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 1erj_1_A DATA FIRST_RESID 283 DATA SEQUENCE HYLVPYNQRA NHSKPIPPFL LDLDSQSVPD ALKKQTNDYY ILYNPALPRE DATA SEQUENCE IDVELHKSLD HTSVVCCVKF SNDGEYLATG CNKTTQVYRV SDGSLVARLS DATA SEQUENCE DXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXSS DLYIRSVCFS PDGKFLATGA EDRLIRIWDI ENRKIVMILQ DATA SEQUENCE GHEQDIYSLD YFPSGDKLVS GSGDRTVRIW DLRTGQCSLT LSIEDGVTTV DATA SEQUENCE AVSPGDGKYI AAGSLDRAVR VWDSETGFLV ERLDXXXXXX TGHKDSVYSV DATA SEQUENCE VFTRDGQSVV SGSLDRSVKL WNLXXXXXXX XXXXXXXXTC EVTYIGHKDF DATA SEQUENCE VLSVATTQND EYILSGSKDR GVLFWDKKSG NPLLMLQGHR NSVISVAVAN DATA SEQUENCE GSSLGPEYNV FATGSGDCKA RIWKYKKI 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 283 H HA 0.000 nan 4.556 nan 0.000 0.296 283 H C 0.000 175.388 175.328 0.099 0.000 0.993 283 H CA 0.000 56.092 56.048 0.073 0.000 1.023 283 H CB 0.000 29.782 29.762 0.033 0.000 1.292 284 Y N 3.154 123.557 120.300 0.172 0.000 2.712 284 Y HA 0.291 4.840 4.550 -0.001 0.000 0.333 284 Y C -0.610 175.358 175.900 0.113 0.000 1.225 284 Y CA 0.592 58.763 58.100 0.118 0.000 1.499 284 Y CB 0.334 38.866 38.460 0.120 0.000 1.288 284 Y HN 0.453 nan 8.280 nan 0.000 0.575 285 L N 5.968 126.713 121.223 -0.796 0.000 2.434 285 L HA 0.407 4.747 4.340 -0.001 0.000 0.260 285 L C -1.127 175.207 176.870 -0.893 0.000 0.983 285 L CA -1.494 52.999 54.840 -0.579 0.000 0.820 285 L CB 2.188 44.110 42.059 -0.229 0.000 1.361 285 L HN 0.287 nan 8.230 nan 0.000 0.410 286 V N 2.721 122.378 119.914 -0.428 0.000 2.470 286 V HA 0.160 4.279 4.120 -0.001 0.000 0.276 286 V C -2.010 173.986 176.094 -0.164 0.000 1.040 286 V CA -1.178 60.980 62.300 -0.236 0.000 1.008 286 V CB 0.641 32.457 31.823 -0.012 0.000 0.990 286 V HN 0.564 nan 8.190 nan 0.000 0.477 287 P HA 0.091 nan 4.420 nan 0.000 0.271 287 P C 0.347 177.552 177.300 -0.158 0.000 1.220 287 P CA -0.207 62.770 63.100 -0.205 0.000 0.768 287 P CB 0.206 31.770 31.700 -0.226 0.000 0.848 288 Y N 2.443 122.710 120.300 -0.055 0.000 2.446 288 Y HA -0.237 4.312 4.550 -0.001 0.000 0.287 288 Y C 1.468 177.338 175.900 -0.050 0.000 1.159 288 Y CA 1.309 59.380 58.100 -0.049 0.000 1.297 288 Y CB -1.455 36.983 38.460 -0.037 0.000 0.974 288 Y HN 0.305 nan 8.280 nan 0.000 0.557 289 N N 0.509 119.069 118.700 -0.234 0.000 2.422 289 N HA -0.095 4.644 4.740 -0.001 0.000 0.181 289 N C 0.766 176.222 175.510 -0.090 0.000 1.080 289 N CA 0.621 53.592 53.050 -0.132 0.000 0.893 289 N CB -0.231 38.114 38.487 -0.236 0.000 0.973 289 N HN 0.628 nan 8.380 nan 0.000 0.456 290 Q N -0.035 119.708 119.800 -0.095 0.000 2.155 290 Q HA 0.293 4.632 4.340 -0.001 0.000 0.220 290 Q C 1.076 177.027 176.000 -0.083 0.000 0.819 290 Q CA -0.393 55.366 55.803 -0.073 0.000 1.032 290 Q CB 0.723 29.429 28.738 -0.053 0.000 1.151 290 Q HN 0.293 nan 8.270 nan 0.000 0.487 291 R N 0.745 121.191 120.500 -0.091 0.000 2.094 291 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 291 R C 2.083 178.251 176.300 -0.220 0.000 1.137 291 R CA 1.732 57.742 56.100 -0.150 0.000 0.943 291 R CB -0.266 29.956 30.300 -0.130 0.000 0.850 291 R HN 0.162 nan 8.270 nan 0.000 0.433 292 A N 1.366 124.077 122.820 -0.182 0.000 2.066 292 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 292 A C 0.960 178.443 177.584 -0.168 0.000 1.157 292 A CA 0.083 51.994 52.037 -0.210 0.000 0.670 292 A CB -0.444 18.455 19.000 -0.169 0.000 0.804 292 A HN 0.228 nan 8.150 nan 0.000 0.453 293 N N 0.100 118.730 118.700 -0.118 0.000 2.374 293 N HA -0.114 4.626 4.740 -0.001 0.000 0.269 293 N C 0.640 176.107 175.510 -0.072 0.000 1.310 293 N CA 0.501 53.509 53.050 -0.070 0.000 0.877 293 N CB 0.131 38.588 38.487 -0.051 0.000 1.096 293 N HN 0.556 nan 8.380 nan 0.000 0.484 294 H N 1.612 120.619 119.070 -0.106 0.000 2.470 294 H HA 0.017 4.573 4.556 -0.001 0.000 0.289 294 H C 1.211 176.510 175.328 -0.048 0.000 1.033 294 H CA 1.620 57.613 56.048 -0.092 0.000 1.331 294 H CB 0.369 30.078 29.762 -0.089 0.000 1.414 294 H HN 0.534 nan 8.280 nan 0.000 0.545 295 S N 0.672 116.389 115.700 0.029 0.000 2.602 295 S HA 0.119 4.589 4.470 -0.001 0.000 0.246 295 S C 0.046 174.632 174.600 -0.023 0.000 1.009 295 S CA -0.913 57.295 58.200 0.013 0.000 1.052 295 S CB -0.412 62.820 63.200 0.054 0.000 0.778 295 S HN 0.380 nan 8.310 nan 0.000 0.455 296 K N 1.581 121.952 120.400 -0.048 0.000 2.107 296 K HA 0.503 4.822 4.320 -0.001 0.000 0.251 296 K C -2.547 174.017 176.600 -0.060 0.000 1.012 296 K CA -1.817 54.457 56.287 -0.022 0.000 0.920 296 K CB -0.431 32.090 32.500 0.035 0.000 1.033 296 K HN 0.108 nan 8.250 nan 0.000 0.478 297 P HA 0.159 nan 4.420 nan 0.000 0.276 297 P C -0.317 176.859 177.300 -0.208 0.000 1.252 297 P CA -0.528 62.471 63.100 -0.167 0.000 0.802 297 P CB 0.541 32.105 31.700 -0.226 0.000 1.035 298 I N 2.093 122.565 120.570 -0.164 0.000 2.556 298 I HA 0.122 4.291 4.170 -0.001 0.000 0.284 298 I C -1.900 174.084 176.117 -0.223 0.000 1.114 298 I CA -2.148 59.066 61.300 -0.143 0.000 1.418 298 I CB -0.419 37.514 38.000 -0.112 0.000 1.394 298 I HN 0.187 nan 8.210 nan 0.000 0.552 299 P HA 0.107 nan 4.420 nan 0.000 0.265 299 P C -1.913 175.338 177.300 -0.080 0.000 1.193 299 P CA -0.838 62.201 63.100 -0.101 0.000 0.765 299 P CB 0.080 31.890 31.700 0.183 0.000 0.823 300 P HA -0.219 nan 4.420 nan 0.000 0.217 300 P C 1.069 178.421 177.300 0.087 0.000 1.151 300 P CA 1.341 64.471 63.100 0.049 0.000 0.849 300 P CB -0.467 31.304 31.700 0.118 0.000 0.787 301 F N -1.928 118.024 119.950 0.004 0.000 2.604 301 F HA 0.061 4.588 4.527 -0.001 0.000 0.298 301 F C 1.319 177.102 175.800 -0.029 0.000 1.131 301 F CA 0.840 58.832 58.000 -0.013 0.000 1.457 301 F CB -0.948 38.033 39.000 -0.032 0.000 1.095 301 F HN -0.173 nan 8.300 nan 0.000 0.574 302 L N 0.695 121.540 121.223 -0.630 0.000 2.664 302 L HA 0.205 4.545 4.340 -0.001 0.000 0.233 302 L C 2.694 179.405 176.870 -0.265 0.000 1.113 302 L CA 0.360 54.843 54.840 -0.595 0.000 0.896 302 L CB -0.066 41.541 42.059 -0.753 0.000 1.163 302 L HN 0.318 nan 8.230 nan 0.000 0.497 303 L N -1.677 119.446 121.223 -0.168 0.000 2.191 303 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 303 L C 0.878 177.711 176.870 -0.062 0.000 1.103 303 L CA 1.834 56.617 54.840 -0.095 0.000 0.769 303 L CB -0.486 41.535 42.059 -0.063 0.000 0.908 303 L HN 0.183 nan 8.230 nan 0.000 0.438 304 D N -0.850 119.520 120.400 -0.049 0.000 2.473 304 D HA 0.523 5.162 4.640 -0.001 0.000 0.253 304 D C 0.722 177.020 176.300 -0.003 0.000 1.233 304 D CA 0.367 54.355 54.000 -0.019 0.000 0.908 304 D CB 1.444 42.243 40.800 -0.003 0.000 1.170 304 D HN 0.172 nan 8.370 nan 0.000 0.558 305 L N 1.672 122.900 121.223 0.009 0.000 2.622 305 L HA 0.179 4.519 4.340 -0.001 0.000 0.233 305 L C 1.124 178.065 176.870 0.119 0.000 1.156 305 L CA 1.236 56.117 54.840 0.068 0.000 0.866 305 L CB -1.832 40.268 42.059 0.068 0.000 0.980 305 L HN 0.607 nan 8.230 nan 0.000 0.448 306 D N -0.704 119.722 120.400 0.043 0.000 2.412 306 D HA 0.487 5.126 4.640 -0.001 0.000 0.257 306 D C 1.383 177.642 176.300 -0.069 0.000 1.217 306 D CA 0.301 54.293 54.000 -0.013 0.000 0.897 306 D CB 0.227 41.015 40.800 -0.020 0.000 1.132 306 D HN 0.917 nan 8.370 nan 0.000 0.493 307 S N 0.485 116.032 115.700 -0.256 0.000 2.527 307 S HA 0.358 4.828 4.470 -0.001 0.000 0.222 307 S C 1.869 176.336 174.600 -0.222 0.000 0.985 307 S CA 1.269 59.245 58.200 -0.372 0.000 0.921 307 S CB 0.042 62.592 63.200 -1.083 0.000 0.772 307 S HN 1.055 nan 8.310 nan 0.000 0.529 308 Q N -0.113 119.588 119.800 -0.165 0.000 2.412 308 Q HA 0.720 5.060 4.340 -0.001 0.000 0.298 308 Q C 0.943 176.908 176.000 -0.058 0.000 0.938 308 Q CA 0.581 56.322 55.803 -0.104 0.000 0.968 308 Q CB -1.086 27.596 28.738 -0.092 0.000 1.187 308 Q HN 0.940 nan 8.270 nan 0.000 0.421 309 S N -1.769 113.905 115.700 -0.044 0.000 2.348 309 S HA 0.567 5.037 4.470 -0.001 0.000 0.276 309 S C 0.852 175.452 174.600 0.000 0.000 1.027 309 S CA 0.678 58.868 58.200 -0.017 0.000 1.386 309 S CB -0.375 62.820 63.200 -0.009 0.000 1.122 309 S HN 1.430 nan 8.310 nan 0.000 0.573 310 V N 2.796 122.712 