 S HA 0.495 4.965 4.470 0.000 0.000 0.145 589 S C 0.509 175.246 174.600 0.228 0.000 0.705 589 S CA 0.440 58.721 58.200 0.135 0.000 0.891 589 S CB -0.415 62.847 63.200 0.104 0.000 1.592 589 S HN 2.468 nan 8.310 nan 0.000 0.514 590 A N 2.293 125.214 122.820 0.168 0.000 1.745 590 A HA -0.347 3.973 4.320 0.000 0.000 0.339 590 A C 1.567 179.197 177.584 0.076 0.000 4.536 590 A CA 3.012 55.101 52.037 0.086 0.000 1.018 590 A CB -2.415 16.602 19.000 0.029 0.000 0.591 590 A HN 1.205 nan 8.150 nan 0.000 0.481 591 W N -1.095 120.205 121.300 -0.001 0.000 2.256 591 W HA -0.202 4.458 4.660 0.000 0.000 0.334 591 W C 2.838 179.370 176.519 0.021 0.000 1.310 591 W CA 2.318 59.663 57.345 0.001 0.000 1.180 591 W CB -1.745 27.706 29.460 -0.014 0.000 1.136 591 W HN 0.485 nan 8.180 nan 0.000 0.469 592 T N 0.651 115.391 114.554 0.311 0.000 2.502 592 T HA -0.288 4.062 4.350 0.000 0.000 0.258 592 T C 1.455 176.237 174.700 0.136 0.000 1.146 592 T CA 2.291 64.513 62.100 0.204 0.000 1.208 592 T CB -1.125 67.837 68.868 0.157 0.000 0.864 592 T HN 0.370 nan 8.240 nan 0.000 0.402 593 D N 1.610 122.074 120.400 0.106 0.000 2.103 593 D HA -0.125 4.515 4.640 0.000 0.000 0.190 593 D C 2.167 178.492 176.300 0.041 0.000 0.997 593 D CA 1.388 55.428 54.000 0.067 0.000 0.833 593 D CB -1.052 39.782 40.800 0.056 0.000 0.961 593 D HN 0.306 nan 8.370 nan 0.000 0.447 594 V N 0.833 120.766 119.914 0.031 0.000 2.527 594 V HA -0.253 3.867 4.120 0.000 0.000 0.255 594 V C 2.709 178.796 176.094 -0.010 0.000 1.081 594 V CA 2.092 64.391 62.300 -0.001 0.000 1.092 594 V CB -0.478 31.327 31.823 -0.030 0.000 0.673 594 V HN 0.294 nan 8.190 nan 0.000 0.470 595 S N -1.287 114.415 115.700 0.002 0.000 2.427 595 S HA -0.102 4.368 4.470 0.000 0.000 0.224 595 S C 2.020 176.627 174.600 0.012 0.000 1.047 595 S CA 1.179 59.379 58.200 -0.000 0.000 0.953 595 S CB -0.141 63.066 63.200 0.011 0.000 0.824 595 S HN 0.648 nan 8.310 nan 0.000 0.502 596 T N 2.207 116.779 114.554 0.030 0.000 2.680 596 T HA -0.235 4.115 4.350 0.000 0.000 0.268 596 T C 1.880 176.586 174.700 0.010 0.000 1.033 596 T CA 2.047 64.163 62.100 0.026 0.000 1.152 596 T CB -0.255 68.637 68.868 0.040 0.000 0.859 596 T HN 0.343 nan 8.240 nan 0.000 0.452 597 Q N 0.573 120.378 119.800 0.008 0.000 2.240 597 Q HA 0.244 4.584 4.340 0.000 0.000 0.194 597 Q C 1.402 177.400 176.000 -0.004 0.000 0.982 597 Q CA 0.481 56.285 55.803 0.002 0.000 0.842 597 Q CB -0.439 28.301 28.738 0.004 0.000 0.941 597 Q HN 0.536 nan 8.270 nan 0.000 0.516 598 I N 3.097 123.662 120.570 -0.008 0.000 2.928 598 I HA -0.038 4.132 4.170 0.000 0.000 0.301 598 I C -0.320 175.789 176.117 -0.015 0.000 1.049 598 I CA 0.550 61.842 61.300 -0.013 0.000 2.558 598 I CB -0.379 37.609 38.000 -0.019 0.000 1.646 598 I HN 0.363 nan 8.210 nan 0.000 1.158 599 T N -0.352 114.195 114.554 -0.011 0.000 4.058 599 T HA 0.058 4.408 4.350 0.000 0.000 0.252 599 T C 1.190 175.883 174.700 -0.011 0.000 1.264 599 T CA -0.393 61.700 62.100 -0.011 0.000 1.094 599 T CB -0.310 68.552 68.868 -0.010 0.000 1.316 599 T HN 0.617 nan 8.240 nan 0.000 0.872 600 D N 1.067 121.459 120.400 -0.014 0.000 2.392 600 D HA -0.065 4.575 4.640 0.000 0.000 0.228 600 D C 0.419 176.712 176.300 -0.012 0.000 1.003 600 D CA 0.057 54.049 54.000 -0.014 0.000 0.917 600 D CB -0.154 40.636 40.800 -0.017 0.000 0.890 600 D HN 0.453 nan 8.370 nan 0.000 0.532 601 V N -1.099 118.808 119.914 -0.012 0.000 3.181 601 V HA 0.677 4.797 4.120 0.000 0.000 0.314 601 V C 0.026 176.115 176.094 -0.008 0.000 1.173 601 V CA -0.945 61.349 62.300 -0.010 0.000 1.052 601 V CB 1.596 33.413 31.823 -0.010 0.000 1.123 601 V HN 0.166 nan 8.190 nan 0.000 0.454 602 S N -0.505 115.191 115.700 -0.007 0.000 2.615 602 S HA 0.650 5.120 4.470 0.000 0.000 0.269 602 S C -0.889 173.709 174.600 -0.004 0.000 1.161 602 S CA 0.267 58.464 58.200 -0.005 0.000 0.817 602 S CB 1.554 64.751 63.200 -0.005 0.000 1.131 602 S HN 2.581 nan 8.310 nan 0.000 0.467 603 S N 1.043 116.741 115.700 -0.003 0.000 3.392 603 S HA 0.075 4.545 4.470 0.000 0.000 0.856 603 S C 0.373 174.972 174.600 -0.002 0.000 1.165 603 S CA 1.060 59.259 58.200 -0.002 0.000 0.983 603 S CB -1.710 61.488 63.200 -0.003 0.000 0.672 603 S HN 2.443 nan 8.310 nan 0.000 0.271 604 S N 0.664 116.363 115.700 -0.001 0.000 1.324 604 S HA -0.135 4.335 4.470 0.000 0.000 0.253 604 S C 0.683 175.283 174.600 0.000 0.000 0.577 604 S CA 0.995 59.194 58.200 -0.001 0.000 0.931 604 S CB -1.878 61.322 63.200 -0.001 0.000 0.793 604 S HN 2.349 nan 8.310 nan 0.000 0.485 605 V N 1.461 121.376 119.914 0.002 0.000 6.981 605 V HA 0.902 5.022 4.120 0.000 0.000 0.267 605 V C 0.643 176.742 176.094 0.008 0.000 1.691 605 V CA 0.449 62.752 62.300 0.004 0.000 0.587 605 V CB 0.361 32.188 31.823 0.006 0.000 1.625 605 V HN 1.126 nan 8.190 nan 0.000 0.354 606 S N -0.126 115.584 115.700 0.017 0.000 2.621 606 S HA 0.550 5.020 4.470 0.000 0.000 0.302 606 S C 0.855 175.467 174.600 0.021 0.000 1.093 606 S CA 0.187 58.401 58.200 0.024 0.000 1.017 606 S CB 1.459 64.684 63.200 0.042 0.000 1.077 606 S HN 1.460 nan 8.310 nan 0.000 0.517 607 S N 2.352 118.059 115.700 0.012 0.000 2.415 607 S HA -0.194 4.276 4.470 0.000 0.000 0.236 607 S C 1.725 176.307 174.600 -0.030 0.000 1.295 607 S CA 1.099 59.294 58.200 -0.009 0.000 2.080 607 S CB -1.781 61.410 63.200 -0.014 0.000 0.831 607 S HN 0.885 nan 8.310 nan 0.000 0.368 608 I N 1.721 122.246 120.570 -0.074 0.000 3.938 608 I HA -0.428 3.742 4.170 0.000 0.000 0.148 608 I C 2.692 178.708 176.117 -0.169 0.000 0.715 608 I CA 2.260 63.438 61.300 -0.202 0.000 0.935 608 I CB -1.734 36.045 38.000 -0.368 0.000 0.757 608 I HN 0.514 nan 8.210 nan 0.000 0.267 609 S N -0.126 115.559 115.700 -0.025 0.000 2.393 609 S HA -0.291 4.179 4.470 0.000 0.000 0.234 609 S C 1.882 176.475 174.600 -0.012 0.000 1.064 609 S CA 2.454 60.678 58.200 0.040 0.000 1.088 609 S CB -0.699 62.556 63.200 0.093 0.000 0.939 609 S HN 0.594 nan 8.310 nan 0.000 0.448 610 T N 1.875 116.418 114.554 -0.018 0.000 2.674 610 T HA -0.143 4.207 4.350 0.000 0.000 0.265 610 T C 2.006 176.687 174.700 -0.032 0.000 1.039 610 T CA 1.645 63.733 62.100 -0.019 0.000 1.150 610 T CB -0.407 68.452 68.868 -0.015 0.000 0.864 610 T HN 0.401 nan 8.240 nan 0.000 0.427 611 Q N 0.830 120.598 119.800 -0.053 0.000 1.967 611 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 611 Q C 2.697 178.660 176.000 -0.063 0.000 0.985 611 Q CA 1.891 57.663 55.803 -0.051 0.000 0.839 611 Q CB -1.220 27.480 28.738 -0.064 0.000 0.906 611 Q HN 0.406 nan 8.270 nan 0.000 0.423 612 T N 0.499 114.969 114.554 -0.141 0.000 2.616 612 T HA -0.344 4.006 4.350 0.000 0.000 