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 3cey_1_A DATA FIRST_RESID 172 DATA SEQUENCE QDALVLGFDW GKFLKDHSYK AAPVSCFKHV PLYDQWEDVM KGMKVEVLNS DATA SEQUENCE DXXXXXRVYW IASVIQTAGY RVLLRYEGFE NDASHDFWCN LGTVDVHPIG DATA SEQUENCE WCAINSKILV PPRTIHAKFT DWKGYLMKRL VGSRTLPVDF HIKMVESMKY DATA SEQUENCE PFRQGMRLEV VDKSQVSRTR MAVVDTVIGG RLRLLYEDXX XDDDFWCHMW DATA SEQUENCE SPLIHPVGWS RRVGHGIKMX XXXXXXXXXX XXXXXXCDAV PYLFKKVRAV DATA SEQUENCE YTEGGWFEEG MKLEAIDPLN LGNICVATVc KVLLDGYLMI cVDXXXXXXX DATA SEQUENCE XDWFCYHASS HAIFPATFCQ KNDIELTPPK XXXXXTFNWE NYLEKTKSKA DATA SEQUENCE APSRLFNXXX XXHGFKVGMK LEAVDLMEPR LICVATVKRV VHRLLSIHFD DATA SEQUENCE GWDSEYDQWV DCESPDIYPV GWCELTGYQL QPP 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 172 Q HA 0.000 nan 4.340 nan 0.000 0.214 172 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 172 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 172 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 173 D N 0.496 120.892 120.400 -0.008 0.000 2.277 173 D HA 0.458 5.098 4.640 -0.000 0.000 0.208 173 D C 2.082 178.377 176.300 -0.009 0.000 0.962 173 D CA 2.237 56.232 54.000 -0.009 0.000 0.865 173 D CB -0.355 40.441 40.800 -0.007 0.000 0.939 173 D HN 1.196 nan 8.370 nan 0.000 0.510 174 A N 0.142 122.957 122.820 -0.008 0.000 1.933 174 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 174 A C 1.529 179.108 177.584 -0.010 0.000 1.175 174 A CA 0.463 52.495 52.037 -0.008 0.000 0.628 174 A CB -0.382 18.614 19.000 -0.007 0.000 0.814 174 A HN 0.509 nan 8.150 nan 0.000 0.444 175 L N 2.117 123.334 121.223 -0.010 0.000 2.462 175 L HA 0.166 4.506 4.340 -0.000 0.000 0.283 175 L C -0.546 176.317 176.870 -0.013 0.000 1.166 175 L CA -0.595 54.239 54.840 -0.010 0.000 0.964 175 L CB 0.178 42.232 42.059 -0.009 0.000 1.294 175 L HN 0.236 nan 8.230 nan 0.000 0.449 176 V N 1.828 121.734 119.914 -0.014 0.000 2.288 176 V HA 0.177 4.297 4.120 -0.000 0.000 0.266 176 V C 0.640 176.724 176.094 -0.017 0.000 1.048 176 V CA -0.422 61.869 62.300 -0.016 0.000 0.842 176 V CB 1.103 32.917 31.823 -0.015 0.000 1.064 176 V HN 0.534 nan 8.190 nan 0.000 0.472 177 L N 4.479 125.691 121.223 -0.019 0.000 2.607 177 L HA 0.657 4.997 4.340 -0.000 0.000 0.228 177 L C 1.480 178.341 176.870 -0.016 0.000 1.123 177 L CA 1.462 56.292 54.840 -0.017 0.000 0.890 177 L CB -0.524 41.526 42.059 -0.014 0.000 1.103 177 L HN 1.140 nan 8.230 nan 0.000 0.468 178 G N -0.596 108.194 108.800 -0.017 0.000 2.466 178 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 178 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 178 G C -0.312 174.588 174.900 -0.001 0.000 1.237 178 G CA -0.325 44.775 45.100 -0.000 0.000 0.954 178 G HN -0.069 nan 8.290 nan 0.000 0.580 179 F N 2.528 122.390 119.950 -0.148 0.000 2.538 179 F HA 0.519 5.046 4.527 -0.000 0.000 0.371 179 F C 0.317 175.988 175.800 -0.214 0.000 1.087 179 F CA 0.301 58.160 58.000 -0.235 0.000 1.250 179 F CB 1.071 39.843 39.000 -0.380 0.000 1.110 179 F HN 0.483 nan 8.300 nan 0.000 0.570 180 D N 5.714 125.518 120.400 -0.993 0.000 2.441 180 D HA 0.109 4.749 4.640 -0.000 0.000 0.231 180 D C 0.350 176.091 176.300 -0.932 0.000 1.073 180 D CA -0.372 53.216 54.000 -0.686 0.000 0.850 180 D CB 0.346 40.926 40.800 -0.367 0.000 1.062 180 D HN 0.630 nan 8.370 nan 0.000 0.524 181 W N 2.798 123.770 121.300 -0.548 0.000 2.342 181 W HA -0.050 4.610 4.660 -0.000 0.000 0.297 181 W C 2.349 178.648 176.519 -0.367 0.000 1.213 181 W CA 0.956 58.130 57.345 -0.285 0.000 1.251 181 W CB -0.065 29.321 29.460 -0.124 0.000 1.136 181 W HN 0.619 nan 8.180 nan 0.000 0.526 182 G N 0.471 109.054 108.800 -0.362 0.000 2.491 182 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.218 182 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.218 182 G C 1.410 176.255 174.900 -0.091 0.000 1.180 182 G CA 1.515 46.274 45.100 -0.569 0.000 0.774 182 G HN 0.296 nan 8.290 nan 0.000 0.562 183 K N -0.717 119.632 120.400 -0.085 0.000 2.097 183 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 183 K C 2.170 178.753 176.600 -0.029 0.000 1.050 183 K CA 1.038 57.298 56.287 -0.044 0.000 0.938 183 K CB -0.323 32.125 32.500 -0.086 0.000 0.718 183 K HN 0.248 nan 8.250 nan 0.000 0.442 184 F N 1.332 121.176 119.950 -0.176 0.000 2.146 184 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 184 F C 1.571 177.441 175.800 0.116 0.000 1.096 184 F CA 1.329 59.323 58.000 -0.010 0.000 1.275 184 F CB 0.054 39.104 39.000 0.083 0.000 1.008 184 F HN -0.031 nan 8.300 nan 0.000 0.480 185 L N -0.427 120.933 121.223 0.229 0.000 2.375 185 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 185 L C 2.604 179.534 176.870 0.101 0.000 1.108 185 L CA 0.839 55.823 54.840 0.239 0.000 0.830 185 L CB -0.802 41.449 42.059 0.320 0.000 0.959 185 L HN 0.086 nan 8.230 nan 0.000 0.457 186 K N -0.032 120.414 120.400 0.076 0.000 2.021 186 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 186 K C 1.639 178.183 176.600 -0.094 0.000 1.047 186 K CA 1.618 57.949 56.287 0.073 0.000 0.943 186 K CB -0.826 31.756 32.500 0.137 0.000 0.725 186 K HN 0.213 nan 8.250 nan 0.000 0.439 187 D N 0.542 120.785 120.400 -0.261 0.000 2.104 187 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 187 D C 1.515 177.610 176.300 -0.341 0.000 0.994 187 D CA 1.734 55.501 54.000 -0.388 0.000 0.830 187 D CB -0.362 40.011 40.800 -0.712 0.000 0.959 187 D HN 0.836 nan 8.370 nan 0.000 0.452 188 H N -0.623 118.225 119.070 -0.370 0.000 2.586 188 H HA 0.280 4.836 4.556 -0.000 0.000 0.273 188 H C 0.064 174.972 175.328 -0.701 0.000 0.997 188 H CA 0.123 55.761 56.048 -0.685 0.000 1.177 188 H CB 0.418 29.448 29.762 -1.221 0.000 1.471 188 H HN -0.177 nan 8.280 nan 0.000 0.538 189 S N 0.619 116.161 115.700 -0.264 0.000 3.614 189 S HA -0.238 4.232 4.470 -0.000 0.000 0.360 189 S C -0.537 174.042 174.600 -0.035 0.000 1.023 189 S CA 0.229 58.367 58.200 -0.104 0.000 1.114 189 S CB -1.828 61.332 63.200 -0.067 0.000 0.907 189 S HN 0.399 nan 8.310 nan 0.000 0.470 190 Y N 1.105 121.461 120.300 0.094 0.000 2.304 190 Y HA 0.548 5.097 4.550 -0.000 0.000 0.327 190 Y C 0.795 176.771 175.900 0.126 0.000 1.209 190 Y CA -0.356 57.811 58.100 0.112 0.000 1.299 190 Y CB 0.489 39.034 38.460 0.142 0.000 1.249 190 Y HN 0.351 nan 8.280 nan 0.000 0.519 191 K N 1.128 121.717 120.400 0.315 0.000 2.138 191 K HA 0.895 5.215 4.320 -0.000 0.000 0.263 191 K C -0.776 175.921 176.600 0.162 0.000 0.965 191 K CA -0.392 56.016 56.287 0.201 0.000 0.868 191 K CB 0.995 33.586 32.500 0.152 0.000 1.083 191 K HN 0.916 nan 8.250 nan 0.000 0.443 192 A N 0.725 123.609 122.820 0.107 0.000 2.350 192 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 192 A C 0.286 177.900 177.584 0.049 0.000 1.118 192 A CA -0.221 51.837 52.037 0.034 0.000 0.783 192 A CB 1.008 19.970 19.000 -0.063 0.000 1.236 192 A HN 1.779 nan 8.150 nan 0.000 0.457 193 A N 3.471 126.340 122.820 0.081 0.000 2.477 193 A HA 0.585 4.905 4.320 -0.000 0.000 0.246 193 A C -2.151 175.468 177.584 0.057 0.000 1.078 193 A CA -0.941 51.142 52.037 0.076 0.000 0.770 193 A CB -0.510 18.640 19.000 0.250 0.000 1.011 193 A HN 0.609 nan 8.150 nan 0.000 0.494 194 P HA 0.198 nan 4.420 nan 0.000 0.276 194 P C 0.990 178.241 177.300 -0.082 0.000 1.252 194 P CA -0.473 62.603 63.100 -0.040 0.000 0.802 194 P CB 0.765 32.473 31.700 0.013 0.000 1.035 195 V N 0.822 120.504 119.914 -0.388 0.000 2.568 195 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 195 V C 2.425 178.436 176.094 -0.138 0.000 1.072 195 V CA 2.763 64.702 62.300 -0.602 0.000 1.084 195 V CB -1.657 29.094 31.823 -1.786 0.000 0.676 195 V HN 0.755 nan 8.190 nan 0.000 0.469 196 S N -1.745 113.913 115.700 -0.070 0.000 2.555 196 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 196 S C 1.624 176.268 174.600 0.075 0.000 0.978 196 S CA 1.091 59.362 58.200 0.119 0.000 0.934 196 S CB -0.880 62.383 63.200 0.104 0.000 0.766 196 S HN 0.598 nan 8.310 nan 0.000 0.533 197 C N 0.768 119.921 119.300 -0.245 0.000 2.562 197 C HA 0.410 4.870 4.460 -0.000 0.000 0.266 197 C C 0.039 174.634 174.990 -0.658 0.000 1.382 197 C CA -0.575 58.019 59.018 -0.707 0.000 1.742 197 C CB -1.800 24.956 27.740 -1.639 0.000 1.812 197 C HN 0.587 nan 8.230 nan 0.000 0.559 198 F N 0.818 120.691 119.950 -0.128 0.000 2.434 198 F HA 0.297 4.824 4.527 0.000 0.000 0.367 198 F C 1.052 176.556 175.800 -0.494 0.000 1.093 198 F CA -0.578 57.279 58.000 -0.238 0.000 1.085 198 F CB 0.414 39.180 39.000 -0.389 0.000 1.322 198 F HN -0.042 nan 8.300 nan 0.000 0.452 199 K N 0.829 120.990 120.400 -0.397 0.000 2.283 199 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 199 K C 1.564 177.932 176.600 -0.387 0.000 1.048 199 K CA 1.129 56.910 56.287 -0.843 0.000 0.948 199 K CB -0.160 32.138 32.500 -0.337 0.000 0.742 199 K HN 0.686 nan 8.250 nan 0.000 0.458 200 H N -0.354 118.489 119.070 -0.379 0.000 2.539 200 H HA 0.101 4.657 4.556 -0.000 0.000 0.267 200 H C 0.649 175.838 175.328 -0.232 0.000 0.982 200 H CA -0.048 55.586 56.048 -0.691 0.000 1.146 200 H CB -0.851 28.174 29.762 -1.229 0.000 1.382 200 H HN -0.022 nan 8.280 nan 0.000 0.577 201 V N -1.315 118.387 119.914 -0.353 0.000 2.834 201 V HA 0.542 4.662 4.120 -0.000 0.000 0.313 201 V C -2.709 173.516 176.094 0.218 0.000 1.060 201 V CA -2.758 59.553 62.300 0.018 0.000 0.989 201 V CB 1.809 33.636 31.823 0.007 0.000 1.041 201 V HN -0.104 nan 8.190 nan 0.000 0.459 202 P HA 0.362 nan 4.420 nan 0.000 0.267 202 P C 0.499 177.955 177.300 0.260 0.000 1.200 202 P CA 0.215 63.432 63.100 0.196 0.000 0.772 202 P CB 0.246 31.980 31.700 0.057 0.000 0.855 203 L N -0.987 120.346 121.223 0.183 0.000 5.081 203 L HA -0.338 4.002 4.340 -0.000 0.000 0.423 203 L C 1.490 178.582 176.870 0.371 0.000 1.019 203 L CA 0.536 55.527 54.840 0.252 0.000 1.223 203 L CB -1.997 40.305 42.059 0.405 0.000 1.940 203 L HN 0.413 nan 8.230 nan 0.000 0.675 204 Y N 1.507 121.920 120.300 0.189 0.000 2.151 204 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 204 Y C 2.072 178.109 175.900 0.229 0.000 1.166 204 Y CA 2.353 60.549 58.100 0.161 0.000 1.163 204 Y CB -0.042 38.481 38.460 0.105 0.000 0.974 204 Y HN 0.244 nan 8.280 nan 0.000 0.511 205 D N -0.495 119.959 120.400 0.090 0.000 2.340 205 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 205 D C 1.131 177.462 176.300 0.052 0.000 1.039 205 D CA 0.656 54.651 54.000 -0.008 0.000 0.866 205 D CB 0.142 41.024 40.800 0.136 0.000 0.913 205 D HN 0.622 nan 8.370 nan 0.000 0.523 206 Q N -0.991 118.899 119.800 0.150 0.000 2.217 206 Q HA 0.050 4.390 4.340 -0.000 0.000 0.217 206 Q C 0.476 176.642 176.000 0.276 0.000 0.844 206 Q CA -0.329 55.597 55.803 0.204 0.000 0.957 206 Q CB 1.277 30.140 28.738 0.208 0.000 1.127 206 Q HN 0.267 nan 8.270 nan 0.000 0.503 207 W N 1.325 122.658 121.300 0.054 0.000 2.129 207 W HA -0.000 4.660 4.660 -0.000 0.000 0.349 207 W C 1.098 177.631 176.519 0.024 0.000 1.279 207 W CA 0.868 58.258 57.345 0.076 0.000 1.306 207 W CB 1.132 30.613 29.460 0.035 0.000 1.140 207 W HN 0.314 nan 8.180 nan 0.000 0.613 208 E N 0.549 120.504 120.200 -0.409 0.000 3.870 208 E HA -0.342 4.008 4.350 -0.000 0.000 0.329 208 E C 0.593 177.106 176.600 -0.147 0.000 0.702 208 E CA 2.409 58.707 56.400 -0.170 0.000 1.174 208 E CB -1.637 28.096 29.700 0.055 0.000 1.619 208 E HN 0.588 nan 8.360 nan 0.000 0.441 209 D N 0.099 120.411 120.400 -0.147 0.000 2.358 209 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 209 D C 0.542 176.662 176.300 -0.301 0.000 1.094 209 D CA 1.014 54.919 54.000 -0.160 0.000 0.907 209 D CB -0.064 40.687 40.800 -0.081 0.000 0.893 209 D HN 0.195 nan 8.370 nan 0.000 0.528 210 V N 2.157 121.783 119.914 -0.480 0.000 2.357 210 V HA 0.659 4.779 4.120 -0.000 0.000 0.284 210 V C 0.044 175.921 176.094 -0.362 0.000 1.018 210 V CA -0.570 61.380 62.300 -0.584 0.000 0.841 210 V CB 0.959 32.084 31.823 -1.165 0.000 0.991 210 V HN 0.605 nan 8.190 nan 0.000 0.437 211 M N 2.856 122.315 119.600 -0.234 0.000 2.622 211 M HA 0.583 5.063 4.480 -0.000 0.000 0.276 211 M C -0.862 175.375 176.300 -0.105 0.000 1.265 211 M CA -1.069 54.151 55.300 -0.132 0.000 0.850 211 M CB 1.889 34.430 32.600 -0.098 0.000 1.720 211 M HN 0.433 nan 8.290 nan 0.000 0.465 212 K N 0.482 120.843 120.400 -0.065 0.000 2.484 212 K HA 0.309 4.629 4.320 -0.000 0.000 0.280 212 K C 1.010 177.572 176.600 -0.063 0.000 1.013 212 K CA 1.977 58.228 56.287 -0.059 0.000 1.029 212 K CB -0.123 32.356 32.500 -0.034 0.000 0.902 212 K HN 1.062 nan 8.250 nan 0.000 0.481 213 G N 3.463 112.221 108.800 -0.069 0.000 2.176 213 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.253 213 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.253 213 G C 0.211 175.067 174.900 -0.074 0.000 0.979 213 G CA 0.358 45.422 45.100 -0.060 0.000 0.641 213 G HN 0.680 nan 8.290 nan 0.000 0.530 214 M N 0.965 120.506 119.600 -0.098 0.000 2.252 214 M HA 0.397 4.877 4.480 -0.000 0.000 0.329 214 M C -0.059 176.178 176.300 -0.106 0.000 1.101 214 M CA 0.443 55.673 55.300 -0.116 0.000 1.117 214 M CB 0.311 32.813 32.600 -0.163 0.000 1.563 214 M HN 0.015 nan 8.290 nan 0.000 0.445 215 K N 4.573 124.915 120.400 -0.096 0.000 2.221 215 K HA 0.613 4.933 4.320 -0.000 0.000 0.258 215 K C -1.094 175.459 176.600 -0.077 0.000 0.944 215 K CA -0.628 55.615 56.287 -0.074 0.000 0.823 215 K CB 1.888 34.351 32.500 -0.061 0.000 1.113 215 K HN 0.647 nan 8.250 nan 0.000 0.431 216 V N -1.326 118.557 119.914 -0.052 0.000 3.040 216 V HA 0.499 4.619 4.120 -0.000 0.000 0.312 216 V C -0.411 175.710 176.094 0.044 0.000 1.115 216 V CA -1.150 61.132 62.300 -0.029 0.000 0.998 216 V CB 2.111 33.897 31.823 -0.062 0.000 1.042 216 V HN 0.653 nan 8.190 nan 0.000 0.433 217 E N 1.399 121.653 120.200 0.089 0.000 2.167 217 E HA 0.613 4.963 4.350 -0.000 0.000 0.284 217 E C -0.530 176.233 176.600 0.273 0.000 1.016 217 E CA -0.470 56.044 56.400 0.191 0.000 0.817 217 E CB 1.869 31.684 29.700 0.192 0.000 1.080 217 E HN 0.848 nan 8.360 nan 0.000 0.397 218 V N 0.586 120.740 119.914 0.400 0.000 3.102 218 V HA 0.424 4.544 4.120 -0.000 0.000 0.312 218 V C -0.344 176.013 176.094 0.439 0.000 1.135 218 V CA -1.423 61.127 62.300 0.416 0.000 1.022 218 V CB 1.299 33.347 31.823 0.375 0.000 1.056 218 V HN 0.424 nan 8.190 nan 0.000 0.436 219 L N 2.947 124.271 121.223 0.169 0.000 2.559 219 L HA 0.242 4.582 4.340 -0.000 0.000 0.282 219 L C 0.377 177.269 176.870 0.037 0.000 1.232 219 L CA 0.870 55.605 54.840 -0.176 0.000 0.885 219 L CB -0.341 41.619 42.059 -0.165 0.000 1.131 219 L HN 1.008 nan 8.230 nan 0.000 0.498 220 N N 0.852 119.506 118.700 -0.077 0.000 2.419 220 N HA 0.142 4.882 4.740 -0.000 0.000 0.264 220 N C 0.627 176.053 175.510 -0.140 0.000 1.031 220 N CA 0.528 53.511 53.050 -0.112 0.000 0.951 220 N CB 1.049 39.405 38.487 -0.218 0.000 1.101 220 N HN 0.613 nan 8.380 nan 0.000 0.488 221 S N 0.943 116.583 115.700 -0.099 0.000 2.470 221 S HA 0.130 4.599 4.470 -0.000 0.000 0.222 221 S C 0.878 175.425 174.600 -0.089 0.000 1.024 221 S CA 0.426 58.573 58.200 -0.089 0.000 0.931 221 S CB -0.765 62.386 63.200 -0.081 0.000 0.791 221 S HN 0.612 nan 8.310 nan 0.000 0.513 229 V N -0.130 119.709 119.914 -0.125 0.000 2.815 229 V HA 0.859 4.979 4.120 -0.000 0.000 0.314 229 V C -0.545 175.449 176.094 -0.166 0.000 1.064 229 V CA -1.054 61.241 62.300 -0.007 0.000 0.952 229 V CB 2.012 33.841 31.823 0.010 0.000 1.020 229 V HN 0.725 nan 8.190 nan 0.000 0.439 230 Y N 0.977 121.381 120.300 0.174 0.000 2.621 230 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 230 Y C -0.080 176.032 175.900 0.353 0.000 1.074 230 Y CA -0.461 57.788 58.100 0.248 0.000 1.149 230 Y CB 2.150 40.777 38.460 0.277 0.000 1.302 230 Y HN 0.870 nan 8.280 nan 0.000 0.501 231 W N 1.402 122.865 121.300 0.273 0.000 3.003 231 W HA 0.556 5.216 4.660 -0.000 0.000 0.362 231 W C -1.988 174.712 176.519 0.302 0.000 1.213 231 W CA -0.818 56.639 57.345 0.187 0.000 1.157 231 W CB 1.517 30.967 29.460 -0.017 0.000 1.493 231 W HN 0.216 nan 8.180 nan 0.000 0.589 232 I N 2.307 122.680 120.570 -0.328 0.000 2.437 232 I HA 0.582 4.752 4.170 -0.000 0.000 0.298 232 I C 0.341 176.520 176.117 0.103 0.000 0.984 232 I CA -0.576 60.630 61.300 -0.157 0.000 1.214 232 I CB 0.453 38.239 38.000 -0.357 0.000 1.365 232 I HN 0.434 nan 8.210 nan 0.000 0.469 233 A N 4.008 126.915 122.820 0.145 0.000 2.527 233 A HA 0.803 5.122 4.320 -0.000 0.000 0.293 233 A C -0.749 176.846 177.584 0.018 0.000 1.117 233 A CA -0.555 51.571 52.037 0.148 0.000 0.723 233 A CB 1.935 20.990 19.000 0.092 0.000 1.313 233 A HN 0.599 nan 8.150 nan 0.000 0.411 234 S N -0.243 115.447 115.700 -0.016 0.000 2.513 234 S HA 0.580 5.050 4.470 -0.000 0.000 0.299 234 S C -0.865 173.658 174.600 -0.129 0.000 1.087 234 S CA -0.429 57.739 58.200 -0.054 0.000 1.012 234 S CB 1.296 64.496 63.200 -0.001 0.000 1.044 234 S HN 0.963 nan 8.310 nan 0.000 0.485 235 V N 6.423 126.256 119.914 -0.135 0.000 2.470 235 V HA 0.190 4.310 4.120 -0.000 0.000 0.276 235 V C 0.756 176.764 176.094 -0.143 0.000 1.040 235 V CA -0.167 62.033 62.300 -0.167 0.000 1.008 235 V CB 0.746 32.484 31.823 -0.141 0.000 0.990 235 V HN 0.838 nan 8.190 nan 0.000 0.477 236 I N 3.075 123.530 120.570 -0.190 0.000 2.867 236 I HA 0.166 4.336 4.170 -0.000 0.000 0.265 236 I C 0.808 176.849 176.117 -0.126 0.000 1.162 236 I CA 1.090 62.298 61.300 -0.152 0.000 1.471 236 I CB -0.252 37.628 38.000 -0.199 0.000 1.123 236 I HN 0.736 nan 8.210 nan 0.000 0.440 237 Q N -0.430 119.274 119.800 -0.160 0.000 2.472 237 Q HA 0.364 4.704 4.340 -0.000 0.000 0.281 237 Q C -1.575 174.423 176.000 -0.004 0.000 0.997 237 Q CA -0.320 55.441 55.803 -0.069 0.000 0.828 237 Q CB 2.435 31.132 28.738 -0.069 0.000 1.443 237 Q HN 0.041 nan 8.270 nan 0.000 0.390 238 T N 1.135 115.765 114.554 0.127 0.000 2.861 238 T HA 0.833 5.182 4.350 -0.000 0.000 0.287 238 T C -1.465 173.403 174.700 0.280 0.000 1.003 238 T CA -0.386 61.849 62.100 0.225 0.000 0.977 238 T CB 1.584 70.573 68.868 0.202 0.000 0.996 238 T HN 0.601 nan 8.240 nan 0.000 0.448 239 A N 2.075 125.085 122.820 0.316 0.000 2.679 239 A HA 0.780 5.100 4.320 -0.000 0.000 0.288 239 A C 0.740 178.333 177.584 0.014 0.000 1.160 239 A CA 0.059 52.185 52.037 0.148 0.000 0.763 239 A CB 0.113 19.176 19.000 0.105 0.000 1.270 239 A HN 1.505 nan 8.150 nan 0.000 0.417 240 G N 1.283 110.048 108.800 -0.059 0.000 2.583 240 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.292 240 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.292 240 G C 0.620 175.421 174.900 -0.165 0.000 1.203 240 G CA 1.108 46.053 45.100 -0.257 0.000 0.987 240 G HN 1.053 nan 8.290 nan 0.000 0.554 241 Y N 2.713 122.968 120.300 -0.075 0.000 2.561 241 Y HA 0.199 4.749 4.550 0.000 0.000 0.291 241 Y C 2.186 178.261 175.900 0.292 0.000 1.141 241 Y CA 1.194 59.358 58.100 0.107 0.000 1.303 241 Y CB 0.096 38.576 38.460 0.034 0.000 1.015 241 Y HN 0.211 nan 8.280 nan 0.000 0.547 242 R N 1.082 121.799 120.500 0.360 0.000 2.297 242 R HA 0.461 4.800 4.340 -0.000 0.000 0.308 242 R C -0.543 176.053 176.300 0.493 0.000 1.029 242 R CA -0.609 55.727 56.100 0.393 0.000 0.929 242 R CB 1.455 31.910 30.300 0.259 0.000 1.046 242 R HN -0.060 nan 8.270 nan 0.000 0.461 243 V N 0.765 120.904 119.914 0.376 0.000 2.581 243 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 243 V C -0.336 175.649 176.094 -0.182 0.000 1.041 243 V CA -1.291 61.096 62.300 0.144 0.000 0.907 243 V CB 1.626 33.449 31.823 0.000 0.000 0.994 243 V HN 0.553 nan 8.190 nan 0.000 0.442 244 L N 5.397 126.222 121.223 -0.664 0.000 2.278 244 L HA 0.575 4.915 4.340 -0.000 0.000 0.287 244 L C -0.472 175.966 176.870 -0.720 0.000 1.072 244 L CA 0.180 54.328 54.840 -1.152 0.000 0.819 244 L CB 0.294 41.518 42.059 -1.391 0.000 1.176 244 L HN 0.724 nan 8.230 nan 0.000 0.435 245 L N 5.408 126.110 121.223 -0.869 0.000 2.331 245 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 245 L C -0.098 176.372 176.870 -0.666 0.000 1.022 245 L CA -0.760 53.594 54.840 -0.811 0.000 0.812 245 L CB 1.693 43.043 42.059 -1.181 0.000 1.257 245 L HN 0.609 nan 8.230 nan 0.000 0.435 246 R N 1.429 121.741 120.500 -0.314 0.000 2.476 246 R HA 0.366 4.706 4.340 -0.000 0.000 0.305 246 R C -1.367 175.033 176.300 0.167 0.000 0.965 246 R CA -0.651 55.399 56.100 -0.084 0.000 0.867 246 R CB 1.067 31.367 30.300 0.001 0.000 1.176 246 R HN 0.339 nan 8.270 nan 0.000 0.447 247 Y N 2.118 122.655 120.300 0.395 0.000 2.597 247 Y HA -0.035 4.515 4.550 0.000 0.000 0.336 247 Y C 0.804 177.086 175.900 0.638 0.000 1.216 247 Y CA 0.520 58.977 58.100 0.596 0.000 1.463 247 Y CB 0.529 39.416 38.460 0.713 0.000 1.303 247 Y HN 0.391 nan 8.280 nan 0.000 0.576 248 E N 1.413 122.063 120.200 0.751 0.000 2.414 248 E HA 0.190 4.540 4.350 -0.000 0.000 0.263 248 E C 1.103 178.226 176.600 0.871 0.000 1.000 248 E CA 1.068 57.867 56.400 0.664 0.000 0.914 248 E CB 0.666 30.594 29.700 0.380 0.000 0.948 248 E HN 0.912 nan 8.360 nan 0.000 0.444 249 G N 2.688 111.951 108.800 0.772 0.000 2.238 249 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 249 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 249 G C 0.769 175.827 174.900 0.264 0.000 0.996 249 G CA -0.029 45.413 45.100 0.569 0.000 0.632 249 G HN 0.467 nan 8.290 nan 0.000 0.503 250 F N 1.762 121.918 119.950 0.343 0.000 2.367 250 F HA 0.372 4.899 4.527 -0.000 0.000 0.298 250 F C 2.331 178.249 175.800 0.197 0.000 1.094 250 F CA 2.797 60.933 58.000 0.227 0.000 1.409 250 F CB 0.029 39.166 39.000 0.229 0.000 1.064 250 F HN 0.834 nan 8.300 nan 0.000 0.528 251 E N 0.604 121.041 120.200 0.395 0.000 3.171 251 E HA -0.397 3.953 4.350 -0.000 0.000 0.412 251 E C 1.278 178.013 176.600 0.224 0.000 1.516 251 E CA 1.819 58.391 56.400 0.288 0.000 1.196 251 E CB -1.893 27.953 29.700 0.244 0.000 1.522 251 E HN 0.348 nan 8.360 nan 0.000 0.487 252 N N 1.896 120.706 118.700 0.183 0.000 2.325 252 N HA 0.140 4.880 4.740 -0.000 0.000 0.182 252 N C 0.031 175.631 175.510 0.151 0.000 1.088 252 N CA 0.753 53.886 53.050 0.138 0.000 0.879 252 N CB 0.284 38.833 38.487 0.103 0.000 0.983 252 N HN 0.636 nan 8.380 nan 0.000 0.471 253 D N 0.806 121.338 120.400 0.220 0.000 2.349 253 D HA 0.125 4.765 4.640 -0.000 0.000 0.266 253 D C 0.580 177.001 176.300 0.202 0.000 1.293 253 D CA -0.073 54.078 54.000 0.251 0.000 0.926 253 D CB 0.719 41.758 40.800 0.397 0.000 1.090 253 D HN 0.145 nan 8.370 nan 0.000 0.502 254 A N 2.937 125.819 122.820 0.103 0.000 2.275 254 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 254 A C 1.977 179.553 177.584 -0.013 0.000 1.201 254 A CA 0.568 52.617 52.037 0.021 0.000 0.843 254 A CB -0.257 18.746 19.000 0.004 0.000 0.873 254 A HN 0.550 nan 8.150 nan 0.000 0.492 255 S N -0.839 114.883 115.700 0.037 0.000 2.469 255 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 255 S C 1.109 175.630 174.600 -0.131 0.000 0.998 255 S CA 1.515 59.713 58.200 -0.003 0.000 0.957 255 S CB -0.575 62.666 63.200 0.070 0.000 0.764 255 S HN 0.666 nan 8.310 nan 0.000 0.514 256 H N 0.777 119.694 119.070 -0.254 0.000 2.528 256 H HA 0.423 4.979 4.556 -0.000 0.000 0.282 256 H C -0.662 174.561 175.328 -0.175 0.000 1.097 256 H CA -0.637 55.243 56.048 -0.279 0.000 1.121 256 H CB -0.007 29.421 29.762 -0.558 0.000 1.590 256 H HN 0.329 nan 8.280 nan 0.000 0.553 257 D N 1.126 121.471 120.400 -0.092 0.000 2.443 257 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 257 D C 0.113 176.390 176.300 -0.038 0.000 1.136 257 D CA 0.557 54.480 54.000 -0.129 0.000 0.879 257 D CB 0.475 41.139 40.800 -0.227 0.000 1.195 257 D HN 0.308 nan 8.370 nan 0.000 0.443 258 F N -1.322 118.433 119.950 -0.325 0.000 2.613 258 F HA 0.639 5.166 4.527 0.000 0.000 0.310 258 F C -1.297 174.352 175.800 -0.251 0.000 1.085 258 F CA -1.511 56.360 58.000 -0.215 0.000 0.945 258 F CB 0.801 39.712 39.000 -0.148 0.000 1.298 258 F HN 0.150 nan 8.300 nan 0.000 0.455 259 W N 1.875 123.172 121.300 -0.005 0.000 2.376 259 W HA 0.600 5.260 4.660 -0.000 0.000 0.322 259 W C -0.658 175.866 176.519 0.008 0.000 1.160 259 W CA -0.538 56.777 57.345 -0.050 0.000 1.218 259 W CB 1.676 31.161 29.460 0.042 0.000 1.205 259 W HN 0.820 nan 8.180 nan 0.000 0.559 260 C N 5.274 124.711 119.300 0.229 0.000 2.481 260 C HA 0.374 4.834 4.460 -0.000 0.000 0.324 260 C C -0.399 174.725 174.990 0.223 0.000 1.170 260 C CA -0.940 58.185 59.018 0.178 0.000 1.361 260 C CB 0.099 27.860 27.740 0.034 0.000 1.977 260 C HN 0.637 nan 8.230 nan 0.000 0.459 261 N N 4.445 123.266 118.700 0.203 0.000 2.458 261 N HA 0.204 4.944 4.740 -0.000 0.000 0.270 261 N C 0.814 176.440 175.510 0.195 0.000 1.102 261 N CA -0.030 53.143 53.050 0.206 0.000 0.967 261 N CB 0.943 39.515 38.487 0.141 0.000 1.078 261 N HN 0.855 nan 8.380 nan 0.000 0.471 262 L N 2.526 123.924 121.223 0.292 0.000 2.465 262 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 262 L C 1.911 179.001 176.870 0.366 0.000 1.145 262 L CA 0.513 55.556 54.840 0.337 0.000 0.834 262 L CB -0.127 42.223 42.059 0.485 0.000 0.944 262 L HN 0.620 nan 8.230 nan 0.000 0.451 263 G N -0.321 108.589 108.800 0.184 0.000 3.026 263 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.208 263 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.208 263 G C 0.774 175.776 174.900 0.170 0.000 1.169 263 G CA 0.349 45.507 45.100 0.096 0.000 0.788 263 G HN 0.371 nan 8.290 nan 0.000 0.533 264 T N -2.513 112.112 114.554 0.118 0.000 2.902 264 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 264 T C 1.667 176.284 174.700 -0.138 0.000 0.992 264 T CA -0.034 62.080 62.100 0.023 0.000 1.015 264 T CB 1.778 70.651 68.868 0.010 0.000 1.044 264 T HN 0.312 nan 8.240 nan 0.000 0.520 265 V N -0.915 118.853 119.914 -0.244 0.000 2.453 265 V HA 0.017 4.137 4.120 -0.000 0.000 0.247 265 V C 1.501 177.333 176.094 -0.435 0.000 1.048 265 V CA 1.564 63.610 62.300 -0.424 0.000 1.049 265 V CB -1.097 30.564 31.823 -0.270 0.000 0.672 265 V HN 0.944 nan 8.190 nan 0.000 0.457 266 D N 1.428 121.658 120.400 -0.284 0.000 2.413 266 D HA 0.139 4.779 4.640 -0.000 0.000 0.237 266 D C 0.296 176.371 176.300 -0.376 0.000 1.171 266 D CA 0.014 53.858 54.000 -0.259 0.000 0.839 266 D CB -0.318 40.486 40.800 0.006 0.000 0.950 266 D HN 0.481 nan 8.370 nan 0.000 0.499 267 V N 0.033 119.587 119.914 -0.601 0.000 2.555 267 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 267 V C -0.273 175.379 176.094 -0.736 0.000 1.038 267 V CA -0.758 61.291 62.300 -0.419 0.000 0.887 267 V CB 1.721 33.428 31.823 -0.192 0.000 0.991 267 V HN 0.224 nan 8.190 nan 0.000 0.434 268 H N 2.972 121.898 119.070 -0.241 0.000 2.980 268 H HA 0.491 5.047 4.556 -0.000 0.000 0.367 268 H C -2.834 172.407 175.328 -0.145 0.000 1.206 268 H CA -1.712 54.143 56.048 -0.323 0.000 1.126 268 H CB 2.863 32.191 29.762 -0.723 0.000 1.838 268 H HN 0.391 nan 8.280 nan 0.000 0.552 269 P HA 0.018 nan 4.420 nan 0.000 0.271 269 P C 0.321 177.682 177.300 0.101 0.000 1.218 269 P CA -0.316 62.813 63.100 0.050 0.000 0.780 269 P CB 0.838 32.580 31.700 0.069 0.000 0.901 270 I N 1.414 122.012 120.570 0.045 0.000 2.919 270 I HA -0.066 4.104 4.170 -0.000 0.000 0.303 270 I C 1.943 178.097 176.117 0.062 0.000 1.221 270 I CA 1.778 63.103 61.300 0.041 0.000 1.444 270 I CB -1.432 36.565 38.000 -0.005 0.000 1.331 270 I HN 0.883 nan 8.210 nan 0.000 0.572 