119.914 0.004 0.000 2.607 310 V HA 0.717 4.837 4.120 -0.001 0.000 0.289 310 V C -2.590 173.514 176.094 0.017 0.000 1.053 310 V CA -2.124 60.191 62.300 0.025 0.000 0.996 310 V CB 0.031 31.886 31.823 0.053 0.000 0.995 310 V HN 0.078 nan 8.190 nan 0.000 0.476 311 P HA 0.213 nan 4.420 nan 0.000 0.264 311 P C 0.905 178.213 177.300 0.012 0.000 1.179 311 P CA 1.002 64.109 63.100 0.011 0.000 0.763 311 P CB 0.353 32.058 31.700 0.008 0.000 0.806 312 D N 1.831 122.234 120.400 0.005 0.000 2.309 312 D HA -0.118 4.522 4.640 -0.001 0.000 0.212 312 D C 1.697 178.001 176.300 0.007 0.000 0.968 312 D CA 1.390 55.395 54.000 0.008 0.000 0.882 312 D CB -0.421 40.378 40.800 -0.001 0.000 0.918 312 D HN 0.471 nan 8.370 nan 0.000 0.503 313 A N -0.582 122.234 122.820 -0.005 0.000 2.132 313 A HA 0.434 4.754 4.320 -0.001 0.000 0.213 313 A C 1.926 179.488 177.584 -0.037 0.000 1.154 313 A CA 0.354 52.373 52.037 -0.030 0.000 0.753 313 A CB 0.082 19.059 19.000 -0.039 0.000 0.826 313 A HN 0.483 nan 8.150 nan 0.000 0.469 314 L N -0.649 120.580 121.223 0.010 0.000 2.728 314 L HA 0.231 4.571 4.340 -0.001 0.000 0.238 314 L C 0.304 177.292 176.870 0.198 0.000 1.143 314 L CA -0.005 54.867 54.840 0.053 0.000 0.937 314 L CB 0.022 42.085 42.059 0.005 0.000 1.225 314 L HN 0.448 nan 8.230 nan 0.000 0.507 315 K N -0.129 120.383 120.400 0.187 0.000 2.527 315 K HA 0.466 4.786 4.320 -0.001 0.000 0.260 315 K C -1.185 175.544 176.600 0.215 0.000 0.937 315 K CA -0.895 55.531 56.287 0.232 0.000 0.826 315 K CB 2.285 34.873 32.500 0.146 0.000 1.359 315 K HN -0.217 nan 8.250 nan 0.000 0.434 316 K N 2.512 123.062 120.400 0.250 0.000 2.450 316 K HA 0.211 4.531 4.320 -0.001 0.000 0.257 316 K C -1.534 175.148 176.600 0.137 0.000 0.953 316 K CA -0.507 55.901 56.287 0.202 0.000 0.844 316 K CB 1.743 34.421 32.500 0.296 0.000 1.103 316 K HN 0.682 nan 8.250 nan 0.000 0.429 317 Q N 2.180 122.007 119.800 0.045 0.000 2.365 317 Q HA 0.439 4.779 4.340 -0.001 0.000 0.269 317 Q C -1.287 174.631 176.000 -0.136 0.000 1.061 317 Q CA -0.409 55.380 55.803 -0.023 0.000 0.816 317 Q CB 2.056 30.780 28.738 -0.022 0.000 1.325 317 Q HN 0.774 nan 8.270 nan 0.000 0.446 318 T N -0.729 113.665 114.554 -0.267 0.000 2.778 318 T HA 0.374 4.724 4.350 -0.001 0.000 0.293 318 T C 0.592 175.185 174.700 -0.179 0.000 1.144 318 T CA -0.365 61.575 62.100 -0.267 0.000 1.010 318 T CB 0.547 69.134 68.868 -0.468 0.000 1.325 318 T HN 0.683 nan 8.240 nan 0.000 0.515 319 N N 0.285 118.921 118.700 -0.108 0.000 2.396 319 N HA -0.102 4.638 4.740 -0.001 0.000 0.180 319 N C 0.440 175.943 175.510 -0.013 0.000 1.028 319 N CA 0.987 54.010 53.050 -0.045 0.000 0.893 319 N CB -0.330 38.143 38.487 -0.024 0.000 0.967 319 N HN 0.610 nan 8.380 nan 0.000 0.440 320 D N -0.753 119.629 120.400 -0.030 0.000 2.366 320 D HA 0.060 4.700 4.640 -0.001 0.000 0.205 320 D C -0.084 176.365 176.300 0.248 0.000 1.022 320 D CA 0.411 54.471 54.000 0.101 0.000 0.868 320 D CB 0.376 41.280 40.800 0.173 0.000 0.953 320 D HN 0.477 nan 8.370 nan 0.000 0.514 321 Y N -1.059 119.337 120.300 0.160 0.000 2.765 321 Y HA 0.417 4.966 4.550 -0.001 0.000 0.350 321 Y C -1.895 174.133 175.900 0.212 0.000 1.196 321 Y CA -1.971 56.230 58.100 0.169 0.000 1.119 321 Y CB 0.152 38.748 38.460 0.226 0.000 1.368 321 Y HN -0.111 nan 8.280 nan 0.000 0.463 322 Y N 0.493 120.905 120.300 0.187 0.000 2.562 322 Y HA 0.918 5.467 4.550 -0.001 0.000 0.345 322 Y C -1.777 174.189 175.900 0.111 0.000 1.045 322 Y CA -2.072 56.078 58.100 0.084 0.000 1.028 322 Y CB 1.804 40.267 38.460 0.006 0.000 1.297 322 Y HN 0.688 nan 8.280 nan 0.000 0.463 323 I N 3.649 124.314 120.570 0.158 0.000 2.509 323 I HA 0.439 4.609 4.170 -0.001 0.000 0.293 323 I C -1.047 175.026 176.117 -0.072 0.000 1.020 323 I CA -0.997 60.234 61.300 -0.114 0.000 1.088 323 I CB 2.200 40.035 38.000 -0.275 0.000 1.267 323 I HN 0.548 nan 8.210 nan 0.000 0.430 324 L N 5.818 126.954 121.223 -0.146 0.000 2.322 324 L HA 0.486 4.825 4.340 -0.001 0.000 0.281 324 L C -1.153 175.632 176.870 -0.143 0.000 1.014 324 L CA -0.635 54.217 54.840 0.021 0.000 0.815 324 L CB 1.198 43.363 42.059 0.178 0.000 1.247 324 L HN 0.422 nan 8.230 nan 0.000 0.421 325 Y N 1.362 121.643 120.300 -0.032 0.000 2.387 325 Y HA 0.233 4.783 4.550 -0.001 0.000 0.330 325 Y C 0.674 176.208 175.900 -0.610 0.000 1.133 325 Y CA -0.556 57.415 58.100 -0.215 0.000 1.152 325 Y CB 1.199 39.542 38.460 -0.195 0.000 1.215 325 Y HN 0.498 nan 8.280 nan 0.000 0.466 326 N N 4.931 123.215 118.700 -0.692 0.000 2.452 326 N HA 0.025 4.764 4.740 -0.001 0.000 0.266 326 N C -1.792 173.306 175.510 -0.687 0.000 1.209 326 N CA -1.328 50.935 53.050 -1.312 0.000 0.929 326 N CB 1.032 39.104 38.487 -0.693 0.000 1.063 326 N HN 0.394 nan 8.380 nan 0.000 0.472 327 P HA -0.015 nan 4.420 nan 0.000 0.237 327 P C 0.333 177.374 177.300 -0.431 0.000 1.178 327 P CA 0.540 63.294 63.100 -0.576 0.000 0.766 327 P CB 0.288 31.469 31.700 -0.865 0.000 0.876 328 A N -1.222 121.428 122.820 -0.282 0.000 2.238 328 A HA 0.258 4.578 4.320 -0.001 0.000 0.210 328 A C 0.853 178.403 177.584 -0.056 0.000 1.179 328 A CA 0.187 52.191 52.037 -0.056 0.000 0.827 328 A CB -0.417 18.603 19.000 0.034 0.000 0.856 328 A HN 0.230 nan 8.150 nan 0.000 0.488 329 L N -0.758 120.400 121.223 -0.108 0.000 2.279 329 L HA 0.647 4.986 4.340 -0.001 0.000 0.262 329 L C -2.756 174.065 176.870 -0.082 0.000 1.019 329 L CA -2.081 52.718 54.840 -0.068 0.000 0.823 329 L CB 1.577 43.605 42.059 -0.052 0.000 1.358 329 L HN -0.159 nan 8.230 nan 0.000 0.432 330 P HA 0.309 nan 4.420 nan 0.000 0.281 330 P C -1.464 175.776 177.300 -0.101 0.000 1.286 330 P CA -0.411 62.646 63.100 -0.073 0.000 0.772 330 P CB 0.479 32.154 31.700 -0.042 0.000 0.862 331 R N 2.151 122.546 120.500 -0.175 0.000 2.483 331 R HA 0.232 4.571 4.340 -0.001 0.000 0.329 331 R C 0.815 176.999 176.300 -0.193 0.000 0.961 331 R CA 1.053 56.983 56.100 -0.284 0.000 1.041 331 R CB -0.454 29.504 30.300 -0.571 0.000 0.930 331 R HN 0.482 nan 8.270 nan 0.000 0.413 332 E N 5.708 125.845 120.200 -0.106 0.000 2.184 332 E HA 0.213 4.563 4.350 -0.001 0.000 0.194 332 E C 0.655 177.240 176.600 -0.024 0.000 0.978 332 E CA 0.461 56.834 56.400 -0.046 0.000 0.998 332 E CB -0.392 29.315 29.700 0.011 0.000 1.240 332 E HN 0.695 nan 8.360 nan 0.000 0.492 333 I N 2.558 123.126 120.570 -0.003 0.000 2.752 333 I HA 0.161 4.331 4.170 -0.001 0.000 0.289 333 I C -0.259 175.896 176.117 0.063 0.000 1.197 333 I CA 0.266 61.569 61.300 0.005 0.000 1.432 333 I CB 0.547 38.431 38.000 -0.193 0.000 1.359 333 I HN 0.348 nan 8.210 nan 0.000 0.571 334 D N 5.816 126.281 120.400 0.109 0.000 2.248 334 D HA 0.557 5.196 4.640 -0.001 0.000 0.246 334 D C -1.103 175.313 176.300 0.195 0.000 1.027 334 D CA -0.284 53.813 54.000 0.162 0.000 0.853 334 D CB 1.830 42.724 40.800 0.156 0.000 1.243 334 D HN 0.112 nan 8.370 nan 0.000 0.462 335 V N 3.307 123.326 119.914 0.176 0.000 2.604 335 V HA 0.513 4.633 4.120 -0.001 0.000 0.305 335 V C -0.219 176.012 176.094 0.229 0.000 1.043 335 V CA -0.715 61.702 62.300 0.195 0.000 0.888 335 V CB 1.754 33.570 31.823 -0.011 0.000 0.995 335 V HN 0.550 nan 8.190 nan 0.000 0.429 336 E N 2.608 122.970 120.200 0.270 0.000 2.343 336 E HA 0.503 4.852 4.350 -0.001 0.000 0.270 336 E C -1.481 175.216 176.600 0.162 0.000 0.895 336 E CA -1.130 55.411 56.400 0.234 0.000 0.767 336 E CB 3.040 32.881 29.700 0.235 0.000 1.248 336 E HN 0.468 nan 8.360 nan 0.000 0.440 337 L N 2.467 123.701 121.223 0.018 0.000 2.319 337 L HA 0.166 4.505 4.340 -0.001 0.000 0.280 337 L C 0.579 177.338 176.870 -0.184 0.000 1.099 337 L CA 0.610 55.246 54.840 -0.339 0.000 0.828 337 L CB 0.354 42.232 42.059 -0.301 0.000 1.150 337 L HN 0.649 nan 8.230 nan 0.000 0.442 338 H N 4.171 123.014 119.070 -0.378 0.000 2.379 338 H HA 0.414 4.969 4.556 -0.001 0.000 0.308 338 H C -0.398 174.778 175.328 -0.255 0.000 1.047 338 H CA 0.840 56.727 56.048 -0.269 0.000 1.371 338 H CB 0.659 30.268 29.762 -0.255 0.000 1.449 338 H HN 0.413 nan 8.280 nan 0.000 0.564 339 K N 0.119 120.233 120.400 -0.476 0.000 2.523 339 K HA 0.306 4.626 