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 3f70_1_A DATA FIRST_RESID 172 DATA SEQUENCE QDALVLGFDW GKFLKDHSYK AAPVSCFKHV PLYDQWEDVM KGMKVEVLNS DATA SEQUENCE DAVLXXRVYW IASVIQTAGY RVLLRYEGFE NDASHDFWCN LGTVDVHPIG DATA SEQUENCE WCAINSKILV PPRTIHAKFT DWKGYLMKRL VGSRTLPVDF HIKMVESMKY DATA SEQUENCE PFRQGMRLEV VDKSQVSRTR MAVVDTVIGG RLRLLYEDXX XXDDFWCHMW DATA SEQUENCE SPLIHPVGWS RRVGHXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXRAV DATA SEQUENCE YTEGGWFEEG MKLEAIDPLN LGNICVATVC KVLLDGYLMI CVDXXXXXXX DATA SEQUENCE XDWFCYHASS HAIFPATFCQ KNDIELTPPK GYEAQTFNWE NYLEKTKSKA DATA SEQUENCE APSRLFNMDC PNHGFKVGMK LEAVDLMEPR LICVATVKRV VHRLLSIHFD DATA SEQUENCE GWDSEYDQWV DCESPDIYPV GWCELTGYQL QPPVAAEP 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 0.000 175.997 176.000 -0.005 0.000 1.003 172 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 172 Q CB 0.000 nan 28.738 nan 0.000 1.108 173 D N 0.159 120.555 120.400 -0.005 0.000 2.360 173 D HA 0.393 5.032 4.640 -0.000 0.000 0.210 173 D C 1.742 178.039 176.300 -0.006 0.000 1.047 173 D CA 0.988 54.985 54.000 -0.006 0.000 0.854 173 D CB 0.709 41.505 40.800 -0.006 0.000 0.936 173 D HN 0.669 nan 8.370 nan 0.000 0.514 174 A N 0.274 123.090 122.820 -0.006 0.000 2.119 174 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 174 A C 1.310 178.891 177.584 -0.006 0.000 1.153 174 A CA 0.262 52.296 52.037 -0.006 0.000 0.692 174 A CB -0.298 18.699 19.000 -0.005 0.000 0.799 174 A HN 0.178 nan 8.150 nan 0.000 0.458 175 L N 1.976 123.196 121.223 -0.006 0.000 2.423 175 L HA 0.159 4.499 4.340 -0.000 0.000 0.249 175 L C 0.006 176.872 176.870 -0.008 0.000 1.276 175 L CA -0.657 54.179 54.840 -0.006 0.000 1.199 175 L CB 0.385 42.442 42.059 -0.005 0.000 1.407 175 L HN 0.245 nan 8.230 nan 0.000 0.410 176 V N 0.338 120.247 119.914 -0.009 0.000 2.326 176 V HA 0.087 4.207 4.120 -0.000 0.000 0.249 176 V C 0.862 176.949 176.094 -0.011 0.000 1.114 176 V CA -0.134 62.159 62.300 -0.011 0.000 1.028 176 V CB 0.487 32.303 31.823 -0.010 0.000 1.170 176 V HN 0.522 nan 8.190 nan 0.000 0.494 177 L N 4.969 126.185 121.223 -0.013 0.000 2.592 177 L HA 0.611 4.951 4.340 -0.000 0.000 0.227 177 L C 1.545 178.409 176.870 -0.010 0.000 1.127 177 L CA 1.404 56.238 54.840 -0.010 0.000 0.884 177 L CB -0.697 41.358 42.059 -0.008 0.000 1.065 177 L HN 1.148 nan 8.230 nan 0.000 0.457 178 G N -0.445 108.348 108.800 -0.012 0.000 2.568 178 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.222 178 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.222 178 G C -0.237 174.657 174.900 -0.010 0.000 1.321 178 G CA -0.276 44.826 45.100 0.004 0.000 0.893 178 G HN -0.019 nan 8.290 nan 0.000 0.569 179 F N 2.348 122.214 119.950 -0.140 0.000 2.543 179 F HA 0.491 5.018 4.527 -0.000 0.000 0.375 179 F C 0.449 176.123 175.800 -0.210 0.000 1.075 179 F CA 0.260 58.124 58.000 -0.226 0.000 1.225 179 F CB 0.864 39.646 39.000 -0.364 0.000 1.099 179 F HN 0.590 nan 8.300 nan 0.000 0.561 180 D N 5.562 125.321 120.400 -1.068 0.000 2.381 180 D HA 0.133 4.772 4.640 -0.000 0.000 0.235 180 D C 0.259 175.988 176.300 -0.953 0.000 1.068 180 D CA -0.432 53.125 54.000 -0.737 0.000 0.832 180 D CB 0.494 41.084 40.800 -0.349 0.000 1.101 180 D HN 0.617 nan 8.370 nan 0.000 0.515 181 W N 2.803 123.782 121.300 -0.535 0.000 2.374 181 W HA 0.024 4.684 4.660 -0.000 0.000 0.288 181 W C 2.309 178.618 176.519 -0.350 0.000 1.218 181 W CA 0.691 57.883 57.345 -0.254 0.000 1.245 181 W CB 0.002 29.393 29.460 -0.115 0.000 1.126 181 W HN 0.649 nan 8.180 nan 0.000 0.545 182 G N 0.608 109.217 108.800 -0.319 0.000 2.545 182 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.217 182 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.217 182 G C 1.500 176.381 174.900 -0.031 0.000 1.218 182 G CA 1.448 46.234 45.100 -0.523 0.000 0.787 182 G HN 0.233 nan 8.290 nan 0.000 0.571 183 K N -0.546 119.849 120.400 -0.008 0.000 2.097 183 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 183 K C 2.229 178.904 176.600 0.126 0.000 1.049 183 K CA 1.177 57.495 56.287 0.052 0.000 0.933 183 K CB -0.294 32.201 32.500 -0.007 0.000 0.717 183 K HN 0.297 nan 8.250 nan 0.000 0.442 184 F N 1.817 121.759 119.950 -0.014 0.000 2.084 184 F HA -0.096 4.430 4.527 -0.000 0.000 0.296 184 F C 1.812 177.849 175.800 0.394 0.000 1.111 184 F CA 1.232 59.364 58.000 0.221 0.000 1.224 184 F CB -0.225 38.879 39.000 0.174 0.000 0.991 184 F HN -0.073 nan 8.300 nan 0.000 0.471 185 L N 0.235 121.700 121.223 0.402 0.000 2.083 185 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 185 L C 2.594 179.555 176.870 0.151 0.000 1.083 185 L CA 1.644 56.658 54.840 0.289 0.000 0.752 185 L CB -0.842 41.390 42.059 0.287 0.000 0.899 185 L HN 0.144 nan 8.230 nan 0.000 0.433 186 K N 0.484 120.982 120.400 0.163 0.000 1.973 186 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 186 K C 1.724 178.307 176.600 -0.028 0.000 1.047 186 K CA 2.068 58.430 56.287 0.124 0.000 0.937 186 K CB -0.089 32.519 32.500 0.180 0.000 0.721 186 K HN 0.151 nan 8.250 nan 0.000 0.440 187 D N -0.146 120.186 120.400 -0.113 0.000 2.190 187 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 187 D C 1.260 177.233 176.300 -0.545 0.000 0.992 187 D CA 1.462 55.270 54.000 -0.320 0.000 0.854 187 D CB -0.140 40.416 40.800 -0.406 0.000 0.936 187 D HN 0.469 nan 8.370 nan 0.000 0.462 188 H N -1.395 117.409 119.070 -0.444 0.000 2.652 188 H HA 0.334 4.890 4.556 -0.000 0.000 0.274 188 H C 0.284 175.221 175.328 -0.652 0.000 1.021 188 H CA 0.236 55.818 56.048 -0.776 0.000 1.187 188 H CB 0.646 29.397 29.762 -1.685 0.000 1.505 188 H HN -0.204 nan 8.280 nan 0.000 0.530 189 S N 0.614 116.175 115.700 -0.231 0.000 3.641 189 S HA -0.225 4.244 4.470 -0.000 0.000 0.346 189 S C -0.476 174.151 174.600 0.044 0.000 1.074 189 S CA 0.162 58.324 58.200 -0.063 0.000 1.026 189 S CB -1.532 61.641 63.200 -0.045 0.000 0.908 189 S HN 0.402 nan 8.310 nan 0.000 0.479 190 Y N 1.106 121.444 120.300 0.063 0.000 2.326 190 Y HA 0.549 5.099 4.550 -0.000 0.000 0.333 190 Y C 0.763 176.718 175.900 0.091 0.000 1.240 190 Y CA -0.451 57.687 58.100 0.063 0.000 1.365 190 Y CB 0.419 38.904 38.460 0.042 0.000 1.289 190 Y HN 0.337 nan 8.280 nan 0.000 0.548 191 K N 0.865 121.418 120.400 0.255 0.000 2.259 191 K HA 0.904 5.223 4.320 -0.000 0.000 0.249 191 K C -0.878 175.785 176.600 0.104 0.000 0.942 191 K CA -0.515 55.867 56.287 0.159 0.000 0.816 191 K CB 1.216 33.788 32.500 0.121 0.000 1.155 191 K HN 0.907 nan 8.250 nan 0.000 0.428 192 A N 0.848 123.702 122.820 0.057 0.000 2.306 192 A HA 0.737 5.057 4.320 -0.000 0.000 0.314 192 A C 0.565 178.156 177.584 0.013 0.000 1.164 192 A CA -0.080 51.946 52.037 -0.020 0.000 0.822 192 A CB 0.468 19.383 19.000 -0.141 0.000 1.130 192 A HN 1.888 nan 8.150 nan 0.000 0.496 193 A N 4.321 127.167 122.820 0.044 0.000 2.548 193 A HA 0.496 4.816 4.320 -0.000 0.000 0.247 193 A C -1.936 175.678 177.584 0.050 0.000 1.067 193 A CA -0.760 51.303 52.037 0.043 0.000 0.757 193 A CB -0.620 18.480 19.000 0.167 0.000 0.996 193 A HN 0.648 nan 8.150 nan 0.000 0.504 194 P HA 0.094 nan 4.420 nan 0.000 0.272 194 P C 1.082 178.340 177.300 -0.070 0.000 1.230 194 P CA -0.382 62.697 63.100 -0.034 0.000 0.788 194 P CB 0.732 32.445 31.700 0.022 0.000 0.949 195 V N 1.524 121.192 119.914 -0.410 0.000 2.453 195 V HA -0.253 3.866 4.120 -0.000 0.000 0.252 195 V C 2.534 178.565 176.094 -0.106 0.000 1.068 195 V CA 2.781 64.725 62.300 -0.595 0.000 1.070 195 V CB -1.699 29.081 31.823 -1.738 0.000 0.664 195 V HN 0.720 nan 8.190 nan 0.000 0.461 196 S N -1.603 114.061 115.700 -0.061 0.000 2.500 196 S HA -0.201 4.268 4.470 -0.000 0.000 0.239 196 S C 1.755 176.418 174.600 0.104 0.000 0.989 196 S CA 1.377 59.642 58.200 0.108 0.000 0.951 196 S CB -1.016 62.236 63.200 0.086 0.000 0.759 196 S HN 0.608 nan 8.310 nan 0.000 0.523 197 C N 0.573 119.759 119.300 -0.189 0.000 2.481 197 C HA 0.337 4.797 4.460 -0.000 0.000 0.275 197 C C 0.364 175.031 174.990 -0.538 0.000 1.419 197 C CA -0.408 58.211 59.018 -0.666 0.000 1.773 197 C CB -1.497 25.218 27.740 -1.708 0.000 1.862 197 C HN 0.595 nan 8.230 nan 0.000 0.530 198 F N 1.175 121.057 119.950 -0.113 0.000 2.307 198 F HA 0.289 4.816 4.527 0.000 0.000 0.369 198 F C 1.085 176.606 175.800 -0.465 0.000 1.076 198 F CA -0.551 57.323 58.000 -0.209 0.000 1.149 198 F CB 0.247 39.011 39.000 -0.392 0.000 1.410 198 F HN 0.014 nan 8.300 nan 0.000 0.481 199 K N 0.804 120.945 120.400 -0.433 0.000 2.209 199 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 199 K C 1.555 177.886 176.600 -0.449 0.000 1.048 199 K CA 1.260 56.965 56.287 -0.970 0.000 0.940 199 K CB -0.249 32.041 32.500 -0.351 0.000 0.729 199 K HN 0.685 nan 8.250 nan 0.000 0.451 200 H N -0.121 118.721 119.070 -0.380 0.000 2.547 200 H HA 0.096 4.652 4.556 -0.000 0.000 0.266 200 H C 0.617 175.757 175.328 -0.313 0.000 0.988 200 H CA 0.053 55.684 56.048 -0.695 0.000 1.147 200 H CB -1.056 28.022 29.762 -1.141 0.000 1.365 200 H HN -0.001 nan 8.280 nan 0.000 0.589 201 V N -1.726 117.999 119.914 -0.316 0.000 2.850 201 V HA 0.534 4.654 4.120 -0.000 0.000 0.315 201 V C -2.691 173.520 176.094 0.196 0.000 1.064 201 V CA -2.867 59.425 62.300 -0.013 0.000 0.979 201 V CB 1.801 33.600 31.823 -0.041 0.000 1.039 201 V HN -0.108 nan 8.190 nan 0.000 0.452 202 P HA 0.355 nan 4.420 nan 0.000 0.267 202 P C 0.559 177.989 177.300 0.218 0.000 1.200 202 P CA 0.149 63.347 63.100 0.163 0.000 0.772 202 P CB 0.231 31.946 31.700 0.025 0.000 0.855 203 L N -1.759 119.547 121.223 0.138 0.000 5.044 203 L HA -0.341 3.999 4.340 -0.000 0.000 0.412 203 L C 1.472 178.555 176.870 0.355 0.000 0.971 203 L CA 0.613 55.573 54.840 0.201 0.000 1.411 203 L CB -1.954 40.304 42.059 0.331 0.000 1.884 203 L HN 0.395 nan 8.230 nan 0.000 0.631 204 Y N 1.805 122.214 120.300 0.183 0.000 2.128 204 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 204 Y C 2.228 178.262 175.900 0.225 0.000 1.154 204 Y CA 2.392 60.594 58.100 0.172 0.000 1.149 204 Y CB -0.039 38.485 38.460 0.107 0.000 0.976 204 Y HN 0.245 nan 8.280 nan 0.000 0.505 205 D N -0.219 120.300 120.400 0.199 0.000 2.218 205 D HA -0.166 4.473 4.640 -0.000 0.000 0.204 205 D C 1.625 177.967 176.300 0.071 0.000 0.976 205 D CA 1.412 55.469 54.000 0.095 0.000 0.853 205 D CB -0.192 40.709 40.800 0.169 0.000 0.939 205 D HN 0.611 nan 8.370 nan 0.000 0.481 206 Q N -1.190 118.696 119.800 0.143 0.000 2.319 206 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 206 Q C 1.685 177.836 176.000 0.251 0.000 0.896 206 Q CA -0.293 55.623 55.803 0.189 0.000 0.942 206 Q CB 0.415 29.255 28.738 0.171 0.000 1.083 206 Q HN 0.441 nan 8.270 nan 0.000 0.510 207 W N 1.888 123.210 121.300 0.037 0.000 2.402 207 W HA -0.196 4.464 4.660 -0.000 0.000 0.286 207 W C 1.926 178.458 176.519 0.022 0.000 1.221 207 W CA 1.852 59.233 57.345 0.059 0.000 1.257 207 W CB 0.343 29.803 29.460 -0.001 0.000 1.120 207 W HN 0.303 nan 8.180 nan 0.000 0.551 208 E N 0.804 121.007 120.200 0.004 0.000 2.273 208 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 208 E C 1.188 177.710 176.600 -0.130 0.000 1.002 208 E CA 1.921 58.287 56.400 -0.057 0.000 0.828 208 E CB -0.950 28.735 29.700 -0.025 0.000 0.747 208 E HN 0.343 nan 8.360 nan 0.000 0.491 209 D N -0.464 119.849 120.400 -0.144 0.000 2.317 209 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 209 D C 0.349 176.455 176.300 -0.322 0.000 0.966 209 D CA 0.452 54.347 54.000 -0.176 0.000 0.876 209 D CB 0.267 41.009 40.800 -0.097 0.000 0.927 209 D HN 0.356 nan 8.370 nan 0.000 0.519 210 V N 3.119 122.702 119.914 -0.552 0.000 2.385 210 V HA 0.309 4.429 4.120 -0.000 0.000 0.269 210 V C 0.108 175.951 176.094 -0.418 0.000 1.043 210 V CA -0.289 61.614 62.300 -0.661 0.000 0.906 210 V CB 0.800 31.853 31.823 -1.283 0.000 0.995 210 V HN 0.051 nan 8.190 nan 0.000 0.467 211 M N 2.871 122.315 119.600 -0.261 0.000 2.644 211 M HA 0.554 5.033 4.480 -0.000 0.000 0.273 211 M C -0.840 175.392 176.300 -0.112 0.000 1.253 211 M CA -2.020 53.193 55.300 -0.146 0.000 0.852 211 M CB 1.046 33.579 32.600 -0.111 0.000 1.708 211 M HN 0.332 nan 8.290 nan 0.000 0.471 212 K N 0.431 120.790 120.400 -0.069 0.000 2.524 212 K HA 0.379 4.699 4.320 -0.000 0.000 0.279 212 K C 0.996 177.554 176.600 -0.070 0.000 0.993 212 K CA 1.943 58.192 56.287 -0.062 0.000 1.030 212 K CB -0.241 32.237 32.500 -0.036 0.000 0.891 212 K HN 1.278 nan 8.250 nan 0.000 0.488 213 G N 3.202 111.957 108.800 -0.075 0.000 2.176 213 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 213 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 213 G C 0.173 175.023 174.900 -0.083 0.000 0.979 213 G CA 0.316 45.376 45.100 -0.068 0.000 0.641 213 G HN 0.654 nan 8.290 nan 0.000 0.530 214 M N 0.324 119.860 119.600 -0.107 0.000 2.245 214 M HA 0.557 5.037 4.480 -0.000 0.000 0.330 214 M C 0.027 176.258 176.300 -0.116 0.000 1.098 214 M CA 0.339 55.563 55.300 -0.125 0.000 1.172 214 M CB 0.438 32.934 32.600 -0.173 0.000 1.467 214 M HN -0.003 nan 8.290 nan 0.000 0.454 215 K N 3.033 123.368 120.400 -0.107 0.000 2.221 215 K HA 0.642 4.962 4.320 -0.000 0.000 0.258 215 K C -1.300 175.246 176.600 -0.089 0.000 0.944 215 K CA -0.561 55.673 56.287 -0.087 0.000 0.823 215 K CB 1.949 34.404 32.500 -0.076 0.000 1.113 215 K HN 0.508 nan 8.250 nan 0.000 0.431 216 V N -1.586 118.289 119.914 -0.064 0.000 2.962 216 V HA 0.582 4.702 4.120 -0.000 0.000 0.313 216 V C -0.726 175.389 176.094 0.034 0.000 1.099 216 V CA -0.985 61.289 62.300 -0.044 0.000 0.971 216 V CB 2.061 33.835 31.823 -0.082 0.000 1.028 216 V HN 0.686 nan 8.190 nan 0.000 0.430 217 E N 1.852 122.100 120.200 0.079 0.000 2.200 217 E HA 0.653 5.003 4.350 -0.000 0.000 0.283 217 E C -0.612 176.144 176.600 0.260 0.000 1.015 217 E CA -0.569 55.941 56.400 0.183 0.000 0.819 217 E CB 1.981 31.786 