271 G N 5.481 114.316 108.800 0.059 0.000 2.254 271 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.225 271 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.225 271 G C 0.714 175.639 174.900 0.041 0.000 1.003 271 G CA 0.440 45.561 45.100 0.036 0.000 0.622 271 G HN 0.734 nan 8.290 nan 0.000 0.507 272 W N 1.061 122.301 121.300 -0.101 0.000 2.355 272 W HA -0.048 4.612 4.660 -0.000 0.000 0.309 272 W C 2.543 178.917 176.519 -0.240 0.000 1.206 272 W CA 2.675 59.917 57.345 -0.171 0.000 1.284 272 W CB -0.610 28.720 29.460 -0.216 0.000 1.145 272 W HN 0.356 nan 8.180 nan 0.000 0.502 273 C N 0.705 119.985 119.300 -0.034 0.000 2.401 273 C HA -0.219 4.241 4.460 -0.000 0.000 0.276 273 C C 3.073 177.890 174.990 -0.288 0.000 1.233 273 C CA 1.847 60.721 59.018 -0.239 0.000 1.753 273 C CB -1.743 25.982 27.740 -0.026 0.000 2.029 273 C HN 0.538 nan 8.230 nan 0.000 0.478 274 A N 0.262 122.976 122.820 -0.177 0.000 1.902 274 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 274 A C 1.943 179.405 177.584 -0.204 0.000 1.181 274 A CA 1.786 53.735 52.037 -0.147 0.000 0.623 274 A CB -0.549 18.400 19.000 -0.085 0.000 0.818 274 A HN 0.623 nan 8.150 nan 0.000 0.443 275 I N -0.100 120.309 120.570 -0.269 0.000 2.439 275 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 275 I C 1.010 176.898 176.117 -0.382 0.000 1.139 275 I CA 0.848 61.982 61.300 -0.276 0.000 1.438 275 I CB -0.259 37.592 38.000 -0.248 0.000 1.085 275 I HN 0.297 nan 8.210 nan 0.000 0.427 276 N N 0.853 119.176 118.700 -0.628 0.000 2.295 276 N HA 0.065 4.804 4.740 -0.000 0.000 0.221 276 N C 0.075 175.318 175.510 -0.447 0.000 1.129 276 N CA 0.185 52.828 53.050 -0.679 0.000 0.836 276 N CB 0.557 38.272 38.487 -1.287 0.000 1.040 276 N HN 0.114 nan 8.380 nan 0.000 0.494 277 S N 0.119 115.640 115.700 -0.297 0.000 3.473 277 S HA -0.149 4.321 4.470 -0.000 0.000 0.339 277 S C 0.339 174.858 174.600 -0.135 0.000 1.148 277 S CA 1.122 59.219 58.200 -0.172 0.000 0.969 277 S CB -0.801 62.326 63.200 -0.121 0.000 0.936 277 S HN 0.381 nan 8.310 nan 0.000 0.530 278 K N 0.561 120.848 120.400 -0.188 0.000 2.109 278 K HA 0.601 4.921 4.320 -0.000 0.000 0.243 278 K C 0.370 176.982 176.600 0.020 0.000 1.006 278 K CA -0.599 55.650 56.287 -0.064 0.000 0.917 278 K CB 0.553 32.967 32.500 -0.143 0.000 1.081 278 K HN 0.130 nan 8.250 nan 0.000 0.468 279 I N 2.139 122.787 120.570 0.131 0.000 2.569 279 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 279 I C -0.090 176.163 176.117 0.228 0.000 1.028 279 I CA -0.867 60.515 61.300 0.137 0.000 1.082 279 I CB 1.459 39.517 38.000 0.097 0.000 1.264 279 I HN 0.329 nan 8.210 nan 0.000 0.429 280 L N 5.805 127.164 121.223 0.226 0.000 2.276 280 L HA 0.519 4.859 4.340 -0.000 0.000 0.286 280 L C -0.513 176.564 176.870 0.344 0.000 1.061 280 L CA -0.560 54.490 54.840 0.349 0.000 0.807 280 L CB 1.454 43.688 42.059 0.292 0.000 1.177 280 L HN 0.223 nan 8.230 nan 0.000 0.429 281 V N 5.023 125.099 119.914 0.271 0.000 2.577 281 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 281 V C -2.169 173.499 176.094 -0.710 0.000 1.042 281 V CA -1.683 60.540 62.300 -0.130 0.000 0.872 281 V CB 2.164 33.906 31.823 -0.134 0.000 0.998 281 V HN 0.575 nan 8.190 nan 0.000 0.423 282 P HA 0.315 nan 4.420 nan 0.000 0.274 282 P C -2.816 173.714 177.300 -1.283 0.000 1.231 282 P CA -1.930 59.791 63.100 -2.299 0.000 0.790 282 P CB -0.051 30.280 31.700 -2.280 0.000 0.951 283 P HA 0.162 nan 4.420 nan 0.000 0.269 283 P C 1.119 178.141 177.300 -0.463 0.000 1.209 283 P CA -0.014 62.651 63.100 -0.724 0.000 0.776 283 P CB 0.373 31.706 31.700 -0.612 0.000 0.876 284 R N 1.338 121.662 120.500 -0.294 0.000 2.152 284 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 284 R C 1.407 177.697 176.300 -0.018 0.000 1.117 284 R CA 1.712 57.740 56.100 -0.120 0.000 0.981 284 R CB -0.599 29.623 30.300 -0.130 0.000 0.870 284 R HN 0.501 nan 8.270 nan 0.000 0.451 285 T N 0.980 115.453 114.554 -0.134 0.000 2.759 285 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 285 T C 1.557 176.105 174.700 -0.253 0.000 1.042 285 T CA 1.717 63.725 62.100 -0.154 0.000 1.140 285 T CB -0.121 68.617 68.868 -0.218 0.000 0.864 285 T HN 0.523 nan 8.240 nan 0.000 0.455 286 I N -0.622 119.730 120.570 -0.362 0.000 4.050 286 I HA 0.313 4.483 4.170 -0.000 0.000 0.327 286 I C 1.936 177.947 176.117 -0.176 0.000 1.473 286 I CA -0.492 60.579 61.300 -0.381 0.000 1.124 286 I CB -0.323 37.316 38.000 -0.601 0.000 1.129 286 I HN 0.208 nan 8.210 nan 0.000 0.428 287 H N 2.148 121.111 119.070 -0.179 0.000 2.456 287 H HA 0.042 4.598 4.556 -0.000 0.000 0.296 287 H C 1.606 177.038 175.328 0.172 0.000 1.079 287 H CA 1.482 57.493 56.048 -0.062 0.000 1.322 287 H CB 0.003 29.643 29.762 -0.203 0.000 1.388 287 H HN 0.472 nan 8.280 nan 0.000 0.538 288 A N 0.869 123.282 122.820 -0.679 0.000 2.278 288 A HA 0.066 4.386 4.320 -0.000 0.000 0.212 288 A C 2.352 179.726 177.584 -0.350 0.000 1.213 288 A CA 0.251 52.012 52.037 -0.461 0.000 0.840 288 A CB -0.399 18.280 19.000 -0.535 0.000 0.866 288 A HN 0.393 nan 8.150 nan 0.000 0.489 289 K N -0.885 119.283 120.400 -0.387 0.000 2.026 289 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 289 K C -0.588 175.292 176.600 -1.201 0.000 1.048 289 K CA 1.140 56.934 56.287 -0.821 0.000 0.929 289 K CB -0.062 31.850 32.500 -0.980 0.000 0.713 289 K HN 0.392 nan 8.250 nan 0.000 0.439 290 F N -1.905 117.632 119.950 -0.688 0.000 2.603 290 F HA 0.267 4.794 4.527 -0.000 0.000 0.317 290 F C 1.095 176.581 175.800 -0.522 0.000 1.066 290 F CA -0.999 56.539 58.000 -0.770 0.000 0.941 290 F CB 1.812 40.032 39.000 -1.301 0.000 1.291 290 F HN -0.262 nan 8.300 nan 0.000 0.472 291 T N -1.303 113.199 114.554 -0.085 0.000 2.866 291 T HA -0.075 4.275 4.350 -0.000 0.000 0.250 291 T C 0.229 174.945 174.700 0.027 0.000 1.033 291 T CA 0.995 63.098 62.100 0.005 0.000 1.145 291 T CB -0.168 68.712 68.868 0.021 0.000 0.866 291 T HN 0.438 nan 8.240 nan 0.000 0.434 292 D N 0.156 120.540 120.400 -0.026 0.000 2.517 292 D HA 0.135 4.775 4.640 -0.000 0.000 0.220 292 D C -0.016 176.292 176.300 0.013 0.000 1.158 292 D CA -0.447 53.566 54.000 0.022 0.000 0.992 292 D CB -0.281 40.517 40.800 -0.005 0.000 1.058 292 D HN 0.336 nan 8.370 nan 0.000 0.516 293 W N 2.232 123.637 121.300 0.175 0.000 2.436 293 W HA -0.006 4.654 4.660 -0.000 0.000 0.284 293 W C 2.389 179.034 176.519 0.210 0.000 1.225 293 W CA 0.229 57.728 57.345 0.256 0.000 1.271 293 W CB 0.202 29.886 29.460 0.374 0.000 1.114 293 W HN 0.303 nan 8.180 nan 0.000 0.559 294 K N 0.232 120.845 120.400 0.356 0.000 2.026 294 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 294 K C 2.289 178.961 176.600 0.120 0.000 1.048 294 K CA 1.728 58.142 56.287 0.211 0.000 0.929 294 K CB -0.755 31.833 32.500 0.147 0.000 0.713 294 K HN 0.165 nan 8.250 nan 0.000 0.439 295 G N 0.022 108.868 108.800 0.077 0.000 2.418 295 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 295 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 295 G C 1.394 176.271 174.900 -0.039 0.000 1.158 295 G CA 1.023 46.123 45.100 0.001 0.000 0.771 295 G HN 0.473 nan 8.290 nan 0.000 0.545 296 Y N 1.164 121.364 120.300 -0.167 0.000 2.114 296 Y HA -0.063 4.487 4.550 -0.000 0.000 0.284 296 Y C 2.587 178.441 175.900 -0.076 0.000 1.143 296 Y CA 1.526 59.468 58.100 -0.262 0.000 1.135 296 Y CB -0.304 37.811 38.460 -0.575 0.000 0.980 296 Y HN 0.107 nan 8.280 nan 0.000 0.499 297 L N -0.555 120.719 121.223 0.085 0.000 2.079 297 L HA -0.301 4.039 4.340 -0.000 0.000 0.210 297 L C 2.530 179.329 176.870 -0.118 0.000 1.081 297 L CA 1.208 56.034 54.840 -0.025 0.000 0.752 297 L CB -0.592 41.482 42.059 0.025 0.000 0.896 297 L HN 0.343 nan 8.230 nan 0.000 0.433 298 M N -0.114 119.435 119.600 -0.085 0.000 2.080 298 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 298 M C 2.258 178.483 176.300 -0.125 0.000 1.068 298 M CA 1.819 57.067 55.300 -0.087 0.000 1.109 298 M CB -0.937 31.629 32.600 -0.056 0.000 1.342 298 M HN 0.222 nan 8.290 nan 0.000 0.405 299 K N -0.516 119.779 120.400 -0.174 0.000 2.147 299 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 299 K C 2.033 178.498 176.600 -0.225 0.000 1.049 299 K CA 0.808 56.978 56.287 -0.195 0.000 0.936 299 K CB -0.193 32.172 32.500 -0.225 0.000 0.722 299 K HN 0.306 nan 8.250 nan 0.000 0.446 300 R N 0.777 121.094 120.500 -0.305 0.000 2.153 300 R HA 0.055 4.395 4.340 -0.000 0.000 0.218 300 R C 2.155 178.369 176.300 -0.143 0.000 1.072 300 R CA 0.690 56.639 56.100 -0.252 0.000 0.990 300 R CB -0.217 29.885 30.300 -0.329 0.000 0.889 300 R HN 0.250 nan 8.270 nan 0.000 0.452 301 L N 0.892 122.039 121.223 -0.126 0.000 2.492 301 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 301 L C 1.092 177.918 176.870 -0.074 0.000 1.132 301 L CA -0.073 54.714 54.840 -0.089 0.000 0.850 301 L CB 0.012 42.024 42.059 -0.078 0.000 0.966 301 L HN -0.120 nan 8.230 nan 0.000 0.454 302 V N 1.680 121.547 119.914 -0.078 0.000 2.485 302 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 302 V C 1.225 177.287 176.094 -0.053 0.000 1.022 302 V CA 0.665 62.929 62.300 -0.061 0.000 1.067 302 V CB 0.125 31.912 31.823 -0.060 0.000 0.967 302 V HN 0.617 nan 8.190 nan 0.000 0.479 303 G N 4.362 113.135 108.800 -0.045 0.000 2.198 303 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 303 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 303 G C 0.228 175.101 174.900 -0.044 0.000 1.025 303 G CA 0.508 45.583 45.100 -0.040 0.000 0.769 303 G HN 1.916 nan 8.290 nan 0.000 0.507 304 S N -0.500 115.170 115.700 -0.049 0.000 2.585 304 S HA 0.816 5.286 4.470 -0.000 0.000 0.277 304 S C 0.466 175.034 174.600 -0.054 0.000 1.241 304 S CA -0.913 57.255 58.200 -0.054 0.000 1.041 304 S CB 2.214 65.379 63.200 -0.059 0.000 0.987 304 S HN 0.397 nan 8.310 nan 0.000 0.512 305 R N 0.955 121.416 120.500 -0.064 0.000 2.500 305 R HA 0.668 5.008 4.340 -0.000 0.000 0.277 305 R C 0.398 176.645 176.300 -0.088 0.000 1.026 305 R CA -0.407 55.649 56.100 -0.073 0.000 1.058 305 R CB 1.361 31.612 30.300 -0.081 0.000 1.078 305 R HN 0.856 nan 8.270 nan 0.000 0.509 306 T N -0.104 114.395 114.554 -0.093 0.000 2.693 306 T HA 0.514 4.864 4.350 -0.000 0.000 0.278 306 T C -0.249 174.356 174.700 -0.158 0.000 0.994 306 T CA -0.721 61.313 62.100 -0.111 0.000 1.033 306 T CB 0.817 69.643 68.868 -0.069 0.000 1.342 306 T HN 0.305 nan 8.240 nan 0.000 0.538 307 L N 2.703 123.805 121.223 -0.201 0.000 2.461 307 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 307 L C -1.841 174.931 176.870 -0.164 0.000 1.197 307 L CA -1.669 52.977 54.840 -0.324 0.000 0.836 307 L CB 0.400 42.198 42.059 -0.436 0.000 1.105 307 L HN 0.573 nan 8.230 nan 0.000 0.477 308 P HA -0.055 nan 4.420 nan 0.000 0.266 308 P C -0.755 176.610 177.300 0.109 0.000 1.186 308 P CA -0.273 62.856 63.100 0.049 0.000 0.767 308 P CB 0.183 31.996 31.700 0.188 0.000 0.820 309 V N 0.303 120.277 119.914 0.099 0.000 2.584 309 V HA 0.173 4.293 4.120 -0.000 0.000 0.303 309 V C 1.437 177.624 176.094 0.154 0.000 1.035 309 V CA 1.371 63.742 62.300 0.118 0.000 1.172 309 V CB -1.572 30.301 31.823 0.083 0.000 0.896 309 V HN 0.975 nan 8.190 nan 0.000 0.486 310 D N 2.242 122.747 120.400 0.175 0.000 2.907 310 D HA -0.288 4.352 4.640 -0.000 0.000 0.226 310 D C 0.665 177.078 176.300 0.189 0.000 1.141 310 D CA 1.142 55.242 54.000 0.165 0.000 0.779 310 D CB -2.049 38.817 40.800 0.110 0.000 1.095 310 D HN 0.813 nan 8.370 nan 0.000 0.430 311 F N -0.186 119.814 119.950 0.083 0.000 2.084 311 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 311 F C 2.311 178.164 175.800 0.088 0.000 1.111 311 F CA 2.490 60.535 58.000 0.075 0.000 1.224 311 F CB -0.076 38.959 39.000 0.059 0.000 0.991 311 F HN 0.559 nan 8.300 nan 0.000 0.471 312 H N 0.087 119.243 119.070 0.144 0.000 2.462 312 H HA -0.041 4.515 4.556 -0.000 0.000 0.292 312 H C 2.289 177.604 175.328 -0.021 0.000 1.049 312 H CA 1.711 57.765 56.048 0.010 0.000 1.334 312 H CB -0.053 29.753 29.762 0.073 0.000 1.404 312 H HN 0.349 nan 8.280 nan 0.000 0.544 313 I N 0.769 121.400 120.570 0.103 0.000 2.163 313 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 313 I C 2.424 178.520 176.117 -0.036 0.000 1.081 313 I CA 1.249 62.582 61.300 0.055 0.000 1.353 313 I CB -0.099 37.959 38.000 0.096 0.000 1.054 313 I HN 0.110 nan 8.210 nan 0.000 0.407 314 K N 0.070 120.444 120.400 -0.043 0.000 2.209 314 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 314 K C 2.106 178.614 176.600 -0.154 0.000 1.048 314 K CA 1.254 57.496 56.287 -0.073 0.000 0.940 314 K CB -0.117 32.359 32.500 -0.040 0.000 0.729 314 K HN 0.365 nan 8.250 nan 0.000 0.451 315 M N 0.883 120.320 119.600 -0.271 0.000 2.123 315 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 315 M C 2.178 178.301 176.300 -0.295 0.000 1.069 315 M CA 1.498 56.601 55.300 -0.328 0.000 1.133 315 M CB 0.026 32.332 32.600 -0.490 0.000 1.356 315 M HN 0.100 nan 8.290 nan 0.000 0.415 316 V N -1.398 118.326 119.914 -0.316 0.000 2.626 316 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 316 V C 1.650 177.645 176.094 -0.164 0.000 1.067 316 V CA 1.861 64.027 62.300 -0.224 0.000 1.081 316 V CB -0.835 30.903 31.823 -0.142 0.000 0.686 316 V HN 0.385 nan 8.190 nan 0.000 0.468 317 E N 2.171 122.291 120.200 -0.132 0.000 2.051 317 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 317 E C 2.501 179.021 176.600 -0.132 0.000 0.991 317 E CA 2.006 58.345 56.400 -0.103 0.000 0.799 317 E CB -0.600 29.064 29.700 -0.059 0.000 0.748 317 E HN 0.924 nan 8.360 nan 0.000 0.449 318 S N -0.547 115.074 115.700 -0.132 0.000 2.474 318 