4.320 -0.001 0.000 0.257 339 K C -1.379 174.988 176.600 -0.389 0.000 0.932 339 K CA -0.615 55.402 56.287 -0.450 0.000 0.812 339 K CB 2.248 34.478 32.500 -0.451 0.000 1.326 339 K HN 0.115 nan 8.250 nan 0.000 0.433 340 S N 2.613 118.134 115.700 -0.299 0.000 2.498 340 S HA 0.628 5.098 4.470 -0.001 0.000 0.317 340 S C -0.874 173.621 174.600 -0.176 0.000 1.090 340 S CA -0.717 57.339 58.200 -0.240 0.000 1.089 340 S CB 0.209 63.297 63.200 -0.187 0.000 0.997 340 S HN 0.407 nan 8.310 nan 0.000 0.470 341 L N 4.361 125.492 121.223 -0.154 0.000 2.298 341 L HA 0.508 4.848 4.340 -0.001 0.000 0.284 341 L C -0.483 176.409 176.870 0.036 0.000 1.013 341 L CA -0.997 53.758 54.840 -0.142 0.000 0.824 341 L CB 1.338 43.156 42.059 -0.401 0.000 1.221 341 L HN 0.483 nan 8.230 nan 0.000 0.418 342 D N 1.664 122.064 120.400 -0.001 0.000 2.389 342 D HA 0.278 4.918 4.640 -0.001 0.000 0.247 342 D C -0.372 175.912 176.300 -0.025 0.000 1.128 342 D CA 0.226 54.255 54.000 0.049 0.000 0.884 342 D CB 0.963 41.770 40.800 0.010 0.000 1.194 342 D HN 0.401 nan 8.370 nan 0.000 0.441 343 H N -1.167 117.927 119.070 0.040 0.000 2.747 343 H HA 0.295 4.851 4.556 -0.001 0.000 0.371 343 H C 0.657 176.007 175.328 0.038 0.000 1.161 343 H CA -0.655 55.422 56.048 0.048 0.000 1.167 343 H CB 1.588 31.383 29.762 0.056 0.000 1.732 343 H HN 0.177 nan 8.280 nan 0.000 0.544 344 T N -1.495 113.131 114.554 0.120 0.000 3.188 344 T HA 0.275 4.624 4.350 -0.001 0.000 0.250 344 T C 0.141 174.893 174.700 0.086 0.000 1.077 344 T CA 0.159 62.305 62.100 0.076 0.000 0.967 344 T CB -0.409 68.477 68.868 0.030 0.000 1.006 344 T HN 0.525 nan 8.240 nan 0.000 0.552 345 S N -0.814 114.965 115.700 0.131 0.000 2.636 345 S HA 0.566 5.036 4.470 -0.001 0.000 0.268 345 S C -0.773 173.928 174.600 0.169 0.000 1.159 345 S CA -1.023 57.263 58.200 0.143 0.000 0.815 345 S CB 0.988 64.243 63.200 0.092 0.000 1.130 345 S HN 0.045 nan 8.310 nan 0.000 0.471 346 V N 1.600 121.640 119.914 0.211 0.000 2.644 346 V HA 0.116 4.236 4.120 -0.001 0.000 0.305 346 V C 0.045 176.199 176.094 0.100 0.000 1.053 346 V CA -0.034 62.347 62.300 0.135 0.000 1.186 346 V CB 0.701 32.590 31.823 0.110 0.000 0.895 346 V HN 0.668 nan 8.190 nan 0.000 0.490 347 V N 5.757 125.653 119.914 -0.029 0.000 2.353 347 V HA 0.059 4.179 4.120 -0.001 0.000 0.264 347 V C 0.930 177.000 176.094 -0.040 0.000 1.049 347 V CA -0.262 61.965 62.300 -0.122 0.000 0.896 347 V CB 0.510 32.143 31.823 -0.317 0.000 1.025 347 V HN 1.163 nan 8.190 nan 0.000 0.475 348 C N 3.154 122.471 119.300 0.028 0.000 2.468 348 C HA 0.120 4.580 4.460 -0.001 0.000 0.277 348 C C 1.136 176.150 174.990 0.041 0.000 1.400 348 C CA -0.110 58.937 59.018 0.049 0.000 1.770 348 C CB -1.310 26.489 27.740 0.098 0.000 1.905 348 C HN 0.990 nan 8.230 nan 0.000 0.519 349 C N -0.886 118.427 119.300 0.022 0.000 3.241 349 C HA 0.744 5.204 4.460 -0.001 0.000 0.348 349 C C -0.962 174.038 174.990 0.017 0.000 1.180 349 C CA -0.906 58.133 59.018 0.035 0.000 1.273 349 C CB 0.501 28.275 27.740 0.057 0.000 1.620 349 C HN 0.326 nan 8.230 nan 0.000 0.510 350 V N -0.722 119.210 119.914 0.030 0.000 2.841 350 V HA 0.942 5.062 4.120 -0.001 0.000 0.310 350 V C -0.880 175.232 176.094 0.030 0.000 1.090 350 V CA -0.512 61.789 62.300 0.002 0.000 0.930 350 V CB 1.791 33.595 31.823 -0.032 0.000 1.014 350 V HN 1.358 nan 8.190 nan 0.000 0.425 351 K N 3.029 123.437 120.400 0.014 0.000 2.557 351 K HA 0.641 4.960 4.320 -0.001 0.000 0.257 351 K C -1.910 174.787 176.600 0.161 0.000 0.933 351 K CA -0.569 55.797 56.287 0.132 0.000 0.820 351 K CB 2.156 34.795 32.500 0.232 0.000 1.330 351 K HN 0.664 nan 8.250 nan 0.000 0.432 352 F N 1.525 121.646 119.950 0.285 0.000 2.377 352 F HA 0.305 4.832 4.527 -0.001 0.000 0.328 352 F C 1.036 176.857 175.800 0.035 0.000 1.094 352 F CA -0.153 57.951 58.000 0.174 0.000 1.093 352 F CB 1.602 40.660 39.000 0.098 0.000 1.214 352 F HN 0.534 nan 8.300 nan 0.000 0.518 353 S N 0.675 116.236 115.700 -0.232 0.000 2.600 353 S HA 0.074 4.544 4.470 -0.001 0.000 0.265 353 S C 0.820 175.360 174.600 -0.099 0.000 1.325 353 S CA -0.671 57.143 58.200 -0.643 0.000 1.002 353 S CB 0.607 63.249 63.200 -0.929 0.000 0.921 353 S HN 0.683 nan 8.310 nan 0.000 0.554 354 N N 1.700 120.369 118.700 -0.052 0.000 2.104 354 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 354 N C 1.109 176.617 175.510 -0.004 0.000 1.024 354 N CA 1.784 54.843 53.050 0.015 0.000 0.853 354 N CB -0.436 38.064 38.487 0.022 0.000 1.008 354 N HN 0.885 nan 8.380 nan 0.000 0.424 355 D N -1.774 118.610 120.400 -0.027 0.000 2.363 355 D HA 0.104 4.744 4.640 -0.001 0.000 0.220 355 D C 1.260 177.527 176.300 -0.054 0.000 0.994 355 D CA 0.822 54.805 54.000 -0.028 0.000 0.890 355 D CB -0.526 40.264 40.800 -0.015 0.000 0.906 355 D HN 0.226 nan 8.370 nan 0.000 0.530 356 G N 0.209 108.978 108.800 -0.051 0.000 2.184 356 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.264 356 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.264 356 G C 0.877 175.726 174.900 -0.085 0.000 0.975 356 G CA 0.405 45.453 45.100 -0.086 0.000 0.642 356 G HN 0.455 nan 8.290 nan 0.000 0.536 357 E N -1.293 118.825 120.200 -0.136 0.000 2.371 357 E HA 0.176 4.526 4.350 -0.001 0.000 0.194 357 E C 0.094 176.321 176.600 -0.621 0.000 1.012 357 E CA 0.489 56.666 56.400 -0.372 0.000 0.860 357 E CB 0.190 29.606 29.700 -0.473 0.000 0.811 357 E HN 0.669 nan 8.360 nan 0.000 0.502 358 Y N -0.485 119.815 120.300 -0.001 0.000 2.545 358 Y HA 0.445 4.995 4.550 -0.001 0.000 0.348 358 Y C -0.614 175.361 175.900 0.126 0.000 1.002 358 Y CA -1.233 56.891 58.100 0.039 0.000 1.039 358 Y CB 1.576 39.994 38.460 -0.069 0.000 1.271 358 Y HN -0.163 nan 8.280 nan 0.000 0.467 359 L N 2.179 123.629 121.223 0.379 0.000 2.385 359 L HA 0.946 5.286 4.340 -0.001 0.000 0.273 359 L C -1.034 176.083 176.870 0.411 0.000 0.990 359 L CA -0.564 54.388 54.840 0.186 0.000 0.821 359 L CB 1.472 43.474 42.059 -0.095 0.000 1.279 359 L HN 0.711 nan 8.230 nan 0.000 0.412 360 A N 2.623 125.669 122.820 0.377 0.000 2.330 360 A HA 0.853 5.173 4.320 -0.001 0.000 0.327 360 A C -0.347 177.309 177.584 0.121 0.000 1.155 360 A CA 0.034 52.182 52.037 0.185 0.000 0.803 360 A CB 1.099 20.003 19.000 -0.161 0.000 1.208 360 A HN 0.790 nan 8.150 nan 0.000 0.477 361 T N -0.830 113.817 114.554 0.156 0.000 2.916 361 T HA 0.816 5.166 4.350 -0.001 0.000 0.292 361 T C -0.079 174.671 174.700 0.083 0.000 1.055 361 T CA -0.194 61.981 62.100 0.124 0.000 1.009 361 T CB 1.891 70.885 68.868 0.211 0.000 1.118 361 T HN 1.482 nan 8.240 nan 0.000 0.497 362 G N -0.244 108.581 108.800 0.041 0.000 2.617 362 G HA2 0.655 4.615 3.960 -0.001 0.000 0.306 362 G HA3 0.655 4.615 3.960 -0.001 0.000 0.306 362 G C -0.180 174.755 174.900 0.059 0.000 1.360 362 G CA -0.416 44.709 45.100 0.042 0.000 0.983 362 G HN 1.435 nan 8.290 nan 0.000 0.496 363 C N 0.361 119.709 119.300 0.079 0.000 3.276 363 C HA 0.717 5.177 4.460 -0.001 0.000 0.361 363 C C -0.016 174.963 174.990 -0.019 0.000 3.667 363 C CA -1.183 57.898 59.018 0.105 0.000 1.341 363 C CB 0.838 28.656 27.740 0.130 0.000 4.126 363 C HN 0.603 nan 8.230 nan 0.000 0.474 364 N N 1.053 119.595 118.700 -0.262 0.000 2.431 364 N HA 0.434 5.174 4.740 -0.001 0.000 0.265 364 N C 0.788 176.107 175.510 -0.319 0.000 1.184 364 N CA 1.646 54.263 53.050 -0.723 0.000 0.943 364 N CB 0.747 38.643 38.487 -0.985 0.000 1.080 364 N HN 1.456 nan 8.380 nan 0.000 0.477 365 K N 0.261 120.516 120.400 -0.241 0.000 3.870 365 K HA -0.237 4.083 4.320 -0.001 0.000 0.370 365 K C 0.700 177.260 176.600 -0.066 0.000 0.607 365 K CA 2.257 58.475 56.287 -0.115 0.000 1.617 365 K CB -3.008 29.425 32.500 -0.111 0.000 1.221 365 K HN 1.036 nan 8.250 nan 0.000 0.485 366 T N -1.806 112.703 114.554 -0.075 0.000 2.925 366 T HA 0.665 5.014 4.350 -0.001 0.000 0.285 366 T C 0.086 174.740 174.700 -0.077 0.000 1.021 366 T CA 0.215 62.265 62.100 -0.083 0.000 1.042 366 T CB 2.153 70.969 68.868 -0.087 0.000 1.037 366 T HN 0.653 nan 8.240 nan 0.000 0.481 367 T N 3.436 117.894 114.554 -0.160 0.000 2.856 367 T HA 0.609 4.959 4.350 -0.001 0.000 0.283 367 T C -0.846 173.724 174.700 -0.216 0.000 1.008 367 T CA -0.867 61.133 62.100 -0.167 0.000 0.997 367 T CB 1.516 70.222 68.868 -0.270 0.000 0.992 367 T HN 0.796 nan 8.240 nan 0.000 0.454 368 Q N 1.292 121.017 119.800 -0.126 0.000 2.423 368 Q HA 0.717 5.057 4.340 -0.001 0.000 0.278 368 Q C -1.509 174.372 176.000 -0.198 0.000 1.097 368 Q CA -1.043 54.623 55.803 -0.227 0.000 0.809 368 Q CB 1.794 30.357 28.738 -0.292 0.000 1.391 368 Q HN 0.372 nan 8.270 nan 0.000 0.428 369 V N 2.207 121.933 119.914 -0.314 0.000 2.448 369 V HA 0.490 4.609 4.120 -0.001 0.000 0.295 369 V C -1.268 174.698 176.094 -0.213 0.000 1.025 369 V CA -0.597 61.642 62.300 -0.102 0.000 0.859 369 V CB 0.787 32.580 31.823 -0.050 0.000 0.988 369 V HN 0.672 nan 8.190 nan 0.000 0.431 370 Y N 2.470 122.880 120.300 0.184 0.000 2.485 370 Y HA 0.602 5.152 4.550 -0.000 0.000 0.345 370 Y C 0.346 176.385 175.900 0.232 0.000 0.998 370 Y CA -0.946 57.248 58.100 0.156 0.000 1.059 370 Y CB 1.626 40.138 38.460 0.087 0.000 1.234 370 Y HN 0.530 nan 8.280 nan 0.000 0.461 371 R N 1.528 122.213 120.500 0.309 0.000 2.267 371 R HA 0.328 4.667 4.340 -0.001 0.000 0.319 371 R C 0.073 176.427 176.300 0.091 0.000 1.067 371 R CA -0.050 56.118 56.100 0.114 0.000 0.936 371 R CB 0.616 30.966 30.300 0.083 0.000 1.006 371 R HN 0.790 nan 8.270 nan 0.000 0.452 372 V N 3.290 123.219 119.914 0.024 0.000 2.295 372 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 372 V C 2.282 178.451 176.094 0.124 0.000 1.049 372 V CA 2.339 64.703 62.300 0.107 0.000 1.024 372 V CB -0.552 31.334 31.823 0.105 0.000 0.648 372 V HN 1.002 nan 8.190 nan 0.000 0.447 373 S N 1.794 117.507 115.700 0.022 0.000 2.374 373 S HA -0.257 4.213 4.470 -0.001 0.000 0.227 373 S C 1.468 176.169 174.600 0.167 0.000 1.037 373 S CA 1.843 60.068 58.200 0.041 0.000 1.024 373 S CB -0.461 62.722 63.200 -0.028 0.000 0.861 373 S HN 0.837 nan 8.310 nan 0.000 0.456 374 D N -0.767 119.692 120.400 0.098 0.000 2.503 374 D HA 0.251 4.891 4.640 -0.001 0.000 0.218 374 D C 1.212 177.508 176.300 -0.007 0.000 1.183 374 D CA 0.360 54.385 54.000 0.042 0.000 0.827 374 D CB -0.439 40.374 40.800 0.020 0.000 1.034 374 D HN 0.614 nan 8.370 nan 0.000 0.510 375 G N 1.224 110.045 108.800 0.034 0.000 2.187 375 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.261 375 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.261 375 G C 0.400 175.372 174.900 0.119 0.000 1.000 375 G CA 0.740 45.853 45.100 0.022 0.000 0.718 375 G HN 0.801 nan 8.290 nan 0.000 0.519 376 S N -0.859 114.913 115.700 0.119 0.000 2.565 376 S HA 0.587 5.057 4.470 -0.001 0.000 0.276 376 S C 0.289 174.981 174.600 0.154 0.000 1.326 376 S CA -0.685 57.586 58.200 0.118 0.000 1.045 376 S CB 2.255 65.493 63.200 0.064 0.000 0.918 376 S HN 1.172 nan 8.310 nan 0.000 0.505 377 L N 4.344 125.610 121.223 0.072 0.000 2.369 377 L HA 0.275 4.614 4.340 -0.001 0.000 0.279 377 L C 0.669 177.476 176.870 -0.104 0.000 1.108 377 L CA 0.286 55.050 54.840 -0.127 0.000 0.852 377 L CB 0.417 42.379 42.059 -0.162 0.000 1.169 377 L HN 0.715 nan 8.230 nan 0.000 0.452 378 V N 4.670 124.513 119.914 -0.119 0.000 2.599 378 V HA 0.424 4.544 4.120 -0.001 0.000 0.245 378 V C 0.798 176.818 176.094 -0.123 0.000 1.046 378 V CA 0.926 63.191 62.300 -0.059 0.000 1.065 378 V CB -0.484 31.350 31.823 0.018 0.000 0.703 378 V HN 0.916 nan 8.190 nan 0.000 0.464 379 A N -0.081 122.616 122.820 -0.205 0.000 2.582 379 A HA 0.721 5.041 4.320 -0.001 0.000 0.297 379 A C -0.770 176.641 177.584 -0.289 0.000 1.059 379 A CA -0.622 51.286 52.037 -0.215 0.000 0.705 379 A CB 1.311 20.198 19.000 -0.189 0.000 1.279 379 A HN 0.172 nan 8.150 nan 0.000 0.404 380 R N 2.259 122.602 120.500 -0.262 0.000 2.409 380 R HA 0.678 5.018 4.340 -0.001 0.000 0.313 380 R C -1.633 174.477 176.300 -0.315 0.000 0.953 380 R CA -0.512 55.422 56.100 -0.278 0.000 0.849 380 R CB 0.702 30.875 30.300 -0.212 0.000 1.171 380 R HN 0.690 nan 8.270 nan 0.000 0.458 381 L N 2.695 123.637 121.223 -0.468 0.000 2.295 381 L HA 0.518 4.858 4.340 -0.001 0.000 0.285 381 L C -0.133 176.435 176.870 -0.503 0.000 1.035 381 L CA -0.648 53.740 54.840 -0.754 0.000 0.806 381 L CB 1.895 43.002 42.059 -1.588 0.000 1.214 381 L HN 0.564 nan 8.230 nan 0.000 0.426 382 S N 1.291 116.857 115.700 -0.224 0.000 2.575 382 S HA 0.298 4.767 4.470 -0.001 0.000 0.278 382 S C -1.025 173.755 174.600 0.299 0.000 1.139 382 S CA -0.741 57.483 58.200 0.040 0.000 0.954 382 S CB 1.757 64.953 63.200 -0.008 0.000 1.054 382 S HN 0.698 nan 8.310 nan 0.000 0.483 442 S N -0.443 115.268 115.700 0.018 0.000 2.595 442 S HA 1.098 5.568 4.470 -0.001 0.000 0.281 442 S C 0.140 174.753 174.600 0.021 0.000 1.117 442 S CA 1.120 59.327 58.200 0.012 0.000 0.873 442 S CB 0.638 63.844 63.200 0.010 0.000 1.108 442 S HN 2.563 nan 8.310 nan 0.000 0.477 443 D N -2.142 118.255 120.400 -0.005 0.000 4.535 443 D HA 0.516 5.156 4.640 -0.001 0.000 0.236 443 D C -0.313 176.001 176.300 0.023 0.000 1.142 443 D CA 0.558 54.550 54.000 -0.013 0.000 1.102 443 D CB -2.169 38.683 40.800 0.087 0.000 0.703 443 D HN 2.357 nan 8.370 nan 0.000 0.331 444 L N 1.545 122.736 121.223 -0.054 0.000 2.442 444 L HA 0.767 5.107 4.340 -0.001 0.000 0.261 444 L C 0.057 176.910 176.870 -0.028 0.000 1.000 444 L CA -1.313 53.535 54.840 0.013 0.000 0.882 444 L CB 0.450 42.511 42.059 0.002 0.000 1.207 444 L HN 0.792 nan 8.230 nan 0.000 0.443 445 Y N 3.267 123.570 120.300 0.005 0.000 2.411 445 Y HA 0.583 5.133 4.550 -0.000 0.000 0.333 445 Y C 0.924 176.821 175.900 -0.004 0.000 1.186 445 Y CA -0.417 57.687 58.100 0.007 0.000 1.381 445 Y CB 1.231 39.699 38.460 0.013 0.000 1.273 445 Y HN 0.529 nan 8.280 nan 0.000 0.546 446 I N 5.245 125.897 120.570 0.138 0.000 2.287 446 I HA 0.172 4.342 4.170 -0.001 0.000 0.290 446 I C 0.814 176.989 176.117 0.097 0.000 1.069 446 I CA -0.492 60.856 61.300 0.080 0.000 1.237 446 I CB 0.975 39.002 38.000 0.045 0.000 1.418 446 I HN 0.691 nan 8.210 nan 0.000 0.481 447 R N 2.795 123.333 120.500 0.064 0.000 2.119 447 R HA 0.081 4.421 4.340 -0.001 0.000 0.222 447 R C 0.694 177.030 176.300 0.060 0.000 1.088 447 R CA 0.368 56.504 56.100 0.059 0.000 0.984 447 R CB -0.065 30.230 30.300 -0.008 0.000 0.884 447 R HN 0.515 nan 8.270 nan 0.000 0.447 448 S N -0.119 115.605 115.700 0.041 0.000 2.541 448 S HA 0.545 5.015 4.470 -0.001 0.000 0.271 448 S C -1.118 173.507 174.600 0.041 0.000 1.133 448 S CA -0.698 57.532 58.200 0.050 0.000 0.876 448 S CB 1.640 64.873 63.200 0.054 0.000 1.105 448 S HN 0.030 nan 8.310 nan 0.000 0.470 449 V N 0.543 120.486 119.914 0.048 0.000 2.962 449 V HA 0.977 5.096 4.120 -0.001 0.000 0.313 449 V C -0.733 175.403 176.094 0.070 0.000 1.099 449 V CA -0.699 61.616 62.300 0.025 0.000 0.971 449 V CB 1.054 32.855 31.823 -0.036 0.000 1.028 449 V HN 1.097 nan 8.190 nan 0.000 0.430 450 C N 3.512 122.861 119.300 0.081 0.000 3.046 450 C HA 0.707 5.166 4.460 -0.001 0.000 0.388 450 C C -0.857 174.282 174.990 0.248 0.000 1.041 450 C CA -0.537 58.614 59.018 0.222 0.000 1.241 450 C CB 0.644 28.579 27.740 0.325 0.000 1.638 450 C HN 0.886 nan 8.230 nan 0.000 0.539 451 F N 3.656 123.727 119.950 0.201 0.000 2.382 451 F HA 0.460 4.987 4.527 -0.001 0.000 0.331 451 F C 1.352 177.057 175.800 -0.159 0.000 1.121 451 F CA 0.378 58.430 58.000 0.086 0.000 1.183 451 F CB 1.222 40.260 39.000 0.064 0.000 1.207 451 F HN 0.704 nan 8.300 nan 0.000 0.555 452 S N 1.945 117.501 115.700 -0.240 0.000 2.603 452 S HA 0.232 4.701 4.470 -0.001 0.000 0.268 452 S C -2.014 172.430 174.600 -0.260 0.000 1.317 452 S CA -1.088 56.564 58.200 -0.913 0.000 1.012 452 S CB 1.125 64.055 63.200 -0.451 0.000 0.926 452 S HN 0.376 nan 8.310 nan 0.000 0.539 453 P HA -0.162 nan 4.420 nan 0.000 0.217 453 P C 0.718 178.015 177.300 -0.005 0.000 1.151 453 P CA 1.638 64.722 63.100 -0.027 0.000 0.849 453 P CB -0.154 31.558 31.700 0.020 0.000 0.787 454 D N -2.252 118.146 120.400 -0.003 0.000 2.340 454 D HA 0.090 4.729 4.640 -0.001 0.000 0.220 454 D C 1.359 177.647 176.300 -0.020 0.000 1.039 454 D CA 0.521 54.521 54.000 0.001 0.000 