29.700 0.174 0.000 1.081 217 E HN 0.866 nan 8.360 nan 0.000 0.397 218 V N 0.344 120.498 119.914 0.401 0.000 3.130 218 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 218 V C -0.175 176.184 176.094 0.443 0.000 1.158 218 V CA -1.315 61.226 62.300 0.402 0.000 1.029 218 V CB 1.290 33.357 31.823 0.407 0.000 1.057 218 V HN 0.560 nan 8.190 nan 0.000 0.436 219 L N 2.339 123.682 121.223 0.201 0.000 2.456 219 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 219 L C 0.474 177.368 176.870 0.040 0.000 1.189 219 L CA 0.188 54.940 54.840 -0.147 0.000 0.846 219 L CB 0.511 42.463 42.059 -0.178 0.000 1.111 219 L HN 0.930 nan 8.230 nan 0.000 0.475 220 N N 0.864 119.513 118.700 -0.084 0.000 2.406 220 N HA 0.031 4.771 4.740 -0.000 0.000 0.251 220 N C 0.684 176.102 175.510 -0.153 0.000 1.069 220 N CA -0.066 52.906 53.050 -0.130 0.000 0.947 220 N CB 1.183 39.541 38.487 -0.216 0.000 1.111 220 N HN 0.551 nan 8.380 nan 0.000 0.497 221 S N 1.547 117.186 115.700 -0.101 0.000 2.496 221 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 221 S C 0.644 175.184 174.600 -0.100 0.000 0.996 221 S CA 0.154 58.294 58.200 -0.101 0.000 0.927 221 S CB 0.002 63.134 63.200 -0.114 0.000 0.774 221 S HN 0.560 nan 8.310 nan 0.000 0.524 222 D N 1.999 122.317 120.400 -0.136 0.000 2.943 222 D HA 0.653 5.293 4.640 -0.000 0.000 0.249 222 D C -0.341 175.855 176.300 -0.174 0.000 1.231 222 D CA -0.172 53.756 54.000 -0.120 0.000 0.979 222 D CB 0.082 40.815 40.800 -0.112 0.000 1.053 222 D HN 0.492 nan 8.370 nan 0.000 0.504 223 A N 0.056 122.789 122.820 -0.145 0.000 2.608 223 A HA 0.540 4.860 4.320 -0.000 0.000 0.292 223 A C -0.123 177.398 177.584 -0.106 0.000 1.066 223 A CA -0.546 51.403 52.037 -0.148 0.000 0.676 223 A CB 0.938 19.833 19.000 -0.174 0.000 1.277 223 A HN 0.010 nan 8.150 nan 0.000 0.413 224 V N 0.535 120.392 119.914 -0.096 0.000 3.050 224 V HA 0.425 4.545 4.120 -0.000 0.000 0.223 224 V C 2.095 178.154 176.094 -0.058 0.000 1.162 224 V CA 1.066 63.324 62.300 -0.070 0.000 1.247 224 V CB -1.344 30.440 31.823 -0.064 0.000 1.125 224 V HN 1.568 nan 8.190 nan 0.000 0.508 229 V N -0.216 119.601 119.914 -0.161 0.000 3.126 229 V HA 0.764 4.884 4.120 -0.000 0.000 0.314 229 V C -1.063 174.890 176.094 -0.236 0.000 1.138 229 V CA -0.812 61.460 62.300 -0.047 0.000 1.034 229 V CB 2.245 34.075 31.823 0.011 0.000 1.075 229 V HN 0.523 nan 8.190 nan 0.000 0.442 230 Y N -0.196 120.200 120.300 0.159 0.000 2.633 230 Y HA 0.778 5.328 4.550 -0.000 0.000 0.339 230 Y C -0.363 175.745 175.900 0.346 0.000 1.045 230 Y CA -0.490 57.748 58.100 0.229 0.000 1.098 230 Y CB 2.230 40.839 38.460 0.249 0.000 1.296 230 Y HN 0.910 nan 8.280 nan 0.000 0.494 231 W N 2.106 123.552 121.300 0.244 0.000 3.146 231 W HA 0.489 5.149 4.660 -0.000 0.000 0.319 231 W C -2.069 174.613 176.519 0.271 0.000 1.258 231 W CA -0.850 56.581 57.345 0.144 0.000 1.189 231 W CB 1.379 30.784 29.460 -0.090 0.000 1.412 231 W HN 0.253 nan 8.180 nan 0.000 0.567 232 I N 2.927 123.276 120.570 -0.369 0.000 2.472 232 I HA 0.524 4.694 4.170 -0.000 0.000 0.290 232 I C 0.486 176.653 176.117 0.084 0.000 1.016 232 I CA -0.281 60.921 61.300 -0.164 0.000 1.348 232 I CB 0.296 38.092 38.000 -0.340 0.000 1.417 232 I HN 0.430 nan 8.210 nan 0.000 0.521 233 A N 4.625 127.536 122.820 0.152 0.000 2.469 233 A HA 0.827 5.147 4.320 -0.000 0.000 0.299 233 A C -0.397 177.192 177.584 0.008 0.000 1.098 233 A CA -0.468 51.661 52.037 0.153 0.000 0.737 233 A CB 1.658 20.730 19.000 0.119 0.000 1.312 233 A HN 0.752 nan 8.150 nan 0.000 0.414 234 S N -0.160 115.527 115.700 -0.021 0.000 2.532 234 S HA 0.640 5.110 4.470 -0.000 0.000 0.301 234 S C -0.549 173.968 174.600 -0.137 0.000 1.083 234 S CA -0.671 57.486 58.200 -0.071 0.000 1.025 234 S CB 1.299 64.479 63.200 -0.034 0.000 1.056 234 S HN 0.947 nan 8.310 nan 0.000 0.494 235 V N 3.815 123.644 119.914 -0.142 0.000 2.446 235 V HA 0.074 4.194 4.120 -0.000 0.000 0.276 235 V C 0.808 176.818 176.094 -0.140 0.000 1.030 235 V CA -0.164 62.037 62.300 -0.165 0.000 1.033 235 V CB -0.190 31.549 31.823 -0.141 0.000 0.993 235 V HN 0.852 nan 8.190 nan 0.000 0.477 236 I N 3.022 123.482 120.570 -0.183 0.000 2.867 236 I HA 0.164 4.334 4.170 -0.000 0.000 0.265 236 I C 0.836 176.880 176.117 -0.120 0.000 1.162 236 I CA 1.059 62.271 61.300 -0.147 0.000 1.471 236 I CB -0.222 37.662 38.000 -0.193 0.000 1.123 236 I HN 0.701 nan 8.210 nan 0.000 0.440 237 Q N -0.099 119.610 119.800 -0.151 0.000 2.426 237 Q HA 0.360 4.700 4.340 -0.000 0.000 0.278 237 Q C -1.519 174.494 176.000 0.021 0.000 1.007 237 Q CA -0.293 55.477 55.803 -0.055 0.000 0.850 237 Q CB 2.630 31.338 28.738 -0.051 0.000 1.427 237 Q HN 0.051 nan 8.270 nan 0.000 0.391 238 T N 1.113 115.751 114.554 0.140 0.000 2.856 238 T HA 0.823 5.173 4.350 -0.000 0.000 0.283 238 T C -1.234 173.641 174.700 0.291 0.000 1.008 238 T CA -0.486 61.760 62.100 0.243 0.000 0.997 238 T CB 1.556 70.562 68.868 0.229 0.000 0.992 238 T HN 0.577 nan 8.240 nan 0.000 0.454 239 A N 1.977 124.977 122.820 0.300 0.000 2.569 239 A HA 0.773 5.093 4.320 -0.000 0.000 0.282 239 A C 0.806 178.359 177.584 -0.050 0.000 1.165 239 A CA -0.022 52.071 52.037 0.094 0.000 0.747 239 A CB 0.111 19.106 19.000 -0.007 0.000 1.215 239 A HN 1.420 nan 8.150 nan 0.000 0.431 240 G N 1.396 110.126 108.800 -0.117 0.000 2.651 240 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.315 240 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.315 240 G C 0.643 175.411 174.900 -0.220 0.000 1.258 240 G CA 1.255 46.158 45.100 -0.329 0.000 1.002 240 G HN 1.050 nan 8.290 nan 0.000 0.551 241 Y N 2.847 123.057 120.300 -0.149 0.000 2.583 241 Y HA 0.185 4.735 4.550 -0.000 0.000 0.293 241 Y C 2.116 178.153 175.900 0.229 0.000 1.157 241 Y CA 1.172 59.293 58.100 0.036 0.000 1.315 241 Y CB 0.058 38.512 38.460 -0.009 0.000 1.021 241 Y HN 0.205 nan 8.280 nan 0.000 0.536 242 R N 1.061 121.747 120.500 0.309 0.000 2.312 242 R HA 0.499 4.839 4.340 -0.000 0.000 0.311 242 R C -0.556 176.030 176.300 0.477 0.000 1.004 242 R CA -0.661 55.652 56.100 0.354 0.000 0.902 242 R CB 1.534 31.958 30.300 0.206 0.000 1.073 242 R HN -0.051 nan 8.270 nan 0.000 0.457 243 V N 0.665 120.816 119.914 0.396 0.000 2.581 243 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 243 V C -0.380 175.671 176.094 -0.073 0.000 1.041 243 V CA -1.291 61.118 62.300 0.181 0.000 0.907 243 V CB 1.643 33.483 31.823 0.029 0.000 0.994 243 V HN 0.560 nan 8.190 nan 0.000 0.442 244 L N 5.100 125.995 121.223 -0.546 0.000 2.275 244 L HA 0.651 4.990 4.340 -0.000 0.000 0.288 244 L C -0.579 175.864 176.870 -0.712 0.000 1.046 244 L CA -0.008 54.172 54.840 -1.100 0.000 0.805 244 L CB 0.753 41.954 42.059 -1.430 0.000 1.193 244 L HN 0.744 nan 8.230 nan 0.000 0.426 245 L N 5.212 125.899 121.223 -0.894 0.000 2.342 245 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 245 L C -0.327 176.109 176.870 -0.723 0.000 1.008 245 L CA -0.833 53.497 54.840 -0.851 0.000 0.818 245 L CB 1.960 43.228 42.059 -1.318 0.000 1.296 245 L HN 0.623 nan 8.230 nan 0.000 0.427 246 R N 1.482 121.774 120.500 -0.347 0.000 2.439 246 R HA 0.363 4.702 4.340 -0.000 0.000 0.310 246 R C -1.347 175.045 176.300 0.153 0.000 0.955 246 R CA -0.647 55.388 56.100 -0.109 0.000 0.853 246 R CB 0.992 31.278 30.300 -0.024 0.000 1.171 246 R HN 0.343 nan 8.270 nan 0.000 0.449 247 Y N 2.457 122.991 120.300 0.390 0.000 2.717 247 Y HA -0.066 4.484 4.550 -0.000 0.000 0.330 247 Y C 0.749 177.034 175.900 0.642 0.000 1.217 247 Y CA 0.571 59.036 58.100 0.608 0.000 1.506 247 Y CB 0.413 39.313 38.460 0.733 0.000 1.268 247 Y HN 0.414 nan 8.280 nan 0.000 0.561 248 E N 1.684 122.315 120.200 0.717 0.000 2.452 248 E HA 0.136 4.486 4.350 -0.000 0.000 0.261 248 E C 1.193 178.352 176.600 0.931 0.000 0.987 248 E CA 1.140 57.919 56.400 0.631 0.000 0.926 248 E CB 0.481 30.373 29.700 0.320 0.000 0.934 248 E HN 0.900 nan 8.360 nan 0.000 0.452 249 G N 2.738 112.063 108.800 0.874 0.000 2.213 249 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.226 249 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.226 249 G C 0.792 175.935 174.900 0.406 0.000 0.992 249 G CA 0.067 45.618 45.100 0.752 0.000 0.632 249 G HN 0.472 nan 8.290 nan 0.000 0.511 250 F N 1.267 121.448 119.950 0.384 0.000 2.367 250 F HA 0.209 4.736 4.527 -0.000 0.000 0.298 250 F C 1.988 177.919 175.800 0.218 0.000 1.094 250 F CA 1.828 59.977 58.000 0.249 0.000 1.409 250 F CB 0.061 39.206 39.000 0.242 0.000 1.064 250 F HN 0.450 nan 8.300 nan 0.000 0.528 251 E N -0.881 119.571 120.200 0.420 0.000 3.242 251 E HA -0.383 3.967 4.350 -0.000 0.000 0.415 251 E C 0.658 177.395 176.600 0.228 0.000 1.511 251 E CA 1.489 58.071 56.400 0.304 0.000 1.206 251 E CB -1.408 28.460 29.700 0.281 0.000 1.484 251 E HN 0.255 nan 8.360 nan 0.000 0.468 252 N N 1.550 120.364 118.700 0.190 0.000 2.236 252 N HA 0.004 4.744 4.740 -0.000 0.000 0.196 252 N C -0.444 175.157 175.510 0.152 0.000 1.114 252 N CA 0.269 53.404 53.050 0.143 0.000 0.859 252 N CB 0.214 38.766 38.487 0.108 0.000 0.982 252 N HN 0.200 nan 8.380 nan 0.000 0.493 253 D N 0.772 121.305 120.400 0.221 0.000 2.352 253 D HA 0.215 4.855 4.640 -0.000 0.000 0.245 253 D C 0.500 176.934 176.300 0.224 0.000 1.224 253 D CA -0.249 53.904 54.000 0.254 0.000 0.879 253 D CB 0.941 41.957 40.800 0.360 0.000 1.057 253 D HN 0.103 nan 8.370 nan 0.000 0.491 254 A N 2.892 125.785 122.820 0.121 0.000 2.308 254 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 254 A C 1.912 179.501 177.584 0.008 0.000 1.216 254 A CA 0.452 52.511 52.037 0.037 0.000 0.864 254 A CB -0.256 18.753 19.000 0.014 0.000 0.902 254 A HN 0.547 nan 8.150 nan 0.000 0.499 255 S N -0.647 115.101 115.700 0.080 0.000 2.442 255 S HA -0.172 4.298 4.470 -0.000 0.000 0.236 255 S C 1.039 175.572 174.600 -0.112 0.000 1.007 255 S CA 1.541 59.766 58.200 0.042 0.000 0.965 255 S CB -0.561 62.730 63.200 0.153 0.000 0.773 255 S HN 0.675 nan 8.310 nan 0.000 0.504 256 H N 0.968 119.891 119.070 -0.243 0.000 2.486 256 H HA 0.428 4.984 4.556 -0.000 0.000 0.284 256 H C -0.732 174.474 175.328 -0.203 0.000 1.103 256 H CA -0.799 55.075 56.048 -0.290 0.000 1.089 256 H CB -0.072 29.343 29.762 -0.579 0.000 1.603 256 H HN 0.311 nan 8.280 nan 0.000 0.557 257 D N 1.024 121.358 120.400 -0.110 0.000 2.399 257 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 257 D C 0.209 176.469 176.300 -0.067 0.000 1.133 257 D CA 0.375 54.283 54.000 -0.153 0.000 0.890 257 D CB 0.680 41.321 40.800 -0.265 0.000 1.201 257 D HN 0.302 nan 8.370 nan 0.000 0.432 258 F N -1.855 117.875 119.950 -0.367 0.000 2.631 258 F HA 0.633 5.160 4.527 -0.000 0.000 0.308 258 F C -1.390 174.228 175.800 -0.304 0.000 1.097 258 F CA -1.507 56.335 58.000 -0.263 0.000 0.952 258 F CB 0.810 39.700 39.000 -0.183 0.000 1.307 258 F HN 0.162 nan 8.300 nan 0.000 0.450 259 W N 1.488 122.806 121.300 0.030 0.000 2.375 259 W HA 0.619 5.278 4.660 -0.000 0.000 0.336 259 W C -0.656 175.865 176.519 0.003 0.000 1.160 259 W CA -0.547 56.774 57.345 -0.040 0.000 1.266 259 W CB 1.713 31.203 29.460 0.050 0.000 1.195 259 W HN 0.835 nan 8.180 nan 0.000 0.599 260 C N 4.820 124.253 119.300 0.222 0.000 2.551 260 C HA 0.386 4.846 4.460 -0.000 0.000 0.332 260 C C -0.560 174.552 174.990 0.204 0.000 1.139 260 C CA -0.944 58.175 59.018 0.167 0.000 1.328 260 C CB 0.212 27.963 27.740 0.018 0.000 1.903 260 C HN 0.651 nan 8.230 nan 0.000 0.459 261 N N 4.424 123.236 118.700 0.186 0.000 2.458 261 N HA 0.213 4.953 4.740 -0.000 0.000 0.270 261 N C 0.859 176.469 175.510 0.167 0.000 1.102 261 N CA -0.068 53.093 53.050 0.185 0.000 0.967 261 N CB 0.968 39.535 38.487 0.133 0.000 1.078 261 N HN 0.872 nan 8.380 nan 0.000 0.471 262 L N 2.535 123.912 121.223 0.256 0.000 2.456 262 L HA 0.003 4.343 4.340 -0.000 0.000 0.224 262 L C 1.887 178.953 176.870 0.326 0.000 1.148 262 L CA 0.613 55.636 54.840 0.306 0.000 0.825 262 L CB -0.117 42.224 42.059 0.469 0.000 0.937 262 L HN 0.611 nan 8.230 nan 0.000 0.450 263 G N -0.369 108.516 108.800 0.142 0.000 3.262 263 G HA2 0.004 3.963 3.960 -0.000 0.000 0.228 263 G HA3 0.004 3.963 3.960 -0.000 0.000 0.228 263 G C 0.686 175.674 174.900 0.146 0.000 1.197 263 G CA 0.196 45.356 45.100 0.102 0.000 0.819 263 G HN 0.341 nan 8.290 nan 0.000 0.531 264 T N -2.518 112.076 114.554 0.067 0.000 2.902 264 T HA 0.371 4.721 4.350 -0.000 0.000 0.280 264 T C 1.613 176.191 174.700 -0.203 0.000 0.992 264 T CA -0.034 62.054 62.100 -0.020 0.000 1.015 264 T CB 1.816 70.678 68.868 -0.011 0.000 1.044 264 T HN 0.323 nan 8.240 nan 0.000 0.520 265 V N -1.107 118.656 119.914 -0.251 0.000 2.719 265 V HA 0.046 4.166 4.120 -0.000 0.000 0.252 265 V C 1.271 177.102 176.094 -0.439 0.000 1.065 265 V CA 1.367 63.408 62.300 -0.432 0.000 1.086 265 V CB -1.022 30.654 31.823 -0.244 0.000 0.700 265 V HN 0.925 nan 8.190 nan 0.000 0.467 266 D N 0.905 121.125 120.400 -0.301 0.000 2.538 266 D HA 0.223 4.863 4.640 -0.000 0.000 0.234 266 D C 0.191 176.210 176.300 -0.468 0.000 1.191 266 D CA 0.000 53.824 54.000 -0.294 0.000 0.828 266 D CB 0.307 41.110 40.800 0.004 0.000 0.981 266 D HN 0.426 nan 8.370 nan 0.000 0.490 267 V N 0.492 119.981 119.914 -0.708 0.000 2.604 267 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 267 V C -1.417 174.195 176.094 -0.804 0.000 1.043 267 V CA -0.502 61.479 62.300 -0.532 0.000 0.888 267 V CB 2.034 33.735 31.823 -0.204 0.000 0.995 267 V HN 0.347 nan 8.190 nan 0.000 0.429 268 H N 4.286 123.207 119.070 -0.248 0.000 2.977 268 H HA 0.507 5.063 4.556 -0.000 0.000 0.350 268 H C -2.852 172.394 175.328 -0.137 0.000 1.238 268 H CA -1.942 53.926 56.048 -0.300 0.000 1.124 268 H CB 2.137 31.518 29.762 -0.635 0.000 1.866 268 H HN 0.400 nan 8.280 nan 0.000 0.550 269 P HA 0.035 nan 4.420 nan 0.000 0.275 269 P C 0.275 177.628 177.300 0.088 0.000 1.227 