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 318 S C 1.652 176.071 174.600 -0.303 0.000 0.997 318 S CA 0.782 58.908 58.200 -0.123 0.000 0.949 318 S CB -0.160 63.016 63.200 -0.041 0.000 0.766 318 S HN 0.173 nan 8.310 nan 0.000 0.517 319 M N 1.120 120.484 119.600 -0.393 0.000 2.419 319 M HA 0.233 4.713 4.480 -0.000 0.000 0.252 319 M C 0.663 176.462 176.300 -0.834 0.000 1.143 319 M CA 0.044 54.915 55.300 -0.715 0.000 0.985 319 M CB 0.078 32.507 32.600 -0.285 0.000 1.489 319 M HN 0.364 nan 8.290 nan 0.000 0.484 320 K N 1.009 121.088 120.400 -0.535 0.000 2.284 320 K HA 0.330 4.650 4.320 -0.000 0.000 0.287 320 K C -1.226 175.157 176.600 -0.362 0.000 1.081 320 K CA -0.058 56.032 56.287 -0.328 0.000 0.910 320 K CB -0.582 31.830 32.500 -0.146 0.000 1.088 320 K HN 0.161 nan 8.250 nan 0.000 0.478 321 Y N 2.706 123.031 120.300 0.041 0.000 2.310 321 Y HA 0.250 4.799 4.550 -0.000 0.000 0.326 321 Y C -0.593 175.330 175.900 0.037 0.000 1.151 321 Y CA -1.996 56.141 58.100 0.062 0.000 1.195 321 Y CB 1.512 40.023 38.460 0.084 0.000 1.210 321 Y HN 0.551 nan 8.280 nan 0.000 0.483 322 P HA -0.141 nan 4.420 nan 0.000 0.218 322 P C -0.270 176.942 177.300 -0.147 0.000 1.149 322 P CA 1.059 64.139 63.100 -0.034 0.000 0.817 322 P CB 0.195 31.818 31.700 -0.129 0.000 0.785 323 F N 1.212 121.170 119.950 0.014 0.000 2.438 323 F HA 0.277 4.804 4.527 -0.000 0.000 0.356 323 F C 1.421 177.213 175.800 -0.013 0.000 1.099 323 F CA 0.013 57.980 58.000 -0.056 0.000 1.185 323 F CB 0.583 39.507 39.000 -0.126 0.000 1.115 323 F HN -0.283 nan 8.300 nan 0.000 0.526 324 R N 1.408 121.994 120.500 0.143 0.000 2.803 324 R HA 0.289 4.629 4.340 -0.000 0.000 0.276 324 R C -0.701 175.637 176.300 0.064 0.000 0.978 324 R CA -1.256 54.896 56.100 0.088 0.000 0.939 324 R CB 1.591 31.921 30.300 0.051 0.000 1.179 324 R HN 0.605 nan 8.270 nan 0.000 0.472 325 Q N 0.621 120.441 119.800 0.033 0.000 2.304 325 Q HA -0.016 4.324 4.340 -0.000 0.000 0.315 325 Q C 0.481 176.489 176.000 0.013 0.000 1.075 325 Q CA 1.845 57.652 55.803 0.006 0.000 0.988 325 Q CB 0.252 28.988 28.738 -0.004 0.000 1.146 325 Q HN 0.882 nan 8.270 nan 0.000 0.383 326 G N 3.082 111.885 108.800 0.006 0.000 2.213 326 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 326 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 326 G C 0.111 175.028 174.900 0.028 0.000 0.992 326 G CA 0.094 45.202 45.100 0.012 0.000 0.632 326 G HN 0.588 nan 8.290 nan 0.000 0.511 327 M N 1.744 121.373 119.600 0.048 0.000 2.200 327 M HA 0.543 5.023 4.480 -0.000 0.000 0.355 327 M C 0.939 177.293 176.300 0.089 0.000 1.283 327 M CA 0.282 55.629 55.300 0.077 0.000 1.124 327 M CB 0.677 33.349 32.600 0.120 0.000 1.625 327 M HN 0.495 nan 8.290 nan 0.000 0.463 328 R N 4.828 125.384 120.500 0.093 0.000 2.404 328 R HA 0.885 5.225 4.340 -0.000 0.000 0.291 328 R C -0.907 175.484 176.300 0.151 0.000 1.025 328 R CA -0.554 55.603 56.100 0.095 0.000 0.991 328 R CB 0.461 30.803 30.300 0.069 0.000 1.053 328 R HN 0.885 nan 8.270 nan 0.000 0.479 329 L N -2.673 118.635 121.223 0.143 0.000 2.654 329 L HA 0.735 5.075 4.340 -0.000 0.000 0.257 329 L C -0.843 176.090 176.870 0.106 0.000 1.093 329 L CA -1.147 53.803 54.840 0.183 0.000 0.903 329 L CB 2.128 44.374 42.059 0.311 0.000 1.520 329 L HN 0.667 nan 8.230 nan 0.000 0.402 330 E N 0.605 120.851 120.200 0.076 0.000 2.166 330 E HA 0.614 4.964 4.350 -0.000 0.000 0.275 330 E C -1.432 175.174 176.600 0.010 0.000 0.941 330 E CA -0.657 55.770 56.400 0.045 0.000 0.784 330 E CB 3.126 32.861 29.700 0.058 0.000 1.115 330 E HN 0.405 nan 8.360 nan 0.000 0.399 331 V N 3.900 123.811 119.914 -0.005 0.000 2.709 331 V HA 0.299 4.419 4.120 -0.000 0.000 0.308 331 V C -0.403 175.623 176.094 -0.114 0.000 1.062 331 V CA -0.858 61.404 62.300 -0.062 0.000 0.901 331 V CB 2.026 33.833 31.823 -0.025 0.000 1.003 331 V HN 0.545 nan 8.190 nan 0.000 0.425 332 V N 4.221 124.045 119.914 -0.149 0.000 2.788 332 V HA 0.275 4.395 4.120 -0.000 0.000 0.307 332 V C 0.177 176.159 176.094 -0.187 0.000 1.069 332 V CA 0.092 62.311 62.300 -0.134 0.000 1.173 332 V CB 1.250 33.025 31.823 -0.080 0.000 0.925 332 V HN 1.006 nan 8.190 nan 0.000 0.492 333 D N 4.316 124.635 120.400 -0.134 0.000 2.316 333 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 333 D C 1.021 177.247 176.300 -0.123 0.000 1.171 333 D CA 0.416 54.304 54.000 -0.187 0.000 0.856 333 D CB 1.738 42.441 40.800 -0.160 0.000 1.090 333 D HN 0.910 nan 8.370 nan 0.000 0.476 334 K N 2.173 122.482 120.400 -0.151 0.000 2.152 334 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 334 K C 1.931 178.523 176.600 -0.013 0.000 1.048 334 K CA 1.928 58.187 56.287 -0.047 0.000 0.933 334 K CB -0.865 31.640 32.500 0.009 0.000 0.721 334 K HN 0.584 nan 8.250 nan 0.000 0.447 335 S N -1.260 114.411 115.700 -0.049 0.000 2.496 335 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 335 S C 0.967 175.549 174.600 -0.031 0.000 0.996 335 S CA 0.736 58.914 58.200 -0.036 0.000 0.927 335 S CB 0.198 63.362 63.200 -0.060 0.000 0.774 335 S HN 0.623 nan 8.310 nan 0.000 0.524 336 Q N 0.917 120.698 119.800 -0.033 0.000 3.258 336 Q HA 0.283 4.622 4.340 -0.000 0.000 0.214 336 Q C 0.103 176.117 176.000 0.023 0.000 0.873 336 Q CA -0.262 55.532 55.803 -0.015 0.000 0.752 336 Q CB 1.530 30.241 28.738 -0.044 0.000 1.396 336 Q HN 0.305 nan 8.270 nan 0.000 0.463 337 V N -0.574 119.391 119.914 0.085 0.000 3.444 337 V HA -0.035 4.085 4.120 -0.000 0.000 0.271 337 V C 1.291 177.496 176.094 0.185 0.000 1.188 337 V CA 1.571 63.978 62.300 0.179 0.000 1.168 337 V CB -0.275 31.764 31.823 0.360 0.000 0.810 337 V HN 0.578 nan 8.190 nan 0.000 0.500 338 S N 0.709 116.474 115.700 0.109 0.000 2.558 338 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 338 S C 0.869 175.493 174.600 0.041 0.000 0.975 338 S CA -0.191 58.033 58.200 0.039 0.000 0.912 338 S CB -0.270 62.895 63.200 -0.060 0.000 0.776 338 S HN 0.925 nan 8.310 nan 0.000 0.526 339 R N 0.578 121.170 120.500 0.153 0.000 2.888 339 R HA 0.677 5.017 4.340 -0.000 0.000 0.266 339 R C -0.428 175.959 176.300 0.145 0.000 1.020 339 R CA -0.654 55.567 56.100 0.202 0.000 0.963 339 R CB 0.790 31.113 30.300 0.038 0.000 1.197 339 R HN 0.100 nan 8.270 nan 0.000 0.481 340 T N -1.370 113.207 114.554 0.038 0.000 2.893 340 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 340 T C -0.175 174.495 174.700 -0.049 0.000 0.991 340 T CA -0.968 61.094 62.100 -0.064 0.000 0.950 340 T CB 1.329 70.135 68.868 -0.103 0.000 1.223 340 T HN 0.806 nan 8.240 nan 0.000 0.585 341 R N -0.288 120.180 120.500 -0.053 0.000 2.629 341 R HA 0.449 4.789 4.340 -0.000 0.000 0.266 341 R C -1.188 175.117 176.300 0.008 0.000 1.051 341 R CA -0.883 55.181 56.100 -0.060 0.000 0.895 341 R CB 1.423 31.622 30.300 -0.168 0.000 1.246 341 R HN 0.551 nan 8.270 nan 0.000 0.459 342 M N 2.318 121.938 119.600 0.032 0.000 2.217 342 M HA 0.495 4.975 4.480 -0.000 0.000 0.354 342 M C -0.261 176.126 176.300 0.145 0.000 1.225 342 M CA -0.075 55.268 55.300 0.073 0.000 1.137 342 M CB 1.069 33.702 32.600 0.055 0.000 1.576 342 M HN 0.770 nan 8.290 nan 0.000 0.461 343 A N 3.239 126.131 122.820 0.120 0.000 2.515 343 A HA 0.794 5.114 4.320 -0.000 0.000 0.298 343 A C -1.118 176.491 177.584 0.042 0.000 1.059 343 A CA -0.703 51.395 52.037 0.102 0.000 0.698 343 A CB 1.488 20.544 19.000 0.094 0.000 1.289 343 A HN 0.534 nan 8.150 nan 0.000 0.404 344 V N 1.345 121.255 119.914 -0.006 0.000 2.483 344 V HA 0.391 4.510 4.120 -0.000 0.000 0.295 344 V C 0.278 176.334 176.094 -0.063 0.000 1.035 344 V CA -0.754 61.538 62.300 -0.014 0.000 0.896 344 V CB 1.557 33.373 31.823 -0.012 0.000 0.986 344 V HN 0.662 nan 8.190 nan 0.000 0.447 345 V N 3.468 123.353 119.914 -0.048 0.000 2.529 345 V HA 0.041 4.160 4.120 -0.000 0.000 0.292 345 V C 0.919 176.948 176.094 -0.109 0.000 1.028 345 V CA 0.694 62.936 62.300 -0.096 0.000 1.074 345 V CB 1.014 32.813 31.823 -0.040 0.000 0.958 345 V HN 1.127 nan 8.190 nan 0.000 0.481 346 D N 2.898 123.188 120.400 -0.182 0.000 2.615 346 D HA 0.064 4.704 4.640 -0.000 0.000 0.259 346 D C 0.528 176.740 176.300 -0.146 0.000 0.999 346 D CA 0.655 54.556 54.000 -0.165 0.000 0.938 346 D CB 0.635 41.310 40.800 -0.210 0.000 1.121 346 D HN 0.582 nan 8.370 nan 0.000 0.487 347 T N 0.348 114.775 114.554 -0.212 0.000 2.881 347 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 347 T C -1.146 173.486 174.700 -0.113 0.000 1.000 347 T CA -0.615 61.406 62.100 -0.132 0.000 0.978 347 T CB 2.253 71.043 68.868 -0.129 0.000 0.997 347 T HN -0.189 nan 8.240 nan 0.000 0.443 348 V N 4.626 124.529 119.914 -0.019 0.000 2.384 348 V HA 0.620 4.740 4.120 -0.000 0.000 0.287 348 V C -0.361 175.766 176.094 0.055 0.000 1.020 348 V CA -0.734 61.560 62.300 -0.009 0.000 0.850 348 V CB 1.388 33.228 31.823 0.028 0.000 0.987 348 V HN 0.817 nan 8.190 nan 0.000 0.436 349 I N 3.967 124.571 120.570 0.057 0.000 2.529 349 I HA 0.596 4.766 4.170 -0.000 0.000 0.284 349 I C 0.784 176.903 176.117 0.004 0.000 1.088 349 I CA 0.025 61.382 61.300 0.094 0.000 1.062 349 I CB 1.300 39.435 38.000 0.226 0.000 1.218 349 I HN 0.829 nan 8.210 nan 0.000 0.442 350 G N 4.673 113.460 108.800 -0.023 0.000 2.249 350 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.273 350 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.273 350 G C 1.054 175.886 174.900 -0.114 0.000 1.036 350 G CA 0.475 45.594 45.100 0.032 0.000 0.824 350 G HN 1.976 nan 8.290 nan 0.000 0.504 351 G N -1.664 106.555 108.800 -0.969 0.000 2.205 351 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 351 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 351 G C 0.536 175.030 174.900 -0.678 0.000 0.980 351 G CA 0.889 45.403 45.100 -0.976 0.000 0.632 351 G HN 1.016 nan 8.290 nan 0.000 0.533 352 R N -0.006 120.338 120.500 -0.259 0.000 2.390 352 R HA 0.610 4.950 4.340 -0.000 0.000 0.291 352 R C 0.138 176.398 176.300 -0.066 0.000 1.070 352 R CA -0.260 55.797 56.100 -0.072 0.000 1.014 352 R CB 0.759 31.136 30.300 0.127 0.000 1.007 352 R HN 0.271 nan 8.270 nan 0.000 0.466 353 L N 2.770 123.910 121.223 -0.140 0.000 2.317 353 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 353 L C 0.363 176.952 176.870 -0.469 0.000 1.024 353 L CA -0.744 53.927 54.840 -0.281 0.000 0.810 353 L CB 1.657 43.492 42.059 -0.373 0.000 1.240 353 L HN 0.390 nan 8.230 nan 0.000 0.427 354 R N 3.456 123.482 120.500 -0.790 0.000 2.229 354 R HA 0.617 4.957 4.340 -0.000 0.000 0.328 354 R C -1.255 174.665 176.300 -0.634 0.000 1.009 354 R CA -0.507 54.867 56.100 -1.209 0.000 0.864 354 R CB 0.781 30.151 30.300 -1.550 0.000 1.085 354 R HN 0.583 nan 8.270 nan 0.000 0.453 355 L N 5.557 126.469 121.223 -0.518 0.000 2.331 355 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 355 L C -0.546 176.081 176.870 -0.406 0.000 1.022 355 L CA -0.980 53.661 54.840 -0.332 0.000 0.812 355 L CB 1.678 43.648 42.059 -0.149 0.000 1.257 355 L HN 0.446 nan 8.230 nan 0.000 0.435 356 L N 1.811 122.833 121.223 -0.335 0.000 2.385 356 L HA 0.465 4.804 4.340 -0.000 0.000 0.273 356 L C -1.131 175.599 176.870 -0.234 0.000 0.990 356 L CA -0.809 53.830 54.840 -0.336 0.000 0.821 356 L CB 1.705 43.657 42.059 -0.179 0.000 1.279 356 L HN 0.343 nan 8.230 nan 0.000 0.412 357 Y N 0.971 121.264 120.300 -0.011 0.000 2.359 357 Y HA 0.064 4.614 4.550 -0.000 0.000 0.330 357 Y C 1.454 177.348 175.900 -0.010 0.000 1.143 357 Y CA -0.317 57.776 58.100 -0.011 0.000 1.318 357 Y CB 0.466 38.919 38.460 -0.013 0.000 1.234 357 Y HN 0.616 nan 8.280 nan 0.000 0.522 358 E N 0.792 121.083 120.200 0.151 0.000 2.130 358 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 358 E C -0.297 176.345 176.600 0.071 0.000 0.998 358 E CA 1.888 58.336 56.400 0.080 0.000 0.806 358 E CB 0.142 29.878 29.700 0.059 0.000 0.738 358 E HN 0.836 nan 8.360 nan 0.000 0.459 364 D N 1.083 121.526 120.400 0.072 0.000 2.302 364 D HA 0.502 5.142 4.640 -0.000 0.000 0.248 364 D C -0.649 175.663 176.300 0.019 0.000 1.094 364 D CA 0.530 54.598 54.000 0.114 0.000 0.897 364 D CB 1.551 42.479 40.800 0.213 0.000 1.200 364 D HN 0.597 nan 8.370 nan 0.000 0.429 365 D N 0.617 121.018 120.400 0.001 0.000 2.643 365 D HA 0.449 5.089 4.640 -0.000 0.000 0.283 365 D C -1.733 174.555 176.300 -0.019 0.000 1.242 365 D CA -0.727 53.160 54.000 -0.189 0.000 0.863 365 D CB 0.278 40.968 40.800 -0.184 0.000 1.382 365 D HN 0.227 nan 8.370 nan 0.000 0.444 366 F N -0.024 119.721 119.950 -0.342 0.000 2.573 366 F HA 0.615 5.142 4.527 -0.000 0.000 0.316 366 F C -2.007 173.677 175.800 -0.192 0.000 1.148 366 F CA -0.879 57.034 58.000 -0.145 0.000 0.940 366 F CB 1.434 40.385 39.000 -0.083 0.000 1.214 366 F HN 0.378 nan 8.300 nan 0.000 0.448 367 W N 6.394 127.193 121.300 -0.836 0.000 2.478 367 W HA 0.625 5.285 4.660 -0.000 0.000 0.318 367 W C -0.510 175.479 176.519 -0.882 0.000 1.062 367 W CA -0.299 56.676 57.345 -0.616 0.000 1.210 367 W CB 1.618 30.888 29.460 -0.317 0.000 1.325 367 W HN 0.864 nan 8.180 nan 0.000 0.496 368 C N 0.319 119.448 119.300 -0.285 0.000 3.336 368 C HA 0.529 4.989 4.460 -0.000 0.000 0.339 368 C C -0.544 174.425 174.990 -0.034 0.000 1.468 368 C CA -0.996 57.931 59.018 -0.152 0.000 1.287 368 C CB 1.594 29.302 27.740 -0.053 0.000 1.682 368 C HN 0.753 nan 8.230 nan 0.000 0.451 369 H N 1.367 120.391 119.070 -0.076 0.000 2.482 369 H HA 0.329 4.885 4.556 0.000 0.000 0.344 369 H C 1.257 176.519 175.328 -0.109 0.000 1.151 369 H CA 0.324 56.317 56.048 -0.092 0.000 1.300 369 H CB 1.746 31.447 29.762 -0.103 0.000 1.494 369 H HN 0.959 nan 8.280 nan 0.000 0.542 370 M N 1.140 120.377 119.600 -0.603 0.000 2.346 370 M HA -0.116 4.363 4.480 -0.000 0.000 0.263 370 