0.261 612 T C 1.893 176.566 174.700 -0.045 0.000 1.105 612 T CA 1.842 63.836 62.100 -0.176 0.000 1.159 612 T CB -0.897 67.840 68.868 -0.219 0.000 0.856 612 T HN 0.342 nan 8.240 nan 0.000 0.449 613 S N 0.175 115.861 115.700 -0.024 0.000 2.414 613 S HA -0.207 4.263 4.470 0.000 0.000 0.225 613 S C 2.258 176.863 174.600 0.008 0.000 1.041 613 S CA 2.304 60.508 58.200 0.007 0.000 1.114 613 S CB -1.048 62.155 63.200 0.004 0.000 1.064 613 S HN 0.639 nan 8.310 nan 0.000 0.420 614 T N 1.717 116.270 114.554 -0.002 0.000 2.869 614 T HA -0.076 4.274 4.350 0.000 0.000 0.270 614 T C 1.622 176.327 174.700 0.009 0.000 1.082 614 T CA 1.364 63.462 62.100 -0.004 0.000 1.123 614 T CB -0.343 68.519 68.868 -0.009 0.000 0.856 614 T HN 0.465 nan 8.240 nan 0.000 0.499 615 I N 0.263 120.854 120.570 0.035 0.000 3.419 615 I HA -0.051 4.119 4.170 0.000 0.000 0.286 615 I C 1.946 178.128 176.117 0.109 0.000 1.268 615 I CA 0.339 61.694 61.300 0.093 0.000 1.414 615 I CB 0.127 38.231 38.000 0.173 0.000 1.074 615 I HN 0.140 nan 8.210 nan 0.000 0.457 616 S N 0.787 116.531 115.700 0.074 0.000 2.317 616 S HA -0.104 4.366 4.470 0.000 0.000 0.212 616 S C 1.799 176.397 174.600 -0.002 0.000 1.030 616 S CA 0.772 59.013 58.200 0.068 0.000 0.970 616 S CB -0.281 62.968 63.200 0.081 0.000 0.928 616 S HN 0.293 nan 8.310 nan 0.000 0.451 617 R N 1.187 121.682 120.500 -0.008 0.000 2.261 617 R HA -0.233 4.107 4.340 0.000 0.000 0.252 617 R C 2.416 178.669 176.300 -0.078 0.000 1.116 617 R CA 2.333 58.410 56.100 -0.038 0.000 0.942 617 R CB -0.498 29.779 30.300 -0.038 0.000 0.932 617 R HN 0.349 nan 8.270 nan 0.000 0.441 618 R N 0.221 120.662 120.500 -0.099 0.000 2.078 618 R HA -0.100 4.240 4.340 0.000 0.000 0.224 618 R C 2.284 178.486 176.300 -0.164 0.000 1.149 618 R CA 1.715 57.699 56.100 -0.193 0.000 0.916 618 R CB -0.661 29.491 30.300 -0.246 0.000 0.821 618 R HN 0.232 nan 8.270 nan 0.000 0.434 619 L N 1.243 122.442 121.223 -0.040 0.000 2.012 619 L HA -0.363 3.977 4.340 0.000 0.000 0.236 619 L C 2.256 179.009 176.870 -0.195 0.000 1.099 619 L CA 2.325 57.196 54.840 0.051 0.000 0.821 619 L CB -0.690 41.406 42.059 0.062 0.000 0.918 619 L HN 0.451 nan 8.230 nan 0.000 0.445 620 R N -0.496 119.772 120.500 -0.387 0.000 1.337 620 R HA -0.239 4.101 4.340 0.000 0.000 0.056 620 R C 1.782 177.952 176.300 -0.217 0.000 0.427 620 R CA 0.637 56.357 56.100 -0.634 0.000 2.101 620 R CB -1.198 28.995 30.300 -0.179 0.000 0.462 620 R HN 0.205 nan 8.270 nan 0.000 0.778 621 L N 1.032 122.239 121.223 -0.026 0.000 2.241 621 L HA -0.415 3.925 4.340 0.000 0.000 0.244 621 L C 2.500 179.393 176.870 0.039 0.000 1.128 621 L CA 3.229 58.094 54.840 0.042 0.000 0.849 621 L CB -1.170 40.900 42.059 0.018 0.000 0.965 621 L HN 0.877 nan 8.230 nan 0.000 0.444 622 K N -0.196 120.195 120.400 -0.014 0.000 2.023 622 K HA -0.287 4.033 4.320 0.000 0.000 0.227 622 K C 1.921 178.556 176.600 0.059 0.000 1.054 622 K CA 2.337 58.612 56.287 -0.019 0.000 0.977 622 K CB -1.058 31.363 32.500 -0.132 0.000 0.733 622 K HN 0.626 nan 8.250 nan 0.000 0.451 623 E N -0.231 120.023 120.200 0.090 0.000 2.160 623 E HA -0.316 4.034 4.350 0.000 0.000 0.237 623 E C 1.986 178.693 176.600 0.178 0.000 1.069 623 E CA 2.177 58.707 56.400 0.217 0.000 0.950 623 E CB -0.442 29.327 29.700 0.116 0.000 0.832 623 E HN 0.342 nan 8.360 nan 0.000 0.496 624 M N -0.311 119.388 119.600 0.165 0.000 2.785 624 M HA -0.283 4.197 4.480 0.000 0.000 0.260 624 M C 1.838 178.226 176.300 0.147 0.000 0.983 624 M CA 1.985 57.387 55.300 0.169 0.000 1.018 624 M CB -1.894 30.811 32.600 0.175 0.000 1.371 624 M HN 0.204 nan 8.290 nan 0.000 0.474 625 A N -0.582 122.330 122.820 0.153 0.000 2.253 625 A HA 0.182 4.502 4.320 0.000 0.000 0.225 625 A C 1.313 178.981 177.584 0.140 0.000 1.521 625 A CA 1.399 53.529 52.037 0.155 0.000 1.494 625 A CB -0.722 18.380 19.000 0.170 0.000 0.804 625 A HN 0.702 nan 8.150 nan 0.000 0.614 626 T N -1.565 113.066 114.554 0.129 0.000 3.680 626 T HA 0.195 4.545 4.350 0.000 0.000 0.212 626 T C -0.901 173.848 174.700 0.082 0.000 0.820 626 T CA 0.587 62.755 62.100 0.113 0.000 1.037 626 T CB 0.109 69.063 68.868 0.145 0.000 1.004 626 T HN 0.699 nan 8.240 nan 0.000 0.339 627 Q N 1.323 121.167 119.800 0.073 0.000 2.313 627 Q HA 0.741 5.081 4.340 0.000 0.000 0.255 627 Q C -1.327 174.697 176.000 0.040 0.000 0.944 627 Q CA -0.532 55.297 55.803 0.043 0.000 0.881 627 Q CB 1.577 30.323 28.738 0.014 0.000 1.375 627 Q HN 0.368 nan 8.270 nan 0.000 0.422 628 T N 0.905 115.484 114.554 0.041 0.000 2.663 628 T HA 0.513 4.863 4.350 0.000 0.000 0.305 628 T C -1.047 173.668 174.700 0.025 0.000 1.660 628 T CA -0.977 61.148 62.100 0.042 0.000 0.976 628 T CB 0.962 69.884 68.868 0.090 0.000 1.705 628 T HN 0.629 nan 8.240 nan 0.000 0.494 629 E N -0.119 120.088 120.200 0.012 0.000 2.303 629 E HA 0.697 5.047 4.350 0.000 0.000 0.254 629 E C 0.708 177.290 176.600 -0.029 0.000 0.979 629 E CA -0.570 55.823 56.400 -0.011 0.000 0.843 629 E CB 0.547 30.230 29.700 -0.029 0.000 1.245 629 E HN 1.129 nan 8.360 nan 0.000 0.413 630 G N 0.214 108.987 108.800 -0.044 0.000 2.707 630 G HA2 -0.300 3.660 3.960 0.000 0.000 0.279 630 G HA3 -0.300 3.660 3.960 0.000 0.000 0.279 630 G C -0.418 174.439 174.900 -0.072 0.000 1.345 630 G CA -0.194 44.866 45.100 -0.067 0.000 0.912 630 G HN 0.342 nan 8.290 nan 0.000 0.563 631 M N 1.579 121.117 119.600 -0.103 0.000 2.356 631 M HA 0.134 4.614 4.480 0.000 0.000 0.348 631 M C 0.830 177.039 176.300 -0.153 0.000 1.595 631 M CA 0.816 56.047 55.300 -0.117 0.000 1.095 631 M CB -0.293 32.221 32.600 -0.144 0.000 1.963 631 M HN 0.432 nan 8.290 nan 0.000 0.459 632 N N 3.146 121.795 118.700 -0.084 0.000 2.419 632 N HA 0.232 4.972 4.740 0.000 0.000 0.264 632 N C 0.381 175.879 175.510 -0.020 0.000 1.031 632 N CA -0.594 52.438 53.050 -0.029 0.000 0.951 632 N CB 0.677 39.201 38.487 0.061 0.000 1.101 632 N HN 0.485 nan 8.380 nan 0.000 0.488 633 F N 1.943 121.870 119.950 -0.039 0.000 2.222 633 F HA -0.479 4.048 4.527 0.000 0.000 0.281 633 F C 2.214 177.991 175.800 -0.039 0.000 1.130 633 F CA 1.949 59.926 58.000 -0.037 0.000 1.368 633 F CB -0.563 38.432 39.000 -0.008 0.000 0.890 633 F HN 0.590 nan 8.300 nan 0.000 0.524 634 D N -0.111 120.382 120.400 0.155 0.000 2.170 634 D HA -0.246 4.394 4.640 0.000 0.000 0.193 634 D C 1.501 177.746 176.300 -0.092 0.000 1.004 634 D CA 2.011 55.968 54.000 -0.072 0.000 0.860 634 D CB -1.058 39.555 40.800 -0.313 0.000 0.931 634 D HN 0.448 nan 8.370 nan 0.000 0.448 635 D N -0.050 120.314 120.400 -0.059 0.000 2.384 635 D HA -0.019 4.621 4.640 0.000 0.000 0.222 635 D C 1.929 178.216 176.300 -0.021 0.000 