269 P CA -0.473 62.656 63.100 0.048 0.000 0.781 269 P CB 0.518 32.269 31.700 0.085 0.000 0.906 270 I N 1.959 122.549 120.570 0.034 0.000 2.906 270 I HA -0.047 4.123 4.170 -0.000 0.000 0.302 270 I C 1.847 177.993 176.117 0.049 0.000 1.220 270 I CA 1.681 62.999 61.300 0.030 0.000 1.441 270 I CB -1.510 36.482 38.000 -0.014 0.000 1.336 270 I HN 0.861 nan 8.210 nan 0.000 0.565 271 G N 5.660 114.490 108.800 0.050 0.000 2.213 271 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.226 271 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.226 271 G C 0.724 175.644 174.900 0.033 0.000 0.992 271 G CA 0.393 45.509 45.100 0.026 0.000 0.632 271 G HN 0.724 nan 8.290 nan 0.000 0.511 272 W N 0.852 122.087 121.300 -0.109 0.000 2.338 272 W HA -0.079 4.581 4.660 -0.000 0.000 0.304 272 W C 2.538 178.901 176.519 -0.260 0.000 1.212 272 W CA 2.571 59.804 57.345 -0.188 0.000 1.264 272 W CB -0.538 28.771 29.460 -0.252 0.000 1.142 272 W HN 0.346 nan 8.180 nan 0.000 0.512 273 C N 0.371 119.652 119.300 -0.033 0.000 2.413 273 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 273 C C 3.099 177.936 174.990 -0.255 0.000 1.228 273 C CA 1.963 60.867 59.018 -0.190 0.000 1.731 273 C CB -1.656 26.074 27.740 -0.016 0.000 2.042 273 C HN 0.522 nan 8.230 nan 0.000 0.468 274 A N 0.257 122.986 122.820 -0.152 0.000 1.883 274 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 274 A C 2.005 179.476 177.584 -0.189 0.000 1.186 274 A CA 1.799 53.759 52.037 -0.128 0.000 0.624 274 A CB -0.670 18.285 19.000 -0.073 0.000 0.822 274 A HN 0.619 nan 8.150 nan 0.000 0.444 275 I N -0.064 120.361 120.570 -0.242 0.000 2.361 275 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 275 I C 1.087 176.981 176.117 -0.372 0.000 1.133 275 I CA 1.080 62.218 61.300 -0.270 0.000 1.413 275 I CB -0.271 37.583 38.000 -0.244 0.000 1.073 275 I HN 0.346 nan 8.210 nan 0.000 0.424 276 N N 0.694 119.046 118.700 -0.579 0.000 2.251 276 N HA 0.054 4.794 4.740 -0.000 0.000 0.217 276 N C -0.060 175.206 175.510 -0.407 0.000 1.124 276 N CA 0.251 52.917 53.050 -0.640 0.000 0.843 276 N CB 0.521 38.236 38.487 -1.285 0.000 1.024 276 N HN 0.131 nan 8.380 nan 0.000 0.501 277 S N 0.564 116.098 115.700 -0.276 0.000 3.410 277 S HA -0.180 4.290 4.470 -0.000 0.000 0.369 277 S C 0.219 174.746 174.600 -0.122 0.000 0.961 277 S CA 0.914 59.019 58.200 -0.158 0.000 1.248 277 S CB -1.044 62.094 63.200 -0.103 0.000 0.914 277 S HN 0.260 nan 8.310 nan 0.000 0.497 278 K N 0.449 120.759 120.400 -0.150 0.000 2.168 278 K HA 0.670 4.989 4.320 -0.000 0.000 0.239 278 K C 0.458 177.095 176.600 0.060 0.000 0.999 278 K CA -0.931 55.351 56.287 -0.007 0.000 0.900 278 K CB 0.663 33.164 32.500 0.001 0.000 1.111 278 K HN 0.231 nan 8.250 nan 0.000 0.452 279 I N 2.060 122.731 120.570 0.169 0.000 2.474 279 I HA 0.329 4.498 4.170 -0.000 0.000 0.294 279 I C -0.015 176.252 176.117 0.251 0.000 1.005 279 I CA -0.837 60.560 61.300 0.162 0.000 1.113 279 I CB 1.286 39.357 38.000 0.118 0.000 1.289 279 I HN 0.306 nan 8.210 nan 0.000 0.436 280 L N 5.898 127.263 121.223 0.237 0.000 2.265 280 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 280 L C -0.432 176.652 176.870 0.357 0.000 1.058 280 L CA -0.549 54.499 54.840 0.347 0.000 0.809 280 L CB 1.310 43.528 42.059 0.265 0.000 1.179 280 L HN 0.230 nan 8.230 nan 0.000 0.429 281 V N 5.167 125.254 119.914 0.288 0.000 2.540 281 V HA 0.386 4.505 4.120 -0.000 0.000 0.302 281 V C -2.203 173.530 176.094 -0.601 0.000 1.035 281 V CA -1.919 60.345 62.300 -0.060 0.000 0.873 281 V CB 2.145 33.903 31.823 -0.108 0.000 0.992 281 V HN 0.562 nan 8.190 nan 0.000 0.428 282 P HA 0.215 nan 4.420 nan 0.000 0.268 282 P C -2.669 173.883 177.300 -1.247 0.000 1.205 282 P CA -1.338 60.442 63.100 -2.199 0.000 0.771 282 P CB -0.160 30.460 31.700 -1.800 0.000 0.858 283 P HA -0.036 nan 4.420 nan 0.000 0.264 283 P C 0.938 177.961 177.300 -0.461 0.000 1.183 283 P CA 0.250 62.922 63.100 -0.715 0.000 0.763 283 P CB 0.354 31.705 31.700 -0.581 0.000 0.807 284 R N 2.083 122.401 120.500 -0.303 0.000 2.189 284 R HA -0.091 4.249 4.340 -0.000 0.000 0.223 284 R C 0.978 177.263 176.300 -0.023 0.000 1.092 284 R CA 1.627 57.628 56.100 -0.166 0.000 0.989 284 R CB -1.196 28.978 30.300 -0.209 0.000 0.876 284 R HN 0.274 nan 8.270 nan 0.000 0.457 285 T N 2.091 116.568 114.554 -0.128 0.000 2.788 285 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 285 T C 1.764 176.288 174.700 -0.295 0.000 1.044 285 T CA 1.752 63.752 62.100 -0.166 0.000 1.139 285 T CB -0.175 68.554 68.868 -0.231 0.000 0.867 285 T HN 0.593 nan 8.240 nan 0.000 0.454 286 I N -0.233 120.084 120.570 -0.423 0.000 4.082 286 I HA 0.239 4.409 4.170 -0.000 0.000 0.337 286 I C 2.266 178.258 176.117 -0.209 0.000 1.352 286 I CA -0.263 60.772 61.300 -0.442 0.000 1.097 286 I CB -0.591 37.040 38.000 -0.616 0.000 1.048 286 I HN 0.218 nan 8.210 nan 0.000 0.393 287 H N 2.895 121.827 119.070 -0.231 0.000 2.400 287 H HA -0.176 4.379 4.556 -0.000 0.000 0.295 287 H C 1.664 177.093 175.328 0.167 0.000 1.118 287 H CA 2.002 57.993 56.048 -0.095 0.000 1.256 287 H CB -0.273 29.368 29.762 -0.202 0.000 1.365 287 H HN 0.475 nan 8.280 nan 0.000 0.502 288 A N 1.035 123.412 122.820 -0.737 0.000 2.278 288 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 288 A C 2.308 179.658 177.584 -0.390 0.000 1.213 288 A CA -0.056 51.677 52.037 -0.507 0.000 0.840 288 A CB -0.307 18.326 19.000 -0.612 0.000 0.866 288 A HN 0.356 nan 8.150 nan 0.000 0.489 289 K N -0.976 119.168 120.400 -0.427 0.000 2.103 289 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 289 K C -0.633 175.192 176.600 -1.292 0.000 1.048 289 K CA 1.057 56.824 56.287 -0.867 0.000 0.930 289 K CB -0.087 31.779 32.500 -1.057 0.000 0.716 289 K HN 0.499 nan 8.250 nan 0.000 0.444 290 F N -2.295 117.287 119.950 -0.612 0.000 2.613 290 F HA 0.189 4.716 4.527 -0.000 0.000 0.314 290 F C 1.155 176.649 175.800 -0.511 0.000 1.075 290 F CA -0.910 56.654 58.000 -0.725 0.000 0.945 290 F CB 1.707 39.955 39.000 -1.254 0.000 1.310 290 F HN -0.316 nan 8.300 nan 0.000 0.467 291 T N -1.412 113.075 114.554 -0.111 0.000 2.925 291 T HA -0.058 4.292 4.350 -0.000 0.000 0.245 291 T C 0.178 174.868 174.700 -0.015 0.000 1.025 291 T CA 0.933 63.017 62.100 -0.027 0.000 1.149 291 T CB -0.149 68.723 68.868 0.006 0.000 0.866 291 T HN 0.456 nan 8.240 nan 0.000 0.437 292 D N 0.218 120.587 120.400 -0.052 0.000 2.517 292 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 292 D C 0.074 176.375 176.300 0.001 0.000 1.158 292 D CA -0.477 53.528 54.000 0.008 0.000 0.992 292 D CB -0.309 40.488 40.800 -0.004 0.000 1.058 292 D HN 0.339 nan 8.370 nan 0.000 0.516 293 W N 2.387 123.798 121.300 0.186 0.000 2.388 293 W HA -0.056 4.604 4.660 -0.000 0.000 0.294 293 W C 2.422 179.066 176.519 0.208 0.000 1.212 293 W CA 0.350 57.859 57.345 0.274 0.000 1.271 293 W CB 0.155 29.860 29.460 0.408 0.000 1.126 293 W HN 0.313 nan 8.180 nan 0.000 0.535 294 K N 0.305 120.919 120.400 0.355 0.000 2.026 294 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 294 K C 2.299 178.966 176.600 0.111 0.000 1.048 294 K CA 1.712 58.121 56.287 0.202 0.000 0.929 294 K CB -0.814 31.774 32.500 0.147 0.000 0.713 294 K HN 0.176 nan 8.250 nan 0.000 0.439 295 G N 0.250 109.094 108.800 0.074 0.000 2.469 295 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 295 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 295 G C 1.396 176.278 174.900 -0.030 0.000 1.150 295 G CA 1.145 46.248 45.100 0.005 0.000 0.763 295 G HN 0.456 nan 8.290 nan 0.000 0.561 296 Y N 1.259 121.461 120.300 -0.164 0.000 2.114 296 Y HA -0.046 4.504 4.550 -0.000 0.000 0.284 296 Y C 2.667 178.517 175.900 -0.083 0.000 1.143 296 Y CA 1.539 59.481 58.100 -0.263 0.000 1.135 296 Y CB -0.431 37.711 38.460 -0.531 0.000 0.980 296 Y HN 0.113 nan 8.280 nan 0.000 0.499 297 L N -0.504 120.758 121.223 0.065 0.000 2.042 297 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 297 L C 2.655 179.443 176.870 -0.137 0.000 1.076 297 L CA 1.937 56.736 54.840 -0.069 0.000 0.749 297 L CB -0.596 41.448 42.059 -0.025 0.000 0.893 297 L HN 0.327 nan 8.230 nan 0.000 0.432 298 M N -0.026 119.521 119.600 -0.089 0.000 2.229 298 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 298 M C 2.732 178.966 176.300 -0.111 0.000 1.063 298 M CA 2.016 57.267 55.300 -0.082 0.000 1.114 298 M CB -0.154 32.418 32.600 -0.048 0.000 1.387 298 M HN 0.247 nan 8.290 nan 0.000 0.420 299 K N 0.264 120.571 120.400 -0.156 0.000 2.007 299 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 299 K C 1.766 178.245 176.600 -0.203 0.000 1.047 299 K CA 1.347 57.529 56.287 -0.175 0.000 0.937 299 K CB -0.977 31.398 32.500 -0.208 0.000 0.718 299 K HN 0.306 nan 8.250 nan 0.000 0.438 300 R N 0.005 120.323 120.500 -0.304 0.000 2.170 300 R HA 0.001 4.341 4.340 -0.000 0.000 0.242 300 R C 2.186 178.391 176.300 -0.158 0.000 1.145 300 R CA 1.260 57.205 56.100 -0.258 0.000 0.984 300 R CB -0.631 29.470 30.300 -0.330 0.000 0.869 300 R HN 0.487 nan 8.270 nan 0.000 0.455 301 L N 0.354 121.493 121.223 -0.140 0.000 2.477 301 L HA 0.067 4.407 4.340 -0.000 0.000 0.220 301 L C 0.320 177.141 176.870 -0.081 0.000 1.106 301 L CA -0.109 54.670 54.840 -0.102 0.000 0.851 301 L CB 0.339 42.342 42.059 -0.094 0.000 0.994 301 L HN -0.198 nan 8.230 nan 0.000 0.462 302 V N 1.418 121.284 119.914 -0.081 0.000 2.509 302 V HA 0.100 4.220 4.120 -0.000 0.000 0.297 302 V C 1.384 177.444 176.094 -0.057 0.000 1.014 302 V CA 1.097 63.359 62.300 -0.063 0.000 1.127 302 V CB 0.001 31.787 31.823 -0.062 0.000 0.925 302 V HN 0.630 nan 8.190 nan 0.000 0.480 303 G N 3.902 112.673 108.800 -0.048 0.000 2.153 303 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.252 303 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.252 303 G C 0.299 175.170 174.900 -0.048 0.000 0.994 303 G CA 0.367 45.441 45.100 -0.044 0.000 0.698 303 G HN 1.248 nan 8.290 nan 0.000 0.521 304 S N -1.043 114.624 115.700 -0.055 0.000 2.713 304 S HA 0.856 5.326 4.470 -0.000 0.000 0.283 304 S C 0.284 174.848 174.600 -0.060 0.000 1.161 304 S CA -0.724 57.440 58.200 -0.060 0.000 0.999 304 S CB 1.913 65.073 63.200 -0.067 0.000 1.039 304 S HN 0.545 nan 8.310 nan 0.000 0.548 305 R N -0.322 120.136 120.500 -0.070 0.000 2.787 305 R HA 0.754 5.094 4.340 -0.000 0.000 0.271 305 R C -0.309 175.935 176.300 -0.093 0.000 0.993 305 R CA -0.723 55.330 56.100 -0.078 0.000 0.993 305 R CB 1.872 32.120 30.300 -0.087 0.000 1.155 305 R HN 0.763 nan 8.270 nan 0.000 0.486 306 T N 0.215 114.710 114.554 -0.099 0.000 2.716 306 T HA 0.462 4.811 4.350 -0.000 0.000 0.286 306 T C -0.598 174.003 174.700 -0.166 0.000 1.052 306 T CA -0.765 61.263 62.100 -0.120 0.000 1.024 306 T CB 0.863 69.683 68.868 -0.079 0.000 1.349 306 T HN 0.303 nan 8.240 nan 0.000 0.525 307 L N 2.493 123.584 121.223 -0.220 0.000 2.483 307 L HA 0.271 4.611 4.340 -0.000 0.000 0.275 307 L C -1.909 174.884 176.870 -0.127 0.000 1.220 307 L CA -1.559 53.090 54.840 -0.319 0.000 0.833 307 L CB -0.040 41.754 42.059 -0.441 0.000 1.102 307 L HN 0.547 nan 8.230 nan 0.000 0.490 308 P HA -0.037 nan 4.420 nan 0.000 0.267 308 P C 0.869 178.250 177.300 0.136 0.000 1.200 308 P CA -0.250 62.903 63.100 0.089 0.000 0.772 308 P CB 0.534 32.352 31.700 0.197 0.000 0.855 309 V N 1.429 121.411 119.914 0.114 0.000 2.380 309 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 309 V C 1.202 177.397 176.094 0.169 0.000 1.063 309 V CA 2.478 64.852 62.300 0.122 0.000 1.055 309 V CB -1.192 30.688 31.823 0.094 0.000 0.657 309 V HN 0.650 nan 8.190 nan 0.000 0.455 310 D N -1.918 118.586 120.400 0.174 0.000 2.462 310 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 310 D C 1.381 177.806 176.300 0.209 0.000 1.173 310 D CA -0.454 53.648 54.000 0.169 0.000 0.831 310 D CB -0.505 40.363 40.800 0.113 0.000 1.001 310 D HN 0.308 nan 8.370 nan 0.000 0.499 311 F N 1.512 121.513 119.950 0.085 0.000 2.063 311 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 311 F C 2.185 178.044 175.800 0.098 0.000 1.109 311 F CA 1.917 59.966 58.000 0.081 0.000 1.212 311 F CB -0.106 38.934 39.000 0.067 0.000 0.973 311 F HN 0.137 nan 8.300 nan 0.000 0.480 312 H N -0.458 118.722 119.070 0.183 0.000 2.395 312 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 312 H C 2.166 177.498 175.328 0.006 0.000 1.070 312 H CA 2.034 58.115 56.048 0.054 0.000 1.356 312 H CB -0.256 29.566 29.762 0.100 0.000 1.401 312 H HN 0.341 nan 8.280 nan 0.000 0.524 313 I N 0.590 121.215 120.570 0.092 0.000 2.099 313 I HA -0.332 3.838 4.170 -0.000 0.000 0.239 313 I C 2.308 178.393 176.117 -0.054 0.000 1.066 313 I CA 1.645 62.959 61.300 0.025 0.000 1.324 313 I CB -0.218 37.828 38.000 0.076 0.000 1.037 313 I HN 0.254 nan 8.210 nan 0.000 0.401 314 K N 0.041 120.415 120.400 -0.045 0.000 2.059 314 K HA -0.285 4.034 4.320 -0.000 0.000 0.212 314 K C 2.181 178.691 176.600 -0.150 0.000 1.050 314 K CA 1.970 58.210 56.287 -0.078 0.000 0.927 314 K CB -0.359 32.108 32.500 -0.055 0.000 0.714 314 K HN 0.380 nan 8.250 nan 0.000 0.447 315 M N 1.304 120.755 119.600 -0.250 0.000 2.086 315 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 315 M C 2.266 178.397 176.300 -0.281 0.000 1.067 315 M CA 1.724 56.848 55.300 -0.293 0.000 1.116 315 M CB -0.115 32.244 32.600 -0.402 0.000 1.348 315 M HN 0.113 nan 8.290 nan 0.000 0.407 316 V N -0.871 118.850 119.914 -0.322 0.000 2.407 316 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 316 V C 2.180 178.166 176.094 -0.180 0.000 1.055 316 V CA 2.397 64.545 62.300 -0.254 0.000 1.049 316 V CB -2.187 29.499 31.823 -0.230 0.000 0.662 316 V HN 0.634 nan 8.190 nan 0.000 0.455 317 E N 1.366 121.481 120.200 -0.141 0.000 2.110 317 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 317 E C 2.404 178.916 176.600 -0.147 0.000 0.988 317 E CA 