M C 0.226 176.671 176.300 0.242 0.000 1.064 370 M CA 1.365 56.464 55.300 -0.334 0.000 1.083 370 M CB -0.119 32.339 32.600 -0.236 0.000 1.399 370 M HN 0.340 nan 8.290 nan 0.000 0.435 371 W N 1.640 123.093 121.300 0.255 0.000 3.290 371 W HA 0.406 5.066 4.660 -0.000 0.000 0.287 371 W C 0.879 177.459 176.519 0.102 0.000 1.288 371 W CA -1.144 56.332 57.345 0.219 0.000 1.725 371 W CB -0.947 28.650 29.460 0.228 0.000 1.103 371 W HN 0.161 nan 8.180 nan 0.000 0.670 372 S N 3.014 118.877 115.700 0.272 0.000 2.563 372 S HA -0.008 4.462 4.470 -0.000 0.000 0.294 372 S C -0.655 173.991 174.600 0.077 0.000 1.279 372 S CA -0.655 57.636 58.200 0.152 0.000 1.069 372 S CB 0.950 64.221 63.200 0.118 0.000 0.828 372 S HN -0.059 nan 8.310 nan 0.000 0.497 373 P HA -0.001 nan 4.420 nan 0.000 0.239 373 P C 0.800 178.020 177.300 -0.133 0.000 1.184 373 P CA 0.638 63.752 63.100 0.023 0.000 0.760 373 P CB -0.013 31.785 31.700 0.163 0.000 0.884 374 L N -0.787 120.389 121.223 -0.078 0.000 2.492 374 L HA 0.126 4.466 4.340 -0.000 0.000 0.223 374 L C 1.515 178.184 176.870 -0.335 0.000 1.132 374 L CA 0.181 54.953 54.840 -0.113 0.000 0.850 374 L CB -0.511 41.611 42.059 0.106 0.000 0.966 374 L HN -0.018 nan 8.230 nan 0.000 0.454 375 I N -3.816 116.477 120.570 -0.462 0.000 2.750 375 I HA 0.551 4.721 4.170 -0.000 0.000 0.308 375 I C -0.518 175.086 176.117 -0.854 0.000 1.016 375 I CA -0.544 60.515 61.300 -0.403 0.000 1.098 375 I CB 1.771 39.739 38.000 -0.054 0.000 1.279 375 I HN -0.130 nan 8.210 nan 0.000 0.454 376 H N 1.439 120.344 119.070 -0.276 0.000 3.064 376 H HA 0.423 4.979 4.556 -0.000 0.000 0.352 376 H C -2.827 172.035 175.328 -0.776 0.000 1.260 376 H CA -1.330 54.239 56.048 -0.798 0.000 1.160 376 H CB 2.269 31.446 29.762 -0.974 0.000 1.879 376 H HN 0.447 nan 8.280 nan 0.000 0.544 377 P HA 0.019 nan 4.420 nan 0.000 0.274 377 P C 0.218 177.456 177.300 -0.103 0.000 1.237 377 P CA -0.446 62.346 63.100 -0.514 0.000 0.793 377 P CB 1.032 32.445 31.700 -0.479 0.000 0.977 378 V N -0.679 119.238 119.914 0.005 0.000 2.585 378 V HA 0.447 4.567 4.120 -0.000 0.000 0.296 378 V C 1.273 177.386 176.094 0.031 0.000 1.035 378 V CA 0.984 63.305 62.300 0.035 0.000 1.084 378 V CB -0.521 31.329 31.823 0.045 0.000 0.953 378 V HN 1.020 nan 8.190 nan 0.000 0.483 379 G N 3.415 112.235 108.800 0.033 0.000 2.213 379 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.236 379 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.236 379 G C 0.401 175.310 174.900 0.014 0.000 0.991 379 G CA 0.781 45.889 45.100 0.013 0.000 0.629 379 G HN 1.393 nan 8.290 nan 0.000 0.517 380 W N 1.988 123.196 121.300 -0.153 0.000 2.353 380 W HA -0.002 4.658 4.660 -0.000 0.000 0.319 380 W C 2.539 178.918 176.519 -0.233 0.000 1.207 380 W CA 3.042 60.256 57.345 -0.219 0.000 1.291 380 W CB -0.559 28.715 29.460 -0.310 0.000 1.159 380 W HN 0.228 nan 8.180 nan 0.000 0.478 381 S N 0.105 115.716 115.700 -0.147 0.000 2.365 381 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 381 S C 1.897 176.300 174.600 -0.328 0.000 1.039 381 S CA 1.829 59.824 58.200 -0.343 0.000 1.033 381 S CB -0.721 62.436 63.200 -0.072 0.000 0.887 381 S HN 0.257 nan 8.310 nan 0.000 0.447 382 R N 0.590 120.971 120.500 -0.199 0.000 2.092 382 R HA 0.136 4.476 4.340 -0.000 0.000 0.231 382 R C 2.436 178.617 176.300 -0.198 0.000 1.119 382 R CA 1.329 57.334 56.100 -0.158 0.000 0.970 382 R CB -0.756 29.488 30.300 -0.094 0.000 0.864 382 R HN 0.517 nan 8.270 nan 0.000 0.440 383 R N 0.453 120.806 120.500 -0.244 0.000 2.073 383 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 383 R C 2.258 178.366 176.300 -0.319 0.000 1.134 383 R CA 2.053 58.008 56.100 -0.241 0.000 0.952 383 R CB -0.265 29.906 30.300 -0.215 0.000 0.850 383 R HN 0.427 nan 8.270 nan 0.000 0.433 384 V N -3.539 116.042 119.914 -0.555 0.000 3.506 384 V HA 0.366 4.486 4.120 -0.000 0.000 0.263 384 V C 0.985 176.856 176.094 -0.371 0.000 1.203 384 V CA 0.802 62.777 62.300 -0.542 0.000 1.133 384 V CB 0.362 31.625 31.823 -0.934 0.000 0.802 384 V HN 0.489 nan 8.190 nan 0.000 0.459 385 G N -0.044 108.563 108.800 -0.322 0.000 2.131 385 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.223 385 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.223 385 G C 0.060 174.844 174.900 -0.194 0.000 0.990 385 G CA 0.293 45.271 45.100 -0.203 0.000 0.671 385 G HN 0.855 nan 8.290 nan 0.000 0.521 386 H N 1.126 119.963 119.070 -0.388 0.000 2.646 386 H HA 0.477 5.033 4.556 -0.000 0.000 0.325 386 H C 1.239 176.461 175.328 -0.177 0.000 1.075 386 H CA 0.638 56.513 56.048 -0.289 0.000 1.421 386 H CB 0.832 30.349 29.762 -0.409 0.000 1.461 386 H HN 0.419 nan 8.280 nan 0.000 0.525 387 G N 5.245 114.028 108.800 -0.029 0.000 2.225 387 G HA2 0.172 4.132 3.960 -0.000 0.000 0.245 387 G HA3 0.172 4.132 3.960 -0.000 0.000 0.245 387 G C -0.080 174.924 174.900 0.173 0.000 1.249 387 G CA -0.189 44.932 45.100 0.036 0.000 0.919 387 G HN 0.688 nan 8.290 nan 0.000 0.486 388 I N 1.580 122.180 120.570 0.049 0.000 2.545 388 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 388 I C 1.269 177.378 176.117 -0.013 0.000 1.040 388 I CA -1.184 60.129 61.300 0.021 0.000 1.068 388 I CB 1.782 39.783 38.000 0.001 0.000 1.251 388 I HN 0.643 nan 8.210 nan 0.000 0.424 389 K N 6.359 126.743 120.400 -0.027 0.000 2.089 389 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 389 K C 0.350 176.930 176.600 -0.033 0.000 1.048 389 K CA 2.167 58.429 56.287 -0.042 0.000 0.926 389 K CB 0.101 32.565 32.500 -0.061 0.000 0.714 389 K HN 0.729 nan 8.250 nan 0.000 0.448 409 D N 2.247 122.673 120.400 0.044 0.000 2.308 409 D HA 0.523 5.163 4.640 -0.000 0.000 0.251 409 D C 0.550 176.892 176.300 0.071 0.000 1.127 409 D CA 0.552 54.591 54.000 0.065 0.000 0.876 409 D CB 1.882 42.717 40.800 0.057 0.000 1.176 409 D HN 1.086 nan 8.370 nan 0.000 0.446 410 A N 2.085 124.986 122.820 0.135 0.000 2.454 410 A HA 0.360 4.679 4.320 -0.000 0.000 0.260 410 A C 0.578 178.270 177.584 0.180 0.000 1.106 410 A CA -0.634 51.483 52.037 0.134 0.000 0.780 410 A CB 0.071 19.236 19.000 0.275 0.000 1.044 410 A HN 0.428 nan 8.150 nan 0.000 0.498 411 V N 1.539 121.432 119.914 -0.035 0.000 2.775 411 V HA 0.245 4.365 4.120 -0.000 0.000 0.299 411 V C -1.688 174.395 176.094 -0.019 0.000 1.062 411 V CA -1.422 60.818 62.300 -0.100 0.000 1.063 411 V CB 0.430 32.062 31.823 -0.320 0.000 0.994 411 V HN 0.706 nan 8.190 nan 0.000 0.483 412 P HA -0.215 nan 4.420 nan 0.000 0.218 412 P C 1.269 178.707 177.300 0.229 0.000 1.152 412 P CA 2.335 65.512 63.100 0.128 0.000 0.857 412 P CB -0.231 31.534 31.700 0.109 0.000 0.787 413 Y N -3.054 117.345 120.300 0.165 0.000 2.583 413 Y HA 0.095 4.645 4.550 -0.000 0.000 0.293 413 Y C 1.602 177.534 175.900 0.053 0.000 1.157 413 Y CA 0.140 58.301 58.100 0.102 0.000 1.315 413 Y CB -1.383 37.105 38.460 0.047 0.000 1.021 413 Y HN -0.184 nan 8.280 nan 0.000 0.536 414 L N -0.103 120.992 121.223 -0.213 0.000 2.291 414 L HA 0.060 4.400 4.340 -0.000 0.000 0.214 414 L C -0.020 176.689 176.870 -0.269 0.000 1.120 414 L CA 0.350 54.908 54.840 -0.469 0.000 0.799 414 L CB -1.013 40.351 42.059 -1.158 0.000 0.925 414 L HN 0.148 nan 8.230 nan 0.000 0.446 415 F N -0.463 119.519 119.950 0.053 0.000 2.399 415 F HA 0.352 4.879 4.527 -0.000 0.000 0.334 415 F C 0.945 176.772 175.800 0.045 0.000 1.097 415 F CA -1.238 56.848 58.000 0.142 0.000 1.076 415 F CB 0.527 39.575 39.000 0.080 0.000 1.162 415 F HN -0.349 nan 8.300 nan 0.000 0.495 416 K N 3.825 124.311 120.400 0.143 0.000 2.472 416 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 416 K C -0.477 176.111 176.600 -0.020 0.000 1.028 416 K CA 0.136 56.359 56.287 -0.106 0.000 1.045 416 K CB 0.135 32.482 32.500 -0.255 0.000 0.902 416 K HN 0.331 nan 8.250 nan 0.000 0.478 417 K N 3.051 123.420 120.400 -0.052 0.000 2.144 417 K HA 0.227 4.547 4.320 -0.000 0.000 0.270 417 K C -0.047 176.498 176.600 -0.091 0.000 1.005 417 K CA -0.766 55.503 56.287 -0.030 0.000 0.932 417 K CB 1.001 33.499 32.500 -0.004 0.000 1.021 417 K HN 0.481 nan 8.250 nan 0.000 0.462 418 V N -0.253 119.580 119.914 -0.134 0.000 2.997 418 V HA 0.442 4.562 4.120 -0.000 0.000 0.311 418 V C 0.309 176.305 176.094 -0.164 0.000 1.066 418 V CA -1.127 61.033 62.300 -0.233 0.000 1.039 418 V CB 0.714 32.157 31.823 -0.633 0.000 1.081 418 V HN 0.551 nan 8.190 nan 0.000 0.467 419 R N 1.751 122.186 120.500 -0.108 0.000 2.590 419 R HA 0.571 4.911 4.340 -0.000 0.000 0.274 419 R C 0.464 176.752 176.300 -0.021 0.000 1.061 419 R CA 0.803 56.889 56.100 -0.022 0.000 1.081 419 R CB 0.356 30.676 30.300 0.033 0.000 0.984 419 R HN 1.173 nan 8.270 nan 0.000 0.448 420 A N 2.620 125.419 122.820 -0.035 0.000 2.445 420 A HA 0.333 4.653 4.320 -0.000 0.000 0.242 420 A C -0.546 176.918 177.584 -0.200 0.000 1.075 420 A CA -0.341 51.600 52.037 -0.160 0.000 0.777 420 A CB 0.545 19.395 19.000 -0.249 0.000 1.013 420 A HN 0.446 nan 8.150 nan 0.000 0.493 421 V N 2.331 122.066 119.914 -0.298 0.000 2.448 421 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 421 V C -1.100 174.763 176.094 -0.385 0.000 1.025 421 V CA -0.300 61.901 62.300 -0.166 0.000 0.859 421 V CB 0.914 32.799 31.823 0.103 0.000 0.988 421 V HN 0.743 nan 8.190 nan 0.000 0.431 422 Y N 2.010 122.342 120.300 0.054 0.000 2.377 422 Y HA 0.706 5.256 4.550 -0.000 0.000 0.339 422 Y C 0.501 176.431 175.900 0.051 0.000 1.011 422 Y CA -0.438 57.680 58.100 0.030 0.000 1.093 422 Y CB 2.288 40.760 38.460 0.019 0.000 1.201 422 Y HN 0.580 nan 8.280 nan 0.000 0.455 423 T N 1.738 116.398 114.554 0.176 0.000 3.041 423 T HA 0.516 4.866 4.350 -0.000 0.000 0.321 423 T C -1.187 173.565 174.700 0.086 0.000 1.184 423 T CA -0.575 61.599 62.100 0.123 0.000 1.050 423 T CB 0.873 69.810 68.868 0.115 0.000 1.159 423 T HN 0.770 nan 8.240 nan 0.000 0.469 424 E N 1.480 121.715 120.200 0.058 0.000 2.166 424 E HA 0.578 4.928 4.350 -0.000 0.000 0.279 424 E C 0.925 177.539 176.600 0.022 0.000 1.095 424 E CA 0.140 56.561 56.400 0.036 0.000 0.888 424 E CB -0.058 29.656 29.700 0.024 0.000 1.041 424 E HN 1.597 nan 8.360 nan 0.000 0.414 425 G N 1.167 109.981 108.800 0.023 0.000 2.384 425 G HA2 0.354 4.314 3.960 -0.000 0.000 0.200 425 G HA3 0.354 4.314 3.960 -0.000 0.000 0.200 425 G C 0.742 175.659 174.900 0.029 0.000 1.205 425 G CA 0.057 45.166 45.100 0.014 0.000 1.116 425 G HN 1.428 nan 8.290 nan 0.000 0.547 426 G N -1.000 107.812 108.800 0.019 0.000 2.616 426 G HA2 0.492 4.452 3.960 -0.000 0.000 0.268 426 G HA3 0.492 4.452 3.960 -0.000 0.000 0.268 426 G C 0.107 175.078 174.900 0.119 0.000 1.213 426 G CA 0.352 45.483 45.100 0.051 0.000 0.926 426 G HN 0.864 nan 8.290 nan 0.000 0.523 427 W N -0.448 120.782 121.300 -0.117 0.000 2.365 427 W HA 0.552 5.212 4.660 -0.000 0.000 0.410 427 W C -0.522 175.885 176.519 -0.187 0.000 1.634 427 W CA -1.209 56.055 57.345 -0.135 0.000 1.761 427 W CB 0.877 30.314 29.460 -0.038 0.000 1.485 427 W HN 0.251 nan 8.180 nan 0.000 0.706 428 F N 2.550 121.865 119.950 -1.058 0.000 2.563 428 F HA 0.014 4.541 4.527 0.000 0.000 0.363 428 F C 0.418 175.988 175.800 -0.384 0.000 1.123 428 F CA 0.882 58.395 58.000 -0.812 0.000 1.307 428 F CB 0.329 38.676 39.000 -1.088 0.000 1.115 428 F HN 0.065 nan 8.300 nan 0.000 0.592 429 E N 1.301 121.470 120.200 -0.052 0.000 2.266 429 E HA 0.239 4.589 4.350 -0.000 0.000 0.268 429 E C -1.018 175.573 176.600 -0.015 0.000 0.879 429 E CA -1.081 55.314 56.400 -0.008 0.000 0.762 429 E CB 1.580 31.276 29.700 -0.008 0.000 1.199 429 E HN 0.511 nan 8.360 nan 0.000 0.422 430 E N 0.268 120.457 120.200 -0.018 0.000 2.568 430 E HA 0.060 4.410 4.350 -0.000 0.000 0.262 430 E C 0.870 177.451 176.600 -0.031 0.000 0.961 430 E CA 1.453 57.827 56.400 -0.045 0.000 0.945 430 E CB 0.234 29.910 29.700 -0.041 0.000 0.924 430 E HN 0.832 nan 8.360 nan 0.000 0.467 431 G N 2.691 111.465 108.800 -0.042 0.000 2.234 431 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.235 431 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.235 431 G C 0.327 175.241 174.900 0.022 0.000 0.997 431 G CA -0.031 45.063 45.100 -0.011 0.000 0.623 431 G HN 0.444 nan 8.290 nan 0.000 0.514 432 M N 1.519 121.133 119.600 0.023 0.000 2.239 432 M HA 0.289 4.769 4.480 -0.000 0.000 0.348 432 M C 0.507 176.870 176.300 0.106 0.000 1.239 432 M CA 0.409 55.742 55.300 0.056 0.000 1.114 432 M CB 0.531 33.158 32.600 0.045 0.000 1.641 432 M HN -0.039 nan 8.290 nan 0.000 0.453 433 K N 3.848 124.337 120.400 0.149 0.000 2.118 433 K HA 0.732 5.052 4.320 -0.000 0.000 0.267 433 K C -0.721 175.961 176.600 0.137 0.000 0.991 433 K CA -0.496 55.936 56.287 0.242 0.000 0.916 433 K CB 1.355 34.135 32.500 0.467 0.000 1.041 433 K HN 0.516 nan 8.250 nan 0.000 0.455 434 L N -1.662 119.686 121.223 0.207 0.000 2.786 434 L HA 0.562 4.902 4.340 -0.000 0.000 0.259 434 L C -0.893 176.108 176.870 0.218 0.000 1.099 434 L CA -0.899 53.999 54.840 0.096 0.000 0.995 434 L CB 0.709 42.898 42.059 0.215 0.000 1.580 434 L HN 0.475 nan 8.230 nan 0.000 0.373 435 E N -0.161 120.122 120.200 0.137 0.000 2.238 435 E HA 0.848 5.198 4.350 -0.000 0.000 0.267 435 E C -1.257 175.447 176.600 0.174 0.000 0.887 435 E CA -1.021 55.503 56.400 0.207 0.000 0.769 435 E CB 2.290 32.124 29.700 0.223 0.000 1.187 435 E HN 0.908 nan 8.360 nan 0.000 0.416 436 A N 2.634 125.545 122.820 0.151 0.000 2.520 436 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 436 A C -0.734 176.921 177.584 0.119 0.000 1.051 436 A CA -0.763 51.308 52.037 0.057 0.000 0.690 436 A CB 0.708 19.765 19.000 0.095 0.000 1.281 436 A HN 0.622 nan 8.150 nan 0.000 0.402 437 I N 1.957 122.592 120.570 0.109 0.000 2.668 437 I HA -0.003 4.166 4.170 -0.000 0.000 0.285 437 I C 0.196 176.398 176.117 0.142 0.000 1.168 437 I CA 0.122 61.508 61.300 0.143 0.000 1.424 437 I CB 0.420 38.527 38.000 0.177 0.000 1.377 437 I HN 0.590 nan 8.210 nan 0.000 0.560 438 D N 10.172 130.623 120.400 0.086 0.000 2.363 438 D HA 0.055 4.695 4.640 -0.000 0.000 0.263 438 D C -1.307 174.954 176.300 -0.066 0.000 1.258 438 D CA -2.073 51.936 54.000 0.014 0.000 0.907 438 D CB 1.183 41.993 40.800 0.017 0.000 1.107 438 D HN 0.254 nan 8.370 nan 0.000 0.495 439 P HA -0.137 nan 4.420 nan 0.000 0.218 439 P C 1.593 178.767 177.300 -0.209 0.000 1.148 439 P CA 0.845 63.669 63.100 -0.460 0.000 0.822 439 P CB 0.356 31.247 31.700 -1.349 0.000 0.784 440 L N -1.654 119.486 121.223 -0.139 0.000 2.341 440 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 440 L C 0.519 177.370 176.870 -0.032 0.000 1.115 440 L CA 0.771 55.577 54.840 -0.058 0.000 0.820 440 L CB -0.370 41.669 42.059 -0.034 0.000 0.944 440 L HN -0.029 nan 8.230 nan 0.000 0.452 441 N N 0.112 118.799 118.700 -0.022 0.000 2.707 441 N HA 0.221 4.961 4.740 -0.000 0.000 0.249 441 N C 0.410 175.947 175.510 0.044 0.000 1.299 441 N CA -0.110 52.940 53.050 -0.001 0.000 0.769 441 N CB 1.586 40.071 38.487 -0.003 0.000 1.236 441 N HN 0.040 nan 8.380 nan 0.000 0.524 442 L N -0.030 121.229 121.223 0.060 0.000 2.376 442 L HA 0.053 4.393 4.340 -0.000 0.000 0.219 442 L C 2.323 179.325 176.870 0.220 0.000 1.133 442 L CA 1.018 55.938 54.840 0.133 0.000 0.816 442 L CB 0.002 42.131 42.059 0.116 0.000 0.933 442 L HN 0.469 nan 8.230 nan 0.000 0.449 443 G N -0.321 108.564 108.800 0.140 0.000 2.559 443 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 443 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 443 G C 0.427 175.528 174.900 0.334 0.000 1.126 443 G CA 0.114 45.304 45.100 0.150 0.000 0.778 443 G HN 0.442 nan 8.290 nan 0.000 0.543 444 N N -0.392 118.470 118.700 0.271 0.000 2.372 444 N HA 0.528 5.268 4.740 -0.000 0.000 0.291 444 N C -1.250 174.346 175.510 0.142 0.000 1.024 444 N CA -0.605 52.561 53.050 0.192 0.000 0.873 444 N CB 2.174 40.709 38.487 0.080 0.000 1.206 444 N HN -0.063 nan 8.380 nan 0.000 0.486 445 I N 2.295 122.888 120.570 0.039 0.000 2.330 445 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 445 I C -0.386 175.709 176.117 -0.036 0.000 1.001 445 I CA -0.569 60.703 61.300 -0.047 0.000 1.193 445 I CB 0.828 38.678 38.000 -0.250 0.000 1.345 445 I HN 0.438 nan 8.210 nan 0.000 0.461 446 C N 5.508 124.805 119.300 -0.004 0.000 2.454 446 C HA 0.449 4.909 4.460 -0.000 0.000 0.336 446 C C 0.448 175.418 174.990 -0.033 0.000 1.189 446 C CA -0.775 58.213 59.018 -0.049 0.000 1.877 446 C CB 1.803 29.533 27.740 -0.017 0.000 2.348 446 C HN 0.432 nan 8.230 nan 0.000 0.508 447 V N 3.047 122.856 119.914 -0.176 0.000 2.485 447 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 447 V C 0.650 176.754 176.094 0.016 0.000 1.022 447 V CA 0.655 62.868 62.300 -0.146 0.000 1.067 447 V CB 0.141 31.548 31.823 -0.693 0.000 0.967 447 V HN 1.080 nan 8.190 nan 0.000 0.479 448 A N 4.610 127.538 122.820 0.180 0.000 2.532 448 A HA 0.941 5.261 4.320 -0.000 0.000 0.290 448 A C -0.384 177.310 177.584 0.185 0.000 1.143 448 A CA -0.629 51.497 52.037 0.148 0.000 0.728 448 A CB 2.227 21.304 19.000 0.129 0.000 1.317 448 A HN 0.635 nan 8.150 nan 0.000 0.414 449 T N 0.333 114.941 114.554 0.091 0.000 2.912 449 T HA 0.475 4.825 4.350 -0.000 0.000 0.299 449 T C -0.752 173.910 174.700 -0.063 0.000 1.052 449 T CA -0.419 61.710 62.100 0.048 0.000 0.996 449 T CB 1.528 70.410 68.868 0.023 0.000 1.070 449 T HN 0.620 nan 8.240 nan 0.000 0.465 450 V N 2.293 122.168 119.914 -0.065 0.000 2.421 450 V HA 0.040 4.160 4.120 -0.000 0.000 0.271 450 V C 1.095 177.041 176.094 -0.246 0.000 1.031 450 V CA 0.022 62.231 62.300 -0.150 0.000 1.032 450 V CB 0.153 31.910 31.823 -0.109 0.000 1.009 450 V HN 1.154 nan 8.190 nan 0.000 0.477 451 c N 4.239 122.581 118.600 -0.430 0.000 2.611 451 c HA 0.324 4.893 4.570 -0.000 0.000 0.282 451 c C 0.915 174.647 174.090 -0.598 0.000 1.321 451 c CA 0.253 56.112 56.329 -0.784 0.000 1.747 451 c CB -0.372 41.155 42.510 -1.638 0.000 2.124 451 c HN 0.867 nan 8.230 nan 0.000 0.531 452 K N -0.509 119.692 120.400 -0.331 0.000 2.557 452 K HA 0.477 4.797 4.320 -0.000 0.000 0.257 452 K C -1.642 174.920 176.600 -0.063 0.000 0.933 452 K CA -0.187 56.033 56.287 -0.111 0.000 0.820 452 K CB 1.246 33.763 32.500 0.028 0.000 1.330 452 K HN -0.155 nan 8.250 nan 0.000 0.432 453 V N 5.890 125.803 119.914 -0.002 0.000 2.364 453 V HA 0.436 4.556 4.120 -0.000 0.000 0.272 453 V C 0.152 176.289 176.094 0.072 0.000 1.036 453 V CA -0.612 61.725 62.300 0.062 0.000 0.880 453 V CB 0.531 32.438 31.823 0.140 0.000 0.991 453 V HN 0.616 nan 8.190 nan 0.000 0.460 454 L N 4.398 125.672 121.223 0.086 0.000 2.544 454 L HA 0.586 4.926 4.340 -0.000 0.000 0.256 454 L C 0.167 177.086 176.870 0.082 0.000 1.097 454 L CA -0.910 53.960 54.840 0.050 0.000 0.812 454 L CB 0.662 42.727 42.059 0.010 0.000 1.440 454 L HN 0.328 nan 8.230 nan 0.000 0.496 455 L N -0.045 121.194 121.223 0.027 0.000 2.475 455 L HA 0.137 4.477 4.340 -0.000 0.000 0.253 455 L C 0.092 177.048 176.870 0.143 0.000 1.198 455 L CA -0.077 54.779 54.840 0.028 0.000 0.814 455 L CB 0.289 42.326 42.059 -0.037 0.000 1.134 455 L HN 0.685 nan 8.230 nan 0.000 0.478 456 D N 0.682 121.134 120.400 0.087 0.000 3.012 456 D HA -0.174 4.466 4.640 -0.000 0.000 0.222 456 D C 0.925 177.297 176.300 0.120 0.000 1.167 456 D CA 1.341 55.431 54.000 0.149 0.000 0.854 456 D CB -1.322 39.681 40.800 0.339 0.000 1.107 456 D HN 1.038 nan 8.370 nan 0.000 0.421 457 G N -1.444 107.349 108.800 -0.011 0.000 2.143 457 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.248 457 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.248 457 G C 0.093 174.789 174.900 -0.340 0.000 0.991 457 G CA 0.357 45.389 45.100 -0.113 0.000 0.689 457 G HN 0.480 nan 8.290 nan 0.000 0.522 458 Y N -0.693 119.640 120.300 0.055 0.000 2.335 458 Y HA 0.711 5.261 4.550 0.000 0.000 0.323 458 Y C 0.987 176.875 175.900 -0.020 0.000 1.224 458 Y CA -0.636 57.500 58.100 0.059 0.000 1.241 458 Y CB 1.135 39.715 38.460 0.201 0.000 1.235 458 Y HN 0.127 nan 8.280 nan 0.000 0.492 459 L N 3.832 125.120 121.223 0.108 0.000 2.431 459 L HA 0.461 4.801 4.340 -0.000 0.000 0.266 459 L C -1.002 175.867 176.870 -0.002 0.000 0.978 459 L CA -1.022 53.787 54.840 -0.051 0.000 0.822 459 L CB 1.680 43.569 42.059 -0.283 0.000 1.310 459 L HN 0.446 nan 8.230 nan 0.000 0.409 460 M N 4.022 123.592 119.600 -0.051 0.000 2.144 460 M HA 0.477 4.957 4.480 -0.000 0.000 0.356 460 M C -0.559 175.654 176.300 -0.146 0.000 1.217 460 M CA -0.148 55.125 55.300 -0.045 0.000 1.087 460 M CB 1.130 33.753 32.600 0.037 0.000 1.609 460 M HN 0.416 nan 8.290 nan 0.000 0.467 461 I N 3.356 123.906 120.570 -0.034 0.000 2.474 461 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 461 I C -0.459 175.626 176.117 -0.052 0.000 1.005 461 I CA -0.451 60.828 61.300 -0.036 0.000 1.113 461 I CB 1.818 39.907 38.000 0.147 0.000 1.289 461 I HN 0.788 nan 8.210 nan 0.000 0.436 462 c N 4.358 122.871 118.600 -0.145 0.000 2.507 462 c HA 0.729 5.299 4.570 -0.000 0.000 0.319 462 c C -0.006 174.105 174.090 0.036 0.000 1.208 462 c CA -1.040 55.250 56.329 -0.065 0.000 1.619 462 c CB 0.572 42.934 42.510 -0.246 0.000 2.230 462 c HN 0.434 nan 8.230 nan 0.000 0.492 463 V N 4.099 124.063 119.914 0.085 0.000 2.530 463 V HA 0.267 4.387 4.120 -0.000 0.000 0.282 463 V C 0.292 176.426 176.094 0.066 0.000 1.048 463 V CA 0.613 62.953 62.300 0.066 0.000 0.997 463 V CB 0.739 32.595 31.823 0.055 0.000 0.987 463 V HN 1.014 nan 8.190 nan 0.000 0.477 474 W N 0.115 121.440 121.300 0.041 0.000 2.148 474 W HA 0.644 5.305 4.660 0.001 0.000 0.347 474 W C -0.037 176.549 176.519 0.111 0.000 1.288 474 W CA -0.540 56.836 57.345 0.052 0.000 1.252 474 W CB -0.290 29.162 29.460 -0.013 0.000 1.156 474 W HN 0.317 nan 8.180 nan 0.000 0.580 475 F N 2.049 122.081 119.950 0.138 0.000 2.569 475 F HA 0.392 4.919 4.527 -0.000 0.000 0.312 475 F C -0.677 175.093 175.800 -0.049 0.000 1.109 475 F CA -1.654 56.345 58.000 -0.003 0.000 0.919 475 F CB 1.066 39.985 39.000 -0.135 0.000 1.211 475 F HN 0.302 nan 8.300 nan 0.000 0.446 476 C N 6.802 125.792 119.300 -0.517 0.000 2.482 476 C HA 0.509 4.969 4.460 -0.000 0.000 0.378 476 C C -0.877 173.907 174.990 -0.342 0.000 1.284 476 C CA -0.184 58.687 59.018 -0.246 0.000 1.826 476 C CB -1.531 26.236 27.740 0.045 0.000 2.473 476 C HN 0.746 nan 8.230 nan 0.000 0.562 477 Y N 4.533 124.892 120.300 0.099 0.000 2.409 477 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 477 Y C 0.757 176.742 175.900 0.140 0.000 0.973 477 Y CA -0.693 57.492 58.100 0.142 0.000 1.064 477 Y CB 0.937 39.447 38.460 0.085 0.000 1.207 477 Y HN 0.681 nan 8.280 nan 0.000 0.452 478 H N 1.808 121.027 119.070 0.249 0.000 2.790 478 H HA 0.107 4.663 4.556 -0.000 0.000 0.358 478 H C 0.660 175.889 175.328 -0.164 0.000 1.103 478 H CA 0.662 56.650 56.048 -0.101 0.000 1.426 478 H CB 1.735 31.337 29.762 -0.266 0.000 1.424 478 H HN 1.027 nan 8.280 nan 0.000 0.599 479 A N 3.071 125.417 122.820 -0.791 0.000 1.978 479 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 479 A C 2.309 179.732 177.584 -0.267 0.000 1.170 479 A CA 1.804 53.506 52.037 -0.559 0.000 0.636 479 A CB -0.649 18.148 19.000 -0.339 0.000 0.810 479 A HN 0.753 nan 8.150 nan 0.000 0.448 480 S N -0.430 115.237 115.700 -0.056 0.000 2.555 480 S HA 0.078 4.548 4.470 -0.000 0.000 0.230 480 S C 1.025 175.501 174.600 -0.207 0.000 0.978 480 S CA 0.526 58.713 58.200 -0.022 0.000 0.934 480 S CB -0.721 62.566 63.200 0.144 0.000 0.766 480 S HN 0.518 nan 8.310 nan 0.000 0.533 481 S N 0.940 116.546 115.700 -0.156 0.000 2.563 481 S HA 0.059 4.529 4.470 -0.000 0.000 0.284 481 S C 0.410 174.746 174.600 -0.440 0.000 1.331 481 S CA -0.146 57.944 58.200 -0.185 0.000 1.047 481 S CB 0.134 63.267 63.200 -0.112 0.000 0.859 481 S HN 0.592 nan 8.310 nan 0.000 0.514 482 H N 2.325 121.289 119.070 -0.176 0.000 2.517 482 H HA 0.409 4.964 4.556 -0.000 0.000 0.282 482 H C 1.261 176.283 175.328 -0.510 0.000 1.023 482 H CA 0.540 56.435 56.048 -0.254 0.000 1.169 482 H CB 0.303 30.019 29.762 -0.077 0.000 1.454 482 H HN 0.595 nan 8.280 nan 0.000 0.556 483 A N 0.828 123.305 122.820 -0.571 0.000 2.387 483 A HA 0.251 4.571 4.320 -0.000 0.000 0.234 483 A C 0.568 177.417 177.584 -1.224 0.000 1.253 483 A CA -0.203 51.381 52.037 -0.755 0.000 0.894 483 A CB -0.342 18.332 19.000 -0.544 0.000 0.963 483 A HN 0.423 nan 8.150 nan 0.000 0.508 484 I N -4.503 115.278 120.570 -1.315 0.000 2.689 484 I HA 0.901 5.070 4.170 -0.000 0.000 0.299 484 I C -1.365 174.101 176.117 -1.085 0.000 1.059 484 I CA -1.168 59.554 61.300 -0.963 0.000 1.055 484 I CB 2.023 39.774 38.000 -0.415 0.000 1.243 484 I HN -0.047 nan 8.210 nan 0.000 0.425 485 F N 2.538 122.270 119.950 -0.363 0.000 2.631 485 F HA 0.636 5.163 4.527 -0.000 0.000 0.308 485 F C -2.682 172.516 175.800 -1.002 0.000 1.097 485 F CA -2.362 55.173 58.000 -0.776 0.000 0.952 485 F CB 1.698 40.094 39.000 -1.006 0.000 1.307 485 F HN 0.240 nan 8.300 nan 0.000 0.450 486 P HA 0.223 nan 4.420 nan 0.000 0.272 486 P C -0.656 176.360 177.300 -0.473 0.000 1.223 486 P CA -0.354 62.142 63.100 -1.006 0.000 0.784 486 P CB 0.549 31.795 31.700 -0.757 0.000 0.923 487 A N 2.401 124.879 122.820 -0.569 0.000 2.587 487 A HA 0.283 4.603 4.320 -0.000 0.000 0.235 487 A C 1.204 178.423 177.584 -0.608 0.000 1.044 487 A CA 1.482 52.939 52.037 -0.966 0.000 0.754 487 A CB -1.290 16.745 19.000 -1.608 0.000 0.968 487 A HN 0.990 nan 8.150 nan 0.000 0.509 488 T N -0.867 113.441 114.554 -0.410 0.000 5.979 488 T HA -0.314 4.036 4.350 -0.000 0.000 0.273 488 T C 0.724 175.422 174.700 -0.003 0.000 2.195 488 T CA 1.719 63.789 62.100 -0.051 0.000 3.693 488 T CB -2.739 66.087 68.868 -0.071 0.000 0.944 488 T HN 1.606 nan 8.240 nan 0.000 1.117 489 F N 1.409 121.260 119.950 -0.165 0.000 2.091 489 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 489 F C 2.697 178.378 175.800 -0.198 0.000 1.103 489 F CA 2.209 60.097 58.000 -0.185 0.000 1.228 489 F CB -0.730 38.123 39.000 -0.245 0.000 0.984 489 F HN 0.540 nan 8.300 nan 0.000 0.477 490 C N 0.554 119.795 119.300 -0.097 0.000 2.457 490 C HA -0.149 4.311 4.460 -0.000 0.000 0.278 490 C C 2.820 177.696 174.990 -0.191 0.000 1.309 490 C CA 1.184 60.067 59.018 -0.226 0.000 1.735 490 C CB -1.227 26.464 27.740 -0.083 0.000 1.992 490 C HN 0.680 nan 8.230 nan 0.000 0.493 491 Q N 1.195 120.958 119.800 -0.060 0.000 2.084 491 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 491 Q C 2.223 178.165 176.000 -0.096 0.000 0.978 491 Q CA 2.040 57.826 55.803 -0.028 0.000 0.844 491 Q CB -0.283 28.499 28.738 0.073 0.000 0.898 491 Q HN 0.502 nan 8.270 nan 0.000 0.426 492 K N 0.377 120.686 120.400 -0.152 0.000 2.365 492 K HA 0.017 4.337 4.320 -0.000 0.000 0.199 492 K C 0.898 177.361 176.600 -0.229 0.000 1.045 492 K CA 1.196 57.385 56.287 -0.163 0.000 0.962 492 K CB -0.197 32.216 32.500 -0.145 0.000 0.759 492 K HN 0.525 nan 8.250 nan 0.000 0.469 493 N N -0.007 118.483 118.700 -0.349 0.000 2.160 493 N HA 0.071 4.811 4.740 -0.000 0.000 0.226 493 N C -0.903 174.445 175.510 -0.271 0.000 1.256 493 N CA 0.404 53.215 53.050 -0.397 0.000 0.890 493 N CB 0.951 38.985 38.487 -0.754 0.000 1.116 493 N HN 0.214 nan 8.380 nan 0.000 0.517 494 D N 0.840 121.126 120.400 -0.189 0.000 2.835 494 D HA -0.126 4.514 4.640 -0.000 0.000 0.230 494 D C -0.684 175.574 176.300 -0.070 0.000 1.130 494 D CA 0.630 54.569 54.000 -0.101 0.000 0.738 494 D CB -1.422 