0.976 635 D CA 0.310 54.285 54.000 -0.041 0.000 0.915 635 D CB -0.061 40.718 40.800 -0.035 0.000 0.896 635 D HN 0.382 nan 8.370 nan 0.000 0.523 636 I N -0.465 120.096 120.570 -0.014 0.000 3.081 636 I HA -0.110 4.060 4.170 0.000 0.000 0.274 636 I C 2.278 178.421 176.117 0.045 0.000 1.178 636 I CA 0.297 61.591 61.300 -0.010 0.000 1.460 636 I CB 0.002 37.978 38.000 -0.040 0.000 1.137 636 I HN 0.023 nan 8.210 nan 0.000 0.443 637 S N 1.906 117.665 115.700 0.098 0.000 2.335 637 S HA -0.124 4.346 4.470 0.000 0.000 0.217 637 S C 2.365 177.123 174.600 0.263 0.000 1.032 637 S CA 0.904 59.254 58.200 0.250 0.000 0.985 637 S CB -0.698 62.728 63.200 0.377 0.000 0.896 637 S HN 0.316 nan 8.310 nan 0.000 0.445 638 A N 2.868 125.786 122.820 0.163 0.000 1.896 638 A HA -0.073 4.247 4.320 0.000 0.000 0.220 638 A C 2.634 180.306 177.584 0.146 0.000 1.206 638 A CA 2.975 55.123 52.037 0.185 0.000 0.647 638 A CB -1.849 17.219 19.000 0.112 0.000 0.828 638 A HN 1.202 nan 8.150 nan 0.000 0.455 639 A N -0.880 121.996 122.820 0.093 0.000 1.903 639 A HA -0.115 4.205 4.320 0.000 0.000 0.219 639 A C 2.275 179.909 177.584 0.083 0.000 1.191 639 A CA 2.307 54.382 52.037 0.064 0.000 0.638 639 A CB -1.198 17.821 19.000 0.031 0.000 0.823 639 A HN 0.603 nan 8.150 nan 0.000 0.451 640 V N 0.228 120.212 119.914 0.117 0.000 2.255 640 V HA -0.294 3.826 4.120 0.000 0.000 0.247 640 V C 2.565 178.779 176.094 0.199 0.000 1.051 640 V CA 2.051 64.430 62.300 0.132 0.000 1.018 640 V CB -0.928 30.964 31.823 0.115 0.000 0.641 640 V HN 0.570 nan 8.190 nan 0.000 0.445 641 L N -0.138 121.250 121.223 0.274 0.000 1.932 641 L HA -0.203 4.137 4.340 0.000 0.000 0.217 641 L C 2.564 179.507 176.870 0.122 0.000 1.077 641 L CA 2.047 57.032 54.840 0.243 0.000 0.765 641 L CB -0.882 41.310 42.059 0.222 0.000 0.888 641 L HN 0.252 nan 8.230 nan 0.000 0.433 642 K N -0.076 120.366 120.400 0.070 0.000 2.444 642 K HA -0.156 4.164 4.320 0.000 0.000 0.200 642 K C 1.622 178.224 176.600 0.003 0.000 1.045 642 K CA 1.516 57.806 56.287 0.005 0.000 0.934 642 K CB -0.413 32.086 32.500 -0.002 0.000 0.756 642 K HN 0.311 nan 8.250 nan 0.000 0.477 643 T N 0.615 115.186 114.554 0.029 0.000 2.925 643 T HA -0.060 4.290 4.350 0.000 0.000 0.232 643 T C 1.431 176.119 174.700 -0.019 0.000 1.055 643 T CA 1.317 63.421 62.100 0.006 0.000 1.419 643 T CB -0.254 68.625 68.868 0.018 0.000 1.094 643 T HN 0.354 nan 8.240 nan 0.000 0.423 644 K N 1.789 122.179 120.400 -0.017 0.000 2.089 644 K HA -0.132 4.188 4.320 0.000 0.000 0.210 644 K C 1.968 178.474 176.600 -0.156 0.000 1.048 644 K CA 1.783 57.994 56.287 -0.127 0.000 0.926 644 K CB -1.102 31.288 32.500 -0.183 0.000 0.714 644 K HN 0.420 nan 8.250 nan 0.000 0.448 645 I N 1.835 122.396 120.570 -0.016 0.000 3.387 645 I HA -0.133 4.037 4.170 0.000 0.000 0.298 645 I C 1.858 177.947 176.117 -0.047 0.000 1.311 645 I CA 0.937 62.242 61.300 0.009 0.000 1.318 645 I CB -0.484 37.554 38.000 0.063 0.000 1.023 645 I HN 0.365 nan 8.210 nan 0.000 0.540 646 D N 0.985 121.344 120.400 -0.069 0.000 2.504 646 D HA -0.052 4.588 4.640 0.000 0.000 0.276 646 D C 1.848 178.102 176.300 -0.075 0.000 1.073 646 D CA 0.070 54.031 54.000 -0.065 0.000 0.905 646 D CB 0.307 41.075 40.800 -0.054 0.000 1.350 646 D HN 0.193 nan 8.370 nan 0.000 0.496 647 R N 0.645 121.086 120.500 -0.098 0.000 2.404 647 R HA 0.131 4.471 4.340 0.000 0.000 0.236 647 R C 1.149 177.372 176.300 -0.128 0.000 1.044 647 R CA 0.285 56.324 56.100 -0.102 0.000 1.133 647 R CB -0.086 30.153 30.300 -0.103 0.000 1.142 647 R HN -0.077 nan 8.270 nan 0.000 0.512 648 S N -1.985 113.639 115.700 -0.128 0.000 2.613 648 S HA 0.082 4.552 4.470 0.000 0.000 0.235 648 S C 0.664 175.223 174.600 -0.070 0.000 1.073 648 S CA 0.861 58.988 58.200 -0.122 0.000 0.899 648 S CB 0.612 63.721 63.200 -0.153 0.000 0.818 648 S HN 0.520 nan 8.310 nan 0.000 0.484 649 T N 0.871 115.390 114.554 -0.057 0.000 10.376 649 T HA -0.260 4.090 4.350 0.000 0.000 0.366 649 T C 0.329 175.010 174.700 -0.031 0.000 1.790 649 T CA 1.584 63.659 62.100 -0.042 0.000 2.837 649 T CB -1.384 67.458 68.868 -0.043 0.000 2.485 649 T HN 0.694 nan 8.240 nan 0.000 0.947 650 Q N 0.889 120.675 119.800 -0.023 0.000 2.560 650 Q HA 0.220 4.560 4.340 0.000 0.000 0.303 650 Q C 1.440 177.440 176.000 -0.001 0.000 1.230 650 Q CA 1.271 57.068 55.803 -0.010 0.000 1.023 650 Q CB 0.222 28.969 28.738 0.015 0.000 1.317 650 Q HN 0.783 nan 8.270 nan 0.000 0.482 651 I N -2.851 117.722 120.570 0.004 0.000 4.518 651 I HA 0.312 4.482 4.170 0.000 0.000 0.247 651 I C -0.033 176.111 176.117 0.044 0.000 0.994 651 I CA -0.563 60.749 61.300 0.021 0.000 2.009 651 I CB -0.389 37.618 38.000 0.013 0.000 1.547 651 I HN 0.473 nan 8.210 nan 0.000 0.463 652 S N 3.407 119.140 115.700 0.054 0.000 3.658 652 S HA -0.116 4.354 4.470 0.000 0.000 0.437 652 S C -1.764 172.874 174.600 0.063 0.000 1.120 652 S CA 0.093 58.336 58.200 0.071 0.000 0.854 652 S CB -0.493 62.753 63.200 0.076 0.000 0.724 652 S HN 0.417 nan 8.310 nan 0.000 0.438 653 P HA -0.169 nan 4.420 nan 0.000 0.205 653 P C 1.406 178.734 177.300 0.047 0.000 1.181 653 P CA 1.238 64.369 63.100 0.052 0.000 0.933 653 P CB -0.130 31.596 31.700 0.043 0.000 0.775 654 N N -1.189 117.536 118.700 0.041 0.000 2.655 654 N HA -0.159 4.581 4.740 0.000 0.000 0.204 654 N C 0.995 176.525 175.510 0.033 0.000 1.089 654 N CA 1.588 54.658 53.050 0.033 0.000 0.946 654 N CB -1.492 37.014 38.487 0.032 0.000 0.956 654 N HN 0.288 nan 8.380 nan 0.000 0.454 655 T N 1.013 115.593 114.554 0.043 0.000 3.252 655 T HA 0.235 4.585 4.350 0.000 0.000 0.233 655 T C 2.081 176.807 174.700 0.044 0.000 0.975 655 T CA -0.031 62.096 62.100 0.045 0.000 1.318 655 T CB -0.211 68.695 68.868 0.062 0.000 1.014 655 T HN -0.011 nan 8.240 nan 0.000 0.418 656 L N 1.490 122.750 121.223 0.061 0.000 2.058 656 L HA -0.155 4.185 4.340 0.000 0.000 0.226 656 L C -1.337 175.571 176.870 0.063 0.000 1.089 656 L CA 1.489 56.372 54.840 0.070 0.000 0.799 656 L CB -1.923 40.198 42.059 0.103 0.000 0.900 656 L HN 0.267 nan 8.230 nan 0.000 0.442 657 P HA -0.004 nan 4.420 nan 0.000 0.300 657 P C 0.379 177.693 177.300 0.023 0.000 1.294 657 P CA -0.057 63.077 63.100 0.055 0.000 0.757 657 P CB 0.188 31.914 31.700 0.043 0.000 1.377 658 D N -1.232 119.177 120.400 0.014 0.000 4.522 658 D HA -0.324 4.316 4.640 0.000 0.000 0.302 658 D C 1.615 177.874 176.300 -0.068 0.000 0.484 658 D CA 2.102 56.084 54.000 -0.030 0.000 1.355 658 D CB -1.580 39.198 40.800 -0.036 0.000 0.790 658 D HN 0.406 nan 8.370 nan 0.000 0.336 659 I N 1.197 121.715 120.570 -0.086 0.000 2.161 659 I HA -0.367 3.803 4.170 0.000 0.000 0.246 659 I C 2.526 