2.007 58.341 56.400 -0.112 0.000 0.804 317 E CB -1.103 28.558 29.700 -0.065 0.000 0.745 317 E HN 1.042 nan 8.360 nan 0.000 0.458 318 S N -0.755 114.848 115.700 -0.161 0.000 2.428 318 S HA 0.003 4.473 4.470 -0.000 0.000 0.230 318 S C 1.880 176.264 174.600 -0.361 0.000 1.014 318 S CA 1.218 59.319 58.200 -0.164 0.000 0.957 318 S CB -0.226 62.926 63.200 -0.079 0.000 0.784 318 S HN 0.497 nan 8.310 nan 0.000 0.499 319 M N 0.604 119.948 119.600 -0.427 0.000 2.551 319 M HA 0.331 4.811 4.480 -0.000 0.000 0.252 319 M C -0.050 175.740 176.300 -0.851 0.000 1.219 319 M CA -0.019 54.830 55.300 -0.753 0.000 0.978 319 M CB 0.165 32.623 32.600 -0.236 0.000 1.533 319 M HN 0.008 nan 8.290 nan 0.000 0.474 320 K N 0.879 120.914 120.400 -0.608 0.000 2.231 320 K HA 0.235 4.555 4.320 -0.000 0.000 0.275 320 K C -1.394 175.005 176.600 -0.335 0.000 1.105 320 K CA -0.120 55.977 56.287 -0.317 0.000 0.931 320 K CB 0.274 32.673 32.500 -0.168 0.000 1.296 320 K HN 0.015 nan 8.250 nan 0.000 0.446 321 Y N 3.902 124.213 120.300 0.018 0.000 2.309 321 Y HA 0.140 4.690 4.550 -0.000 0.000 0.327 321 Y C -1.038 174.882 175.900 0.034 0.000 1.172 321 Y CA -1.888 56.230 58.100 0.031 0.000 1.280 321 Y CB 0.641 39.112 38.460 0.019 0.000 1.234 321 Y HN 0.574 nan 8.280 nan 0.000 0.512 322 P HA -0.091 nan 4.420 nan 0.000 0.218 322 P C 0.326 177.694 177.300 0.112 0.000 1.152 322 P CA 0.827 64.008 63.100 0.136 0.000 0.826 322 P CB 0.010 31.797 31.700 0.144 0.000 0.790 323 F N 2.408 122.430 119.950 0.121 0.000 2.472 323 F HA 0.491 5.018 4.527 -0.000 0.000 0.364 323 F C 1.057 176.898 175.800 0.069 0.000 1.090 323 F CA -0.720 57.322 58.000 0.070 0.000 1.188 323 F CB -0.644 38.380 39.000 0.040 0.000 1.105 323 F HN -0.049 nan 8.300 nan 0.000 0.536 324 R N 1.447 121.974 120.500 0.045 0.000 2.960 324 R HA 0.465 4.805 4.340 -0.000 0.000 0.249 324 R C -0.285 176.022 176.300 0.012 0.000 1.192 324 R CA -1.021 55.103 56.100 0.040 0.000 1.035 324 R CB 1.032 31.357 30.300 0.042 0.000 1.234 324 R HN 0.820 nan 8.270 nan 0.000 0.493 325 Q N 0.482 120.286 119.800 0.005 0.000 2.392 325 Q HA 0.125 4.465 4.340 -0.000 0.000 0.262 325 Q C 0.613 176.607 176.000 -0.012 0.000 1.003 325 Q CA 1.613 57.407 55.803 -0.013 0.000 0.888 325 Q CB 1.174 29.904 28.738 -0.014 0.000 1.260 325 Q HN 0.875 nan 8.270 nan 0.000 0.435 326 G N 2.513 111.300 108.800 -0.022 0.000 2.205 326 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 326 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 326 G C 0.358 175.252 174.900 -0.011 0.000 0.980 326 G CA 0.323 45.413 45.100 -0.015 0.000 0.632 326 G HN 0.524 nan 8.290 nan 0.000 0.533 327 M N 0.425 120.018 119.600 -0.012 0.000 2.233 327 M HA 0.486 4.966 4.480 -0.000 0.000 0.350 327 M C 0.565 176.857 176.300 -0.012 0.000 1.176 327 M CA 0.280 55.577 55.300 -0.005 0.000 1.150 327 M CB 0.795 33.396 32.600 0.002 0.000 1.530 327 M HN 0.310 nan 8.290 nan 0.000 0.459 328 R N 1.990 122.488 120.500 -0.002 0.000 2.621 328 R HA 0.929 5.268 4.340 -0.000 0.000 0.292 328 R C -0.425 175.880 176.300 0.008 0.000 0.969 328 R CA -0.595 55.505 56.100 -0.001 0.000 0.887 328 R CB 0.971 31.274 30.300 0.005 0.000 1.180 328 R HN 0.609 nan 8.270 nan 0.000 0.450 329 L N -0.672 120.554 121.223 0.006 0.000 2.741 329 L HA 0.698 5.037 4.340 -0.000 0.000 0.256 329 L C -1.150 175.735 176.870 0.025 0.000 1.084 329 L CA -1.141 53.710 54.840 0.017 0.000 1.021 329 L CB 0.837 nan 42.059 nan 0.000 1.588 329 L HN 0.706 nan 8.230 nan 0.000 0.368 330 E N 0.495 120.715 120.200 0.033 0.000 2.171 330 E HA 0.637 4.987 4.350 -0.000 0.000 0.271 330 E C -1.158 175.447 176.600 0.009 0.000 0.916 330 E CA -0.825 55.604 56.400 0.047 0.000 0.774 330 E CB 2.311 32.072 29.700 0.102 0.000 1.128 330 E HN 0.808 nan 8.360 nan 0.000 0.403 331 V N 0.526 120.451 119.914 0.019 0.000 2.513 331 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 331 V C 0.538 176.612 176.094 -0.034 0.000 1.035 331 V CA -1.362 60.928 62.300 -0.017 0.000 0.889 331 V CB 1.064 32.873 31.823 -0.023 0.000 0.988 331 V HN 0.575 nan 8.190 nan 0.000 0.440 332 V N 0.211 120.087 119.914 -0.064 0.000 2.790 332 V HA 0.062 4.182 4.120 -0.000 0.000 0.304 332 V C 0.348 176.362 176.094 -0.135 0.000 1.142 332 V CA 0.300 62.566 62.300 -0.057 0.000 1.282 332 V CB 0.327 32.143 31.823 -0.012 0.000 0.877 332 V HN 1.006 nan 8.190 nan 0.000 0.504 333 D N 4.023 124.373 120.400 -0.083 0.000 2.339 333 D HA 0.132 4.772 4.640 -0.000 0.000 0.256 333 D C 1.292 177.499 176.300 -0.154 0.000 1.214 333 D CA 0.441 54.347 54.000 -0.156 0.000 0.877 333 D CB 1.815 42.545 40.800 -0.116 0.000 1.111 333 D HN 0.890 nan 8.370 nan 0.000 0.478 334 K N 1.414 121.684 120.400 -0.216 0.000 2.097 334 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 334 K C 1.840 178.404 176.600 -0.060 0.000 1.049 334 K CA 1.365 57.581 56.287 -0.119 0.000 0.933 334 K CB -1.011 31.454 32.500 -0.058 0.000 0.717 334 K HN 0.387 nan 8.250 nan 0.000 0.442 335 S N -0.674 114.974 115.700 -0.087 0.000 2.603 335 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 335 S C 0.728 175.300 174.600 -0.047 0.000 0.967 335 S CA 0.096 58.260 58.200 -0.059 0.000 0.920 335 S CB -0.189 62.969 63.200 -0.069 0.000 0.773 335 S HN 0.527 nan 8.310 nan 0.000 0.529 336 Q N 1.122 120.894 119.800 -0.047 0.000 3.737 336 Q HA 0.147 4.486 4.340 -0.000 0.000 0.182 336 Q C 0.374 176.387 176.000 0.021 0.000 0.855 336 Q CA 0.030 55.822 55.803 -0.018 0.000 0.781 336 Q CB 1.266 29.982 28.738 -0.038 0.000 1.464 336 Q HN 0.328 nan 8.270 nan 0.000 0.462 337 V N -0.562 119.387 119.914 0.058 0.000 3.078 337 V HA -0.068 4.052 4.120 -0.000 0.000 0.265 337 V C 1.482 177.694 176.094 0.198 0.000 1.122 337 V CA 1.876 64.243 62.300 0.112 0.000 1.141 337 V CB -0.501 31.384 31.823 0.104 0.000 0.735 337 V HN 0.511 nan 8.190 nan 0.000 0.498 338 S N 1.171 116.960 115.700 0.148 0.000 2.603 338 S HA 0.029 4.498 4.470 -0.000 0.000 0.229 338 S C 0.870 175.538 174.600 0.112 0.000 0.972 338 S CA 0.270 58.523 58.200 0.089 0.000 0.935 338 S CB -0.592 62.613 63.200 0.007 0.000 0.769 338 S HN 0.970 nan 8.310 nan 0.000 0.536 339 R N 0.586 121.246 120.500 0.268 0.000 2.621 339 R HA 0.561 4.901 4.340 -0.000 0.000 0.284 339 R C -0.602 175.832 176.300 0.223 0.000 0.998 339 R CA -0.674 55.599 56.100 0.289 0.000 0.895 339 R CB 1.043 31.403 30.300 0.101 0.000 1.195 339 R HN 0.105 nan 8.270 nan 0.000 0.450 340 T N -0.254 114.380 114.554 0.133 0.000 2.862 340 T HA 0.502 4.852 4.350 -0.000 0.000 0.276 340 T C -0.047 174.674 174.700 0.034 0.000 0.974 340 T CA -0.913 61.195 62.100 0.013 0.000 0.966 340 T CB 1.353 70.194 68.868 -0.046 0.000 1.072 340 T HN 0.668 nan 8.240 nan 0.000 0.538 341 R N 0.873 121.396 120.500 0.038 0.000 2.522 341 R HA 0.327 4.667 4.340 -0.000 0.000 0.273 341 R C -1.167 175.194 176.300 0.101 0.000 1.133 341 R CA -0.836 55.294 56.100 0.049 0.000 0.969 341 R CB 1.653 31.953 30.300 0.001 0.000 1.235 341 R HN 0.708 nan 8.270 nan 0.000 0.433 342 M N 3.101 122.753 119.600 0.086 0.000 2.290 342 M HA 0.180 4.660 4.480 -0.000 0.000 0.356 342 M C -0.679 175.685 176.300 0.107 0.000 1.448 342 M CA 0.887 56.235 55.300 0.081 0.000 0.993 342 M CB 0.745 33.380 32.600 0.058 0.000 1.934 342 M HN 0.634 nan 8.290 nan 0.000 0.461 343 A N 4.184 127.034 122.820 0.050 0.000 2.539 343 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 343 A C -1.250 176.307 177.584 -0.045 0.000 1.073 343 A CA -0.576 51.451 52.037 -0.017 0.000 0.700 343 A CB 1.479 20.417 19.000 -0.103 0.000 1.296 343 A HN 1.120 nan 8.150 nan 0.000 0.405 344 V N -0.429 119.438 119.914 -0.078 0.000 2.715 344 V HA 0.756 4.876 4.120 -0.000 0.000 0.310 344 V C -0.225 175.801 176.094 -0.113 0.000 1.054 344 V CA -0.787 61.469 62.300 -0.073 0.000 0.928 344 V CB 1.475 33.267 31.823 -0.051 0.000 1.007 344 V HN 0.796 nan 8.190 nan 0.000 0.437 345 V N 4.486 124.344 119.914 -0.094 0.000 2.390 345 V HA 0.085 4.205 4.120 -0.000 0.000 0.260 345 V C 1.113 177.137 176.094 -0.117 0.000 1.043 345 V CA 0.672 62.904 62.300 -0.114 0.000 1.047 345 V CB -0.137 31.640 31.823 -0.078 0.000 1.066 345 V HN 1.125 nan 8.190 nan 0.000 0.481 346 D N 3.962 124.260 120.400 -0.170 0.000 2.128 346 D HA -0.023 4.616 4.640 -0.000 0.000 0.213 346 D C 1.004 177.216 176.300 -0.146 0.000 0.983 346 D CA 1.435 55.339 54.000 -0.160 0.000 0.889 346 D CB 0.308 40.981 40.800 -0.213 0.000 1.018 346 D HN 0.617 nan 8.370 nan 0.000 0.448 347 T N -1.196 113.230 114.554 -0.213 0.000 2.932 347 T HA 0.659 5.008 4.350 -0.000 0.000 0.289 347 T C -0.329 174.317 174.700 -0.091 0.000 1.039 347 T CA -0.971 61.060 62.100 -0.115 0.000 1.024 347 T CB 2.235 71.081 68.868 -0.035 0.000 1.090 347 T HN -0.093 nan 8.240 nan 0.000 0.496 348 V N 2.217 122.126 119.914 -0.007 0.000 2.407 348 V HA 0.643 4.762 4.120 -0.000 0.000 0.291 348 V C -0.592 175.535 176.094 0.055 0.000 1.018 348 V CA -0.763 61.537 62.300 0.000 0.000 0.842 348 V CB 1.020 32.847 31.823 0.007 0.000 0.996 348 V HN 0.979 nan 8.190 nan 0.000 0.426 349 I N 3.657 124.269 120.570 0.070 0.000 2.497 349 I HA 0.681 4.851 4.170 -0.000 0.000 0.284 349 I C 0.842 176.956 176.117 -0.005 0.000 1.060 349 I CA 0.202 61.559 61.300 0.094 0.000 1.071 349 I CB 1.472 39.617 38.000 0.243 0.000 1.216 349 I HN 0.855 nan 8.210 nan 0.000 0.442 350 G N 4.905 113.672 108.800 -0.055 0.000 2.390 350 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.299 350 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.299 350 G C 1.073 175.855 174.900 -0.197 0.000 1.002 350 G CA 0.633 45.716 45.100 -0.029 0.000 0.979 350 G HN 2.061 nan 8.290 nan 0.000 0.513 351 G N -1.731 106.396 108.800 -1.122 0.000 2.217 351 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 351 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 351 G C 0.547 174.958 174.900 -0.816 0.000 0.990 351 G CA 0.745 45.142 45.100 -1.172 0.000 0.627 351 G HN 0.966 nan 8.290 nan 0.000 0.522 352 R N -0.119 120.173 120.500 -0.346 0.000 2.457 352 R HA 0.692 5.032 4.340 -0.000 0.000 0.284 352 R C -0.113 176.172 176.300 -0.025 0.000 1.024 352 R CA -0.415 55.635 56.100 -0.085 0.000 1.025 352 R CB 0.937 31.339 30.300 0.170 0.000 1.063 352 R HN 0.230 nan 8.270 nan 0.000 0.493 353 L N 2.602 123.813 121.223 -0.020 0.000 2.341 353 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 353 L C 0.142 176.837 176.870 -0.292 0.000 1.005 353 L CA -0.715 54.050 54.840 -0.124 0.000 0.818 353 L CB 1.843 43.824 42.059 -0.129 0.000 1.259 353 L HN 0.410 nan 8.230 nan 0.000 0.418 354 R N 3.844 123.941 120.500 -0.672 0.000 2.221 354 R HA 0.620 4.960 4.340 -0.000 0.000 0.327 354 R C -1.346 174.582 176.300 -0.620 0.000 1.033 354 R CA -0.507 54.872 56.100 -1.201 0.000 0.887 354 R CB 0.636 29.901 30.300 -1.724 0.000 1.057 354 R HN 0.538 nan 8.270 nan 0.000 0.455 355 L N 3.922 124.847 121.223 -0.497 0.000 2.331 355 L HA 0.703 5.043 4.340 -0.000 0.000 0.275 355 L C -0.047 176.581 176.870 -0.402 0.000 1.022 355 L CA -0.800 53.833 54.840 -0.346 0.000 0.812 355 L CB 1.557 43.476 42.059 -0.233 0.000 1.257 355 L HN 0.436 nan 8.230 nan 0.000 0.435 356 L N 1.399 122.427 121.223 -0.325 0.000 2.333 356 L HA 0.671 5.011 4.340 -0.000 0.000 0.280 356 L C -0.660 176.053 176.870 -0.261 0.000 1.004 356 L CA -0.849 53.810 54.840 -0.302 0.000 0.820 356 L CB 0.499 42.465 42.059 -0.154 0.000 1.247 356 L HN 0.484 nan 8.230 nan 0.000 0.416 357 Y N 1.088 121.379 120.300 -0.016 0.000 2.511 357 Y HA 0.253 4.803 4.550 -0.000 0.000 0.332 357 Y C 1.488 177.378 175.900 -0.016 0.000 1.177 357 Y CA 0.434 58.523 58.100 -0.019 0.000 1.422 357 Y CB 0.463 38.910 38.460 -0.022 0.000 1.271 357 Y HN 0.847 nan 8.280 nan 0.000 0.550 358 E N 1.752 122.036 120.200 0.140 0.000 2.033 358 E HA -0.055 4.295 4.350 -0.000 0.000 0.189 358 E C 1.094 177.737 176.600 0.070 0.000 0.979 358 E CA 0.667 57.112 56.400 0.075 0.000 0.802 358 E CB -0.318 29.411 29.700 0.049 0.000 0.763 358 E HN 0.895 nan 8.360 nan 0.000 0.449 365 D N 1.026 121.539 120.400 0.189 0.000 2.837 365 D HA 0.772 5.412 4.640 -0.000 0.000 0.294 365 D C -1.272 175.126 176.300 0.162 0.000 1.158 365 D CA -0.703 53.322 54.000 0.042 0.000 1.073 365 D CB 1.102 41.871 40.800 -0.051 0.000 1.419 365 D HN 0.117 nan 8.370 nan 0.000 0.584 366 F N -0.499 119.307 119.950 -0.240 0.000 2.651 366 F HA 0.473 4.999 4.527 -0.000 0.000 0.329 366 F C -2.134 173.559 175.800 -0.177 0.000 1.186 366 F CA -0.959 56.976 58.000 -0.108 0.000 1.046 366 F CB 1.191 40.112 39.000 -0.131 0.000 1.296 366 F HN 0.418 nan 8.300 nan 0.000 0.497 367 W N 5.817 126.737 121.300 -0.634 0.000 2.512 367 W HA 0.659 5.319 4.660 -0.000 0.000 0.335 367 W C -0.382 175.685 176.519 -0.754 0.000 1.088 367 W CA -0.280 56.766 57.345 -0.499 0.000 1.236 367 W CB 1.702 30.996 29.460 -0.277 0.000 1.307 367 W HN 0.840 nan 8.180 nan 0.000 0.567 368 C N 0.048 119.287 119.300 -0.101 0.000 3.321 368 C HA 0.453 4.912 4.460 -0.000 0.000 0.329 368 C C -0.362 174.664 174.990 0.060 0.000 1.394 368 C CA -1.064 57.919 59.018 -0.060 0.000 1.291 368 C CB 1.229 28.956 27.740 -0.021 0.000 1.606 368 C HN 0.781 nan 8.230 nan 0.000 0.463 369 H N 1.597 120.659 119.070 -0.013 0.000 2.690 369 H HA 0.245 4.801 4.556 -0.000 0.000 0.365 369 H C 1.323 176.661 175.328 0.016 0.000 1.142 369 H CA 0.905 56.943 56.048 -0.017 0.000 1.417 369 H CB 1.382 31.101 29.762 -0.073 0.000 1.446 369 H HN 0.895 nan 8.280 nan 0.000 0.599 370 M N 1.047 120.468 119.600 -0.299 0.000 2.549 370 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 370 M C 0.274 176.799 176.300 0.376 0.000 1.076 370 M CA 0.945 56.254 55.300 0.015 0.000 1.090 370 M CB 0.034 32.613 32.600 -0.036 0.000 1.418 370 M HN 0.318 nan 8.290 nan 0.000 0.486 371 W N 1.656 123.118 121.300 0.270 0.000 3.325 371 W HA 0.423 5.083 4.660 -0.000 0.000 0.370 371 W C 0.585 177.127 176.519 