0.866 454 D CB -1.148 39.662 40.800 0.017 0.000 0.913 454 D HN 0.195 nan 8.370 nan 0.000 0.523 455 G N -0.271 108.527 108.800 -0.003 0.000 2.166 455 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.260 455 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.260 455 G C 1.220 176.102 174.900 -0.031 0.000 0.986 455 G CA 1.020 46.129 45.100 0.015 0.000 0.683 455 G HN 0.831 nan 8.290 nan 0.000 0.527 456 K N -1.260 119.045 120.400 -0.159 0.000 2.284 456 K HA 0.664 4.983 4.320 -0.001 0.000 0.198 456 K C 0.654 176.900 176.600 -0.589 0.000 1.048 456 K CA 1.211 57.231 56.287 -0.444 0.000 0.987 456 K CB 0.079 32.165 32.500 -0.690 0.000 0.800 456 K HN 0.505 nan 8.250 nan 0.000 0.486 457 F N -1.190 118.802 119.950 0.071 0.000 2.538 457 F HA 0.672 5.198 4.527 -0.001 0.000 0.325 457 F C -0.319 175.535 175.800 0.089 0.000 1.066 457 F CA -2.027 56.030 58.000 0.095 0.000 0.946 457 F CB 1.973 41.044 39.000 0.117 0.000 1.199 457 F HN -0.051 nan 8.300 nan 0.000 0.473 458 L N 2.160 123.565 121.223 0.303 0.000 2.376 458 L HA 0.824 5.164 4.340 -0.001 0.000 0.275 458 L C -0.793 176.224 176.870 0.245 0.000 0.987 458 L CA -0.618 54.280 54.840 0.097 0.000 0.828 458 L CB 1.126 43.085 42.059 -0.166 0.000 1.249 458 L HN 0.695 nan 8.230 nan 0.000 0.409 459 A N 2.884 125.858 122.820 0.256 0.000 2.301 459 A HA 0.810 5.129 4.320 -0.001 0.000 0.312 459 A C -0.158 177.488 177.584 0.104 0.000 1.182 459 A CA 0.069 52.210 52.037 0.173 0.000 0.826 459 A CB 0.556 19.605 19.000 0.081 0.000 1.134 459 A HN 0.768 nan 8.150 nan 0.000 0.501 460 T N -0.574 114.038 114.554 0.098 0.000 2.893 460 T HA 0.736 5.086 4.350 -0.001 0.000 0.291 460 T C -0.137 174.574 174.700 0.019 0.000 1.028 460 T CA -0.130 62.013 62.100 0.072 0.000 0.995 460 T CB 1.833 70.782 68.868 0.135 0.000 1.051 460 T HN 1.286 nan 8.240 nan 0.000 0.470 461 G N 0.453 109.255 108.800 0.002 0.000 2.557 461 G HA2 0.715 4.675 3.960 -0.001 0.000 0.310 461 G HA3 0.715 4.675 3.960 -0.001 0.000 0.310 461 G C -0.528 174.354 174.900 -0.030 0.000 1.328 461 G CA -0.643 44.436 45.100 -0.035 0.000 0.945 461 G HN 1.108 nan 8.290 nan 0.000 0.494 462 A N 1.866 124.665 122.820 -0.036 0.000 2.347 462 A HA 0.743 5.062 4.320 -0.001 0.000 0.301 462 A C 0.728 178.279 177.584 -0.056 0.000 1.163 462 A CA -0.620 51.405 52.037 -0.020 0.000 0.860 462 A CB 1.064 20.072 19.000 0.012 0.000 1.367 462 A HN 0.596 nan 8.150 nan 0.000 0.461 463 E N 0.085 120.269 120.200 -0.026 0.000 2.478 463 E HA -0.109 4.241 4.350 -0.001 0.000 0.198 463 E C -0.074 176.509 176.600 -0.028 0.000 1.046 463 E CA 0.860 57.234 56.400 -0.043 0.000 0.870 463 E CB -0.008 29.701 29.700 0.015 0.000 0.818 463 E HN 0.697 nan 8.360 nan 0.000 0.527 464 D N 0.290 120.681 120.400 -0.016 0.000 2.319 464 D HA -0.041 4.599 4.640 -0.001 0.000 0.230 464 D C 0.221 176.513 176.300 -0.014 0.000 1.094 464 D CA -0.127 53.867 54.000 -0.010 0.000 0.856 464 D CB -0.096 40.700 40.800 -0.006 0.000 0.915 464 D HN -0.019 nan 8.370 nan 0.000 0.517 465 R N -1.718 118.767 120.500 -0.026 0.000 3.963 465 R HA -0.142 4.198 4.340 -0.001 0.000 0.394 465 R C -0.415 175.889 176.300 0.007 0.000 1.131 465 R CA 0.614 56.713 56.100 -0.001 0.000 1.059 465 R CB -2.139 28.180 30.300 0.032 0.000 1.614 465 R HN 0.320 nan 8.270 nan 0.000 0.546 466 L N 0.971 122.175 121.223 -0.032 0.000 2.331 466 L HA 0.584 4.924 4.340 -0.001 0.000 0.275 466 L C 0.382 177.190 176.870 -0.104 0.000 1.022 466 L CA -0.977 53.821 54.840 -0.071 0.000 0.812 466 L CB 1.509 43.523 42.059 -0.074 0.000 1.257 466 L HN -0.016 nan 8.230 nan 0.000 0.435 467 I N 2.462 122.916 120.570 -0.193 0.000 2.362 467 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 467 I C -0.303 175.679 176.117 -0.225 0.000 0.994 467 I CA -0.432 60.732 61.300 -0.227 0.000 1.158 467 I CB 1.374 39.127 38.000 -0.410 0.000 1.315 467 I HN 0.516 nan 8.210 nan 0.000 0.451 468 R N 6.552 126.970 120.500 -0.135 0.000 2.514 468 R HA 0.632 4.972 4.340 -0.001 0.000 0.301 468 R C -0.987 175.254 176.300 -0.098 0.000 0.962 468 R CA -0.883 55.112 56.100 -0.175 0.000 0.882 468 R CB 2.192 32.382 30.300 -0.183 0.000 1.143 468 R HN 0.425 nan 8.270 nan 0.000 0.452 469 I N 2.811 123.279 120.570 -0.169 0.000 2.355 469 I HA 0.232 4.402 4.170 -0.001 0.000 0.288 469 I C -0.637 175.484 176.117 0.006 0.000 0.999 469 I CA -0.763 60.525 61.300 -0.020 0.000 1.163 469 I CB 0.855 38.797 38.000 -0.097 0.000 1.316 469 I HN 0.497 nan 8.210 nan 0.000 0.454 470 W N 4.369 125.721 121.300 0.087 0.000 2.469 470 W HA 0.287 4.947 4.660 -0.001 0.000 0.320 470 W C 0.567 177.229 176.519 0.239 0.000 1.086 470 W CA -0.349 57.058 57.345 0.104 0.000 1.211 470 W CB 0.794 30.268 29.460 0.023 0.000 1.298 470 W HN 0.364 nan 8.180 nan 0.000 0.525 471 D N 3.771 124.450 120.400 0.466 0.000 2.380 471 D HA 0.121 4.761 4.640 -0.001 0.000 0.230 471 D C 0.988 177.392 176.300 0.174 0.000 1.154 471 D CA 0.049 54.239 54.000 0.317 0.000 0.859 471 D CB 0.730 41.690 40.800 0.267 0.000 1.045 471 D HN 0.410 nan 8.370 nan 0.000 0.495 472 I N 2.714 123.306 120.570 0.037 0.000 2.179 472 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 472 I C 2.175 178.265 176.117 -0.045 0.000 1.088 472 I CA 0.731 62.017 61.300 -0.023 0.000 1.357 472 I CB -0.151 37.795 38.000 -0.090 0.000 1.051 472 I HN 0.413 nan 8.210 nan 0.000 0.409 473 E N 1.744 121.897 120.200 -0.079 0.000 2.048 473 E HA -0.239 4.111 4.350 -0.001 0.000 0.202 473 E C 1.616 178.204 176.600 -0.019 0.000 1.021 473 E CA 1.720 58.081 56.400 -0.065 0.000 0.825 473 E CB -0.090 29.561 29.700 -0.082 0.000 0.756 473 E HN 0.350 nan 8.360 nan 0.000 0.454 474 N N 0.486 119.194 118.700 0.013 0.000 2.322 474 N HA 0.031 4.771 4.740 -0.001 0.000 0.194 474 N C -0.587 174.974 175.510 0.084 0.000 1.126 474 N CA 0.236 53.310 53.050 0.042 0.000 0.845 474 N CB 0.170 38.685 38.487 0.047 0.000 0.976 474 N HN 0.165 nan 8.380 nan 0.000 0.475 475 R N -0.466 120.099 120.500 0.109 0.000 3.225 475 R HA -0.211 4.129 4.340 -0.001 0.000 0.245 475 R C 0.010 176.515 176.300 0.341 0.000 0.928 475 R CA 0.950 57.165 56.100 0.192 0.000 0.632 475 R CB -2.557 27.793 30.300 0.083 0.000 1.038 475 R HN 0.311 nan 8.270 nan 0.000 0.461 476 K N 0.785 121.384 120.400 0.332 0.000 2.498 476 K HA 0.595 4.915 4.320 -0.001 0.000 0.254 476 K C -0.177 176.395 176.600 -0.047 0.000 0.933 476 K CA -0.658 55.716 56.287 0.146 0.000 0.806 476 K CB 1.388 33.925 32.500 0.062 0.000 1.301 476 K HN 0.223 nan 8.250 nan 0.000 0.432 477 I N 2.759 123.054 120.570 -0.459 0.000 2.452 477 I HA 0.095 4.265 4.170 -0.001 0.000 0.287 477 I C 1.570 177.516 176.117 -0.285 0.000 1.079 477 I CA -0.259 60.660 61.300 -0.636 0.000 1.387 477 I CB 1.502 38.991 38.000 -0.851 0.000 1.404 477 I HN 0.601 nan 8.210 nan 0.000 0.522 478 V N 3.827 123.629 119.914 -0.187 0.000 3.660 478 V HA 0.381 4.500 4.120 -0.001 0.000 0.276 478 V C 0.350 176.347 176.094 -0.162 0.000 1.317 478 V CA 0.057 62.285 62.300 -0.121 0.000 1.097 478 V CB 0.099 31.897 31.823 -0.042 0.000 0.863 478 V HN 0.795 nan 8.190 nan 0.000 0.438 479 M N 0.589 120.065 119.600 -0.208 0.000 2.449 479 M HA 0.536 5.015 4.480 -0.001 0.000 0.291 479 M C -2.590 173.572 176.300 -0.231 0.000 1.148 479 M CA -0.421 54.760 55.300 -0.199 0.000 0.925 479 M CB 2.630 35.114 32.600 -0.192 0.000 1.767 479 M HN 0.085 nan 8.290 nan 0.000 0.503 480 I N 5.220 125.664 120.570 -0.210 0.000 2.436 480 I HA 0.412 4.581 4.170 -0.001 0.000 0.289 480 I C -1.154 174.818 176.117 -0.243 0.000 1.010 480 I CA -0.752 60.413 61.300 -0.226 0.000 1.098 480 I CB 1.973 39.860 38.000 -0.187 0.000 1.266 480 I HN 0.595 nan 8.210 nan 0.000 0.434 481 L N 6.895 127.901 121.223 -0.362 0.000 2.265 481 L HA 0.464 4.804 4.340 -0.001 0.000 0.289 481 L C -0.345 176.266 176.870 -0.431 0.000 1.033 481 L CA -0.448 54.064 54.840 -0.547 0.000 0.814 481 L CB 0.921 42.283 42.059 -1.161 0.000 1.203 481 L HN 0.539 nan 8.230 nan 0.000 0.423 482 Q N 1.927 121.624 119.800 -0.171 0.000 2.345 482 Q HA 0.672 5.012 4.340 -0.001 0.000 0.268 482 Q C 0.482 176.585 176.000 0.171 0.000 1.054 482 Q CA -0.248 55.545 