39.334 40.800 -0.073 0.000 1.090 494 D HN 0.380 nan 8.370 nan 0.000 0.433 495 I N 0.536 121.036 120.570 -0.118 0.000 2.404 495 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 495 I C 0.921 177.017 176.117 -0.036 0.000 0.992 495 I CA -0.835 60.426 61.300 -0.066 0.000 1.149 495 I CB 1.589 39.423 38.000 -0.276 0.000 1.315 495 I HN -0.122 nan 8.210 nan 0.000 0.446 496 E N 4.867 125.092 120.200 0.042 0.000 2.406 496 E HA 0.063 4.413 4.350 -0.000 0.000 0.258 496 E C -0.848 175.745 176.600 -0.012 0.000 1.043 496 E CA -0.398 56.017 56.400 0.026 0.000 0.929 496 E CB 0.678 30.417 29.700 0.064 0.000 0.969 496 E HN 0.266 nan 8.360 nan 0.000 0.462 497 L N 4.508 125.703 121.223 -0.047 0.000 2.349 497 L HA 0.202 4.542 4.340 -0.000 0.000 0.275 497 L C -0.353 176.435 176.870 -0.137 0.000 1.115 497 L CA 0.264 55.045 54.840 -0.099 0.000 0.820 497 L CB 1.485 43.474 42.059 -0.117 0.000 1.135 497 L HN 0.367 nan 8.230 nan 0.000 0.445 498 T N 7.536 122.001 114.554 -0.148 0.000 2.723 498 T HA 0.361 4.711 4.350 -0.000 0.000 0.297 498 T C -2.342 172.170 174.700 -0.312 0.000 0.925 498 T CA -0.814 61.187 62.100 -0.164 0.000 1.030 498 T CB 0.477 69.292 68.868 -0.088 0.000 0.905 498 T HN 0.518 nan 8.240 nan 0.000 0.502 499 P HA 0.366 nan 4.420 nan 0.000 0.276 499 P C -2.718 174.378 177.300 -0.340 0.000 1.261 499 P CA -1.949 60.823 63.100 -0.546 0.000 0.800 499 P CB -0.411 31.092 31.700 -0.329 0.000 1.066 500 P HA 0.078 nan 4.420 nan 0.000 0.267 500 P C 0.324 177.584 177.300 -0.066 0.000 1.200 500 P CA 0.165 63.174 63.100 -0.153 0.000 0.772 500 P CB 0.207 31.851 31.700 -0.093 0.000 0.855 508 F N 3.416 123.303 119.950 -0.106 0.000 2.629 508 F HA 0.418 4.946 4.527 0.000 0.000 0.377 508 F C 0.579 176.296 175.800 -0.138 0.000 1.101 508 F CA 0.659 58.556 58.000 -0.173 0.000 1.301 508 F CB 0.464 39.296 39.000 -0.280 0.000 1.062 508 F HN 0.429 nan 8.300 nan 0.000 0.583 509 N N 5.362 123.520 118.700 -0.904 0.000 2.478 509 N HA 0.006 4.746 4.740 -0.000 0.000 0.291 509 N C 0.069 175.150 175.510 -0.715 0.000 1.090 509 N CA -0.564 52.168 53.050 -0.530 0.000 0.911 509 N CB 0.595 38.948 38.487 -0.223 0.000 1.546 509 N HN 0.822 nan 8.380 nan 0.000 0.500 510 W N 1.671 122.791 121.300 -0.301 0.000 2.338 510 W HA -0.195 4.464 4.660 -0.001 0.000 0.304 510 W C 2.287 178.796 176.519 -0.017 0.000 1.212 510 W CA 1.218 58.533 57.345 -0.050 0.000 1.264 510 W CB 0.171 29.712 29.460 0.135 0.000 1.142 510 W HN 0.561 nan 8.180 nan 0.000 0.512 511 E N -0.384 119.935 120.200 0.199 0.000 2.077 511 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 511 E C 1.538 178.168 176.600 0.050 0.000 0.989 511 E CA 1.459 57.929 56.400 0.117 0.000 0.800 511 E CB -0.897 28.843 29.700 0.068 0.000 0.746 511 E HN 0.369 nan 8.360 nan 0.000 0.452 512 N N -0.445 118.242 118.700 -0.021 0.000 2.188 512 N HA -0.089 4.650 4.740 -0.000 0.000 0.184 512 N C 1.587 177.065 175.510 -0.053 0.000 1.018 512 N CA 1.171 54.187 53.050 -0.057 0.000 0.858 512 N CB -0.411 38.016 38.487 -0.101 0.000 0.989 512 N HN 0.398 nan 8.380 nan 0.000 0.426 513 Y N 1.568 121.728 120.300 -0.232 0.000 2.200 513 Y HA 0.019 4.569 4.550 -0.001 0.000 0.290 513 Y C 2.161 178.062 175.900 0.003 0.000 1.137 513 Y CA 1.109 59.096 58.100 -0.189 0.000 1.163 513 Y CB -0.389 37.819 38.460 -0.419 0.000 0.988 513 Y HN -0.059 nan 8.280 nan 0.000 0.518 514 L N -0.002 121.264 121.223 0.071 0.000 2.093 514 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 514 L C 2.814 179.660 176.870 -0.039 0.000 1.085 514 L CA 1.636 56.512 54.840 0.060 0.000 0.755 514 L CB -1.129 41.044 42.059 0.191 0.000 0.904 514 L HN 0.401 nan 8.230 nan 0.000 0.435 515 E N 0.884 121.067 120.200 -0.030 0.000 2.047 515 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 515 E C 2.407 178.961 176.600 -0.078 0.000 0.987 515 E CA 1.837 58.212 56.400 -0.041 0.000 0.799 515 E CB -0.802 28.884 29.700 -0.023 0.000 0.752 515 E HN 0.540 nan 8.360 nan 0.000 0.449 516 K N 0.678 121.007 120.400 -0.118 0.000 2.148 516 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 516 K C 2.382 178.889 176.600 -0.154 0.000 1.050 516 K CA 2.094 58.309 56.287 -0.120 0.000 0.942 516 K CB -1.041 31.391 32.500 -0.113 0.000 0.724 516 K HN 0.722 nan 8.250 nan 0.000 0.446 517 T N -3.488 110.917 114.554 -0.249 0.000 3.069 517 T HA 0.152 4.502 4.350 -0.000 0.000 0.252 517 T C 0.717 175.340 174.700 -0.129 0.000 1.053 517 T CA 0.655 62.614 62.100 -0.236 0.000 0.964 517 T CB -0.148 68.460 68.868 -0.434 0.000 1.005 517 T HN 0.274 nan 8.240 nan 0.000 0.532 518 K N 0.354 120.698 120.400 -0.093 0.000 3.016 518 K HA -0.134 4.186 4.320 -0.000 0.000 0.262 518 K C 0.278 176.861 176.600 -0.028 0.000 1.043 518 K CA 0.838 57.097 56.287 -0.047 0.000 0.761 518 K CB -2.779 29.700 32.500 -0.035 0.000 1.230 518 K HN 0.764 nan 8.250 nan 0.000 0.485 519 S N 0.060 115.745 115.700 -0.025 0.000 2.690 519 S HA 0.788 5.258 4.470 -0.000 0.000 0.291 519 S C 0.407 175.031 174.600 0.041 0.000 1.138 519 S CA -0.250 57.958 58.200 0.014 0.000 1.013 519 S CB 1.659 64.879 63.200 0.033 0.000 1.053 519 S HN 0.703 nan 8.310 nan 0.000 0.539 520 K N 0.195 120.623 120.400 0.047 0.000 2.267 520 K HA 0.861 5.181 4.320 -0.000 0.000 0.246 520 K C -0.290 176.343 176.600 0.054 0.000 0.954 520 K CA -0.617 55.696 56.287 0.042 0.000 0.824 520 K CB 0.966 33.472 32.500 0.011 0.000 1.167 520 K HN 0.962 nan 8.250 nan 0.000 0.431 521 A N 0.857 123.687 122.820 0.017 0.000 2.440 521 A HA 0.596 4.916 4.320 -0.000 0.000 0.251 521 A C 0.774 178.342 177.584 -0.028 0.000 1.089 521 A CA 0.187 52.195 52.037 -0.049 0.000 0.779 521 A CB -0.356 18.549 19.000 -0.158 0.000 1.022 521 A HN 1.924 nan 8.150 nan 0.000 0.492 522 A N 4.574 127.405 122.820 0.018 0.000 2.548 522 A HA 0.462 4.782 4.320 -0.000 0.000 0.247 522 A C -2.205 175.417 177.584 0.065 0.000 1.067 522 A CA -0.753 51.304 52.037 0.034 0.000 0.757 522 A CB -0.749 18.374 19.000 0.204 0.000 0.996 522 A HN 0.628 nan 8.150 nan 0.000 0.504 523 P HA 0.091 nan 4.420 nan 0.000 0.265 523 P C 0.943 178.294 177.300 0.084 0.000 1.193 523 P CA 0.114 63.194 63.100 -0.032 0.000 0.765 523 P CB 0.781 32.418 31.700 -0.106 0.000 0.823 524 S N 3.142 118.887 115.700 0.076 0.000 2.392 524 S HA -0.265 4.205 4.470 -0.000 0.000 0.232 524 S C 1.639 176.342 174.600 0.173 0.000 1.041 524 S CA 1.779 60.056 58.200 0.128 0.000 1.026 524 S CB -0.589 62.623 63.200 0.020 0.000 0.845 524 S HN 0.611 nan 8.310 nan 0.000 0.465 525 R N 1.275 121.807 120.500 0.054 0.000 2.241 525 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 525 R C 1.700 177.980 176.300 -0.033 0.000 1.101 525 R CA 1.048 57.159 56.100 0.019 0.000 0.995 525 R CB -0.610 29.685 30.300 -0.008 0.000 0.870 525 R HN 0.343 nan 8.270 nan 0.000 0.463 526 L N -0.081 121.038 121.223 -0.173 0.000 2.395 526 L HA 0.158 4.498 4.340 -0.000 0.000 0.218 526 L C 0.136 176.762 176.870 -0.405 0.000 1.130 526 L CA 0.199 54.720 54.840 -0.531 0.000 0.826 526 L CB -0.061 41.145 42.059 -1.421 0.000 0.941 526 L HN 0.055 nan 8.230 nan 0.000 0.451 527 F N 0.058 119.971 119.950 -0.060 0.000 2.425 527 F HA 0.243 4.770 4.527 -0.000 0.000 0.331 527 F C 0.787 176.576 175.800 -0.018 0.000 1.085 527 F CA -1.152 56.835 58.000 -0.021 0.000 1.028 527 F CB 0.623 39.593 39.000 -0.050 0.000 1.177 527 F HN -0.005 nan 8.300 nan 0.000 0.487 535 G N 0.233 109.055 108.800 0.037 0.000 2.163 535 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.213 535 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.213 535 G C -0.368 174.469 174.900 -0.105 0.000 0.991 535 G CA -0.090 44.962 45.100 -0.081 0.000 0.653 535 G HN 0.297 nan 8.290 nan 0.000 0.518 536 F N 1.680 121.752 119.950 0.204 0.000 2.412 536 F HA 0.628 5.155 4.527 -0.000 0.000 0.348 536 F C 0.999 176.852 175.800 0.087 0.000 1.102 536 F CA 0.025 58.080 58.000 0.091 0.000 1.196 536 F CB 1.125 40.143 39.000 0.030 0.000 1.144 536 F HN -0.098 nan 8.300 nan 0.000 0.541 537 K N 1.953 122.503 120.400 0.251 0.000 2.469 537 K HA 0.463 4.783 4.320 -0.000 0.000 0.254 537 K C -1.290 175.387 176.600 0.128 0.000 0.939 537 K CA -1.127 55.252 56.287 0.153 0.000 0.812 537 K CB 2.520 35.080 32.500 0.100 0.000 1.301 537 K HN 0.217 nan 8.250 nan 0.000 0.433 538 V N 1.660 121.628 119.914 0.089 0.000 2.681 538 V HA 0.005 4.125 4.120 -0.000 0.000 0.306 538 V C 1.424 177.557 176.094 0.065 0.000 1.077 538 V CA 2.130 64.465 62.300 0.057 0.000 1.224 538 V CB 0.023 31.867 31.823 0.035 0.000 0.879 538 V HN 1.185 nan 8.190 nan 0.000 0.494 539 G N 3.972 112.805 108.800 0.055 0.000 2.213 539 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 539 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 539 G C 0.182 175.127 174.900 0.076 0.000 0.992 539 G CA 0.030 45.169 45.100 0.065 0.000 0.632 539 G HN 0.542 nan 8.290 nan 0.000 0.511 540 M N 1.400 121.057 119.600 0.095 0.000 2.239 540 M HA 0.294 4.774 4.480 -0.000 0.000 0.348 540 M C 0.466 176.824 176.300 0.097 0.000 1.239 540 M CA 0.206 55.575 55.300 0.115 0.000 1.114 540 M CB 0.575 33.272 32.600 0.160 0.000 1.641 540 M HN -0.058 nan 8.290 nan 0.000 0.453 541 K N 3.806 124.263 120.400 0.095 0.000 2.118 541 K HA 0.781 5.101 4.320 -0.000 0.000 0.264 541 K C -0.675 175.960 176.600 0.057 0.000 1.000 541 K CA -0.451 55.902 56.287 0.111 0.000 0.929 541 K CB 1.115 33.733 32.500 0.196 0.000 1.021 541 K HN 0.613 nan 8.250 nan 0.000 0.463 542 L N -2.337 118.939 121.223 0.089 0.000 3.041 542 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 542 L C -1.188 175.761 176.870 0.131 0.000 1.051 542 L CA -0.928 53.939 54.840 0.045 0.000 0.957 542 L CB 1.197 43.347 42.059 0.153 0.000 1.538 542 L HN 0.450 nan 8.230 nan 0.000 0.393 543 E N 0.381 120.627 120.200 0.077 0.000 2.158 543 E HA 0.772 5.122 4.350 -0.000 0.000 0.271 543 E C -1.037 175.591 176.600 0.047 0.000 0.911 543 E CA -0.907 55.576 56.400 0.137 0.000 0.767 543 E CB 2.073 31.910 29.700 0.230 0.000 1.120 543 E HN 0.849 nan 8.360 nan 0.000 0.405 544 A N 2.734 125.569 122.820 0.026 0.000 2.343 544 A HA 0.450 4.770 4.320 -0.000 0.000 0.316 544 A C -0.245 177.425 177.584 0.144 0.000 1.104 544 A CA -0.750 51.281 52.037 -0.009 0.000 0.768 544 A CB 1.093 19.946 19.000 -0.246 0.000 1.213 544 A HN 0.431 nan 8.150 nan 0.000 0.456 545 V N 2.391 122.359 119.914 0.089 0.000 2.599 545 V HA -0.001 4.119 4.120 -0.000 0.000 0.300 545 V C 0.484 176.677 176.094 0.164 0.000 1.034 545 V CA 0.269 62.609 62.300 0.067 0.000 1.115 545 V CB 0.635 32.460 31.823 0.004 0.000 0.934 545 V HN 0.907 nan 8.190 nan 0.000 0.485 546 D N 4.523 124.921 120.400 -0.003 0.000 2.402 546 D HA 0.149 4.789 4.640 -0.000 0.000 0.235 546 D C 0.873 177.101 176.300 -0.120 0.000 1.226 546 D CA 0.025 53.879 54.000 -0.244 0.000 0.918 546 D CB 0.629 41.065 40.800 -0.606 0.000 1.043 546 D HN 0.466 nan 8.370 nan 0.000 0.506 547 L N 3.277 124.489 121.223 -0.018 0.000 2.362 547 L HA -0.058 4.281 4.340 -0.000 0.000 0.219 547 L C 2.379 179.266 176.870 0.027 0.000 1.134 547 L CA 0.444 55.298 54.840 0.023 0.000 0.807 547 L CB -0.265 41.835 42.059 0.068 0.000 0.927 547 L HN 0.524 nan 8.230 nan 0.000 0.447 548 M N -0.378 119.204 119.600 -0.030 0.000 2.175 548 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 548 M C 0.142 176.427 176.300 -0.025 0.000 1.063 548 M CA 1.573 56.856 55.300 -0.028 0.000 1.119 548 M CB 0.302 32.854 32.600 -0.081 0.000 1.377 548 M HN 0.180 nan 8.290 nan 0.000 0.415 549 E N 0.178 120.327 120.200 -0.084 0.000 2.795 549 E HA 0.188 4.538 4.350 -0.000 0.000 0.226 549 E C -2.118 174.435 176.600 -0.078 0.000 1.088 549 E CA -1.589 54.774 56.400 -0.062 0.000 0.812 549 E CB 0.792 30.424 29.700 -0.113 0.000 1.328 549 E HN 0.204 nan 8.360 nan 0.000 0.410 550 P HA -0.164 nan 4.420 nan 0.000 0.239 550 P C 1.193 178.389 177.300 -0.173 0.000 1.184 550 P CA 0.597 63.645 63.100 -0.085 0.000 0.760 550 P CB -0.069 31.567 31.700 -0.106 0.000 0.884 551 R N -0.254 120.115 120.500 -0.218 0.000 2.189 551 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 551 R C 0.640 176.748 176.300 -0.321 0.000 1.092 551 R CA 0.583 56.341 56.100 -0.570 0.000 0.989 551 R CB -0.860 29.203 30.300 -0.395 0.000 0.876 551 R HN 0.168 nan 8.270 nan 0.000 0.457 552 L N 2.279 123.387 121.223 -0.191 0.000 2.265 552 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 552 L C -0.246 176.571 176.870 -0.088 0.000 1.058 552 L CA -0.611 54.156 54.840 -0.123 0.000 0.809 552 L CB 1.483 43.439 42.059 -0.171 0.000 1.179 552 L HN 0.107 nan 8.230 nan 0.000 0.429 553 I N 2.680 123.244 120.570 -0.009 0.000 2.433 553 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 553 I C -0.629 175.518 176.117 0.050 0.000 1.001 553 I CA -0.391 60.917 61.300 0.013 0.000 1.119 553 I CB 1.985 39.954 38.000 -0.051 0.000 1.289 553 I HN 0.600 nan 8.210 nan 0.000 0.438 554 C N 4.713 124.068 119.300 0.092 0.000 2.797 554 C HA 0.412 4.872 4.460 -0.000 0.000 0.306 554 C C 0.194 175.191 174.990 0.011 0.000 1.207 554 C CA -0.867 58.187 59.018 0.059 0.000 1.507 554 C CB 1.754 29.629 27.740 0.226 0.000 2.028 554 C HN 0.463 nan 8.230 nan 0.000 0.475 555 V N 2.546 122.332 119.914 -0.212 0.000 2.584 555 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 555 V C 0.687 176.718 176.094 -0.105 0.000 1.035 555 V CA 1.078 63.211 62.300 -0.278 0.000 1.172 555 V CB -0.296 30.984 31.823 -0.905 0.000 0.896 555 V HN 1.152 nan 8.190 nan 0.000 0.486 556 A N 4.569 127.374 122.820 -0.024 0.000 2.593 556 A HA 0.929 5.249 4.320 -0.000 0.000 0.290 556 A C -0.422 177.147 177.584 -0.024 0.000 1.126 556 A CA -0.647 51.303 52.037 -0.146 0.000 0.695 556 A CB 2.203 20.972 19.000 -0.386 0.000 