0.039 0.000 1.169 371 W CA -1.453 55.982 57.345 0.150 0.000 1.874 371 W CB -0.870 28.672 29.460 0.138 0.000 1.076 371 W HN 0.087 nan 8.180 nan 0.000 0.684 372 S N 3.282 119.118 115.700 0.227 0.000 2.546 372 S HA 0.024 4.494 4.470 -0.000 0.000 0.290 372 S C -0.396 174.200 174.600 -0.006 0.000 1.290 372 S CA -0.662 57.595 58.200 0.095 0.000 1.069 372 S CB 1.002 64.247 63.200 0.074 0.000 0.846 372 S HN 0.009 nan 8.310 nan 0.000 0.495 373 P HA 0.002 nan 4.420 nan 0.000 0.237 373 P C 0.802 178.017 177.300 -0.142 0.000 1.178 373 P CA 0.655 63.742 63.100 -0.021 0.000 0.766 373 P CB 0.069 31.841 31.700 0.120 0.000 0.876 374 L N -0.089 121.074 121.223 -0.101 0.000 2.591 374 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 374 L C 1.363 178.060 176.870 -0.290 0.000 1.133 374 L CA 0.031 54.816 54.840 -0.091 0.000 0.880 374 L CB -0.416 41.707 42.059 0.108 0.000 1.033 374 L HN -0.002 nan 8.230 nan 0.000 0.450 375 I N -3.937 116.301 120.570 -0.553 0.000 2.608 375 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 375 I C -0.791 174.742 176.117 -0.973 0.000 1.049 375 I CA -0.586 60.394 61.300 -0.533 0.000 1.063 375 I CB 2.187 40.069 38.000 -0.197 0.000 1.248 375 I HN -0.129 nan 8.210 nan 0.000 0.424 376 H N 2.928 121.792 119.070 -0.343 0.000 2.980 376 H HA 0.514 5.070 4.556 -0.000 0.000 0.367 376 H C -2.753 172.466 175.328 -0.182 0.000 1.206 376 H CA -1.508 54.250 56.048 -0.484 0.000 1.126 376 H CB 2.310 31.447 29.762 -1.042 0.000 1.838 376 H HN 0.481 nan 8.280 nan 0.000 0.552 377 P HA 0.124 nan 4.420 nan 0.000 0.274 377 P C 0.163 177.546 177.300 0.139 0.000 1.231 377 P CA -0.436 62.714 63.100 0.083 0.000 0.790 377 P CB 0.520 32.279 31.700 0.098 0.000 0.951 378 V N 1.607 121.578 119.914 0.096 0.000 2.717 378 V HA 0.151 4.271 4.120 -0.000 0.000 0.302 378 V C 1.637 177.796 176.094 0.108 0.000 1.097 378 V CA 1.599 63.955 62.300 0.092 0.000 1.262 378 V CB -1.485 30.373 31.823 0.059 0.000 0.846 378 V HN 0.958 nan 8.190 nan 0.000 0.485 379 G N 2.952 111.817 108.800 0.110 0.000 2.308 379 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 379 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 379 G C 0.813 175.769 174.900 0.094 0.000 1.032 379 G CA 1.140 46.289 45.100 0.082 0.000 0.623 379 G HN 1.937 nan 8.290 nan 0.000 0.506 380 W N 2.100 123.374 121.300 -0.044 0.000 2.305 380 W HA -0.085 4.575 4.660 -0.001 0.000 0.308 380 W C 2.512 178.935 176.519 -0.160 0.000 1.226 380 W CA 2.976 60.262 57.345 -0.099 0.000 1.253 380 W CB -0.422 28.981 29.460 -0.095 0.000 1.146 380 W HN 0.255 nan 8.180 nan 0.000 0.507 381 S N -0.016 115.738 115.700 0.090 0.000 2.365 381 S HA -0.319 4.151 4.470 -0.000 0.000 0.225 381 S C 2.181 176.653 174.600 -0.214 0.000 1.039 381 S CA 2.654 60.791 58.200 -0.105 0.000 1.033 381 S CB -0.773 62.467 63.200 0.067 0.000 0.887 381 S HN 0.523 nan 8.310 nan 0.000 0.447 382 R N 0.873 121.298 120.500 -0.124 0.000 2.115 382 R HA 0.119 4.459 4.340 -0.000 0.000 0.226 382 R C 2.312 178.508 176.300 -0.174 0.000 1.100 382 R CA 1.767 57.797 56.100 -0.117 0.000 0.980 382 R CB -1.756 28.511 30.300 -0.055 0.000 0.875 382 R HN 0.560 nan 8.270 nan 0.000 0.445 383 R N 0.814 121.178 120.500 -0.226 0.000 2.096 383 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 383 R C 2.607 178.710 176.300 -0.328 0.000 1.127 383 R CA 2.049 58.005 56.100 -0.241 0.000 0.968 383 R CB -1.445 28.723 30.300 -0.221 0.000 0.861 383 R HN 0.926 nan 8.270 nan 0.000 0.440 384 V N -3.966 115.622 119.914 -0.542 0.000 3.431 384 V HA 0.519 4.639 4.120 -0.000 0.000 0.253 384 V C 1.660 177.571 176.094 -0.305 0.000 1.184 384 V CA 0.866 62.863 62.300 -0.504 0.000 1.104 384 V CB 0.106 31.380 31.823 -0.915 0.000 0.799 384 V HN 1.245 nan 8.190 nan 0.000 0.462 385 G N 0.383 109.029 108.800 -0.257 0.000 2.165 385 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 385 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 385 G C 0.025 174.878 174.900 -0.077 0.000 1.035 385 G CA 0.536 45.556 45.100 -0.133 0.000 0.744 385 G HN 1.043 nan 8.290 nan 0.000 0.501 420 A N 0.275 123.132 122.820 0.061 0.000 2.567 420 A HA 0.839 5.159 4.320 -0.000 0.000 0.289 420 A C -1.639 175.975 177.584 0.050 0.000 1.177 420 A CA -0.616 51.445 52.037 0.039 0.000 0.694 420 A CB 1.845 20.884 19.000 0.065 0.000 1.292 420 A HN 0.385 nan 8.150 nan 0.000 0.425 421 V N 0.103 119.948 119.914 -0.115 0.000 2.610 421 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 421 V C -1.840 174.068 176.094 -0.310 0.000 1.067 421 V CA -0.314 61.925 62.300 -0.101 0.000 0.894 421 V CB 1.076 32.804 31.823 -0.159 0.000 1.015 421 V HN 0.737 nan 8.190 nan 0.000 0.432 422 Y N 2.453 122.736 120.300 -0.028 0.000 2.328 422 Y HA 0.762 5.312 4.550 -0.001 0.000 0.337 422 Y C 0.706 176.598 175.900 -0.013 0.000 0.966 422 Y CA -0.371 57.711 58.100 -0.030 0.000 1.136 422 Y CB 2.307 40.759 38.460 -0.013 0.000 1.170 422 Y HN 0.737 nan 8.280 nan 0.000 0.470 423 T N 1.187 115.775 114.554 0.056 0.000 2.843 423 T HA 0.422 4.772 4.350 -0.000 0.000 0.302 423 T C -1.350 173.370 174.700 0.032 0.000 1.232 423 T CA -1.219 60.915 62.100 0.057 0.000 1.009 423 T CB 2.541 71.442 68.868 0.054 0.000 1.254 423 T HN 0.535 nan 8.240 nan 0.000 0.504 424 E N -0.203 120.021 120.200 0.041 0.000 2.256 424 E HA 0.577 4.926 4.350 -0.000 0.000 0.267 424 E C 0.670 177.284 176.600 0.024 0.000 0.892 424 E CA -0.003 56.411 56.400 0.023 0.000 0.775 424 E CB 1.363 31.077 29.700 0.023 0.000 1.207 424 E HN 1.112 nan 8.360 nan 0.000 0.420 425 G N 1.958 110.766 108.800 0.013 0.000 2.575 425 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.267 425 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.267 425 G C 0.389 175.311 174.900 0.037 0.000 1.264 425 G CA -0.458 44.651 45.100 0.014 0.000 0.935 425 G HN 0.884 nan 8.290 nan 0.000 0.568 426 G N -0.777 108.040 108.800 0.028 0.000 2.414 426 G HA2 0.373 4.333 3.960 -0.000 0.000 0.236 426 G HA3 0.373 4.333 3.960 -0.000 0.000 0.236 426 G C 0.283 175.245 174.900 0.103 0.000 1.293 426 G CA 0.736 45.863 45.100 0.045 0.000 0.869 426 G HN 0.846 nan 8.290 nan 0.000 0.556 427 W N 2.021 123.244 121.300 -0.129 0.000 2.848 427 W HA 0.588 5.247 4.660 -0.000 0.000 0.396 427 W C -0.642 175.769 176.519 -0.179 0.000 1.553 427 W CA -1.337 55.916 57.345 -0.153 0.000 1.488 427 W CB 0.995 30.422 29.460 -0.055 0.000 1.732 427 W HN 0.294 nan 8.180 nan 0.000 0.681 428 F N 2.647 121.963 119.950 -1.055 0.000 2.529 428 F HA 0.071 4.599 4.527 0.000 0.000 0.365 428 F C 0.346 175.960 175.800 -0.310 0.000 1.102 428 F CA 0.838 58.381 58.000 -0.761 0.000 1.271 428 F CB 0.457 38.873 39.000 -0.973 0.000 1.120 428 F HN 0.061 nan 8.300 nan 0.000 0.579 429 E N 1.316 121.502 120.200 -0.022 0.000 2.317 429 E HA 0.229 4.579 4.350 -0.000 0.000 0.270 429 E C -1.090 175.500 176.600 -0.017 0.000 0.885 429 E CA -1.051 55.348 56.400 -0.002 0.000 0.760 429 E CB 1.640 31.333 29.700 -0.011 0.000 1.227 429 E HN 0.510 nan 8.360 nan 0.000 0.434 430 E N 0.343 120.527 120.200 -0.026 0.000 2.452 430 E HA 0.157 4.507 4.350 -0.000 0.000 0.261 430 E C 0.712 177.293 176.600 -0.031 0.000 0.987 430 E CA 0.906 57.274 56.400 -0.053 0.000 0.926 430 E CB 0.474 30.142 29.700 -0.053 0.000 0.934 430 E HN 0.843 nan 8.360 nan 0.000 0.452 431 G N 2.980 111.758 108.800 -0.037 0.000 2.217 431 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 431 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 431 G C 0.394 175.312 174.900 0.031 0.000 0.990 431 G CA -0.096 45.004 45.100 0.001 0.000 0.627 431 G HN 0.483 nan 8.290 nan 0.000 0.522 432 M N 1.557 121.170 119.600 0.022 0.000 2.260 432 M HA 0.208 4.688 4.480 -0.000 0.000 0.348 432 M C 0.754 177.114 176.300 0.101 0.000 1.342 432 M CA 0.871 56.200 55.300 0.049 0.000 1.040 432 M CB 0.370 32.989 32.600 0.033 0.000 1.810 432 M HN 0.098 nan 8.290 nan 0.000 0.453 433 K N 4.333 124.821 120.400 0.146 0.000 2.098 433 K HA 0.764 5.084 4.320 -0.000 0.000 0.258 433 K C -0.868 175.822 176.600 0.150 0.000 0.973 433 K CA -0.626 55.808 56.287 0.245 0.000 0.898 433 K CB 1.335 34.122 32.500 0.478 0.000 1.057 433 K HN 0.557 nan 8.250 nan 0.000 0.447 434 L N -2.031 119.328 121.223 0.227 0.000 2.933 434 L HA 0.509 4.848 4.340 -0.000 0.000 0.271 434 L C -1.198 175.828 176.870 0.259 0.000 1.071 434 L CA -1.103 53.813 54.840 0.126 0.000 0.938 434 L CB 1.271 43.490 42.059 0.267 0.000 1.534 434 L HN 0.446 nan 8.230 nan 0.000 0.396 435 E N 0.076 120.389 120.200 0.187 0.000 2.202 435 E HA 0.843 5.193 4.350 -0.000 0.000 0.272 435 E C -1.036 175.713 176.600 0.248 0.000 0.951 435 E CA -0.987 55.580 56.400 0.279 0.000 0.813 435 E CB 2.124 32.006 29.700 0.303 0.000 1.151 435 E HN 0.881 nan 8.360 nan 0.000 0.398 436 A N 2.279 125.257 122.820 0.264 0.000 2.574 436 A HA 0.453 4.773 4.320 -0.000 0.000 0.297 436 A C -0.839 176.898 177.584 0.255 0.000 1.062 436 A CA -0.759 51.415 52.037 0.228 0.000 0.686 436 A CB 0.763 19.990 19.000 0.379 0.000 1.285 436 A HN 0.596 nan 8.150 nan 0.000 0.403 437 I N 1.906 122.607 120.570 0.218 0.000 2.598 437 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 437 I C 0.055 176.261 176.117 0.148 0.000 1.140 437 I CA 0.139 61.559 61.300 0.200 0.000 1.420 437 I CB 0.527 38.652 38.000 0.209 0.000 1.387 437 I HN 0.640 nan 8.210 nan 0.000 0.553 438 D N 9.759 130.200 120.400 0.069 0.000 2.339 438 D HA 0.119 4.758 4.640 -0.000 0.000 0.256 438 D C -1.672 174.537 176.300 -0.152 0.000 1.214 438 D CA -2.209 51.732 54.000 -0.098 0.000 0.877 438 D CB 1.320 42.105 40.800 -0.025 0.000 1.111 438 D HN 0.188 nan 8.370 nan 0.000 0.478 439 P HA -0.049 nan 4.420 nan 0.000 0.228 439 P C 0.973 178.195 177.300 -0.131 0.000 1.151 439 P CA 0.833 63.793 63.100 -0.233 0.000 0.770 439 P CB 0.259 31.716 31.700 -0.405 0.000 0.786 440 L N -2.899 118.239 121.223 -0.140 0.000 2.731 440 L HA 0.253 4.593 4.340 -0.000 0.000 0.240 440 L C 0.564 177.411 176.870 -0.039 0.000 1.120 440 L CA 0.217 55.017 54.840 -0.067 0.000 0.913 440 L CB 0.177 42.203 42.059 -0.054 0.000 1.213 440 L HN -0.077 nan 8.230 nan 0.000 0.515 441 N N 0.218 118.899 118.700 -0.031 0.000 2.701 441 N HA 0.196 4.936 4.740 -0.000 0.000 0.258 441 N C 0.194 175.731 175.510 0.046 0.000 1.262 441 N CA -0.134 52.915 53.050 -0.002 0.000 0.780 441 N CB 1.287 39.773 38.487 -0.003 0.000 1.380 441 N HN -0.016 nan 8.380 nan 0.000 0.548 442 L N 0.872 122.133 121.223 0.063 0.000 2.456 442 L HA 0.135 4.475 4.340 -0.000 0.000 0.224 442 L C 2.170 179.172 176.870 0.220 0.000 1.148 442 L CA 1.127 56.048 54.840 0.135 0.000 0.825 442 L CB 0.154 42.283 42.059 0.116 0.000 0.937 442 L HN 0.509 nan 8.230 nan 0.000 0.450 443 G N -0.686 108.205 108.800 0.152 0.000 2.813 443 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.209 443 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.209 443 G C 0.399 175.515 174.900 0.361 0.000 1.150 443 G CA -0.161 45.039 45.100 0.167 0.000 0.785 443 G HN 0.403 nan 8.290 nan 0.000 0.535 444 N N -0.328 118.536 118.700 0.274 0.000 2.361 444 N HA 0.577 5.317 4.740 -0.000 0.000 0.302 444 N C -1.249 174.352 175.510 0.151 0.000 1.074 444 N CA -0.596 52.578 53.050 0.207 0.000 0.850 444 N CB 2.197 40.743 38.487 0.098 0.000 1.228 444 N HN -0.081 nan 8.380 nan 0.000 0.491 445 I N 2.039 122.641 120.570 0.053 0.000 2.389 445 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 445 I C -0.515 175.608 176.117 0.010 0.000 0.999 445 I CA -0.650 60.651 61.300 0.001 0.000 1.129 445 I CB 1.005 38.895 38.000 -0.184 0.000 1.288 445 I HN 0.472 nan 8.210 nan 0.000 0.444 446 C N 4.882 124.217 119.300 0.060 0.000 2.595 446 C HA 0.485 4.945 4.460 -0.000 0.000 0.338 446 C C 0.451 175.462 174.990 0.036 0.000 1.219 446 C CA -0.846 58.176 59.018 0.007 0.000 1.811 446 C CB 1.782 29.548 27.740 0.043 0.000 2.313 446 C HN 0.438 nan 8.230 nan 0.000 0.499 447 V N 2.404 122.245 119.914 -0.122 0.000 2.493 447 V HA 0.414 4.534 4.120 -0.000 0.000 0.292 447 V C 0.653 176.790 176.094 0.072 0.000 1.016 447 V CA 0.743 62.984 62.300 -0.099 0.000 1.097 447 V CB -0.264 31.200 31.823 -0.598 0.000 0.947 447 V HN 1.089 nan 8.190 nan 0.000 0.479 448 A N 4.577 127.525 122.820 0.214 0.000 2.532 448 A HA 0.925 5.245 4.320 -0.000 0.000 0.290 448 A C -0.325 177.364 177.584 0.175 0.000 1.143 448 A CA -0.635 51.512 52.037 0.183 0.000 0.728 448 A CB 2.160 21.287 19.000 0.212 0.000 1.317 448 A HN 0.640 nan 8.150 nan 0.000 0.414 449 T N 0.518 115.112 114.554 0.066 0.000 2.893 449 T HA 0.513 4.862 4.350 -0.000 0.000 0.293 449 T C -0.504 174.129 174.700 -0.111 0.000 1.027 449 T CA -0.397 61.721 62.100 0.031 0.000 0.988 449 T CB 1.461 70.350 68.868 0.036 0.000 1.043 449 T HN 0.605 nan 8.240 nan 0.000 0.461 450 V N 2.038 121.889 119.914 -0.105 0.000 2.572 450 V HA 0.082 4.202 4.120 -0.000 0.000 0.291 450 V C 0.865 176.782 176.094 -0.296 0.000 1.039 450 V CA -0.106 62.062 62.300 -0.219 0.000 1.055 450 V CB 0.622 32.355 31.823 -0.149 0.000 0.969 450 V HN 1.151 nan 8.190 nan 0.000 0.482 451 C N 3.007 121.993 119.300 -0.523 0.000 2.689 451 C HA 0.400 4.859 4.460 -0.000 0.000 0.336 451 C C 0.768 175.384 174.990 -0.622 0.000 1.304 451 C CA 0.034 58.600 59.018 -0.754 0.000 1.860 451 C CB -0.260 26.453 27.740 -1.711 0.000 2.405 451 C HN 0.905 nan 8.230 nan 0.000 0.557 452 K N -0.054 120.037 120.400 -0.516 0.000 2.580 452 K HA 0.412 4.732 4.320 -0.000 0.000 0.258 452 K C -1.777 174.699 176.600 -0.206 0.000 0.936 452 K CA -0.084 56.020 56.287 -0.307 0.000 0.852 452 K CB 0.934 33.237 32.500 -0.328 0.000 1.329 452 K HN -0.156 nan 8.250 nan 0.000 0.430 453 V N 6.502 126.361 119.914 -0.090 0.000 2.334 453 V HA 0.354 4.473 4.120 -0.000 0.000 0.267 453 V C 0.419 176.522 176.094 0.014 0.000 1.040 453 V CA -0.546 61.748 62.300 -0.010 0.000 0.866 453 V CB 0.068 31.942 31.823 0.085 0.000 1.019 453 