55.803 -0.016 0.000 0.835 482 Q CB 2.695 31.427 28.738 -0.009 0.000 1.339 482 Q HN 0.872 nan 8.270 nan 0.000 0.447 483 G N 0.418 109.314 108.800 0.160 0.000 3.685 483 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.215 483 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.215 483 G C -0.056 174.890 174.900 0.076 0.000 0.987 483 G CA -0.549 44.633 45.100 0.137 0.000 0.884 483 G HN 0.567 nan 8.290 nan 0.000 0.406 484 H N 1.302 120.486 119.070 0.191 0.000 2.852 484 H HA 0.300 4.856 4.556 -0.001 0.000 0.362 484 H C 0.546 175.907 175.328 0.055 0.000 1.122 484 H CA 0.782 56.900 56.048 0.117 0.000 1.419 484 H CB 1.022 30.851 29.762 0.112 0.000 1.401 484 H HN 0.436 nan 8.280 nan 0.000 0.609 485 E N 1.088 121.407 120.200 0.198 0.000 2.548 485 E HA 0.106 4.456 4.350 -0.001 0.000 0.206 485 E C 0.133 176.776 176.600 0.071 0.000 1.005 485 E CA -0.070 56.391 56.400 0.103 0.000 0.951 485 E CB 0.983 30.728 29.700 0.076 0.000 1.035 485 E HN 0.416 nan 8.360 nan 0.000 0.470 486 Q N 0.336 120.170 119.800 0.057 0.000 2.782 486 Q HA 0.123 4.463 4.340 -0.001 0.000 0.308 486 Q C -1.522 174.417 176.000 -0.102 0.000 0.883 486 Q CA -0.609 55.192 55.803 -0.003 0.000 0.755 486 Q CB 1.449 30.203 28.738 0.026 0.000 1.454 486 Q HN 0.041 nan 8.270 nan 0.000 0.452 487 D N 1.319 121.601 120.400 -0.197 0.000 2.506 487 D HA 0.077 4.717 4.640 -0.001 0.000 0.234 487 D C -0.001 175.947 176.300 -0.587 0.000 1.143 487 D CA 0.798 54.546 54.000 -0.419 0.000 0.871 487 D CB 0.348 40.757 40.800 -0.652 0.000 1.190 487 D HN 0.274 nan 8.370 nan 0.000 0.459 488 I N 2.651 122.939 120.570 -0.470 0.000 2.301 488 I HA 0.017 4.187 4.170 -0.001 0.000 0.292 488 I C 0.582 176.470 176.117 -0.382 0.000 1.046 488 I CA -0.366 60.699 61.300 -0.393 0.000 1.282 488 I CB 0.430 38.293 38.000 -0.228 0.000 1.409 488 I HN 0.389 nan 8.210 nan 0.000 0.484 489 Y N 3.153 123.390 120.300 -0.105 0.000 2.510 489 Y HA 0.164 4.714 4.550 -0.000 0.000 0.273 489 Y C 1.295 177.167 175.900 -0.048 0.000 1.119 489 Y CA 0.025 58.078 58.100 -0.078 0.000 1.286 489 Y CB 0.564 38.952 38.460 -0.120 0.000 1.061 489 Y HN 0.545 nan 8.280 nan 0.000 0.542 490 S N -0.151 115.601 115.700 0.086 0.000 2.537 490 S HA 0.677 5.147 4.470 -0.001 0.000 0.271 490 S C -1.674 172.970 174.600 0.074 0.000 1.148 490 S CA -0.670 57.579 58.200 0.082 0.000 0.868 490 S CB 0.623 63.875 63.200 0.087 0.000 1.115 490 S HN 0.076 nan 8.310 nan 0.000 0.461 491 L N 2.545 123.817 121.223 0.082 0.000 2.424 491 L HA 0.739 5.079 4.340 -0.001 0.000 0.258 491 L C -1.619 175.315 176.870 0.107 0.000 0.995 491 L CA -0.823 54.066 54.840 0.080 0.000 0.821 491 L CB 2.411 44.493 42.059 0.038 0.000 1.383 491 L HN 0.640 nan 8.230 nan 0.000 0.410 492 D N -0.038 120.424 120.400 0.103 0.000 2.836 492 D HA 0.304 4.944 4.640 -0.001 0.000 0.215 492 D C -1.580 174.806 176.300 0.144 0.000 1.255 492 D CA -0.289 53.799 54.000 0.146 0.000 0.822 492 D CB 1.540 42.412 40.800 0.120 0.000 1.656 492 D HN 0.167 nan 8.370 nan 0.000 0.511 493 Y N 1.450 121.839 120.300 0.148 0.000 2.301 493 Y HA 0.412 4.962 4.550 -0.001 0.000 0.328 493 Y C 0.540 176.534 175.900 0.157 0.000 1.242 493 Y CA -0.128 58.093 58.100 0.202 0.000 1.323 493 Y CB 0.678 39.258 38.460 0.200 0.000 1.266 493 Y HN 0.241 nan 8.280 nan 0.000 0.527 494 F N 3.500 123.613 119.950 0.272 0.000 2.389 494 F HA 0.221 4.747 4.527 -0.001 0.000 0.337 494 F C -1.208 174.695 175.800 0.173 0.000 1.112 494 F CA -2.037 56.064 58.000 0.168 0.000 1.192 494 F CB 0.610 39.678 39.000 0.114 0.000 1.185 494 F HN 0.420 nan 8.300 nan 0.000 0.552 495 P HA -0.206 nan 4.420 nan 0.000 0.217 495 P C 1.422 178.821 177.300 0.165 0.000 1.148 495 P CA 1.964 65.160 63.100 0.160 0.000 0.828 495 P CB -0.009 31.748 31.700 0.095 0.000 0.783 496 S N -1.891 113.928 115.700 0.199 0.000 2.515 496 S HA 0.087 4.556 4.470 -0.001 0.000 0.231 496 S C 1.857 176.549 174.600 0.154 0.000 0.987 496 S CA 0.850 59.137 58.200 0.145 0.000 0.936 496 S CB -1.451 61.817 63.200 0.115 0.000 0.766 496 S HN 0.309 nan 8.310 nan 0.000 0.528 497 G N 2.039 110.978 108.800 0.231 0.000 2.184 497 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.264 497 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.264 497 G C 0.256 175.308 174.900 0.254 0.000 0.975 497 G CA 0.611 45.862 45.100 0.252 0.000 0.642 497 G HN 0.816 nan 8.290 nan 0.000 0.536 498 D N -0.609 119.893 120.400 0.169 0.000 2.395 498 D HA 0.361 5.001 4.640 -0.001 0.000 0.213 498 D C 0.775 177.096 176.300 0.034 0.000 1.110 498 D CA 0.178 54.230 54.000 0.087 0.000 0.835 498 D CB 0.435 41.252 40.800 0.028 0.000 0.965 498 D HN 0.428 nan 8.370 nan 0.000 0.505 499 K N -0.216 120.223 120.400 0.063 0.000 2.477 499 K HA 0.633 4.952 4.320 -0.001 0.000 0.255 499 K C -1.856 174.853 176.600 0.181 0.000 0.952 499 K CA -1.111 55.146 56.287 -0.051 0.000 0.826 499 K CB 2.753 34.908 32.500 -0.574 0.000 1.331 499 K HN -0.032 nan 8.250 nan 0.000 0.437 500 L N 1.379 122.709 121.223 0.178 0.000 2.422 500 L HA 0.585 4.924 4.340 -0.001 0.000 0.264 500 L C -1.667 175.442 176.870 0.399 0.000 0.984 500 L CA -0.783 54.162 54.840 0.175 0.000 0.819 500 L CB 2.105 44.073 42.059 -0.152 0.000 1.330 500 L HN 0.432 nan 8.230 nan 0.000 0.410 501 V N 3.872 123.999 119.914 0.354 0.000 2.628 501 V HA 0.918 5.037 4.120 -0.001 0.000 0.306 501 V C -0.606 175.654 176.094 0.278 0.000 1.045 501 V CA 0.355 62.859 62.300 0.340 0.000 0.905 501 V CB 2.127 34.110 31.823 0.266 0.000 0.997 501 V HN 1.029 nan 8.190 nan 0.000 0.436 502 S N 4.142 120.051 115.700 0.348 0.000 2.570 502 S HA 0.919 5.388 4.470 -0.001 0.000 0.286 502 S C -0.330 174.409 174.600 0.232 0.000 1.099 502 S CA -0.255 58.134 58.200 0.315 0.000 0.913 502 S CB 1.832 65.346 63.200 0.524 0.000 1.085 502 S HN 1.439 nan 8.310 nan 0.000 0.480 503 G N -0.001 108.858 108.800 0.099 0.000 2.513 503 G HA2 0.640 4.600 3.960 -0.001 0.000 0.317 503 G HA3 0.640 4.600 3.960 -0.001 0.000 0.317 503 G C -0.973 173.892 174.900 -0.058 0.000 1.277 503 G CA -0.637 44.495 45.100 0.054 0.000 0.955 503 G HN 0.950 nan 8.290 nan 0.000 0.484 504 S N 0.122 115.781 115.700 -0.068 0.000 2.627 504 S HA 0.641 5.111 4.470 -0.001 0.000 0.283 504 S C 1.323 175.990 174.600 0.112 0.000 1.127 504 S CA 0.244 58.384 58.200 -0.100 0.000 0.863 504 S CB 1.521 64.435 63.200 -0.476 0.000 1.121 504 S HN 1.102 nan 8.310 nan 0.000 0.479 505 G N 0.971 109.896 108.800 0.208 0.000 2.625 505 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.214 505 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.214 505 G C 0.609 175.578 174.900 0.115 0.000 1.132 505 G CA 0.875 46.128 45.100 0.254 0.000 0.782 505 G HN 0.870 nan 8.290 nan 0.000 0.538 506 D N -0.577 119.876 120.400 0.088 0.000 2.324 506 D HA 0.017 4.657 4.640 -0.001 0.000 0.235 506 D C 1.184 177.535 176.300 0.084 0.000 1.095 506 D CA -0.539 53.515 54.000 0.090 0.000 0.871 506 D CB -0.321 40.553 40.800 0.123 0.000 0.906 506 D HN 0.296 nan 8.370 nan 0.000 0.522 507 R N -1.522 119.024 120.500 0.077 0.000 3.878 507 R HA -0.142 4.198 4.340 -0.001 0.000 0.330 507 R C -0.256 176.085 176.300 0.068 0.000 1.186 507 R CA 1.258 57.397 56.100 0.065 0.000 0.885 507 R CB -2.984 27.348 30.300 0.052 0.000 1.377 507 R HN 0.578 nan 8.270 nan 0.000 0.523 508 T N -3.766 110.842 114.554 0.091 0.000 2.916 508 T HA 0.736 5.086 4.350 -0.001 0.000 0.292 508 T C -0.162 174.591 174.700 0.088 0.000 1.055 508 T CA -0.851 61.290 62.100 0.068 0.000 1.009 508 T CB 2.749 71.657 68.868 0.066 0.000 1.118 508 T HN -0.055 nan 8.240 nan 0.000 0.497 509 V N 2.055 121.949 119.914 -0.035 0.000 2.487 509 V HA 0.617 4.737 4.120 -0.001 0.000 0.298 509 V C -0.176 175.844 176.094 -0.124 0.000 1.028 509 V CA -0.856 61.409 62.300 -0.057 0.000 0.860 509 V CB 1.562 33.229 31.823 -0.259 0.000 0.991 509 V HN 0.867 nan 8.190 nan 0.000 0.427 510 R N 4.625 125.102 120.500 -0.038 0.000 2.670 510 R HA 0.709 5.048 4.340 -0.001 0.000 0.289 510 R C -1.305 174.818 176.300 -0.296 0.000 0.965 510 R CA -0.783 55.129 56.100 -0.314 0.000 0.899 510 R CB 2.705 32.626 30.300 -0.632 0.000 