178.544 176.117 -0.166 0.000 1.048 659 I CA 2.140 63.344 61.300 -0.161 0.000 1.314 659 I CB -0.115 37.783 38.000 -0.170 0.000 1.014 659 I HN 0.173 nan 8.210 nan 0.000 0.418 660 V N 0.236 120.104 119.914 -0.077 0.000 2.223 660 V HA -0.328 3.792 4.120 0.000 0.000 0.244 660 V C 2.371 178.425 176.094 -0.066 0.000 1.045 660 V CA 2.598 64.867 62.300 -0.050 0.000 1.000 660 V CB -1.129 30.711 31.823 0.028 0.000 0.635 660 V HN 0.527 nan 8.190 nan 0.000 0.445 661 T N -0.101 114.460 114.554 0.012 0.000 2.505 661 T HA -0.309 4.041 4.350 0.000 0.000 0.259 661 T C 1.767 176.291 174.700 -0.293 0.000 1.158 661 T CA 2.279 64.275 62.100 -0.173 0.000 1.190 661 T CB -0.484 68.268 68.868 -0.193 0.000 0.864 661 T HN 0.634 nan 8.240 nan 0.000 0.413 662 E N 0.823 120.884 120.200 -0.233 0.000 2.236 662 E HA -0.261 4.089 4.350 0.000 0.000 0.205 662 E C 2.364 178.778 176.600 -0.310 0.000 1.028 662 E CA 1.029 57.291 56.400 -0.230 0.000 0.827 662 E CB -0.317 29.275 29.700 -0.180 0.000 0.735 662 E HN 0.539 nan 8.360 nan 0.000 0.470 663 A N 1.049 123.610 122.820 -0.432 0.000 1.883 663 A HA -0.248 4.072 4.320 0.000 0.000 0.217 663 A C 2.360 179.465 177.584 -0.800 0.000 1.186 663 A CA 1.928 53.416 52.037 -0.915 0.000 0.624 663 A CB -0.535 17.941 19.000 -0.874 0.000 0.822 663 A HN 0.185 nan 8.150 nan 0.000 0.444 664 S N 0.322 115.815 115.700 -0.345 0.000 2.354 664 S HA -0.235 4.235 4.470 0.000 0.000 0.219 664 S C 1.934 176.503 174.600 -0.052 0.000 1.035 664 S CA 1.664 59.833 58.200 -0.053 0.000 1.037 664 S CB -0.666 62.481 63.200 -0.088 0.000 0.956 664 S HN 0.865 nan 8.310 nan 0.000 0.428 665 E N 1.759 121.878 120.200 -0.135 0.000 2.147 665 E HA -0.211 4.139 4.350 0.000 0.000 0.199 665 E C 0.343 176.935 176.600 -0.015 0.000 1.005 665 E CA 1.173 57.523 56.400 -0.083 0.000 0.810 665 E CB -0.334 29.291 29.700 -0.124 0.000 0.736 665 E HN 0.410 nan 8.360 nan 0.000 0.460 666 K N 0.287 120.685 120.400 -0.003 0.000 2.961 666 K HA 0.298 4.618 4.320 0.000 0.000 0.187 666 K C -1.417 175.422 176.600 0.399 0.000 1.110 666 K CA -0.372 55.985 56.287 0.117 0.000 0.968 666 K CB 0.528 33.075 32.500 0.079 0.000 1.287 666 K HN -0.056 nan 8.250 nan 0.000 0.578 667 F N 1.065 121.036 119.950 0.034 0.000 2.585 667 F HA 0.394 4.921 4.527 0.000 0.000 0.319 667 F C 0.273 176.101 175.800 0.046 0.000 1.165 667 F CA -2.029 56.004 58.000 0.054 0.000 0.949 667 F CB 0.989 40.044 39.000 0.091 0.000 1.218 667 F HN 0.174 nan 8.300 nan 0.000 0.453 668 I N 5.286 125.918 120.570 0.103 0.000 6.793 668 I HA -0.252 3.918 4.170 0.000 0.000 0.126 668 I C -1.829 174.314 176.117 0.042 0.000 1.828 668 I CA -0.356 60.981 61.300 0.062 0.000 2.046 668 I CB -0.756 37.304 38.000 0.100 0.000 3.541 668 I HN 0.419 nan 8.210 nan 0.000 0.172 669 P HA -0.256 nan 4.420 nan 0.000 0.221 669 P C 0.633 177.937 177.300 0.007 0.000 1.160 669 P CA 2.420 65.539 63.100 0.033 0.000 0.933 669 P CB 0.055 31.771 31.700 0.028 0.000 0.793 670 N N -0.767 117.930 118.700 -0.006 0.000 2.992 670 N HA 0.423 5.163 4.740 0.000 0.000 0.338 670 N C -0.392 175.066 175.510 -0.087 0.000 1.376 670 N CA -0.496 52.541 53.050 -0.022 0.000 0.778 670 N CB 0.991 39.481 38.487 0.006 0.000 1.232 670 N HN 0.121 nan 8.380 nan 0.000 0.581 671 R N -3.308 117.144 120.500 -0.081 0.000 5.352 671 R HA 0.465 4.805 4.340 0.000 0.000 0.234 671 R C -2.072 174.169 176.300 -0.098 0.000 0.917 671 R CA -0.434 55.556 56.100 -0.184 0.000 1.197 671 R CB -0.975 28.871 30.300 -0.756 0.000 1.331 671 R HN 0.838 nan 8.270 nan 0.000 0.650 672 A N 0.862 123.657 122.820 -0.043 0.000 2.443 672 A HA 0.967 5.287 4.320 0.000 0.000 0.278 672 A C -1.624 175.909 177.584 -0.085 0.000 1.252 672 A CA -0.726 51.384 52.037 0.121 0.000 0.816 672 A CB 1.100 20.210 19.000 0.184 0.000 1.369 672 A HN 0.540 nan 8.150 nan 0.000 0.446 673 Y N -1.242 119.172 120.300 0.191 0.000 2.677 673 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 673 Y C -0.043 175.971 175.900 0.189 0.000 1.154 673 Y CA -0.765 57.455 58.100 0.200 0.000 1.070 673 Y CB 1.840 40.413 38.460 0.189 0.000 1.294 673 Y HN 0.857 nan 8.280 nan 0.000 0.475 674 R N -0.760 119.913 120.500 0.289 0.000 2.710 674 R HA 0.877 5.217 4.340 0.000 0.000 0.270 674 R C -2.358 174.021 176.300 0.133 0.000 1.021 674 R CA -1.022 55.201 56.100 0.205 0.000 0.889 674 R CB 1.710 32.040 30.300 0.050 0.000 1.243 674 R HN 0.310 nan 8.270 nan 0.000 0.464 675 V N 2.420 122.403 119.914 0.114 0.000 2.524 675 V HA 0.423 4.543 4.120 0.000 0.000 0.297 675 V C -0.492 175.573 176.094 -0.049 0.000 1.035 675 V CA -0.675 61.617 62.300 -0.014 0.000 0.867 675 V CB 1.753 33.509 31.823 -0.111 0.000 1.004 675 V HN 0.775 nan 8.190 nan 0.000 0.426 676 I N 4.342 124.869 120.570 -0.072 0.000 2.499 676 I HA 0.654 4.824 4.170 0.000 0.000 0.296 676 I C -0.357 175.702 176.117 -0.097 0.000 0.992 676 I CA -0.000 61.263 61.300 -0.061 0.000 1.297 676 I CB 1.475 39.438 38.000 -0.061 0.000 1.410 676 I HN 0.848 nan 8.210 nan 0.000 0.507 677 N N 5.977 124.628 118.700 -0.082 0.000 3.507 677 N HA 0.172 4.912 4.740 0.000 0.000 0.212 677 N C -1.445 174.042 175.510 -0.038 0.000 1.340 677 N CA -0.432 52.561 53.050 -0.095 0.000 0.844 677 N CB 0.255 38.619 38.487 -0.204 0.000 1.647 677 N HN 0.690 nan 8.380 nan 0.000 0.694 678 N N 3.012 121.723 118.700 0.017 0.000 2.861 678 N HA -0.128 4.612 4.740 0.000 0.000 0.247 678 N C -1.336 174.230 175.510 0.093 0.000 1.117 678 N CA 1.144 54.223 53.050 0.048 0.000 0.703 678 N CB -1.204 37.304 38.487 0.035 0.000 1.052 678 N HN 0.858 nan 8.380 nan 0.000 0.555 679 D N -0.899 119.568 120.400 0.113 0.000 2.718 679 D HA -0.187 4.453 4.640 0.000 0.000 0.242 679 D C -0.684 175.734 176.300 0.197 0.000 1.123 679 D CA 0.929 55.021 54.000 0.154 0.000 0.690 679 D CB -1.342 39.545 40.800 0.146 0.000 1.059 679 D HN 0.658 nan 8.370 nan 0.000 0.429 680 E N -0.079 120.250 120.200 0.215 0.000 2.502 680 E HA 0.319 4.669 4.350 0.000 0.000 0.261 680 E C -0.195 176.686 176.600 0.469 0.000 0.974 680 E CA -0.700 55.937 56.400 0.396 0.000 0.795 680 E CB 1.951 31.987 29.700 0.560 0.000 1.385 680 E HN -0.037 nan 8.360 nan 0.000 0.400 681 V N 3.484 123.591 119.914 0.322 0.000 2.403 681 V HA 0.103 4.223 4.120 0.000 0.000 0.265 681 V C -0.225 176.173 176.094 0.507 0.000 1.034 681 V CA 0.172 62.537 62.300 0.109 0.000 1.036 681 V CB -1.005 30.358 31.823 -0.766 0.000 1.032 681 V HN 0.424 nan 8.190 nan 0.000 0.478 682 F N 3.323 123.433 119.950 0.268 0.000 2.391 682 F HA 0.452 4.979 4.527 0.000 0.000 0.359 682 F C 0.552 176.636 175.800 0.473 0.000 1.122 682 F CA -1.246 57.150 58.000 0.660 0.000 1.120 682 F CB 1.259 40.660 39.000 0.669 0.000 