1.290 556 A HN 0.666 nan 8.150 nan 0.000 0.414 557 T N 0.318 114.833 114.554 -0.065 0.000 2.912 557 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 557 T C -0.763 173.906 174.700 -0.052 0.000 1.052 557 T CA -0.458 61.638 62.100 -0.006 0.000 0.996 557 T CB 1.547 70.438 68.868 0.038 0.000 1.070 557 T HN 0.647 nan 8.240 nan 0.000 0.465 558 V N 3.782 123.679 119.914 -0.028 0.000 2.421 558 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 558 V C 1.537 177.599 176.094 -0.052 0.000 1.031 558 V CA 0.221 62.485 62.300 -0.061 0.000 1.032 558 V CB 0.609 32.434 31.823 0.003 0.000 1.009 558 V HN 0.843 nan 8.190 nan 0.000 0.477 559 K N 4.274 124.613 120.400 -0.100 0.000 2.166 559 K HA 0.146 4.466 4.320 -0.000 0.000 0.201 559 K C 0.683 177.225 176.600 -0.097 0.000 1.052 559 K CA 0.565 56.787 56.287 -0.107 0.000 0.969 559 K CB 0.344 32.754 32.500 -0.151 0.000 0.761 559 K HN 0.458 nan 8.250 nan 0.000 0.459 560 R N 0.365 120.798 120.500 -0.111 0.000 2.744 560 R HA 0.395 4.735 4.340 -0.000 0.000 0.279 560 R C -1.422 174.898 176.300 0.033 0.000 0.977 560 R CA -0.751 55.333 56.100 -0.027 0.000 0.906 560 R CB 2.318 32.624 30.300 0.011 0.000 1.197 560 R HN -0.157 nan 8.270 nan 0.000 0.463 561 V N 2.204 122.164 119.914 0.076 0.000 2.525 561 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 561 V C -0.574 175.574 176.094 0.090 0.000 1.034 561 V CA -0.760 61.610 62.300 0.118 0.000 0.863 561 V CB 2.176 34.090 31.823 0.153 0.000 0.999 561 V HN 0.439 nan 8.190 nan 0.000 0.423 562 V N 5.323 125.304 119.914 0.112 0.000 2.380 562 V HA 0.462 4.582 4.120 -0.000 0.000 0.272 562 V C 0.398 176.514 176.094 0.037 0.000 1.011 562 V CA -0.257 62.011 62.300 -0.054 0.000 0.826 562 V CB -0.070 31.731 31.823 -0.036 0.000 1.040 562 V HN 1.123 nan 8.190 nan 0.000 0.441 563 H N 1.717 120.885 119.070 0.163 0.000 1.452 563 H HA -0.279 4.277 4.556 -0.000 0.000 0.090 563 H C 1.741 177.259 175.328 0.316 0.000 0.615 563 H CA 1.697 57.862 56.048 0.195 0.000 1.901 563 H CB -0.570 29.313 29.762 0.202 0.000 2.257 563 H HN 0.438 nan 8.280 nan 0.000 0.961 564 R N 0.911 121.669 120.500 0.431 0.000 2.246 564 R HA 0.146 4.486 4.340 -0.000 0.000 0.199 564 R C 0.040 176.425 176.300 0.143 0.000 0.984 564 R CA 0.168 56.425 56.100 0.262 0.000 1.015 564 R CB -0.070 30.294 30.300 0.108 0.000 0.930 564 R HN 0.093 nan 8.270 nan 0.000 0.475 565 L N 1.608 122.975 121.223 0.239 0.000 2.305 565 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 565 L C -0.518 176.482 176.870 0.217 0.000 1.085 565 L CA 0.049 55.036 54.840 0.245 0.000 0.813 565 L CB 0.919 43.162 42.059 0.306 0.000 1.157 565 L HN -0.100 nan 8.230 nan 0.000 0.436 566 L N 3.158 124.458 121.223 0.129 0.000 2.334 566 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 566 L C 0.072 176.945 176.870 0.005 0.000 1.014 566 L CA -0.482 54.358 54.840 0.000 0.000 0.815 566 L CB 1.805 43.687 42.059 -0.296 0.000 1.268 566 L HN 0.544 nan 8.230 nan 0.000 0.428 567 S N 3.401 118.947 115.700 -0.257 0.000 2.429 567 S HA 0.588 5.058 4.470 -0.000 0.000 0.302 567 S C -0.425 173.955 174.600 -0.366 0.000 1.115 567 S CA -0.640 57.181 58.200 -0.631 0.000 1.095 567 S CB 0.324 62.887 63.200 -1.061 0.000 0.987 567 S HN 0.330 nan 8.310 nan 0.000 0.474 568 I N 4.860 125.228 120.570 -0.337 0.000 2.354 568 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 568 I C -0.015 175.915 176.117 -0.311 0.000 0.989 568 I CA -0.573 60.529 61.300 -0.329 0.000 1.188 568 I CB 1.194 38.953 38.000 -0.402 0.000 1.342 568 I HN 0.774 nan 8.210 nan 0.000 0.457 569 H N 6.199 125.058 119.070 -0.351 0.000 2.466 569 H HA 0.488 5.044 4.556 -0.000 0.000 0.338 569 H C -1.285 173.868 175.328 -0.292 0.000 1.091 569 H CA -0.426 55.492 56.048 -0.217 0.000 1.207 569 H CB 0.935 30.636 29.762 -0.103 0.000 1.466 569 H HN 0.271 nan 8.280 nan 0.000 0.493 570 F N 3.392 123.049 119.950 -0.487 0.000 2.444 570 F HA 0.134 4.661 4.527 -0.000 0.000 0.360 570 F C 0.401 175.973 175.800 -0.379 0.000 1.106 570 F CA -0.517 57.304 58.000 -0.299 0.000 1.170 570 F CB 0.297 39.194 39.000 -0.172 0.000 1.113 570 F HN 0.591 nan 8.300 nan 0.000 0.521 571 D N 2.051 122.424 120.400 -0.045 0.000 2.458 571 D HA 0.360 5.000 4.640 -0.000 0.000 0.243 571 D C 1.125 177.412 176.300 -0.020 0.000 1.146 571 D CA 1.488 55.501 54.000 0.021 0.000 0.877 571 D CB 0.883 41.708 40.800 0.042 0.000 1.176 571 D HN 0.793 nan 8.370 nan 0.000 0.461 572 G N 1.139 109.925 108.800 -0.023 0.000 2.241 572 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 572 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 572 G C -0.057 174.619 174.900 -0.374 0.000 0.998 572 G CA -0.356 44.611 45.100 -0.222 0.000 0.621 572 G HN 0.463 nan 8.290 nan 0.000 0.519 573 W N 1.261 122.489 121.300 -0.120 0.000 2.436 573 W HA 0.642 5.302 4.660 -0.000 0.000 0.347 573 W C 0.487 177.033 176.519 0.045 0.000 1.136 573 W CA -0.679 56.563 57.345 -0.171 0.000 1.286 573 W CB 0.607 29.860 29.460 -0.345 0.000 1.253 573 W HN -0.005 nan 8.180 nan 0.000 0.617 574 D N 0.191 120.872 120.400 0.468 0.000 2.357 574 D HA -0.003 4.637 4.640 -0.000 0.000 0.242 574 D C 0.981 177.581 176.300 0.501 0.000 1.153 574 D CA 0.396 54.676 54.000 0.468 0.000 0.918 574 D CB 1.616 42.701 40.800 0.475 0.000 1.181 574 D HN 0.261 nan 8.370 nan 0.000 0.435 575 S N 0.341 116.242 115.700 0.335 0.000 2.423 575 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 575 S C 1.795 176.500 174.600 0.175 0.000 1.014 575 S CA 1.100 59.463 58.200 0.272 0.000 0.965 575 S CB -0.014 63.268 63.200 0.137 0.000 0.785 575 S HN 0.605 nan 8.310 nan 0.000 0.495 576 E N -0.174 120.085 120.200 0.100 0.000 2.273 576 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 576 E C 1.133 177.642 176.600 -0.152 0.000 1.002 576 E CA 1.108 57.466 56.400 -0.071 0.000 0.828 576 E CB -1.282 28.304 29.700 -0.191 0.000 0.747 576 E HN 0.887 nan 8.360 nan 0.000 0.491 577 Y N 1.175 121.511 120.300 0.061 0.000 2.511 577 Y HA 0.245 4.795 4.550 -0.000 0.000 0.279 577 Y C 0.626 176.582 175.900 0.092 0.000 1.157 577 Y CA -0.275 57.826 58.100 0.001 0.000 1.300 577 Y CB -0.025 38.379 38.460 -0.095 0.000 1.052 577 Y HN 0.077 nan 8.280 nan 0.000 0.529 578 D N 1.232 121.756 120.400 0.207 0.000 2.449 578 D HA 0.039 4.679 4.640 -0.000 0.000 0.236 578 D C -0.244 176.058 176.300 0.003 0.000 1.149 578 D CA 0.624 54.684 54.000 0.100 0.000 0.878 578 D CB 0.520 41.305 40.800 -0.026 0.000 1.198 578 D HN 0.267 nan 8.370 nan 0.000 0.446 579 Q N 0.492 120.257 119.800 -0.058 0.000 2.337 579 Q HA 0.354 4.694 4.340 -0.000 0.000 0.270 579 Q C -0.968 174.961 176.000 -0.119 0.000 1.043 579 Q CA -0.784 55.008 55.803 -0.018 0.000 0.794 579 Q CB 1.769 30.571 28.738 0.107 0.000 1.281 579 Q HN 0.436 nan 8.270 nan 0.000 0.446 580 W N 3.144 124.466 121.300 0.038 0.000 2.322 580 W HA 0.478 5.138 4.660 0.000 0.000 0.307 580 W C -0.130 176.404 176.519 0.025 0.000 1.220 580 W CA -0.391 56.973 57.345 0.031 0.000 1.210 580 W CB 1.009 30.511 29.460 0.068 0.000 1.223 580 W HN 0.362 nan 8.180 nan 0.000 0.511 581 V N 0.223 120.277 119.914 0.233 0.000 3.087 581 V HA 0.459 4.578 4.120 -0.000 0.000 0.306 581 V C -0.831 175.294 176.094 0.051 0.000 1.187 581 V CA -1.200 61.159 62.300 0.098 0.000 0.999 581 V CB 1.663 33.468 31.823 -0.030 0.000 1.049 581 V HN 0.434 nan 8.190 nan 0.000 0.431 582 D N 1.407 121.814 120.400 0.012 0.000 2.362 582 D HA 0.238 4.878 4.640 -0.000 0.000 0.242 582 D C 1.358 177.529 176.300 -0.215 0.000 1.132 582 D CA 0.462 54.427 54.000 -0.059 0.000 0.907 582 D CB 1.627 42.397 40.800 -0.049 0.000 1.195 582 D HN 1.027 nan 8.370 nan 0.000 0.429 583 C N 1.646 120.757 119.300 -0.315 0.000 2.410 583 C HA -0.056 4.404 4.460 -0.000 0.000 0.281 583 C C 1.511 176.340 174.990 -0.269 0.000 1.318 583 C CA 0.454 59.168 59.018 -0.507 0.000 1.776 583 C CB -1.000 26.294 27.740 -0.743 0.000 1.942 583 C HN 0.671 nan 8.230 nan 0.000 0.508 584 E N 1.501 121.598 120.200 -0.172 0.000 2.463 584 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 584 E C 0.769 177.311 176.600 -0.097 0.000 1.041 584 E CA -0.066 56.290 56.400 -0.073 0.000 0.879 584 E CB 0.169 29.859 29.700 -0.017 0.000 0.997 584 E HN 0.625 nan 8.360 nan 0.000 0.478 585 S N 2.866 118.471 115.700 -0.157 0.000 2.642 585 S HA -0.031 4.439 4.470 -0.000 0.000 0.308 585 S C -1.388 172.914 174.600 -0.498 0.000 1.255 585 S CA -0.965 57.105 58.200 -0.216 0.000 1.057 585 S CB 0.643 63.731 63.200 -0.188 0.000 0.785 585 S HN 0.023 nan 8.310 nan 0.000 0.500 586 P HA 0.120 nan 4.420 nan 0.000 0.245 586 P C -0.161 176.469 177.300 -1.116 0.000 1.212 586 P CA 0.412 62.665 63.100 -1.411 0.000 0.774 586 P CB 0.042 31.181 31.700 -0.934 0.000 0.999 587 D N 0.227 120.217 120.400 -0.684 0.000 2.402 587 D HA 0.175 4.815 4.640 -0.000 0.000 0.216 587 D C 0.933 176.897 176.300 -0.561 0.000 1.128 587 D CA 0.071 53.785 54.000 -0.475 0.000 0.833 587 D CB 0.888 41.580 40.800 -0.180 0.000 0.971 587 D HN 0.371 nan 8.370 nan 0.000 0.503 588 I N -2.563 117.555 120.570 -0.754 0.000 2.646 588 I HA 0.611 4.781 4.170 -0.000 0.000 0.299 588 I C -1.360 174.233 176.117 -0.872 0.000 1.036 588 I CA -0.987 59.996 61.300 -0.530 0.000 1.074 588 I CB 1.815 39.727 38.000 -0.146 0.000 1.258 588 I HN -0.334 nan 8.210 nan 0.000 0.430 589 Y N 2.453 122.464 120.300 -0.482 0.000 2.562 589 Y HA 0.583 5.133 4.550 0.000 0.000 0.345 589 Y C -2.695 172.494 175.900 -1.184 0.000 1.045 589 Y CA -2.456 55.004 58.100 -1.067 0.000 1.028 589 Y CB 1.941 39.728 38.460 -1.122 0.000 1.297 589 Y HN 0.418 nan 8.280 nan 0.000 0.463 590 P HA 0.094 nan 4.420 nan 0.000 0.274 590 P C -0.441 176.648 177.300 -0.352 0.000 1.237 590 P CA -0.284 62.328 63.100 -0.815 0.000 0.793 590 P CB 0.719 31.877 31.700 -0.903 0.000 0.977 591 V N 2.026 121.687 119.914 -0.422 0.000 2.681 591 V HA 0.138 4.257 4.120 -0.000 0.000 0.306 591 V C 1.797 177.727 176.094 -0.274 0.000 1.077 591 V CA 2.445 64.341 62.300 -0.673 0.000 1.224 591 V CB -0.782 30.385 31.823 -1.094 0.000 0.879 591 V HN 1.079 nan 8.190 nan 0.000 0.494 592 G N 4.209 112.968 108.800 -0.069 0.000 2.213 592 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.236 592 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.236 592 G C 0.550 175.627 174.900 0.295 0.000 0.991 592 G CA 0.629 45.836 45.100 0.179 0.000 0.629 592 G HN 0.887 nan 8.290 nan 0.000 0.517 593 W N 0.751 122.171 121.300 0.200 0.000 2.355 593 W HA -0.062 4.598 4.660 0.000 0.000 0.309 593 W C 2.546 179.049 176.519 -0.027 0.000 1.206 593 W CA 2.700 60.115 57.345 0.117 0.000 1.284 593 W CB -0.587 28.909 29.460 0.060 0.000 1.145 593 W HN 0.330 nan 8.180 nan 0.000 0.502 594 C N 0.085 119.534 119.300 0.248 0.000 2.422 594 C HA -0.175 4.284 4.460 -0.000 0.000 0.279 594 C C 2.577 177.523 174.990 -0.074 0.000 1.305 594 C CA 1.615 60.661 59.018 0.048 0.000 1.757 594 C CB -1.372 26.523 27.740 0.259 0.000 1.962 594 C HN 0.502 nan 8.230 nan 0.000 0.499 595 E N 0.318 120.524 120.200 0.011 0.000 2.072 595 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 595 E C 2.103 178.625 176.600 -0.131 0.000 0.985 595 E CA 0.776 57.167 56.400 -0.014 0.000 0.801 595 E CB -0.176 29.567 29.700 0.072 0.000 0.750 595 E HN 0.639 nan 8.360 nan 0.000 0.452 596 L N 0.563 121.637 121.223 -0.248 0.000 2.046 596 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 596 L C 2.520 179.159 176.870 -0.385 0.000 1.077 596 L CA 2.081 56.704 54.840 -0.361 0.000 0.747 596 L CB -0.264 41.407 42.059 -0.648 0.000 0.896 596 L HN 0.305 nan 8.230 nan 0.000 0.432 597 T N -4.706 109.519 114.554 -0.548 0.000 3.057 597 T HA 0.265 4.615 4.350 -0.000 0.000 0.254 597 T C 1.392 175.923 174.700 -0.282 0.000 1.094 597 T CA 0.419 62.215 62.100 -0.507 0.000 1.088 597 T CB 0.452 68.766 68.868 -0.923 0.000 0.934 597 T HN 0.538 nan 8.240 nan 0.000 0.497 598 G N 0.123 108.787 108.800 -0.227 0.000 2.159 598 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.227 598 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.227 598 G C -0.186 174.646 174.900 -0.114 0.000 0.986 598 G CA -0.082 44.940 45.100 -0.131 0.000 0.651 598 G HN 0.662 nan 8.290 nan 0.000 0.523 599 Y N 1.513 121.657 120.300 -0.260 0.000 2.304 599 Y HA 0.541 5.091 4.550 0.000 0.000 0.327 599 Y C 1.005 176.834 175.900 -0.119 0.000 1.209 599 Y CA -0.039 57.944 58.100 -0.195 0.000 1.299 599 Y CB 0.723 39.052 38.460 -0.219 0.000 1.249 599 Y HN 0.295 nan 8.280 nan 0.000 0.519 600 Q N 3.986 123.623 119.800 -0.271 0.000 2.286 600 Q HA 0.279 4.619 4.340 -0.000 0.000 0.257 600 Q C -1.396 174.655 176.000 0.085 0.000 0.941 600 Q CA -0.662 55.078 55.803 -0.105 0.000 0.912 600 Q CB 1.245 29.854 28.738 -0.216 0.000 1.192 600 Q HN 0.457 nan 8.270 nan 0.000 0.410 601 L N 2.962 124.228 121.223 0.073 0.000 2.307 601 L HA 0.203 4.543 4.340 -0.000 0.000 0.282 601 L C -0.758 176.088 176.870 -0.040 0.000 1.051 601 L CA -0.180 54.696 54.840 0.060 0.000 0.804 601 L CB 1.366 43.471 42.059 0.076 0.000 1.197 601 L HN 0.478 nan 8.230 nan 0.000 0.431 602 Q N 6.457 126.214 119.800 -0.072 0.000 2.279 602 Q HA 0.399 4.739 4.340 -0.000 0.000 0.256 602 Q C -2.246 173.607 176.000 -0.244 0.000 0.937 602 Q CA -1.900 53.841 55.803 -0.103 0.000 0.933 602 Q CB 0.900 29.610 28.738 -0.047 0.000 1.189 602 Q HN 0.482 nan 8.270 nan 0.000 0.417 603 P HA 0.198 nan 4.420 nan 0.000 0.272 603 P C -2.302 174.779 177.300 -0.365 0.000 1.240 603 P CA -1.059 61.787 63.100 -0.423 0.000 0.791 603 P CB -0.416 31.209 31.700 -0.125 0.000 0.978 604 P HA 0.000 nan 4.420 nan 0.000 0.216 604 P CA 0.000 62.935 63.100 -0.275 0.000 0.800 604 P CB 0.000 31.575 31.700 -0.208 0.000 0.726