1.173 510 R HN 0.559 nan 8.270 nan 0.000 0.456 511 I N 2.004 122.320 120.570 -0.423 0.000 2.339 511 I HA 0.319 4.488 4.170 -0.001 0.000 0.290 511 I C -0.908 174.965 176.117 -0.407 0.000 0.994 511 I CA -0.572 60.593 61.300 -0.224 0.000 1.191 511 I CB 1.011 38.921 38.000 -0.150 0.000 1.343 511 I HN 0.365 nan 8.210 nan 0.000 0.458 512 W N 4.751 125.998 121.300 -0.088 0.000 2.520 512 W HA 0.323 4.982 4.660 -0.001 0.000 0.323 512 W C 0.053 176.490 176.519 -0.137 0.000 1.062 512 W CA -0.599 56.678 57.345 -0.113 0.000 1.215 512 W CB 0.757 30.155 29.460 -0.102 0.000 1.340 512 W HN 0.324 nan 8.180 nan 0.000 0.516 513 D N 3.447 123.893 120.400 0.077 0.000 2.365 513 D HA 0.120 4.760 4.640 -0.001 0.000 0.237 513 D C 0.755 177.070 176.300 0.024 0.000 1.190 513 D CA 0.029 54.026 54.000 -0.005 0.000 0.867 513 D CB 1.025 41.799 40.800 -0.043 0.000 1.050 513 D HN 0.481 nan 8.370 nan 0.000 0.491 514 L N 3.262 124.489 121.223 0.007 0.000 2.465 514 L HA -0.096 4.244 4.340 -0.001 0.000 0.224 514 L C 2.839 179.688 176.870 -0.036 0.000 1.145 514 L CA 0.503 55.333 54.840 -0.018 0.000 0.834 514 L CB -0.360 41.692 42.059 -0.011 0.000 0.944 514 L HN 0.332 nan 8.230 nan 0.000 0.451 515 R N 0.176 120.660 120.500 -0.027 0.000 2.075 515 R HA 0.059 4.399 4.340 -0.001 0.000 0.226 515 R C 1.995 178.277 176.300 -0.030 0.000 1.114 515 R CA 1.655 57.738 56.100 -0.030 0.000 0.972 515 R CB -1.690 28.595 30.300 -0.026 0.000 0.869 515 R HN 0.429 nan 8.270 nan 0.000 0.437 516 T N -1.677 112.862 114.554 -0.025 0.000 3.054 516 T HA 0.444 4.794 4.350 -0.001 0.000 0.255 516 T C 1.818 176.512 174.700 -0.010 0.000 1.035 516 T CA 0.960 63.047 62.100 -0.021 0.000 0.941 516 T CB -0.052 68.801 68.868 -0.025 0.000 1.026 516 T HN 1.376 nan 8.240 nan 0.000 0.533 517 G N -0.292 108.505 108.800 -0.004 0.000 2.244 517 G HA2 0.141 4.100 3.960 -0.001 0.000 0.274 517 G HA3 0.141 4.100 3.960 -0.001 0.000 0.274 517 G C 0.212 175.160 174.900 0.080 0.000 1.002 517 G CA 1.321 46.426 45.100 0.009 0.000 0.740 517 G HN 1.392 nan 8.290 nan 0.000 0.516 518 Q N -1.492 118.363 119.800 0.092 0.000 2.297 518 Q HA 0.685 5.025 4.340 -0.001 0.000 0.268 518 Q C 0.588 176.649 176.000 0.101 0.000 1.045 518 Q CA -0.204 55.662 55.803 0.105 0.000 0.861 518 Q CB 1.340 30.084 28.738 0.009 0.000 1.344 518 Q HN 1.512 nan 8.270 nan 0.000 0.452 519 C N 1.170 120.434 119.300 -0.060 0.000 2.540 519 C HA 0.631 5.091 4.460 -0.001 0.000 0.377 519 C C 1.825 176.602 174.990 -0.355 0.000 1.274 519 C CA 0.494 59.201 59.018 -0.519 0.000 1.718 519 C CB -1.164 26.053 27.740 -0.872 0.000 2.391 519 C HN 1.085 nan 8.230 nan 0.000 0.565 520 S N 4.135 119.640 115.700 -0.325 0.000 2.425 520 S HA 0.307 4.777 4.470 -0.001 0.000 0.225 520 S C 0.257 174.702 174.600 -0.259 0.000 1.024 520 S CA 0.877 58.934 58.200 -0.240 0.000 0.951 520 S CB 0.017 63.096 63.200 -0.201 0.000 0.796 520 S HN 0.841 nan 8.310 nan 0.000 0.498 521 L N 0.503 121.526 121.223 -0.333 0.000 2.505 521 L HA 0.579 4.919 4.340 -0.001 0.000 0.259 521 L C -1.690 174.969 176.870 -0.352 0.000 0.952 521 L CA 0.007 54.671 54.840 -0.292 0.000 0.840 521 L CB 2.246 44.160 42.059 -0.241 0.000 1.358 521 L HN -0.115 nan 8.230 nan 0.000 0.409 522 T N 5.284 119.664 114.554 -0.290 0.000 2.847 522 T HA 0.626 4.976 4.350 -0.001 0.000 0.291 522 T C -0.710 173.849 174.700 -0.236 0.000 0.998 522 T CA -0.277 61.655 62.100 -0.280 0.000 0.967 522 T CB 0.797 69.519 68.868 -0.243 0.000 0.954 522 T HN 0.428 nan 8.240 nan 0.000 0.441 523 L N 2.678 123.727 121.223 -0.289 0.000 2.296 523 L HA 0.587 4.927 4.340 -0.001 0.000 0.286 523 L C 0.231 177.001 176.870 -0.168 0.000 1.023 523 L CA -0.678 53.971 54.840 -0.317 0.000 0.812 523 L CB 1.529 43.134 42.059 -0.756 0.000 1.223 523 L HN 0.537 nan 8.230 nan 0.000 0.421 524 S N 4.165 119.833 115.700 -0.053 0.000 2.454 524 S HA 0.734 5.203 4.470 -0.001 0.000 0.306 524 S C -0.202 174.448 174.600 0.083 0.000 1.100 524 S CA -0.593 57.614 58.200 0.012 0.000 1.087 524 S CB 1.663 64.869 63.200 0.009 0.000 1.019 524 S HN 0.543 nan 8.310 nan 0.000 0.480 525 I N -0.806 119.822 120.570 0.097 0.000 3.516 525 I HA 0.831 5.001 4.170 -0.001 0.000 0.297 525 I C 1.068 177.228 176.117 0.071 0.000 1.139 525 I CA -1.112 60.260 61.300 0.120 0.000 1.020 525 I CB 0.559 38.663 38.000 0.174 0.000 1.341 525 I HN 0.538 nan 8.210 nan 0.000 0.490 526 E N 0.255 120.489 120.200 0.056 0.000 2.230 526 E HA 0.028 4.377 4.350 -0.001 0.000 0.192 526 E C 0.319 176.935 176.600 0.027 0.000 0.987 526 E CA 1.177 57.598 56.400 0.035 0.000 0.841 526 E CB -0.188 29.526 29.700 0.024 0.000 0.783 526 E HN 0.768 nan 8.360 nan 0.000 0.481 527 D N -2.565 117.851 120.400 0.026 0.000 2.614 527 D HA 0.501 5.141 4.640 -0.001 0.000 0.264 527 D C 0.107 176.414 176.300 0.012 0.000 1.092 527 D CA 0.030 54.037 54.000 0.012 0.000 1.071 527 D CB 1.669 42.467 40.800 -0.004 0.000 1.443 527 D HN 0.219 nan 8.370 nan 0.000 0.528 528 G N -0.218 108.576 108.800 -0.009 0.000 2.491 528 G HA2 0.378 4.337 3.960 -0.001 0.000 0.238 528 G HA3 0.378 4.337 3.960 -0.001 0.000 0.238 528 G C -0.225 174.644 174.900 -0.053 0.000 1.277 528 G CA -0.141 44.947 45.100 -0.019 0.000 0.851 528 G HN 0.237 nan 8.290 nan 0.000 0.573 529 V N 1.983 121.887 119.914 -0.016 0.000 2.370 529 V HA 0.314 4.433 4.120 -0.001 0.000 0.279 529 V C 1.312 177.350 176.094 -0.094 0.000 1.029 529 V CA 0.275 62.563 62.300 -0.021 0.000 0.870 529 V CB 1.279 33.134 31.823 0.052 0.000 0.984 529 V HN 1.042 nan 8.190 nan 0.000 0.451 530 T N -0.326 114.098 114.554 -0.216 0.000 2.990 530 T HA 0.182 4.531 4.350 -0.001 0.000 0.250 530 T C 0.630 175.223 174.700 -0.178 0.000 1.041 530 T CA 0.465 62.335 62.100 -0.383 0.000 1.010 530 T CB 0.539 68.969 68.868 -0.730 0.000 1.003 530 T HN 0.654 nan 8.240 nan 0.000 0.499 531 T N 1.020 115.530 114.554 -0.073 0.000 2.957 531 T HA 0.567 4.916 4.350 -0.001 0.000 0.336 531 T C -1.901 172.829 174.700 0.050 0.000 1.462 531 T CA -0.254 61.845 62.100 -0.001 0.000 1.073 531 T CB 1.688 70.545 68.868 -0.019 0.000 1.319 531 T HN 0.683 nan 8.240 nan 0.000 0.485 532 V N 0.730 120.696 119.914 0.086 0.000 3.007 532 V HA 1.095 5.214 4.120 -0.001 0.000 0.311 532 V C -0.618 175.560 176.094 0.139 0.000 1.120 532 V CA -0.730 61.645 62.300 0.125 0.000 0.980 532 V CB 1.304 33.208 31.823 0.134 0.000 1.033 532 V HN 1.523 nan 8.190 nan 0.000 0.429 533 A N 2.140 125.073 122.820 0.187 0.000 2.549 533 A HA 0.874 5.194 4.320 -0.001 0.000 0.297 533 A C -1.195 176.562 177.584 0.287 0.000 1.061 533 A CA -0.622 51.562 52.037 0.244 0.000 0.690 533 A CB 2.044 21.222 19.000 0.297 0.000 1.287 533 A HN 1.479 nan 8.150 nan 0.000 0.402 534 V N 2.142 122.122 119.914 0.110 0.000 2.483 534 V HA 0.524 4.643 4.120 -0.001 0.000 0.295 534 V C 0.818 176.724 176.094 -0.314 0.000 1.035 534 V CA -0.175 62.024 62.300 -0.169 0.000 0.896 534 V CB 1.758 33.320 31.823 -0.436 0.000 0.986 534 V HN 1.150 nan 8.190 nan 0.000 0.447 535 S N 6.449 121.687 115.700 -0.770 0.000 2.562 535 S HA 0.324 4.793 4.470 -0.001 0.000 0.281 535 S C -2.057 172.275 174.600 -0.448 0.000 1.333 535 S CA -0.813 56.684 58.200 -1.172 0.000 1.052 535 S CB 0.618 63.155 63.200 -1.105 0.000 0.884 535 S HN 0.671 nan 8.310 nan 0.000 0.506 536 P HA 0.368 nan 4.420 nan 0.000 0.272 536 P C 1.201 178.452 177.300 -0.082 0.000 1.240 536 P CA 0.712 63.752 63.100 -0.101 0.000 0.791 536 P CB 0.334 32.020 31.700 -0.023 0.000 0.978 537 G N 2.952 111.733 108.800 -0.031 0.000 4.886 537 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.305 537 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.305 537 G C 0.594 175.487 174.900 -0.012 0.000 1.483 537 G CA 0.788 45.878 45.100 -0.017 0.000 1.029 537 G HN 0.610 nan 8.290 nan 0.000 0.746 538 D N 0.942 121.320 120.400 -0.038 0.000 2.366 538 D HA 0.413 5.053 4.640 -0.001 0.000 0.205 538 D C 1.831 178.128 176.300 -0.005 0.000 1.022 538 D CA 1.275 55.262 54.000 -0.022 0.000 0.868 538 D CB -0.394 40.377 40.800 -0.048 0.000 0.953 538 D HN 2.018 nan 8.370 nan 0.000 0.514 539 G N 0.004 108.761 108.800 -0.072 0.000 2.246 539 