1.142 682 F HN 0.499 nan 8.300 nan 0.000 0.483 683 E N 2.320 122.789 120.200 0.449 0.000 2.149 683 E HA 0.586 4.936 4.350 0.000 0.000 0.255 683 E C -0.750 175.995 176.600 0.241 0.000 0.888 683 E CA -0.581 56.014 56.400 0.325 0.000 0.742 683 E CB 0.847 30.735 29.700 0.314 0.000 1.164 683 E HN 0.660 nan 8.360 nan 0.000 0.422 684 A N 4.108 127.155 122.820 0.378 0.000 2.906 684 A HA 0.304 4.624 4.320 0.000 0.000 0.289 684 A C 0.774 178.500 177.584 0.237 0.000 1.675 684 A CA 0.076 52.269 52.037 0.261 0.000 1.372 684 A CB -0.306 18.953 19.000 0.431 0.000 1.091 684 A HN 0.651 nan 8.150 nan 0.000 0.579 685 G N 2.978 111.897 108.800 0.198 0.000 2.734 685 G HA2 0.332 4.292 3.960 0.000 0.000 0.287 685 G HA3 0.332 4.292 3.960 0.000 0.000 0.287 685 G C 0.538 175.522 174.900 0.141 0.000 0.728 685 G CA 0.064 45.289 45.100 0.209 0.000 1.999 685 G HN 0.611 nan 8.290 nan 0.000 0.535 686 T N 2.443 117.084 114.554 0.145 0.000 2.816 686 T HA -0.068 4.282 4.350 0.000 0.000 0.342 686 T C 1.228 175.969 174.700 0.068 0.000 1.066 686 T CA 1.064 63.225 62.100 0.101 0.000 1.130 686 T CB 0.443 69.368 68.868 0.096 0.000 1.074 686 T HN 0.799 nan 8.240 nan 0.000 0.525 687 D N 0.019 120.446 120.400 0.046 0.000 4.473 687 D HA -0.196 4.444 4.640 0.000 0.000 0.201 687 D C 0.601 176.922 176.300 0.035 0.000 0.853 687 D CA 1.982 56.002 54.000 0.033 0.000 1.930 687 D CB -1.352 39.466 40.800 0.030 0.000 1.102 687 D HN 0.859 nan 8.370 nan 0.000 0.417 688 G N 0.045 108.869 108.800 0.039 0.000 2.563 688 G HA2 0.641 4.601 3.960 0.000 0.000 0.302 688 G HA3 0.641 4.601 3.960 0.000 0.000 0.302 688 G C -0.673 174.232 174.900 0.009 0.000 1.301 688 G CA 0.302 45.417 45.100 0.024 0.000 0.965 688 G HN 0.518 nan 8.290 nan 0.000 0.480 689 R N -1.773 118.677 120.500 -0.084 0.000 4.220 689 R HA 0.016 4.356 4.340 0.000 0.000 0.314 689 R C -1.207 174.898 176.300 -0.325 0.000 0.248 689 R CA 0.521 56.394 56.100 -0.378 0.000 1.043 689 R CB -0.924 29.277 30.300 -0.165 0.000 1.220 689 R HN 1.841 nan 8.270 nan 0.000 0.440 690 F N -1.988 117.373 119.950 -0.982 0.000 2.643 690 F HA 0.571 5.098 4.527 0.000 0.000 0.310 690 F C -1.837 173.242 175.800 -1.202 0.000 1.017 690 F CA -1.373 56.090 58.000 -0.896 0.000 1.019 690 F CB 0.297 38.821 39.000 -0.794 0.000 1.269 690 F HN 0.276 nan 8.300 nan 0.000 0.513 691 F N 1.685 121.453 119.950 -0.302 0.000 2.640 691 F HA 0.979 5.506 4.527 0.000 0.000 0.324 691 F C -0.145 175.651 175.800 -0.006 0.000 1.077 691 F CA -1.638 56.290 58.000 -0.120 0.000 0.965 691 F CB 1.887 40.922 39.000 0.059 0.000 1.351 691 F HN 0.884 nan 8.300 nan 0.000 0.487 692 A N 0.728 123.713 122.820 0.275 0.000 2.335 692 A HA 0.774 5.094 4.320 0.000 0.000 0.304 692 A C -1.876 175.796 177.584 0.147 0.000 1.118 692 A CA -0.502 51.685 52.037 0.250 0.000 0.757 692 A CB 0.307 19.397 19.000 0.151 0.000 1.188 692 A HN 0.591 nan 8.150 nan 0.000 0.460 693 Y N 0.680 120.995 120.300 0.025 0.000 2.565 693 Y HA 0.713 5.263 4.550 0.000 0.000 0.325 693 Y C 0.982 176.950 175.900 0.114 0.000 1.221 693 Y CA -0.966 57.144 58.100 0.017 0.000 1.316 693 Y CB 1.140 39.576 38.460 -0.040 0.000 1.404 693 Y HN 0.600 nan 8.280 nan 0.000 0.527 694 R N 0.288 120.984 120.500 0.326 0.000 2.772 694 R HA 0.307 4.647 4.340 0.000 0.000 0.358 694 R C 0.625 177.094 176.300 0.281 0.000 1.143 694 R CA -0.198 56.050 56.100 0.248 0.000 1.153 694 R CB -0.126 30.277 30.300 0.171 0.000 1.329 694 R HN 0.674 nan 8.270 nan 0.000 0.615 695 V N -0.220 119.901 119.914 0.345 0.000 0.651 695 V HA -0.539 3.581 4.120 0.000 0.000 0.093 695 V C 1.545 177.886 176.094 0.411 0.000 1.529 695 V CA 2.718 65.221 62.300 0.339 0.000 3.278 695 V CB -0.215 31.750 31.823 0.237 0.000 0.573 695 V HN 0.586 nan 8.190 nan 0.000 0.568 696 E N 0.497 120.831 120.200 0.223 0.000 2.831 696 E HA -0.084 4.266 4.350 0.000 0.000 0.380 696 E C 1.231 177.787 176.600 -0.074 0.000 0.805 696 E CA 1.189 57.626 56.400 0.062 0.000 2.277 696 E CB -1.208 28.516 29.700 0.040 0.000 1.035 696 E HN 1.008 nan 8.360 nan 0.000 0.559 697 T N 1.402 115.926 114.554 -0.051 0.000 2.741 697 T HA -0.053 4.297 4.350 0.000 0.000 0.237 697 T C 0.084 174.847 174.700 0.104 0.000 1.065 697 T CA -0.354 61.710 62.100 -0.060 0.000 1.560 697 T CB -1.409 67.463 68.868 0.006 0.000 1.071 697 T HN 0.023 nan 8.240 nan 0.000 0.542 698 F N 3.294 123.314 119.950 0.117 0.000 2.355 698 F HA 0.122 4.649 4.527 0.000 0.000 0.365 698 F C 1.075 176.906 175.800 0.051 0.000 1.075 698 F CA -0.240 57.824 58.000 0.107 0.000 0.959 698 F CB -0.973 38.142 39.000 0.192 0.000 0.913 698 F HN 0.660 nan 8.300 nan 0.000 0.539 699 D N 2.913 123.404 120.400 0.151 0.000 2.477 699 D HA 0.324 4.964 4.640 0.000 0.000 0.234 699 D C -1.005 175.267 176.300 -0.046 0.000 1.048 699 D CA -0.589 53.461 54.000 0.084 0.000 0.959 699 D CB 2.087 42.947 40.800 0.099 0.000 1.408 699 D HN 0.543 nan 8.370 nan 0.000 0.496 700 E N 1.962 122.188 120.200 0.043 0.000 2.185 700 E HA 0.552 4.902 4.350 0.000 0.000 0.261 700 E C -0.459 176.187 176.600 0.076 0.000 0.879 700 E CA -0.785 55.647 56.400 0.054 0.000 0.756 700 E CB 2.147 31.946 29.700 0.165 0.000 1.152 700 E HN 0.322 nan 8.360 nan 0.000 0.416 701 I N 2.482 123.100 120.570 0.081 0.000 2.957 701 I HA 0.351 4.521 4.170 0.000 0.000 0.310 701 I C -2.283 173.890 176.117 0.092 0.000 1.063 701 I CA -2.956 58.391 61.300 0.078 0.000 1.033 701 I CB 2.441 40.484 38.000 0.071 0.000 1.230 701 I HN 0.387 nan 8.210 nan 0.000 0.447 702 P HA -0.133 nan 4.420 nan 0.000 0.257 702 P C -0.875 176.494 177.300 0.115 0.000 1.144 702 P CA 0.620 63.782 63.100 0.104 0.000 0.761 702 P CB -0.063 31.677 31.700 0.067 0.000 0.734 703 F N 3.654 123.622 119.950 0.031 0.000 2.375 703 F HA 0.318 4.845 4.527 0.000 0.000 0.313 703 F C 0.552 176.323 175.800 -0.048 0.000 1.176 703 F CA 0.222 58.194 58.000 -0.046 0.000 1.142 703 F CB 0.845 39.913 39.000 0.114 0.000 1.275 703 F HN 0.252 nan 8.300 nan 0.000 0.544 704 D N 1.567 121.533 120.400 -0.724 0.000 2.879 704 D HA 0.220 4.860 4.640 0.000 0.000 0.236 704 D C 0.652 176.764 176.300 -0.313 0.000 1.171 704 D CA -0.187 53.610 54.000 -0.339 0.000 0.868 704 D CB 2.279 42.977 40.800 -0.171 0.000 1.598 704 D HN 0.402 nan 8.370 nan 0.000 0.497 705 V N -0.168 119.661 119.914 -0.143 0.000 2.667 705 V HA -0.157 3.963 4.120 0.000 0.000 0.252 705 V C 1.735 177.866 176.094 0.061 0.000 1.065 705 V CA 1.144 63.399 62.300 -0.075 0.000 1.083 705 V CB -0.191 31.582 31.823 -0.083 0.000 0.692 705 V HN 0.412 nan 8.190 nan 0.000 0.468 706 Q N 0.478 120.294 119.800 0.027 0.000 1.896 706 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 706 Q C 2.382 178.430 