V HN 0.634 nan 8.190 nan 0.000 0.468 454 L N 4.954 126.189 121.223 0.019 0.000 2.946 454 L HA 0.574 4.914 4.340 -0.000 0.000 0.189 454 L C 0.093 176.991 176.870 0.046 0.000 1.249 454 L CA -0.671 54.176 54.840 0.011 0.000 1.098 454 L CB 0.150 42.197 42.059 -0.019 0.000 2.064 454 L HN 0.330 nan 8.230 nan 0.000 0.522 455 L N -1.551 119.682 121.223 0.017 0.000 2.331 455 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 455 L C -0.023 176.925 176.870 0.129 0.000 1.015 455 L CA -0.833 54.020 54.840 0.021 0.000 0.807 455 L CB 0.681 42.714 42.059 -0.044 0.000 1.293 455 L HN 0.519 nan 8.230 nan 0.000 0.451 456 D N 1.396 121.844 120.400 0.079 0.000 2.697 456 D HA -0.196 4.444 4.640 -0.000 0.000 0.235 456 D C 1.105 177.528 176.300 0.205 0.000 1.167 456 D CA 1.238 55.324 54.000 0.144 0.000 0.656 456 D CB -0.444 40.493 40.800 0.228 0.000 1.025 456 D HN 1.083 nan 8.370 nan 0.000 0.419 457 G N -0.634 108.192 108.800 0.043 0.000 2.189 457 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 457 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 457 G C 0.235 174.990 174.900 -0.240 0.000 0.975 457 G CA 0.840 45.878 45.100 -0.103 0.000 0.644 457 G HN 0.523 nan 8.290 nan 0.000 0.537 458 Y N -0.603 119.743 120.300 0.078 0.000 2.316 458 Y HA 0.713 5.263 4.550 -0.000 0.000 0.324 458 Y C 0.985 176.860 175.900 -0.041 0.000 1.267 458 Y CA -0.574 57.575 58.100 0.081 0.000 1.311 458 Y CB 0.954 39.542 38.460 0.213 0.000 1.267 458 Y HN 0.135 nan 8.280 nan 0.000 0.516 459 L N 3.133 124.397 121.223 0.069 0.000 2.455 459 L HA 0.430 4.770 4.340 -0.000 0.000 0.264 459 L C -1.094 175.698 176.870 -0.131 0.000 0.968 459 L CA -0.957 53.801 54.840 -0.135 0.000 0.827 459 L CB 1.794 43.625 42.059 -0.380 0.000 1.317 459 L HN 0.426 nan 8.230 nan 0.000 0.407 460 M N 3.678 123.117 119.600 -0.269 0.000 2.113 460 M HA 0.490 4.970 4.480 -0.000 0.000 0.352 460 M C -0.629 175.320 176.300 -0.586 0.000 1.170 460 M CA -0.308 54.755 55.300 -0.394 0.000 1.053 460 M CB 1.086 33.379 32.600 -0.510 0.000 1.601 460 M HN 0.342 nan 8.290 nan 0.000 0.459 461 I N 2.913 123.093 120.570 -0.649 0.000 2.797 461 I HA 0.652 4.822 4.170 -0.000 0.000 0.307 461 I C -0.173 175.237 176.117 -1.178 0.000 1.033 461 I CA -0.286 60.550 61.300 -0.773 0.000 1.071 461 I CB 2.121 39.832 38.000 -0.482 0.000 1.255 461 I HN 0.865 nan 8.210 nan 0.000 0.445 462 C N 1.922 120.790 119.300 -0.719 0.000 3.090 462 C HA 0.794 5.254 4.460 -0.000 0.000 0.305 462 C C -0.517 174.484 174.990 0.019 0.000 1.292 462 C CA -0.946 57.822 59.018 -0.416 0.000 1.482 462 C CB 0.761 28.467 27.740 -0.057 0.000 1.897 462 C HN 0.470 nan 8.230 nan 0.000 0.469 463 V N 3.454 123.538 119.914 0.283 0.000 2.555 463 V HA 0.220 4.339 4.120 -0.000 0.000 0.286 463 V C 0.431 176.615 176.094 0.151 0.000 1.044 463 V CA 0.657 63.099 62.300 0.236 0.000 1.026 463 V CB 0.401 32.369 31.823 0.241 0.000 0.981 463 V HN 0.915 nan 8.190 nan 0.000 0.480 474 W N 1.214 122.509 121.300 -0.008 0.000 2.170 474 W HA 0.627 5.287 4.660 0.000 0.000 0.336 474 W C -0.190 176.303 176.519 -0.043 0.000 1.283 474 W CA -0.618 56.628 57.345 -0.166 0.000 1.224 474 W CB 0.018 29.370 29.460 -0.180 0.000 1.132 474 W HN 0.493 nan 8.180 nan 0.000 0.571 475 F N 0.808 120.821 119.950 0.105 0.000 2.578 475 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 475 F C -0.682 175.078 175.800 -0.067 0.000 1.094 475 F CA -2.010 55.984 58.000 -0.011 0.000 0.923 475 F CB 0.191 39.120 39.000 -0.118 0.000 1.230 475 F HN 0.196 nan 8.300 nan 0.000 0.450 476 C N 3.445 122.856 119.300 0.185 0.000 2.415 476 C HA 0.603 5.063 4.460 -0.000 0.000 0.369 476 C C -0.771 174.293 174.990 0.124 0.000 1.279 476 C CA -0.426 58.710 59.018 0.197 0.000 1.886 476 C CB -1.117 26.905 27.740 0.470 0.000 2.468 476 C HN 0.795 nan 8.230 nan 0.000 0.553 477 Y N 4.572 125.025 120.300 0.254 0.000 2.409 477 Y HA 0.357 4.906 4.550 -0.000 0.000 0.343 477 Y C 0.750 176.749 175.900 0.165 0.000 0.973 477 Y CA -0.779 57.444 58.100 0.206 0.000 1.064 477 Y CB 0.902 39.405 38.460 0.071 0.000 1.207 477 Y HN 0.696 nan 8.280 nan 0.000 0.452 478 H N 1.851 121.056 119.070 0.225 0.000 2.871 478 H HA 0.043 4.599 4.556 -0.000 0.000 0.355 478 H C 0.698 175.892 175.328 -0.224 0.000 1.092 478 H CA 0.725 56.641 56.048 -0.220 0.000 1.420 478 H CB 1.580 31.085 29.762 -0.428 0.000 1.400 478 H HN 1.036 nan 8.280 nan 0.000 0.604 479 A N 3.188 125.547 122.820 -0.769 0.000 1.978 479 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 479 A C 2.333 179.711 177.584 -0.343 0.000 1.170 479 A CA 1.708 53.374 52.037 -0.618 0.000 0.636 479 A CB -0.631 18.151 19.000 -0.364 0.000 0.810 479 A HN 0.755 nan 8.150 nan 0.000 0.448 480 S N -0.414 115.170 115.700 -0.194 0.000 2.607 480 S HA 0.082 4.551 4.470 -0.000 0.000 0.224 480 S C 0.973 175.402 174.600 -0.285 0.000 0.969 480 S CA 0.551 58.700 58.200 -0.086 0.000 0.927 480 S CB -0.764 62.513 63.200 0.128 0.000 0.772 480 S HN 0.512 nan 8.310 nan 0.000 0.533 481 S N 0.768 116.322 115.700 -0.243 0.000 2.568 481 S HA 0.090 4.559 4.470 -0.000 0.000 0.282 481 S C 0.462 174.768 174.600 -0.490 0.000 1.338 481 S CA -0.174 57.847 58.200 -0.298 0.000 1.045 481 S CB 0.133 63.179 63.200 -0.257 0.000 0.873 481 S HN 0.614 nan 8.310 nan 0.000 0.516 482 H N 2.598 121.548 119.070 -0.200 0.000 2.526 482 H HA 0.374 4.929 4.556 -0.000 0.000 0.274 482 H C 1.474 176.563 175.328 -0.398 0.000 0.999 482 H CA 0.551 56.466 56.048 -0.221 0.000 1.157 482 H CB 0.283 30.003 29.762 -0.069 0.000 1.407 482 H HN 0.625 nan 8.280 nan 0.000 0.568 483 A N 0.838 123.340 122.820 -0.529 0.000 2.308 483 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 483 A C 0.801 177.693 177.584 -1.153 0.000 1.216 483 A CA -0.181 51.419 52.037 -0.728 0.000 0.864 483 A CB -0.214 18.319 19.000 -0.779 0.000 0.902 483 A HN 0.404 nan 8.150 nan 0.000 0.499 484 I N -4.069 115.767 120.570 -1.223 0.000 2.562 484 I HA 0.857 5.027 4.170 -0.000 0.000 0.301 484 I C -1.080 174.268 176.117 -1.282 0.000 1.003 484 I CA -0.976 59.764 61.300 -0.935 0.000 1.127 484 I CB 1.594 39.402 38.000 -0.321 0.000 1.304 484 I HN -0.024 nan 8.210 nan 0.000 0.446 485 F N 2.262 122.030 119.950 -0.303 0.000 2.626 485 F HA 0.659 5.186 4.527 -0.001 0.000 0.311 485 F C -2.597 172.508 175.800 -1.158 0.000 1.088 485 F CA -2.621 54.902 58.000 -0.794 0.000 0.949 485 F CB 1.318 39.759 39.000 -0.932 0.000 1.322 485 F HN 0.242 nan 8.300 nan 0.000 0.461 486 P HA 0.196 nan 4.420 nan 0.000 0.272 486 P C -0.761 176.258 177.300 -0.468 0.000 1.230 486 P CA -0.363 62.150 63.100 -0.980 0.000 0.788 486 P CB 0.435 31.756 31.700 -0.632 0.000 0.949 487 A N 2.095 124.562 122.820 -0.588 0.000 2.565 487 A HA 0.314 4.634 4.320 -0.000 0.000 0.237 487 A C 1.190 178.357 177.584 -0.694 0.000 1.053 487 A CA 1.423 52.813 52.037 -1.077 0.000 0.755 487 A CB -1.258 16.659 19.000 -1.805 0.000 0.980 487 A HN 0.965 nan 8.150 nan 0.000 0.506 488 T N -0.686 113.582 114.554 -0.476 0.000 5.979 488 T HA -0.319 4.031 4.350 -0.000 0.000 0.273 488 T C 0.776 175.463 174.700 -0.023 0.000 2.195 488 T CA 1.695 63.748 62.100 -0.077 0.000 3.693 488 T CB -2.725 66.089 68.868 -0.090 0.000 0.944 488 T HN 1.595 nan 8.240 nan 0.000 1.117 489 F N 1.844 121.698 119.950 -0.159 0.000 2.063 489 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 489 F C 2.776 178.464 175.800 -0.187 0.000 1.109 489 F CA 2.239 60.138 58.000 -0.169 0.000 1.212 489 F CB -0.954 37.923 39.000 -0.205 0.000 0.973 489 F HN 0.555 nan 8.300 nan 0.000 0.480 490 C N 0.188 119.391 119.300 -0.163 0.000 2.413 490 C HA -0.259 4.201 4.460 -0.000 0.000 0.278 490 C C 3.205 178.064 174.990 -0.219 0.000 1.224 490 C CA 2.133 61.003 59.018 -0.246 0.000 1.732 490 C CB -1.766 25.925 27.740 -0.081 0.000 2.050 490 C HN 0.715 nan 8.230 nan 0.000 0.463 491 Q N 0.457 120.210 119.800 -0.078 0.000 2.084 491 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 491 Q C 1.889 177.821 176.000 -0.114 0.000 0.978 491 Q CA 2.102 57.875 55.803 -0.050 0.000 0.844 491 Q CB -0.728 28.040 28.738 0.050 0.000 0.898 491 Q HN 0.802 nan 8.270 nan 0.000 0.426 492 K N 0.452 120.759 120.400 -0.156 0.000 2.211 492 K HA -0.052 4.267 4.320 -0.000 0.000 0.204 492 K C 1.130 177.578 176.600 -0.254 0.000 1.047 492 K CA 1.273 57.454 56.287 -0.178 0.000 0.935 492 K CB 0.201 32.603 32.500 -0.162 0.000 0.728 492 K HN 0.418 nan 8.250 nan 0.000 0.452 493 N N 0.681 119.133 118.700 -0.414 0.000 2.234 493 N HA -0.018 4.722 4.740 -0.000 0.000 0.227 493 N C -0.956 174.354 175.510 -0.333 0.000 1.151 493 N CA 0.213 52.977 53.050 -0.476 0.000 0.865 493 N CB 0.893 38.852 38.487 -0.881 0.000 1.066 493 N HN 0.078 nan 8.380 nan 0.000 0.515 494 D N 0.717 120.981 120.400 -0.225 0.000 2.746 494 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 494 D C -0.844 175.389 176.300 -0.112 0.000 1.129 494 D CA 0.572 54.492 54.000 -0.133 0.000 0.691 494 D CB -0.999 39.741 40.800 -0.099 0.000 1.077 494 D HN 0.363 nan 8.370 nan 0.000 0.432 495 I N 0.629 121.101 120.570 -0.164 0.000 2.412 495 I HA 0.190 4.360 4.170 -0.000 0.000 0.296 495 I C 0.766 176.847 176.117 -0.061 0.000 0.987 495 I CA -0.892 60.345 61.300 -0.106 0.000 1.180 495 I CB 1.623 39.443 38.000 -0.300 0.000 1.340 495 I HN 0.036 nan 8.210 nan 0.000 0.455 496 E N 5.888 126.103 120.200 0.024 0.000 2.292 496 E HA 0.067 4.416 4.350 -0.000 0.000 0.265 496 E C -0.906 175.686 176.600 -0.013 0.000 1.093 496 E CA -0.513 55.898 56.400 0.019 0.000 0.922 496 E CB 0.602 30.338 29.700 0.059 0.000 1.001 496 E HN 0.341 nan 8.360 nan 0.000 0.444 497 L N 5.422 126.611 121.223 -0.056 0.000 2.319 497 L HA 0.209 4.549 4.340 -0.000 0.000 0.280 497 L C -0.198 176.581 176.870 -0.152 0.000 1.099 497 L CA 0.082 54.856 54.840 -0.109 0.000 0.828 497 L CB 1.065 43.040 42.059 -0.141 0.000 1.150 497 L HN 0.570 nan 8.230 nan 0.000 0.442 498 T N 4.611 119.083 114.554 -0.137 0.000 2.729 498 T HA 0.566 4.916 4.350 -0.000 0.000 0.296 498 T C -2.445 172.078 174.700 -0.296 0.000 0.928 498 T CA -1.573 60.438 62.100 -0.148 0.000 1.045 498 T CB 0.625 69.457 68.868 -0.061 0.000 0.902 498 T HN 0.464 nan 8.240 nan 0.000 0.500 499 P HA 0.469 nan 4.420 nan 0.000 0.280 499 P C -2.775 174.330 177.300 -0.325 0.000 1.272 499 P CA -2.258 60.442 63.100 -0.666 0.000 0.819 499 P CB -0.497 30.847 31.700 -0.593 0.000 1.122 500 P HA 0.038 nan 4.420 nan 0.000 0.271 500 P C -0.450 176.954 177.300 0.174 0.000 1.218 500 P CA -0.310 62.778 63.100 -0.019 0.000 0.780 500 P CB -0.095 31.631 31.700 0.043 0.000 0.901 501 K N 1.069 121.542 120.400 0.121 0.000 2.473 501 K HA 0.307 4.627 4.320 -0.000 0.000 0.277 501 K C 1.151 177.824 176.600 0.122 0.000 1.052 501 K CA 0.207 56.555 56.287 0.102 0.000 1.114 501 K CB -1.382 31.161 32.500 0.072 0.000 0.869 501 K HN 0.982 nan 8.250 nan 0.000 0.481 502 G N 1.222 110.065 108.800 0.073 0.000 3.151 502 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.197 502 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.197 502 G C -0.011 174.850 174.900 -0.065 0.000 1.682 502 G CA -0.182 44.894 45.100 -0.040 0.000 1.205 502 G HN 0.722 nan 8.290 nan 0.000 0.510 503 Y N 0.967 121.305 120.300 0.062 0.000 2.220 503 Y HA 0.567 5.117 4.550 -0.001 0.000 0.347 503 Y C 1.718 177.644 175.900 0.043 0.000 1.311 503 Y CA 0.807 58.960 58.100 0.088 0.000 1.593 503 Y CB 0.507 39.090 38.460 0.204 0.000 1.419 503 Y HN 0.347 nan 8.280 nan 0.000 0.614 504 E N 0.408 120.743 120.200 0.224 0.000 2.940 504 E HA 0.293 4.643 4.350 -0.000 0.000 0.203 504 E C -0.450 176.203 176.600 0.089 0.000 0.995 504 E CA 0.587 57.055 56.400 0.113 0.000 1.396 504 E CB 0.072 29.817 29.700 0.075 0.000 1.310 504 E HN 0.695 nan 8.360 nan 0.000 0.613 505 A N 2.929 125.825 122.820 0.126 0.000 1.371 505 A HA -0.231 4.089 4.320 -0.000 0.000 0.173 505 A C 0.813 178.429 177.584 0.053 0.000 1.184 505 A CA 1.299 53.400 52.037 0.107 0.000 0.625 505 A CB -1.067 18.022 19.000 0.149 0.000 1.069 505 A HN 0.489 nan 8.150 nan 0.000 0.142 506 Q N 0.566 120.395 119.800 0.047 0.000 1.819 506 Q HA -0.441 3.899 4.340 -0.000 0.000 0.171 506 Q C 1.259 177.297 176.000 0.063 0.000 2.945 506 Q CA 3.610 59.443 55.803 0.050 0.000 0.184 506 Q CB -2.298 26.466 28.738 0.043 0.000 0.212 506 Q HN 2.043 nan 8.270 nan 0.000 0.357 507 T N -2.880 111.728 114.554 0.089 0.000 2.964 507 T HA 0.343 4.692 4.350 -0.000 0.000 0.250 507 T C 0.565 175.328 174.700 0.106 0.000 0.982 507 T CA 0.125 62.277 62.100 0.086 0.000 0.959 507 T CB -0.238 68.677 68.868 0.077 0.000 1.141 507 T HN 0.243 nan 8.240 nan 0.000 0.494 508 F N 3.888 123.834 119.950 -0.007 0.000 2.637 508 F HA 0.213 4.741 4.527 0.001 0.000 0.372 508 F C 0.383 176.130 175.800 -0.088 0.000 1.107 508 F CA 0.213 58.166 58.000 -0.079 0.000 1.325 508 F CB 0.349 39.218 39.000 -0.218 0.000 1.016 508 F HN 0.181 nan 8.300 nan 0.000 0.593 509 N N 5.532 123.756 118.700 -0.793 0.000 2.500 509 N HA 0.019 4.759 4.740 -0.000 0.000 0.291 509 N C -0.168 174.970 175.510 -0.621 0.000 1.092 509 N CA -0.583 52.224 53.050 -0.405 0.000 0.890 509 N CB 0.561 38.939 38.487 -0.183 0.000 1.466 509 N HN 0.865 nan 8.380 nan 0.000 0.507 510 W N 2.249 123.368 121.300 -0.302 0.000 2.381 510 W HA -0.119 4.540 4.660 -0.001 0.000 0.301 510 W C 2.491 178.966 176.519 -0.074 0.000 1.205 510 W CA 2.073 59.337 57.345 -0.133 0.000 1.285 510 W CB 0.038 29.529 29.460 0.052 0.000 1.133 510 W HN 0.828 nan 8.180 nan 0.000 0.521 511 E N 0.649 120.952 120.200 0.171 0.000 2.086 511 E HA -0.287 4.063 4.350 -0.000 0.000 0.200 511 E C 1.417 178.043 176.600 0.044 0.000 1.012 511 E CA 2.060 58.516 56.400 0.094 0.000 0.812 511 E CB -1.245 28.486 29.700 0.052 0.000 0.743 511 E HN 0.366 nan 8.360 nan 0.000 0.453 512 N N -1.338 117.347 118.700 -0.024 0.000 2.300 512 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 512 N C 1.676 