176.000 0.080 0.000 0.978 706 Q CA 1.321 57.156 55.803 0.053 0.000 0.850 706 Q CB -0.393 28.359 28.738 0.023 0.000 0.908 706 Q HN 0.453 nan 8.270 nan 0.000 0.431 707 K N 0.516 120.957 120.400 0.068 0.000 2.207 707 K HA -0.210 4.110 4.320 0.000 0.000 0.208 707 K C 1.898 178.535 176.600 0.062 0.000 1.046 707 K CA 1.146 57.479 56.287 0.077 0.000 0.929 707 K CB -0.695 31.938 32.500 0.222 0.000 0.720 707 K HN 0.191 nan 8.250 nan 0.000 0.463 708 F N 0.916 120.863 119.950 -0.004 0.000 2.039 708 F HA -0.197 4.330 4.527 0.000 0.000 0.294 708 F C 2.243 178.055 175.800 0.020 0.000 1.130 708 F CA 1.556 59.584 58.000 0.048 0.000 1.189 708 F CB -0.746 38.293 39.000 0.064 0.000 0.983 708 F HN 0.092 nan 8.300 nan 0.000 0.471 709 A N 1.331 124.318 122.820 0.277 0.000 2.250 709 A HA -0.464 3.856 4.320 0.000 0.000 0.259 709 A C 2.105 179.666 177.584 -0.039 0.000 2.387 709 A CA 3.170 55.294 52.037 0.145 0.000 0.996 709 A CB -1.933 17.129 19.000 0.103 0.000 0.701 709 A HN 0.692 nan 8.150 nan 0.000 0.499 710 D N 0.138 120.504 120.400 -0.058 0.000 2.137 710 D HA -0.208 4.432 4.640 0.000 0.000 0.193 710 D C 1.881 178.068 176.300 -0.187 0.000 0.993 710 D CA 1.906 55.843 54.000 -0.105 0.000 0.846 710 D CB -1.127 39.622 40.800 -0.085 0.000 0.990 710 D HN 0.534 nan 8.370 nan 0.000 0.448 711 L N 0.209 121.296 121.223 -0.225 0.000 2.483 711 L HA -0.210 4.130 4.340 0.000 0.000 0.224 711 L C 2.497 179.174 176.870 -0.323 0.000 1.135 711 L CA 0.595 55.266 54.840 -0.283 0.000 0.790 711 L CB -0.274 41.562 42.059 -0.370 0.000 0.911 711 L HN 0.080 nan 8.230 nan 0.000 0.445 712 V N -1.874 117.817 119.914 -0.372 0.000 2.490 712 V HA -0.143 3.977 4.120 0.000 0.000 0.238 712 V C 2.319 178.250 176.094 -0.271 0.000 1.056 712 V CA 1.603 63.680 62.300 -0.373 0.000 1.075 712 V CB -0.266 31.241 31.823 -0.527 0.000 0.746 712 V HN 0.340 nan 8.190 nan 0.000 0.479 713 T N 1.810 116.232 114.554 -0.220 0.000 2.567 713 T HA -0.287 4.063 4.350 0.000 0.000 0.261 713 T C 1.232 175.678 174.700 -0.423 0.000 1.123 713 T CA 2.292 64.240 62.100 -0.254 0.000 1.166 713 T CB -0.513 68.267 68.868 -0.147 0.000 0.860 713 T HN 0.792 nan 8.240 nan 0.000 0.436 714 D N 0.109 120.327 120.400 -0.303 0.000 2.431 714 D HA 0.211 4.851 4.640 0.000 0.000 0.213 714 D C 0.324 176.485 176.300 -0.231 0.000 1.130 714 D CA -0.094 53.734 54.000 -0.287 0.000 0.834 714 D CB 0.289 40.967 40.800 -0.203 0.000 0.985 714 D HN 0.245 nan 8.370 nan 0.000 0.504 715 S N 1.487 117.054 115.700 -0.221 0.000 2.747 715 S HA 0.534 5.004 4.470 0.000 0.000 0.300 715 S C -2.435 172.073 174.600 -0.153 0.000 1.121 715 S CA -1.024 57.075 58.200 -0.169 0.000 0.995 715 S CB 1.824 64.930 63.200 -0.158 0.000 1.113 715 S HN 0.091 nan 8.310 nan 0.000 0.547 716 P HA 0.287 nan 4.420 nan 0.000 0.271 716 P C -0.922 176.343 177.300 -0.059 0.000 1.216 716 P CA -0.157 62.897 63.100 -0.076 0.000 0.776 716 P CB 0.518 32.185 31.700 -0.055 0.000 0.881 717 V N 3.093 122.999 119.914 -0.013 0.000 3.284 717 V HA 0.551 4.671 4.120 0.000 0.000 0.309 717 V C 0.557 176.705 176.094 0.090 0.000 1.190 717 V CA -0.941 61.390 62.300 0.051 0.000 1.038 717 V CB 1.543 33.431 31.823 0.109 0.000 1.198 717 V HN 0.424 nan 8.190 nan 0.000 0.465 718 I N 0.486 121.151 120.570 0.159 0.000 2.607 718 I HA 0.248 4.418 4.170 0.000 0.000 0.290 718 I C -0.126 176.063 176.117 0.120 0.000 1.129 718 I CA -0.399 60.955 61.300 0.090 0.000 1.042 718 I CB 2.522 40.509 38.000 -0.021 0.000 1.242 718 I HN 0.663 nan 8.210 nan 0.000 0.421 719 S N 4.141 119.863 115.700 0.037 0.000 4.069 719 S HA 0.349 4.819 4.470 0.000 0.000 0.192 719 S C 0.769 175.187 174.600 -0.302 0.000 1.441 719 S CA -0.598 57.550 58.200 -0.088 0.000 0.994 719 S CB -0.148 63.038 63.200 -0.022 0.000 1.456 719 S HN 0.741 nan 8.310 nan 0.000 0.458 720 A N 3.328 126.038 122.820 -0.184 0.000 2.378 720 A HA -0.058 4.262 4.320 0.000 0.000 0.304 720 A C 1.419 178.838 177.584 -0.275 0.000 0.981 720 A CA -0.045 51.882 52.037 -0.184 0.000 1.200 720 A CB -0.775 18.170 19.000 -0.091 0.000 0.776 720 A HN 0.701 nan 8.150 nan 0.000 0.414 721 I N 2.533 122.891 120.570 -0.354 0.000 2.090 721 I HA -0.145 4.025 4.170 0.000 0.000 0.236 721 I C 1.469 177.447 176.117 -0.231 0.000 1.064 721 I CA 1.610 62.675 61.300 -0.391 0.000 1.324 721 I CB -0.793 37.016 38.000 -0.319 0.000 1.044 721 I HN 0.817 nan 8.210 nan 0.000 0.399 722 I N 0.006 120.457 120.570 -0.198 0.000 2.437 722 I HA 0.319 4.489 4.170 0.000 0.000 0.298 722 I C -0.035 176.003 176.117 -0.131 0.000 0.984 722 I CA -0.719 60.492 61.300 -0.148 0.000 1.214 722 I CB 1.570 39.468 38.000 -0.170 0.000 1.365 722 I HN 0.176 nan 8.210 nan 0.000 0.469 723 D N 5.351 125.702 120.400 -0.082 0.000 2.589 723 D HA 0.188 4.828 4.640 0.000 0.000 0.268 723 D C 0.716 177.004 176.300 -0.019 0.000 1.182 723 D CA -0.576 53.387 54.000 -0.062 0.000 1.087 723 D CB 0.968 41.759 40.800 -0.015 0.000 1.186 723 D HN 0.610 nan 8.370 nan 0.000 0.620 724 F N 1.014 120.818 119.950 -0.244 0.000 1.982 724 F HA -0.256 4.271 4.527 0.000 0.000 0.296 724 F C 2.403 178.048 175.800 -0.260 0.000 1.199 724 F CA 1.024 58.855 58.000 -0.282 0.000 1.174 724 F CB 0.008 38.613 39.000 -0.657 0.000 0.963 724 F HN 0.085 nan 8.300 nan 0.000 0.495 725 K N 0.282 120.549 120.400 -0.221 0.000 2.017 725 K HA -0.341 3.979 4.320 0.000 0.000 0.229 725 K C 1.727 178.254 176.600 -0.122 0.000 1.004 725 K CA 2.944 59.081 56.287 -0.251 0.000 0.991 725 K CB -1.894 30.512 32.500 -0.158 0.000 0.773 725 K HN 0.573 nan 8.250 nan 0.000 0.453 726 T N 0.337 114.854 114.554 -0.063 0.000 2.699 726 T HA -0.182 4.168 4.350 0.000 0.000 0.268 726 T C 2.029 176.723 174.700 -0.011 0.000 1.036 726 T CA 1.525 63.605 62.100 -0.034 0.000 1.147 726 T CB -0.468 68.373 68.868 -0.046 0.000 0.862 726 T HN 0.093 nan 8.240 nan 0.000 0.446 727 L N 1.524 122.744 121.223 -0.005 0.000 1.961 727 L HA 0.082 4.422 4.340 0.000 0.000 0.210 727 L C 2.743 179.686 176.870 0.122 0.000 1.072 727 L CA 2.054 56.895 54.840 0.001 0.000 0.749 727 L CB -0.966 41.029 42.059 -0.107 0.000 0.889 727 L HN 0.283 nan 8.230 nan 0.000 0.432 728 K N -0.876 119.640 120.400 0.193 0.000 2.074 728 K HA -0.252 4.068 4.320 0.000 0.000 0.209 728 K C 1.950 178.641 176.600 0.152 0.000 1.048 728 K CA 1.938 58.366 56.287 0.235 0.000 0.926 728 K CB -0.138 32.354 32.500 -0.014 0.000 0.713 728 K HN 0.331 nan 8.250 nan 0.000 0.444 729 N N 0.435 119.174 118.700 0.066 0.000 2.244 729 N HA -0.142 4.598 4.740 0.000 0.000 0.183 729 N C 1.472 177.112 175.510 0.216 0.000 1.016 729 N CA 0.814 53.916 53.050 0.088 0.000 0.866 729 N CB -0.068 38.443 38.487 0.040 0.000 0.980 729 N HN 0.168 nan 8.380 nan 0.000 0.430 730 L N 0.649 122.010 121.223 0.231 0.000 2.044 730 L HA 0.023 4.363 4.340 0.000 0.000 0.205 730 L C 1.770 178.900 176.870 0.433 0.000 1.075 730 L CA 1.614 56.636 54.840 0.303 0.000 0.747 730 L CB -0.964 41.104 42.059 0.015 0.000 0.903 730 L HN 0.183 nan 8.230 nan 0.000 0.435 731 N N -0.362 118.553 118.700 0.358 0.000 2.149 731 N HA -0.253 4.487 4.740 0.000 0.000 0.188 731 N C 1.593 177.278 175.510 0.291 0.000 1.019 731 N CA 1.749 55.023 53.050 0.373 0.000 0.857 731 N CB -0.228 38.576 38.487 0.529 0.000 0.997 731 N HN 0.532 nan 8.380 nan 0.000 0.426 732 D N 0.438 120.988 120.400 0.250 0.000 2.110 732 D HA -0.058 4.582 4.640 0.000 0.000 0.202 732 D C 0.355 176.716 176.300 0.102 0.000 0.975 732 D CA 0.669 54.758 54.000 0.148 0.000 0.839 732 D CB -0.328 40.529 40.800 0.095 0.000 0.996 732 D HN 0.172 nan 8.370 nan 0.000 0.464 733 N N -0.644 118.093 118.700 0.061 0.000 2.878 733 N HA 0.073 4.813 4.740 0.000 0.000 0.282 733 N C -0.608 174.550 175.510 -0.586 0.000 1.284 733 N CA 0.154 53.072 53.050 -0.220 0.000 1.053 733 N CB 0.019 38.315 38.487 -0.318 0.000 1.382 733 N HN 0.201 nan 8.380 nan 0.000 0.529 734 Y N -3.325 117.015 120.300 0.066 0.000 2.772 734 Y HA 0.394 4.944 4.550 0.000 0.000 0.113 734 Y C 1.496 177.433 175.900 0.061 0.000 0.956 734 Y CA -0.105 58.038 58.100 0.072 0.000 1.867 734 Y CB 0.050 38.583 38.460 0.122 0.000 1.210 734 Y HN 0.013 nan 8.280 nan 0.000 0.207 735 G N 0.006 108.986 108.800 0.301 0.000 3.358 735 G HA2 0.157 4.117 3.960 0.000 0.000 0.106 735 G HA3 0.157 4.117 3.960 0.000 0.000 0.106 735 G C -0.843 174.156 174.900 0.164 0.000 1.614 735 G CA -0.102 45.100 45.100 0.170 0.000 1.046 735 G HN 0.398 nan 8.290 nan 0.000 0.320 736 I N 1.462 122.147 120.570 0.190 0.000 7.021 736 I HA -0.185 3.985 4.170 0.000 0.000 0.126 736 I C 0.814 177.008 176.117 0.129 0.000 1.833 736 I CA 0.046 61.465 61.300 0.197 0.000 2.038 736 I CB -1.772 36.353 38.000 0.208 0.000 3.582 736 I HN 0.838 nan 8.210 nan 0.000 0.169 737 S N 4.901 120.676 115.700 0.125 0.000 2.559 737 S HA 0.167 4.637 4.470 0.000 0.000 0.282 737 S C 1.438 176.091 174.600 0.087 0.000 1.336 737 S CA -0.000 58.251 58.200 0.086 0.000 1.037 737 S CB 1.192 64.442 63.200 0.083 0.000 0.853 737 S HN 0.620 nan 8.310 nan 0.000 0.523 738 R N 0.830 121.364 120.500 0.056 0.000 2.091 738 R HA -0.191 4.149 4.340 0.000 0.000 0.238 738 R C 2.478 178.847 176.300 0.115 0.000 1.136 738 R CA 1.773 57.913 56.100 0.066 0.000 0.959 738 R CB -0.616 29.703 30.300 0.031 0.000 0.856 738 R HN 0.835 nan 8.270 nan 0.000 0.437 739 Q N 1.502 121.356 119.800 0.091 0.000 1.956 739 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 739 Q C 1.892 177.994 176.000 0.169 0.000 0.998 739 Q CA 2.074 57.941 55.803 0.107 0.000 0.855 739 Q CB -0.412 28.372 28.738 0.076 0.000 0.928 739 Q HN 0.364 nan 8.270 nan 0.000 0.418 740 Q N -0.019 119.876 119.800 0.158 0.000 1.906 740 Q HA -0.282 4.058 4.340 0.000 0.000 0.221 740 Q C 2.054 178.144 176.000 0.149 0.000 1.021 740 Q CA 1.912 57.819 55.803 0.172 0.000 0.880 740 Q CB -0.773 28.110 28.738 0.241 0.000 0.966 740 Q HN 0.552 nan 8.270 nan 0.000 0.418 741 A N 1.130 124.048 122.820 0.164 0.000 1.899 741 A HA -0.322 3.998 4.320 0.000 0.000 0.230 741 A C 1.899 179.572 177.584 0.148 0.000 1.593 741 A CA 2.341 54.493 52.037 0.192 0.000 0.728 741 A CB -1.506 17.668 19.000 0.290 0.000 0.848 741 A HN 0.555 nan 8.150 nan 0.000 0.490 742 F N 1.001 120.991 119.950 0.067 0.000 2.271 742 F HA -0.259 4.268 4.527 0.000 0.000 0.302 742 F C 1.790 177.593 175.800 0.005 0.000 1.063 742 F CA 2.266 60.289 58.000 0.038 0.000 1.362 742 F CB -0.264 38.755 39.000 0.032 0.000 1.060 742 F HN 0.350 nan 8.300 nan 0.000 0.521 743 N N -0.102 118.601 118.700 0.005 0.000 2.349 743 N HA 0.056 4.796 4.740 0.000 0.000 0.180 743 N C 1.614 177.032 175.510 -0.154 0.000 1.024 743 N CA 0.884 53.888 53.050 -0.077 0.000 0.869 743 N CB -0.470 38.035 38.487 0.030 0.000 1.022 743 N HN 0.221 nan 8.380 nan 0.000 0.433 744 L N 0.752 121.893 121.223 -0.136 0.000 2.661 744 L HA -0.115 4.225 4.340 0.000 0.000 0.236 744 L C 1.243 177.978 176.870 -0.225 0.000 1.176 744 L CA 0.590 55.307 54.840 -0.204 0.000 0.836 744 L CB -0.372 41.549 42.059 -0.230 0.000 0.960 744 L HN 0.241 nan 8.230 nan 0.000 0.455 745 L N -1.487 119.589 121.223 -0.246 0.000 2.347 745 L HA 0.055 4.395 4.340 0.000 0.000 0.196 745 L C 2.257 178.970 176.870 -0.261 0.000 1.072 745 L CA -0.001 54.672 54.840 -0.278 0.000 0.817 745 L CB -0.373 41.495 42.059 -0.319 0.000 1.029 745 L HN 0.108 nan 8.230 nan 0.000 0.478 746 R N 0.778 121.103 120.500 -0.293 0.000 2.377 746 R HA -0.061 4.279 4.340 0.000 0.000 0.207 746 R C 0.921 177.117 176.300 -0.173 0.000 1.075 746 R CA 0.713 56.677 56.100 -0.227 0.000 1.035 746 R CB -0.922 29.241 30.300 -0.229 0.000 0.857 746 R HN 0.393 nan 8.270 nan 0.000 0.475 747 S N 1.520 117.106 115.700 -0.189 0.000 3.797 747 S HA -0.163 4.307 4.470 0.000 0.000 0.374 747 S C -0.061 174.454 174.600 -0.141 0.000 0.970 747 S CA 0.557 58.649 58.200 -0.181 0.000 1.177 747 S CB -1.310 61.775 63.200 -0.191 0.000 0.891 747 S HN 0.553 nan 8.310 nan 0.000 0.491 748 D N 1.202 121.528 120.400 -0.124 0.000 2.414 748 D HA 0.212 4.852 4.640 0.000 0.000 0.242 748 D C -0.797 175.461 176.300 -0.070 0.000 1.129 748 D CA -1.303 52.649 54.000 -0.079 0.000 0.885 748 D CB 1.078 41.847 40.800 -0.051 0.000 1.198 748 D HN 0.258 nan 8.370 nan 0.000 0.437 749 P HA -0.072 nan 4.420 nan 0.000 0.210 749 P C 1.308 178.596 177.300 -0.020 0.000 1.191 749 P CA 1.052 64.128 63.100 -0.040 0.000 0.917 749 P CB 0.223 31.908 31.700 -0.025 0.000 0.778 750 R N -0.336 120.164 120.500 0.000 0.000 2.507 750 R HA -0.187 4.153 4.340 0.000 0.000 0.197 750 R C 2.043 178.372 176.300 0.048 0.000 0.952 750 R CA 2.209 58.324 56.100 0.025 0.000 0.778 750 R CB -1.864 28.456 30.300 0.033 0.000 0.719 750 R HN -0.066 nan 8.270 nan 0.000 0.447 751 V N 1.116 121.069 119.914 0.065 0.000 2.352 751 V HA -0.328 3.792 4.120 0.000 0.000 0.266 751 V C 2.232 178.386 176.094 0.100 0.000 1.117 751 V CA 2.242 64.615 62.300 0.122 0.000 1.109 751 V CB -0.753 31.113 31.823 0.071 0.000 0.705 751 V HN 0.364 nan 8.190 nan 0.000 0.455 752 L N 0.159 121.368 121.223 -0.024 0.000 2.023 752 L HA -0.067 4.273 4.340 0.000 0.000 0.205 752 L C 2.625 179.513 176.870 0.031 0.000 1.073 752 L CA 2.392 57.179 54.840 -0.087 0.000 0.745 752 L CB -0.859 41.125 42.059 -0.124 0.000 0.900 752 L HN 0.303 nan 8.230 nan 0.000 0.435 753 R N -0.496 120.023 120.500 0.031 0.000 2.119 753 R HA -0.214 4.126 4.340 0.000 0.000 0.246 753 R C 1.930 178.286 