177.166 175.510 -0.032 0.000 1.016 512 N CA 1.168 54.197 53.050 -0.034 0.000 0.876 512 N CB -0.428 38.032 38.487 -0.045 0.000 0.979 512 N HN 0.611 nan 8.380 nan 0.000 0.432 513 Y N 1.872 122.014 120.300 -0.263 0.000 2.163 513 Y HA -0.020 4.530 4.550 -0.001 0.000 0.288 513 Y C 2.082 177.961 175.900 -0.035 0.000 1.136 513 Y CA 1.231 59.174 58.100 -0.261 0.000 1.147 513 Y CB -0.330 37.754 38.460 -0.627 0.000 0.987 513 Y HN -0.079 nan 8.280 nan 0.000 0.509 514 L N 0.145 121.455 121.223 0.146 0.000 1.989 514 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 514 L C 2.883 179.744 176.870 -0.016 0.000 1.071 514 L CA 1.892 56.795 54.840 0.107 0.000 0.749 514 L CB -1.539 40.650 42.059 0.217 0.000 0.890 514 L HN 0.411 nan 8.230 nan 0.000 0.431 515 E N 0.903 121.103 120.200 -0.000 0.000 2.055 515 E HA -0.374 3.975 4.350 -0.000 0.000 0.209 515 E C 2.173 178.742 176.600 -0.051 0.000 1.036 515 E CA 2.311 58.699 56.400 -0.019 0.000 0.849 515 E CB -0.833 28.863 29.700 -0.007 0.000 0.767 515 E HN 0.465 nan 8.360 nan 0.000 0.461 516 K N -0.098 120.256 120.400 -0.077 0.000 2.063 516 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 516 K C 2.398 178.914 176.600 -0.140 0.000 1.048 516 K CA 1.977 58.211 56.287 -0.088 0.000 0.928 516 K CB -0.334 32.130 32.500 -0.059 0.000 0.713 516 K HN 0.606 nan 8.250 nan 0.000 0.442 517 T N -0.867 113.529 114.554 -0.263 0.000 3.129 517 T HA 0.104 4.454 4.350 -0.000 0.000 0.251 517 T C 0.058 174.683 174.700 -0.125 0.000 1.117 517 T CA -0.247 61.698 62.100 -0.259 0.000 1.034 517 T CB 0.018 68.582 68.868 -0.507 0.000 0.968 517 T HN 0.092 nan 8.240 nan 0.000 0.526 518 K N 1.530 121.876 120.400 -0.090 0.000 3.730 518 K HA -0.123 4.197 4.320 -0.000 0.000 0.276 518 K C -0.705 175.880 176.600 -0.025 0.000 0.904 518 K CA 0.348 56.609 56.287 -0.042 0.000 0.741 518 K CB -1.754 30.729 32.500 -0.028 0.000 1.542 518 K HN 0.524 nan 8.250 nan 0.000 0.446 519 S N 0.446 116.139 115.700 -0.013 0.000 2.599 519 S HA 0.485 4.954 4.470 -0.000 0.000 0.294 519 S C -0.327 174.306 174.600 0.055 0.000 1.094 519 S CA -1.124 57.094 58.200 0.030 0.000 0.931 519 S CB 2.126 65.365 63.200 0.065 0.000 1.093 519 S HN 0.381 nan 8.310 nan 0.000 0.488 520 K N 0.396 120.826 120.400 0.050 0.000 2.164 520 K HA 0.798 5.118 4.320 -0.000 0.000 0.258 520 K C -0.503 176.122 176.600 0.041 0.000 0.951 520 K CA -0.787 55.522 56.287 0.037 0.000 0.844 520 K CB 1.467 33.969 32.500 0.004 0.000 1.099 520 K HN 0.524 nan 8.250 nan 0.000 0.435 521 A N 2.225 125.046 122.820 0.002 0.000 2.440 521 A HA 0.449 4.769 4.320 -0.000 0.000 0.251 521 A C 0.275 177.832 177.584 -0.045 0.000 1.089 521 A CA -0.314 51.688 52.037 -0.058 0.000 0.779 521 A CB 0.057 18.944 19.000 -0.188 0.000 1.022 521 A HN 0.924 nan 8.150 nan 0.000 0.492 522 A N 4.721 127.543 122.820 0.004 0.000 2.567 522 A HA 0.456 4.776 4.320 -0.000 0.000 0.240 522 A C -1.795 175.776 177.584 -0.022 0.000 1.053 522 A CA -0.654 51.365 52.037 -0.030 0.000 0.755 522 A CB -0.564 18.523 19.000 0.146 0.000 0.978 522 A HN 0.703 nan 8.150 nan 0.000 0.507 523 P HA 0.111 nan 4.420 nan 0.000 0.271 523 P C 0.648 177.959 177.300 0.019 0.000 1.218 523 P CA -0.122 62.923 63.100 -0.093 0.000 0.780 523 P CB 0.976 32.587 31.700 -0.148 0.000 0.901 524 S N 2.507 118.232 115.700 0.040 0.000 2.402 524 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 524 S C 1.750 176.432 174.600 0.138 0.000 1.030 524 S CA 1.571 59.836 58.200 0.108 0.000 1.003 524 S CB -0.638 62.565 63.200 0.005 0.000 0.813 524 S HN 0.646 nan 8.310 nan 0.000 0.477 525 R N 1.444 121.958 120.500 0.023 0.000 2.237 525 R HA 0.049 4.389 4.340 -0.000 0.000 0.219 525 R C 1.645 177.924 176.300 -0.034 0.000 1.080 525 R CA 1.007 57.109 56.100 0.005 0.000 0.995 525 R CB -0.648 29.641 30.300 -0.018 0.000 0.875 525 R HN 0.353 nan 8.270 nan 0.000 0.462 526 L N 0.002 121.115 121.223 -0.182 0.000 2.395 526 L HA 0.166 4.506 4.340 -0.000 0.000 0.218 526 L C 0.273 176.972 176.870 -0.286 0.000 1.130 526 L CA 0.036 54.636 54.840 -0.399 0.000 0.826 526 L CB -0.194 41.163 42.059 -1.170 0.000 0.941 526 L HN 0.009 nan 8.230 nan 0.000 0.451 527 F N 0.269 120.174 119.950 -0.076 0.000 2.399 527 F HA 0.113 4.640 4.527 -0.001 0.000 0.342 527 F C 0.981 176.767 175.800 -0.023 0.000 1.106 527 F CA -0.533 57.447 58.000 -0.032 0.000 1.196 527 F CB 0.200 39.162 39.000 -0.064 0.000 1.163 527 F HN -0.147 nan 8.300 nan 0.000 0.547 528 N N 3.325 122.075 118.700 0.084 0.000 2.918 528 N HA 0.159 4.899 4.740 -0.000 0.000 0.247 528 N C 0.210 175.813 175.510 0.155 0.000 1.117 528 N CA 0.075 53.160 53.050 0.058 0.000 1.005 528 N CB 0.115 38.543 38.487 -0.099 0.000 1.297 528 N HN 0.532 nan 8.380 nan 0.000 0.513 529 M N -0.589 119.120 119.600 0.181 0.000 2.492 529 M HA 0.122 4.601 4.480 -0.000 0.000 0.255 529 M C -0.382 176.023 176.300 0.175 0.000 1.139 529 M CA -0.019 55.401 55.300 0.201 0.000 1.096 529 M CB -0.217 32.482 32.600 0.164 0.000 1.360 529 M HN 0.209 nan 8.290 nan 0.000 0.480 530 D N 1.388 121.873 120.400 0.142 0.000 2.648 530 D HA -0.095 4.545 4.640 -0.000 0.000 0.229 530 D C -0.202 176.151 176.300 0.088 0.000 1.119 530 D CA 0.561 54.616 54.000 0.092 0.000 0.850 530 D CB 0.705 41.560 40.800 0.091 0.000 1.169 530 D HN 0.136 nan 8.370 nan 0.000 0.489 531 C N 5.174 124.503 119.300 0.049 0.000 2.291 531 C HA 0.418 4.878 4.460 -0.000 0.000 0.322 531 C C -2.051 172.955 174.990 0.026 0.000 1.205 531 C CA -1.678 57.374 59.018 0.057 0.000 1.495 531 C CB -0.833 26.936 27.740 0.049 0.000 2.127 531 C HN 0.505 nan 8.230 nan 0.000 0.452 532 P HA 0.176 nan 4.420 nan 0.000 0.270 532 P C 0.121 177.379 177.300 -0.069 0.000 1.227 532 P CA 0.422 63.536 63.100 0.025 0.000 0.788 532 P CB 0.491 32.242 31.700 0.084 0.000 0.926 533 N N 0.465 119.127 118.700 -0.063 0.000 2.466 533 N HA 0.033 4.773 4.740 -0.000 0.000 0.263 533 N C 0.760 176.238 175.510 -0.053 0.000 1.178 533 N CA -0.372 52.608 53.050 -0.116 0.000 0.983 533 N CB -1.035 37.417 38.487 -0.059 0.000 1.331 533 N HN 0.671 nan 8.380 nan 0.000 0.500 534 H N -0.364 118.723 119.070 0.028 0.000 2.592 534 H HA 0.375 4.931 4.556 -0.000 0.000 0.265 534 H C 1.693 176.938 175.328 -0.139 0.000 0.955 534 H CA 0.256 56.310 56.048 0.011 0.000 1.175 534 H CB 0.199 30.040 29.762 0.131 0.000 1.433 534 H HN 0.786 nan 8.280 nan 0.000 0.537 535 G N -0.318 108.574 108.800 0.152 0.000 2.176 535 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 535 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 535 G C -0.126 174.744 174.900 -0.050 0.000 0.979 535 G CA 0.125 45.213 45.100 -0.020 0.000 0.641 535 G HN 0.328 nan 8.290 nan 0.000 0.530 536 F N 0.891 120.994 119.950 0.256 0.000 2.484 536 F HA 0.659 5.185 4.527 -0.000 0.000 0.360 536 F C 0.787 176.655 175.800 0.114 0.000 1.101 536 F CA 0.086 58.117 58.000 0.052 0.000 1.251 536 F CB 1.117 40.021 39.000 -0.160 0.000 1.132 536 F HN -0.083 nan 8.300 nan 0.000 0.570 537 K N 1.100 121.636 120.400 0.227 0.000 2.426 537 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 537 K C -1.182 175.480 176.600 0.105 0.000 0.941 537 K CA -0.779 55.593 56.287 0.140 0.000 0.808 537 K CB 2.077 34.627 32.500 0.084 0.000 1.265 537 K HN 0.276 nan 8.250 nan 0.000 0.432 538 V N 2.471 122.427 119.914 0.070 0.000 2.694 538 V HA 0.200 4.320 4.120 -0.000 0.000 0.306 538 V C 1.427 177.538 176.094 0.029 0.000 1.054 538 V CA 2.130 64.449 62.300 0.032 0.000 1.161 538 V CB 0.542 32.375 31.823 0.018 0.000 0.916 538 V HN 1.007 nan 8.190 nan 0.000 0.490 539 G N 4.068 112.870 108.800 0.004 0.000 2.234 539 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 539 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 539 G C 0.239 175.137 174.900 -0.003 0.000 0.997 539 G CA 0.083 45.183 45.100 -0.001 0.000 0.623 539 G HN 0.535 nan 8.290 nan 0.000 0.514 540 M N 1.758 121.378 119.600 0.033 0.000 2.228 540 M HA 0.300 4.779 4.480 -0.000 0.000 0.351 540 M C 0.492 176.815 176.300 0.039 0.000 1.233 540 M CA 0.059 55.392 55.300 0.056 0.000 1.129 540 M CB 0.642 33.305 32.600 0.105 0.000 1.604 540 M HN -0.026 nan 8.290 nan 0.000 0.457 541 K N 3.699 124.120 120.400 0.035 0.000 2.154 541 K HA 0.701 5.020 4.320 -0.000 0.000 0.264 541 K C -0.645 175.982 176.600 0.045 0.000 1.008 541 K CA -0.422 55.909 56.287 0.072 0.000 0.937 541 K CB 0.945 33.561 32.500 0.193 0.000 1.002 541 K HN 0.552 nan 8.250 nan 0.000 0.469 542 L N -2.365 118.918 121.223 0.099 0.000 3.041 542 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 542 L C -1.142 175.826 176.870 0.164 0.000 1.051 542 L CA -0.805 54.067 54.840 0.053 0.000 0.957 542 L CB 0.891 43.072 42.059 0.203 0.000 1.538 542 L HN 0.491 nan 8.230 nan 0.000 0.393 543 E N 0.450 120.713 120.200 0.104 0.000 2.113 543 E HA 0.755 5.105 4.350 -0.000 0.000 0.273 543 E C -1.001 175.647 176.600 0.080 0.000 0.924 543 E CA -0.784 55.717 56.400 0.168 0.000 0.764 543 E CB 1.895 31.731 29.700 0.227 0.000 1.104 543 E HN 0.854 nan 8.360 nan 0.000 0.406 544 A N 2.919 125.781 122.820 0.071 0.000 2.342 544 A HA 0.460 4.780 4.320 -0.000 0.000 0.323 544 A C -0.212 177.465 177.584 0.155 0.000 1.125 544 A CA -0.707 51.352 52.037 0.036 0.000 0.785 544 A CB 1.136 20.043 19.000 -0.154 0.000 1.221 544 A HN 0.435 nan 8.150 nan 0.000 0.463 545 V N 2.469 122.420 119.914 0.062 0.000 2.585 545 V HA 0.046 4.166 4.120 -0.000 0.000 0.296 545 V C 0.370 176.515 176.094 0.086 0.000 1.035 545 V CA 0.051 62.359 62.300 0.013 0.000 1.084 545 V CB 1.017 32.812 31.823 -0.046 0.000 0.953 545 V HN 0.903 nan 8.190 nan 0.000 0.483 546 D N 4.484 124.834 120.400 -0.083 0.000 2.374 546 D HA 0.123 4.762 4.640 -0.000 0.000 0.240 546 D C 0.796 177.007 176.300 -0.148 0.000 1.229 546 D CA 0.081 53.904 54.000 -0.295 0.000 0.895 546 D CB 0.806 41.244 40.800 -0.604 0.000 1.046 546 D HN 0.483 nan 8.370 nan 0.000 0.498 547 L N 3.065 124.263 121.223 -0.042 0.000 2.465 547 L HA -0.044 4.295 4.340 -0.000 0.000 0.224 547 L C 1.902 178.782 176.870 0.016 0.000 1.145 547 L CA 0.392 55.233 54.840 0.001 0.000 0.834 547 L CB -0.061 42.026 42.059 0.047 0.000 0.944 547 L HN 0.475 nan 8.230 nan 0.000 0.451 548 M N -1.071 118.507 119.600 -0.035 0.000 2.595 548 M HA 0.050 4.530 4.480 -0.000 0.000 0.248 548 M C 0.429 176.723 176.300 -0.011 0.000 1.119 548 M CA 0.856 56.145 55.300 -0.018 0.000 1.079 548 M CB -0.354 32.206 32.600 -0.067 0.000 1.472 548 M HN 0.132 nan 8.290 nan 0.000 0.501 549 E N 0.572 120.739 120.200 -0.054 0.000 3.079 549 E HA 0.161 4.510 4.350 -0.000 0.000 0.329 549 E C -2.151 174.399 176.600 -0.083 0.000 1.166 549 E CA -0.885 55.489 56.400 -0.043 0.000 0.876 549 E CB 1.275 30.916 29.700 -0.098 0.000 1.479 549 E HN -0.043 nan 8.360 nan 0.000 0.384 550 P HA -0.096 nan 4.420 nan 0.000 0.242 550 P C 1.039 178.213 177.300 -0.210 0.000 1.197 550 P CA 0.302 63.324 63.100 -0.130 0.000 0.765 550 P CB -0.168 31.409 31.700 -0.205 0.000 0.936 551 R N -0.005 120.363 120.500 -0.221 0.000 2.193 551 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 551 R C 0.463 176.572 176.300 -0.317 0.000 1.055 551 R CA 0.446 56.200 56.100 -0.578 0.000 0.995 551 R CB -0.685 29.467 30.300 -0.247 0.000 0.893 551 R HN 0.161 nan 8.270 nan 0.000 0.459 552 L N 2.286 123.387 121.223 -0.203 0.000 2.290 552 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 552 L C -0.190 176.599 176.870 -0.136 0.000 1.078 552 L CA -0.539 54.213 54.840 -0.147 0.000 0.815 552 L CB 1.450 43.393 42.059 -0.194 0.000 1.162 552 L HN 0.107 nan 8.230 nan 0.000 0.435 553 I N 2.769 123.306 120.570 -0.055 0.000 2.436 553 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 553 I C -0.603 175.525 176.117 0.017 0.000 1.010 553 I CA -0.352 60.922 61.300 -0.043 0.000 1.098 553 I CB 1.919 39.836 38.000 -0.139 0.000 1.266 553 I HN 0.636 nan 8.210 nan 0.000 0.434 554 C N 4.860 124.203 119.300 0.071 0.000 2.779 554 C HA 0.537 4.997 4.460 -0.000 0.000 0.314 554 C C 0.291 175.312 174.990 0.052 0.000 1.231 554 C CA -0.878 58.175 59.018 0.057 0.000 1.652 554 C CB 1.676 29.505 27.740 0.148 0.000 2.198 554 C HN 0.423 nan 8.230 nan 0.000 0.483 555 V N 2.107 121.927 119.914 -0.156 0.000 2.655 555 V HA 0.502 4.622 4.120 -0.000 0.000 0.300 555 V C 0.604 176.667 176.094 -0.051 0.000 1.044 555 V CA 0.896 63.057 62.300 -0.232 0.000 1.095 555 V CB 0.599 31.907 31.823 -0.858 0.000 0.952 555 V HN 1.219 nan 8.190 nan 0.000 0.485 556 A N 4.025 126.860 122.820 0.024 0.000 2.599 556 A HA 0.849 5.168 4.320 -0.000 0.000 0.290 556 A C -0.600 176.954 177.584 -0.050 0.000 1.101 556 A CA -0.599 51.355 52.037 -0.139 0.000 0.674 556 A CB 2.084 20.838 19.000 -0.411 0.000 1.277 556 A HN 0.640 nan 8.150 nan 0.000 0.419 557 T N 0.477 114.958 114.554 -0.122 0.000 2.912 557 T HA 0.495 4.844 4.350 -0.000 0.000 0.299 557 T C -0.735 173.898 174.700 -0.113 0.000 1.052 557 T CA -0.433 61.623 62.100 -0.072 0.000 0.996 557 T CB 1.584 70.431 68.868 -0.035 0.000 1.070 557 T HN 0.759 nan 8.240 nan 0.000 0.465 558 V N 4.074 123.940 119.914 -0.081 0.000 2.403 558 V HA 0.139 4.259 4.120 -0.000 0.000 0.265 558 V C 1.497 177.535 176.094 -0.095 0.000 1.034 558 V CA 0.377 62.616 62.300 -0.102 0.000 1.036 558 V CB 0.410 32.214 31.823 -0.031 0.000 1.032 558 V HN 0.838 nan 8.190 nan 0.000 0.478 559 K N 4.827 125.142 120.400 -0.141 0.000 2.334 559 K HA 0.198 4.518 4.320 -0.000 0.000 0.195 559 K C 0.522 177.050 176.600 -0.120 0.000 1.045 559 K CA 0.260 56.464 56.287 -0.137 0.000 1.004 559 K CB 0.438 32.837 32.500 -0.169 0.000 0.837 559 K HN 0.480 nan 8.250 nan 0.000 0.510 560 R N 0.616 121.041 120.500 -0.124 0.000 2.698 560 R HA 0.357 4.697 4.340 -0.000 0.000 0.275 560 R C -1.508 174.809 176.300 0.028 0.000 1.001 560 R CA -0.726 55.355 56.100 -0.030 0.000 0.896 560 R CB 2.350 32.655 30.300 0.008 0.000 1.218 560 R HN -0.137 nan 8.270 nan 0.000 