176.300 0.093 0.000 1.146 753 R CA 1.663 57.790 56.100 0.044 0.000 0.962 753 R CB -0.259 30.057 30.300 0.026 0.000 0.863 753 R HN 0.424 nan 8.270 nan 0.000 0.442 754 E N 0.554 120.841 120.200 0.144 0.000 1.987 754 E HA -0.235 4.115 4.350 0.000 0.000 0.214 754 E C 1.818 178.514 176.600 0.160 0.000 1.012 754 E CA 1.712 58.196 56.400 0.140 0.000 0.881 754 E CB -0.953 28.853 29.700 0.177 0.000 0.806 754 E HN 0.213 nan 8.360 nan 0.000 0.516 755 F N 1.012 120.943 119.950 -0.032 0.000 2.174 755 F HA -0.296 4.231 4.527 0.000 0.000 0.296 755 F C 2.654 178.435 175.800 -0.031 0.000 1.182 755 F CA 1.783 59.758 58.000 -0.042 0.000 1.265 755 F CB -1.471 37.482 39.000 -0.079 0.000 0.920 755 F HN 0.174 nan 8.300 nan 0.000 0.548 756 I N -0.061 120.626 120.570 0.196 0.000 2.227 756 I HA -0.427 3.743 4.170 0.000 0.000 0.250 756 I C 2.400 178.552 176.117 0.057 0.000 1.087 756 I CA 2.295 63.647 61.300 0.087 0.000 1.352 756 I CB -0.336 37.689 38.000 0.041 0.000 1.043 756 I HN 0.374 nan 8.210 nan 0.000 0.425 757 N N 0.042 118.775 118.700 0.055 0.000 2.251 757 N HA -0.184 4.556 4.740 0.000 0.000 0.181 757 N C 1.763 177.282 175.510 0.014 0.000 1.019 757 N CA 1.354 54.421 53.050 0.028 0.000 0.862 757 N CB 0.019 38.521 38.487 0.025 0.000 0.992 757 N HN 0.465 nan 8.380 nan 0.000 0.429 758 Q N 1.026 120.828 119.800 0.004 0.000 1.922 758 Q HA 0.067 4.407 4.340 0.000 0.000 0.224 758 Q C 1.265 177.251 176.000 -0.023 0.000 0.973 758 Q CA 1.374 57.158 55.803 -0.030 0.000 0.858 758 Q CB -0.534 28.150 28.738 -0.091 0.000 0.910 758 Q HN 0.212 nan 8.270 nan 0.000 0.456 759 D N 0.735 121.106 120.400 -0.049 0.000 2.182 759 D HA -0.220 4.420 4.640 0.000 0.000 0.193 759 D C 0.250 176.584 176.300 0.055 0.000 0.999 759 D CA 1.861 55.858 54.000 -0.004 0.000 0.850 759 D CB -0.277 40.505 40.800 -0.029 0.000 0.994 759 D HN 0.491 nan 8.370 nan 0.000 0.450 760 N N -0.745 118.004 118.700 0.081 0.000 2.993 760 N HA -0.091 4.649 4.740 0.000 0.000 0.207 760 N C -2.047 173.527 175.510 0.107 0.000 0.916 760 N CA 0.691 53.789 53.050 0.079 0.000 1.033 760 N CB -1.905 36.613 38.487 0.051 0.000 1.028 760 N HN 0.316 nan 8.380 nan 0.000 0.565 761 P HA 0.150 nan 4.420 nan 0.000 0.330 761 P C 1.872 179.269 177.300 0.162 0.000 1.434 761 P CA -0.284 62.944 63.100 0.215 0.000 0.873 761 P CB 0.159 32.133 31.700 0.458 0.000 2.146 762 I N -0.422 120.274 120.570 0.210 0.000 2.109 762 I HA -0.343 3.827 4.170 0.000 0.000 0.233 762 I C 2.638 178.789 176.117 0.056 0.000 1.005 762 I CA 1.927 63.301 61.300 0.123 0.000 1.294 762 I CB -1.164 36.922 38.000 0.144 0.000 1.005 762 I HN 0.092 nan 8.210 nan 0.000 0.392 763 I N 0.087 120.670 120.570 0.022 0.000 2.317 763 I HA -0.409 3.761 4.170 0.000 0.000 0.252 763 I C 2.141 178.255 176.117 -0.005 0.000 1.018 763 I CA 1.636 62.925 61.300 -0.019 0.000 1.330 763 I CB -0.768 37.223 38.000 -0.014 0.000 1.014 763 I HN 0.327 nan 8.210 nan 0.000 0.439 764 R N 1.101 121.615 120.500 0.023 0.000 2.340 764 R HA 0.002 4.342 4.340 0.000 0.000 0.215 764 R C 0.844 177.148 176.300 0.007 0.000 1.017 764 R CA 0.322 56.431 56.100 0.015 0.000 1.111 764 R CB -0.247 30.070 30.300 0.028 0.000 1.049 764 R HN 0.622 nan 8.270 nan 0.000 0.490 765 N N -0.308 118.393 118.700 0.002 0.000 2.594 765 N HA -0.046 4.694 4.740 0.000 0.000 0.237 765 N C 1.516 177.018 175.510 -0.013 0.000 1.057 765 N CA 0.004 53.053 53.050 -0.001 0.000 0.883 765 N CB -0.306 38.185 38.487 0.007 0.000 1.538 765 N HN -0.034 nan 8.380 nan 0.000 0.451 766 R N 1.983 122.471 120.500 -0.020 0.000 2.105 766 R HA 0.118 4.458 4.340 0.000 0.000 0.239 766 R C 1.843 178.119 176.300 -0.040 0.000 1.135 766 R CA 1.067 57.148 56.100 -0.032 0.000 0.967 766 R CB -0.746 29.524 30.300 -0.050 0.000 0.861 766 R HN 0.268 nan 8.270 nan 0.000 0.442 767 I N -0.142 120.401 120.570 -0.045 0.000 2.130 767 I HA -0.199 3.971 4.170 0.000 0.000 0.232 767 I C 2.380 178.475 176.117 -0.038 0.000 1.064 767 I CA 1.537 62.806 61.300 -0.051 0.000 1.338 767 I CB -0.652 37.320 38.000 -0.047 0.000 1.084 767 I HN 0.336 nan 8.210 nan 0.000 0.404 768 E N 1.068 121.252 120.200 -0.027 0.000 2.113 768 E HA -0.361 3.989 4.350 0.000 0.000 0.210 768 E C 2.165 178.750 176.600 -0.024 0.000 1.040 768 E CA 2.083 58.470 56.400 -0.023 0.000 0.847 768 E CB -0.182 29.510 29.700 -0.014 0.000 0.755 768 E HN 0.435 nan 8.360 nan 0.000 0.459 769 Q N -0.045 119.744 119.800 -0.019 0.000 2.133 769 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 769 Q C 2.527 178.515 176.000 -0.019 0.000 0.991 769 Q CA 1.845 57.639 55.803 -0.015 0.000 0.867 769 Q CB -0.238 28.494 28.738 -0.009 0.000 0.911 769 Q HN 0.474 nan 8.270 nan 0.000 0.417 770 L N 0.112 121.324 121.223 -0.019 0.000 2.046 770 L HA -0.220 4.120 4.340 0.000 0.000 0.208 770 L C 2.384 179.224 176.870 -0.051 0.000 1.077 770 L CA 0.970 55.800 54.840 -0.015 0.000 0.747 770 L CB -0.477 41.578 42.059 -0.006 0.000 0.896 770 L HN 0.281 nan 8.230 nan 0.000 0.432 771 I N -0.556 119.980 120.570 -0.057 0.000 2.163 771 I HA -0.361 3.809 4.170 0.000 0.000 0.243 771 I C 2.684 178.745 176.117 -0.093 0.000 1.085 771 I CA 1.535 62.787 61.300 -0.080 0.000 1.347 771 I CB -0.213 37.754 38.000 -0.054 0.000 1.044 771 I HN 0.310 nan 8.210 nan 0.000 0.408 772 M N -0.346 119.219 119.600 -0.058 0.000 2.346 772 M HA -0.250 4.230 4.480 0.000 0.000 0.263 772 M C 2.166 178.430 176.300 -0.059 0.000 1.064 772 M CA 1.691 56.962 55.300 -0.048 0.000 1.083 772 M CB -0.430 32.154 32.600 -0.027 0.000 1.399 772 M HN 0.372 nan 8.290 nan 0.000 0.435 773 Q N -1.213 118.546 119.800 -0.068 0.000 2.187 773 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 773 Q C 1.211 177.131 176.000 -0.133 0.000 0.957 773 Q CA 0.680 56.445 55.803 -0.064 0.000 0.857 773 Q CB 0.140 28.861 28.738 -0.029 0.000 0.929 773 Q HN 0.437 nan 8.270 nan 0.000 0.453 774 C N 1.830 120.966 119.300 -0.275 0.000 2.842 774 C HA 0.099 4.559 4.460 0.000 0.000 0.472 774 C C 1.994 176.602 174.990 -0.637 0.000 1.272 774 C CA -0.095 58.498 59.018 -0.707 0.000 1.549 774 C CB -1.697 25.428 27.740 -1.026 0.000 1.870 774 C HN 0.350 nan 8.230 nan 0.000 0.613 775 R N 0.758 121.131 120.500 -0.212 0.000 2.119 775 R HA 0.082 4.422 4.340 0.000 0.000 0.222 775 R C 1.093 177.456 176.300 0.104 0.000 1.088 775 R CA 0.597 56.676 56.100 -0.036 0.000 0.984 775 R CB -0.083 30.215 30.300 -0.003 0.000 0.884 775 R HN 0.425 nan 8.270 nan 0.000 0.447 776 L N 0.000 121.327 121.223 0.173 0.000 2.949 776 L HA 0.000 4.340 4.340 0.000 0.000 0.249 776 L CA 0.000 54.975 54.840 0.226 0.000 0.813 776 L CB 0.000 42.295 42.059 0.394 0.000 0.961 776 L HN 0.000 nan 8.230 nan 0.000 0.502