0.462 561 V N 2.193 122.152 119.914 0.074 0.000 2.444 561 V HA 0.450 4.570 4.120 -0.000 0.000 0.294 561 V C -0.385 175.771 176.094 0.104 0.000 1.022 561 V CA -0.779 61.595 62.300 0.124 0.000 0.850 561 V CB 2.117 34.051 31.823 0.185 0.000 0.992 561 V HN 0.461 nan 8.190 nan 0.000 0.426 562 V N 6.063 126.045 119.914 0.112 0.000 2.380 562 V HA 0.484 4.603 4.120 -0.000 0.000 0.268 562 V C 0.402 176.497 176.094 0.001 0.000 1.008 562 V CA -0.396 61.864 62.300 -0.066 0.000 0.823 562 V CB 0.014 31.785 31.823 -0.087 0.000 1.053 562 V HN 1.050 nan 8.190 nan 0.000 0.446 563 H N 2.064 121.217 119.070 0.139 0.000 1.452 563 H HA -0.253 4.303 4.556 -0.001 0.000 0.090 563 H C 1.842 177.318 175.328 0.247 0.000 0.836 563 H CA 1.743 57.889 56.048 0.164 0.000 1.901 563 H CB -0.589 29.285 29.762 0.187 0.000 2.257 563 H HN 0.492 nan 8.280 nan 0.000 0.961 564 R N 1.283 122.010 120.500 0.377 0.000 2.285 564 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 564 R C 0.510 176.886 176.300 0.128 0.000 1.068 564 R CA 0.392 56.637 56.100 0.242 0.000 1.004 564 R CB -0.286 30.098 30.300 0.139 0.000 0.873 564 R HN 0.090 nan 8.270 nan 0.000 0.467 565 L N 1.131 122.462 121.223 0.179 0.000 2.317 565 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 565 L C -0.813 176.159 176.870 0.169 0.000 1.024 565 L CA -0.435 54.503 54.840 0.165 0.000 0.810 565 L CB 1.466 43.626 42.059 0.168 0.000 1.240 565 L HN -0.136 nan 8.230 nan 0.000 0.427 566 L N 3.147 124.421 121.223 0.085 0.000 2.329 566 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 566 L C 0.063 176.928 176.870 -0.008 0.000 1.014 566 L CA -0.591 54.223 54.840 -0.043 0.000 0.814 566 L CB 1.812 43.655 42.059 -0.359 0.000 1.257 566 L HN 0.587 nan 8.230 nan 0.000 0.424 567 S N 3.752 119.293 115.700 -0.264 0.000 2.430 567 S HA 0.493 4.963 4.470 -0.000 0.000 0.289 567 S C -0.240 174.105 174.600 -0.424 0.000 1.143 567 S CA -0.712 57.078 58.200 -0.683 0.000 1.067 567 S CB 0.109 62.607 63.200 -1.171 0.000 0.964 567 S HN 0.328 nan 8.310 nan 0.000 0.485 568 I N 5.340 125.667 120.570 -0.406 0.000 2.315 568 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 568 I C 0.296 176.149 176.117 -0.441 0.000 1.006 568 I CA -0.481 60.567 61.300 -0.421 0.000 1.265 568 I CB 0.572 38.270 38.000 -0.504 0.000 1.387 568 I HN 0.736 nan 8.210 nan 0.000 0.475 569 H N 6.436 125.238 119.070 -0.447 0.000 2.458 569 H HA 0.464 5.020 4.556 -0.000 0.000 0.330 569 H C -1.384 173.712 175.328 -0.387 0.000 1.111 569 H CA -0.348 55.517 56.048 -0.306 0.000 1.245 569 H CB 0.913 30.576 29.762 -0.165 0.000 1.456 569 H HN 0.290 nan 8.280 nan 0.000 0.488 570 F N 3.503 123.079 119.950 -0.623 0.000 2.350 570 F HA 0.161 4.688 4.527 -0.000 0.000 0.365 570 F C 0.079 175.661 175.800 -0.362 0.000 1.122 570 F CA -0.865 56.924 58.000 -0.352 0.000 1.139 570 F CB 0.361 39.172 39.000 -0.314 0.000 1.220 570 F HN 0.598 nan 8.300 nan 0.000 0.499 571 D N 2.245 122.606 120.400 -0.064 0.000 2.586 571 D HA 0.319 4.959 4.640 -0.000 0.000 0.234 571 D C 1.178 177.495 176.300 0.028 0.000 1.132 571 D CA 1.698 55.721 54.000 0.039 0.000 0.860 571 D CB 0.577 41.415 40.800 0.063 0.000 1.159 571 D HN 0.843 nan 8.370 nan 0.000 0.490 572 G N 0.924 109.731 108.800 0.012 0.000 2.213 572 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 572 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 572 G C -0.212 174.474 174.900 -0.357 0.000 0.992 572 G CA -0.454 44.531 45.100 -0.191 0.000 0.632 572 G HN 0.427 nan 8.290 nan 0.000 0.511 573 W N 0.972 122.177 121.300 -0.158 0.000 2.576 573 W HA 0.680 5.340 4.660 -0.000 0.000 0.360 573 W C 0.261 176.785 176.519 0.010 0.000 1.109 573 W CA -0.831 56.386 57.345 -0.213 0.000 1.237 573 W CB 0.637 29.812 29.460 -0.476 0.000 1.369 573 W HN 0.002 nan 8.180 nan 0.000 0.609 574 D N 0.116 120.756 120.400 0.398 0.000 2.368 574 D HA -0.025 4.614 4.640 -0.000 0.000 0.240 574 D C 1.103 177.674 176.300 0.452 0.000 1.169 574 D CA 0.507 54.750 54.000 0.404 0.000 0.906 574 D CB 1.496 42.552 40.800 0.426 0.000 1.187 574 D HN 0.284 nan 8.370 nan 0.000 0.435 575 S N 0.605 116.500 115.700 0.324 0.000 2.469 575 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 575 S C 1.708 176.418 174.600 0.183 0.000 0.998 575 S CA 0.542 58.898 58.200 0.259 0.000 0.957 575 S CB 0.103 63.384 63.200 0.135 0.000 0.764 575 S HN 0.432 nan 8.310 nan 0.000 0.514 576 E N -0.325 119.972 120.200 0.162 0.000 2.338 576 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 576 E C 0.946 177.481 176.600 -0.107 0.000 1.007 576 E CA 0.592 56.993 56.400 0.001 0.000 0.849 576 E CB -0.406 29.245 29.700 -0.083 0.000 0.774 576 E HN 0.858 nan 8.360 nan 0.000 0.506 577 Y N 0.800 121.130 120.300 0.050 0.000 2.490 577 Y HA 0.146 4.696 4.550 -0.000 0.000 0.281 577 Y C 0.691 176.649 175.900 0.097 0.000 1.174 577 Y CA -0.377 57.715 58.100 -0.013 0.000 1.295 577 Y CB 0.202 38.572 38.460 -0.150 0.000 1.062 577 Y HN 0.037 nan 8.280 nan 0.000 0.522 578 D N 1.622 122.137 120.400 0.192 0.000 2.400 578 D HA 0.009 4.648 4.640 -0.000 0.000 0.238 578 D C 0.197 176.490 176.300 -0.011 0.000 1.157 578 D CA 0.303 54.343 54.000 0.067 0.000 0.889 578 D CB 0.518 41.273 40.800 -0.076 0.000 1.199 578 D HN 0.332 nan 8.370 nan 0.000 0.436 579 Q N 0.620 120.362 119.800 -0.097 0.000 2.331 579 Q HA 0.340 4.680 4.340 -0.000 0.000 0.272 579 Q C -1.607 174.289 176.000 -0.174 0.000 1.062 579 Q CA -0.966 54.807 55.803 -0.051 0.000 0.806 579 Q CB 1.039 29.843 28.738 0.111 0.000 1.312 579 Q HN 0.434 nan 8.270 nan 0.000 0.431 580 W N 3.170 124.477 121.300 0.010 0.000 2.335 580 W HA 0.490 5.151 4.660 0.000 0.000 0.306 580 W C -0.090 176.426 176.519 -0.006 0.000 1.216 580 W CA -0.384 56.960 57.345 -0.002 0.000 1.237 580 W CB 1.557 31.038 29.460 0.036 0.000 1.243 580 W HN 0.529 nan 8.180 nan 0.000 0.493 581 V N 0.351 120.379 119.914 0.190 0.000 3.114 581 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 581 V C -0.874 175.228 176.094 0.013 0.000 1.168 581 V CA -1.199 61.134 62.300 0.056 0.000 1.015 581 V CB 1.824 33.602 31.823 -0.075 0.000 1.050 581 V HN 0.384 nan 8.190 nan 0.000 0.433 582 D N 1.525 121.912 120.400 -0.022 0.000 2.345 582 D HA 0.262 4.902 4.640 -0.000 0.000 0.247 582 D C 1.382 177.548 176.300 -0.222 0.000 1.108 582 D CA 0.432 54.388 54.000 -0.074 0.000 0.894 582 D CB 1.586 42.361 40.800 -0.042 0.000 1.203 582 D HN 1.034 nan 8.370 nan 0.000 0.430 583 C N 2.361 121.485 119.300 -0.293 0.000 2.398 583 C HA -0.146 4.314 4.460 -0.000 0.000 0.279 583 C C 1.434 176.290 174.990 -0.224 0.000 1.250 583 C CA 0.658 59.407 59.018 -0.448 0.000 1.786 583 C CB -0.981 26.466 27.740 -0.489 0.000 2.018 583 C HN 0.696 nan 8.230 nan 0.000 0.494 584 E N 1.165 121.280 120.200 -0.142 0.000 2.451 584 E HA 0.145 4.495 4.350 -0.000 0.000 0.194 584 E C 0.604 177.134 176.600 -0.118 0.000 1.027 584 E CA -0.219 56.144 56.400 -0.062 0.000 0.914 584 E CB 0.235 29.928 29.700 -0.013 0.000 1.054 584 E HN 0.576 nan 8.360 nan 0.000 0.461 585 S N 2.604 118.191 115.700 -0.189 0.000 2.546 585 S HA 0.009 4.479 4.470 -0.000 0.000 0.290 585 S C -1.537 172.730 174.600 -0.555 0.000 1.290 585 S CA -1.101 56.944 58.200 -0.258 0.000 1.069 585 S CB 0.614 63.672 63.200 -0.237 0.000 0.846 585 S HN 0.057 nan 8.310 nan 0.000 0.495 586 P HA 0.182 nan 4.420 nan 0.000 0.255 586 P C -0.280 176.351 177.300 -1.115 0.000 1.301 586 P CA 0.256 62.528 63.100 -1.380 0.000 0.817 586 P CB 0.084 31.258 31.700 -0.878 0.000 1.259 587 D N 0.184 120.142 120.400 -0.737 0.000 2.440 587 D HA 0.191 4.831 4.640 -0.000 0.000 0.216 587 D C 0.830 176.754 176.300 -0.626 0.000 1.150 587 D CA 0.079 53.760 54.000 -0.533 0.000 0.832 587 D CB 0.932 41.591 40.800 -0.235 0.000 0.992 587 D HN 0.360 nan 8.370 nan 0.000 0.502 588 I N -2.666 117.409 120.570 -0.824 0.000 2.689 588 I HA 0.598 4.768 4.170 -0.000 0.000 0.299 588 I C -1.485 174.154 176.117 -0.797 0.000 1.059 588 I CA -0.955 60.030 61.300 -0.525 0.000 1.055 588 I CB 1.984 39.896 38.000 -0.147 0.000 1.243 588 I HN -0.338 nan 8.210 nan 0.000 0.425 589 Y N 2.829 122.910 120.300 -0.364 0.000 2.588 589 Y HA 0.600 5.150 4.550 -0.000 0.000 0.343 589 Y C -2.654 172.523 175.900 -1.204 0.000 1.065 589 Y CA -2.546 55.008 58.100 -0.911 0.000 1.038 589 Y CB 1.824 39.692 38.460 -0.986 0.000 1.297 589 Y HN 0.419 nan 8.280 nan 0.000 0.467 590 P HA 0.038 nan 4.420 nan 0.000 0.271 590 P C -0.290 176.710 177.300 -0.500 0.000 1.218 590 P CA -0.122 62.326 63.100 -1.087 0.000 0.780 590 P CB 0.730 31.688 31.700 -1.237 0.000 0.901 591 V N 2.575 122.170 119.914 -0.532 0.000 2.678 591 V HA 0.095 4.215 4.120 -0.000 0.000 0.304 591 V C 1.805 177.676 176.094 -0.372 0.000 1.086 591 V CA 2.460 64.313 62.300 -0.745 0.000 1.246 591 V CB -0.837 30.297 31.823 -1.149 0.000 0.861 591 V HN 1.089 nan 8.190 nan 0.000 0.491 592 G N 4.301 113.033 108.800 -0.112 0.000 2.176 592 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.232 592 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.232 592 G C 0.473 175.582 174.900 0.348 0.000 0.986 592 G CA 0.579 45.783 45.100 0.173 0.000 0.643 592 G HN 0.919 nan 8.290 nan 0.000 0.522 593 W N 0.546 121.963 121.300 0.194 0.000 2.379 593 W HA -0.028 4.632 4.660 0.000 0.000 0.307 593 W C 2.538 179.053 176.519 -0.006 0.000 1.200 593 W CA 2.516 59.955 57.345 0.156 0.000 1.297 593 W CB -0.552 28.924 29.460 0.027 0.000 1.140 593 W HN 0.323 nan 8.180 nan 0.000 0.507 594 C N 0.216 119.684 119.300 0.279 0.000 2.401 594 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 594 C C 2.624 177.593 174.990 -0.035 0.000 1.233 594 C CA 1.785 60.862 59.018 0.099 0.000 1.753 594 C CB -1.449 26.463 27.740 0.287 0.000 2.029 594 C HN 0.530 nan 8.230 nan 0.000 0.478 595 E N 0.152 120.378 120.200 0.044 0.000 2.106 595 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 595 E C 2.099 178.645 176.600 -0.091 0.000 0.984 595 E CA 0.833 57.245 56.400 0.021 0.000 0.806 595 E CB -0.179 29.587 29.700 0.109 0.000 0.750 595 E HN 0.692 nan 8.360 nan 0.000 0.458 596 L N 0.539 121.644 121.223 -0.197 0.000 2.072 596 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 596 L C 2.497 179.148 176.870 -0.364 0.000 1.079 596 L CA 1.874 56.527 54.840 -0.313 0.000 0.752 596 L CB -0.215 41.506 42.059 -0.563 0.000 0.906 596 L HN 0.258 nan 8.230 nan 0.000 0.436 597 T N -4.066 110.159 114.554 -0.548 0.000 3.100 597 T HA 0.207 4.557 4.350 -0.000 0.000 0.253 597 T C 1.400 175.932 174.700 -0.280 0.000 1.118 597 T CA 0.386 62.172 62.100 -0.524 0.000 1.058 597 T CB 0.158 68.455 68.868 -0.953 0.000 0.953 597 T HN 0.567 nan 8.240 nan 0.000 0.515 598 G N 0.307 108.989 108.800 -0.197 0.000 2.143 598 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 598 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 598 G C -0.159 174.697 174.900 -0.074 0.000 0.981 598 G CA 0.188 45.224 45.100 -0.106 0.000 0.665 598 G HN 0.715 nan 8.290 nan 0.000 0.528 599 Y N 0.833 121.005 120.300 -0.214 0.000 2.326 599 Y HA 0.560 5.110 4.550 -0.000 0.000 0.324 599 Y C 0.944 176.794 175.900 -0.082 0.000 1.291 599 Y CA -0.295 57.716 58.100 -0.148 0.000 1.348 599 Y CB 0.784 39.153 38.460 -0.152 0.000 1.294 599 Y HN 0.289 nan 8.280 nan 0.000 0.525 600 Q N 3.391 123.117 119.800 -0.123 0.000 2.256 600 Q HA 0.305 4.645 4.340 -0.000 0.000 0.254 600 Q C -1.496 174.592 176.000 0.147 0.000 0.916 600 Q CA -0.827 54.964 55.803 -0.019 0.000 0.932 600 Q CB 1.516 30.167 28.738 -0.145 0.000 1.207 600 Q HN 0.434 nan 8.270 nan 0.000 0.426 601 L N 3.041 124.331 121.223 0.111 0.000 2.312 601 L HA 0.186 4.525 4.340 -0.000 0.000 0.281 601 L C -0.623 176.233 176.870 -0.023 0.000 1.070 601 L CA -0.121 54.770 54.840 0.085 0.000 0.805 601 L CB 1.254 43.374 42.059 0.101 0.000 1.174 601 L HN 0.490 nan 8.230 nan 0.000 0.434 602 Q N 6.480 126.242 119.800 -0.062 0.000 2.286 602 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 602 Q C -2.238 173.608 176.000 -0.256 0.000 0.941 602 Q CA -1.790 53.950 55.803 -0.105 0.000 0.912 602 Q CB 0.745 29.444 28.738 -0.065 0.000 1.192 602 Q HN 0.477 nan 8.270 nan 0.000 0.410 603 P HA 0.208 nan 4.420 nan 0.000 0.276 603 P C -2.461 174.605 177.300 -0.390 0.000 1.261 603 P CA -1.727 61.089 63.100 -0.474 0.000 0.800 603 P CB -0.020 31.550 31.700 -0.217 0.000 1.066 604 P HA 0.147 nan 4.420 nan 0.000 0.225 604 P C -0.943 176.202 177.300 -0.259 0.000 1.813 604 P CA -0.042 62.850 63.100 -0.346 0.000 1.013 604 P CB -0.267 31.150 31.700 -0.471 0.000 1.961 605 V N 0.361 120.087 119.914 -0.314 0.000 2.777 605 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 605 V C 0.338 175.923 176.094 -0.848 0.000 1.112 605 V CA -1.479 60.558 62.300 -0.440 0.000 0.917 605 V CB 1.866 33.524 31.823 -0.274 0.000 1.018 605 V HN 0.270 nan 8.190 nan 0.000 0.426 606 A N 3.031 125.124 122.820 -1.212 0.000 2.752 606 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 606 A C 0.564 177.686 177.584 -0.770 0.000 1.597 606 A CA 0.928 51.952 52.037 -1.689 0.000 1.241 606 A CB -0.782 17.510 19.000 -1.181 0.000 1.061 606 A HN 1.840 nan 8.150 nan 0.000 0.576 607 A N 2.065 124.581 122.820 -0.506 0.000 2.581 607 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 607 A C -0.503 177.106 177.584 0.042 0.000 1.119 607 A CA -0.621 51.321 52.037 -0.158 0.000 0.670 607 A CB 0.775 19.693 19.000 -0.136 0.000 1.280 607 A HN 0.650 nan 8.150 nan 0.000 0.425 608 E N 0.280 120.507 120.200 0.046 0.000 2.239 608 E HA 0.595 4.945 4.350 -0.000 0.000 0.261 608 E C -1.906 174.713 176.600 0.032 0.000 1.016 608 E CA -1.684 54.761 56.400 0.076 0.000 0.882 608 E CB 0.660 30.395 29.700 0.059 0.000 1.190 608 E HN 0.561 nan 8.360 nan 0.000 0.415 609 P HA 0.000 nan 4.420 nan 0.000 0.216 609 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 609 P CB 0.000 31.688 31.700 -0.020 0.000 0.726