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.273 539 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.273 539 G C 1.127 175.993 174.900 -0.057 0.000 1.055 539 G CA 0.787 45.832 45.100 -0.091 0.000 0.851 539 G HN 0.752 nan 8.290 nan 0.000 0.500 540 K N -1.413 118.857 120.400 -0.216 0.000 2.217 540 K HA 0.318 4.637 4.320 -0.001 0.000 0.202 540 K C 0.861 177.221 176.600 -0.400 0.000 1.051 540 K CA 1.425 57.489 56.287 -0.372 0.000 0.952 540 K CB -0.102 32.003 32.500 -0.659 0.000 0.736 540 K HN 0.781 nan 8.250 nan 0.000 0.453 541 Y N -1.563 118.724 120.300 -0.023 0.000 2.524 541 Y HA 0.634 5.184 4.550 -0.001 0.000 0.344 541 Y C -0.146 175.817 175.900 0.105 0.000 1.012 541 Y CA -1.397 56.754 58.100 0.084 0.000 1.068 541 Y CB 2.107 40.662 38.460 0.158 0.000 1.249 541 Y HN -0.060 nan 8.280 nan 0.000 0.468 542 I N 2.068 122.934 120.570 0.493 0.000 2.509 542 I HA 0.691 4.861 4.170 -0.001 0.000 0.293 542 I C -0.705 175.748 176.117 0.559 0.000 1.020 542 I CA -0.729 60.840 61.300 0.448 0.000 1.088 542 I CB 1.842 40.051 38.000 0.348 0.000 1.267 542 I HN 0.716 nan 8.210 nan 0.000 0.430 543 A N 4.802 127.906 122.820 0.472 0.000 2.356 543 A HA 0.979 5.299 4.320 -0.001 0.000 0.323 543 A C -1.000 176.718 177.584 0.223 0.000 1.119 543 A CA -0.532 51.627 52.037 0.204 0.000 0.790 543 A CB 1.710 20.605 19.000 -0.176 0.000 1.273 543 A HN 0.795 nan 8.150 nan 0.000 0.452 544 A N 0.532 123.453 122.820 0.169 0.000 2.455 544 A HA 0.781 5.101 4.320 -0.001 0.000 0.300 544 A C 0.009 177.612 177.584 0.032 0.000 1.040 544 A CA 0.029 52.173 52.037 0.179 0.000 0.697 544 A CB 1.354 20.597 19.000 0.404 0.000 1.265 544 A HN 1.903 nan 8.150 nan 0.000 0.407 545 G N 0.106 108.905 108.800 -0.002 0.000 2.389 545 G HA2 0.572 4.532 3.960 -0.001 0.000 0.317 545 G HA3 0.572 4.532 3.960 -0.001 0.000 0.317 545 G C -0.257 174.607 174.900 -0.060 0.000 1.137 545 G CA 0.127 45.194 45.100 -0.055 0.000 0.870 545 G HN 1.191 nan 8.290 nan 0.000 0.496 546 S N 0.524 116.181 115.700 -0.072 0.000 2.595 546 S HA 0.362 4.832 4.470 -0.001 0.000 0.281 546 S C 1.236 175.784 174.600 -0.087 0.000 1.117 546 S CA -0.818 57.340 58.200 -0.071 0.000 0.873 546 S CB 1.414 64.599 63.200 -0.024 0.000 1.108 546 S HN 0.425 nan 8.310 nan 0.000 0.477 547 L N 1.621 122.785 121.223 -0.100 0.000 2.265 547 L HA -0.044 4.296 4.340 -0.001 0.000 0.215 547 L C 1.348 178.193 176.870 -0.041 0.000 1.117 547 L CA 1.291 56.084 54.840 -0.079 0.000 0.782 547 L CB -0.496 41.512 42.059 -0.085 0.000 0.914 547 L HN 0.759 nan 8.230 nan 0.000 0.441 548 D N -0.211 120.169 120.400 -0.033 0.000 2.344 548 D HA -0.076 4.563 4.640 -0.001 0.000 0.242 548 D C 0.810 177.101 176.300 -0.016 0.000 1.159 548 D CA -0.146 53.842 54.000 -0.020 0.000 0.859 548 D CB -0.074 40.717 40.800 -0.016 0.000 0.925 548 D HN 0.234 nan 8.370 nan 0.000 0.510 549 R N -2.352 118.141 120.500 -0.012 0.000 3.922 549 R HA -0.159 4.181 4.340 -0.001 0.000 0.447 549 R C 0.222 176.542 176.300 0.033 0.000 1.035 549 R CA 1.073 57.188 56.100 0.024 0.000 1.289 549 R CB -2.241 28.082 30.300 0.038 0.000 1.906 549 R HN 0.383 nan 8.270 nan 0.000 0.540 550 A N 0.650 123.452 122.820 -0.030 0.000 2.299 550 A HA 0.760 5.079 4.320 -0.001 0.000 0.332 550 A C -0.127 177.369 177.584 -0.146 0.000 1.131 550 A CA -0.428 51.551 52.037 -0.096 0.000 0.844 550 A CB 1.675 20.600 19.000 -0.125 0.000 1.251 550 A HN -0.005 nan 8.150 nan 0.000 0.486 551 V N 1.361 121.105 119.914 -0.283 0.000 2.487 551 V HA 0.490 4.609 4.120 -0.001 0.000 0.298 551 V C -0.095 175.751 176.094 -0.414 0.000 1.028 551 V CA -0.486 61.614 62.300 -0.333 0.000 0.860 551 V CB 1.419 32.953 31.823 -0.481 0.000 0.991 551 V HN 0.932 nan 8.190 nan 0.000 0.427 552 R N 2.891 123.148 120.500 -0.405 0.000 2.711 552 R HA 0.854 5.193 4.340 -0.001 0.000 0.284 552 R C -1.499 174.412 176.300 -0.648 0.000 0.968 552 R CA -0.749 54.959 56.100 -0.652 0.000 0.924 552 R CB 2.508 32.218 30.300 -0.983 0.000 1.162 552 R HN 0.498 nan 8.270 nan 0.000 0.465 553 V N 2.360 121.883 119.914 -0.652 0.000 2.531 553 V HA 0.450 4.570 4.120 -0.001 0.000 0.301 553 V C -0.663 175.256 176.094 -0.291 0.000 1.034 553 V CA -0.894 61.218 62.300 -0.312 0.000 0.865 553 V CB 1.641 33.323 31.823 -0.234 0.000 0.995 553 V HN 0.623 nan 8.190 nan 0.000 0.424 554 W N 1.582 122.957 121.300 0.125 0.000 2.706 554 W HA 0.387 5.046 4.660 -0.000 0.000 0.346 554 W C -0.124 176.572 176.519 0.294 0.000 1.071 554 W CA -0.624 56.822 57.345 0.168 0.000 1.206 554 W CB 1.764 31.310 29.460 0.143 0.000 1.413 554 W HN 0.567 nan 8.180 nan 0.000 0.542 555 D N 1.100 121.821 120.400 0.535 0.000 2.339 555 D HA -0.011 4.629 4.640 -0.001 0.000 0.256 555 D C 1.345 177.824 176.300 0.298 0.000 1.214 555 D CA 0.320 54.596 54.000 0.461 0.000 0.877 555 D CB 1.322 42.327 40.800 0.341 0.000 1.111 555 D HN 0.358 nan 8.370 nan 0.000 0.478 556 S N 2.576 118.429 115.700 0.255 0.000 2.419 556 S HA -0.234 4.236 4.470 -0.001 0.000 0.235 556 S C 1.802 176.449 174.600 0.078 0.000 1.019 556 S CA 1.525 59.857 58.200 0.220 0.000 0.982 556 S CB -0.271 63.150 63.200 0.368 0.000 0.789 556 S HN 0.615 nan 8.310 nan 0.000 0.490 557 E N 1.497 121.707 120.200 0.016 0.000 2.122 557 E HA -0.023 4.326 4.350 -0.001 0.000 0.190 557 E C 2.148 178.665 176.600 -0.139 0.000 0.977 557 E CA 1.473 57.834 56.400 -0.065 0.000 0.820 557 E CB -1.459 28.203 29.700 -0.063 0.000 0.770 557 E HN 0.944 nan 8.360 nan 0.000 0.462 558 T N -4.917 109.527 114.554 -0.183 0.000 3.040 558 T HA 0.394 4.744 4.350 -0.001 0.000 0.252 558 T C 2.030 176.451 174.700 -0.465 0.000 1.064 558 T CA 1.282 63.109 62.100 -0.455 0.000 1.110 558 T CB 0.456 68.877 68.868 -0.745 0.000 0.921 558 T HN 1.446 nan 8.240 nan 0.000 0.480 559 G N 1.066 109.777 108.800 -0.149 0.000 2.159 559 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.256 559 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.256 559 G C 0.030 175.117 174.900 0.312 0.000 0.977 559 G CA -0.134 44.957 45.100 -0.014 0.000 0.652 559 G HN 0.627 nan 8.290 nan 0.000 0.531 560 F N -0.135 119.962 119.950 0.244 0.000 2.443 560 F HA 0.471 4.998 4.527 -0.001 0.000 0.353 560 F C 0.958 176.956 175.800 0.331 0.000 1.101 560 F CA -1.220 56.928 58.000 0.248 0.000 1.226 560 F CB 0.897 39.985 39.000 0.146 0.000 1.140 560 F HN 0.074 nan 8.300 nan 0.000 0.557 561 L N 4.860 126.336 121.223 0.422 0.000 2.418 561 L HA 0.112 4.452 4.340 -0.001 0.000 0.274 561 L C 0.208 177.061 176.870 -0.029 0.000 1.135 561 L CA 0.296 55.124 54.840 -0.021 0.000 0.870 561 L CB 0.992 42.969 42.059 -0.137 0.000 1.154 561 L HN 0.570 nan 8.230 nan 0.000 0.462 562 V N 3.364 123.223 119.914 -0.092 0.000 3.125 562 V HA 0.253 4.373 4.120 -0.001 0.000 0.249 562 V C 0.464 176.459 176.094 -0.165 0.000 1.113 562 V CA 0.483 62.737 62.300 -0.076 0.000 1.106 562 V CB -0.156 31.624 31.823 -0.072 0.000 0.768 562 V HN 0.857 nan 8.190 nan 0.000 0.468 563 E N -0.297 119.746 120.200 -0.261 0.000 2.352 563 E HA 0.522 4.871 4.350 -0.001 0.000 0.280 563 E C -0.716 175.672 176.600 -0.353 0.000 0.930 563 E CA -0.603 55.635 56.400 -0.270 0.000 0.765 563 E CB 1.907 31.448 29.700 -0.264 0.000 1.219 563 E HN 0.140 nan 8.360 nan 0.000 0.434 564 R N 5.043 125.360 120.500 -0.306 0.000 2.468 564 R HA 0.371 4.711 4.340 -0.001 0.000 0.302 564 R C -1.284 174.817 176.300 -0.332 0.000 1.041 564 R CA -0.510 55.392 56.100 -0.330 0.000 0.899 564 R CB 0.495 30.644 30.300 -0.252 0.000 1.167 564 R HN 0.491 nan 8.270 nan 0.000 0.483 565 L N 6.118 127.048 121.223 -0.488 0.000 2.282 565 L HA 0.450 4.789 4.340 -0.001 0.000 0.287 565 L C -0.370 176.223 176.870 -0.461 0.000 1.075 565 L CA -0.421 54.017 54.840 -0.671 0.000 0.839 565 L CB 0.378 41.524 42.059 -1.521 0.000 1.219 565 L HN 0.715 nan 8.230 nan 0.000 0.434 574 G N 0.742 109.539 108.800 -0.005 0.000 2.572 574 G HA2 0.510 4.470 3.960 -0.001 0.000 0.261 574 G HA3 0.510 4.470 3.960 -0.001 0.000 0.261 574 G C -0.340 174.530 174.900 -0.049 0.000 1.197 574 G CA -0.412 44.761 45.100 0.122 0.000 0.870 574 G HN 0.413 nan 8.290 nan 0.000 0.548 575 H N -0.141 119.013 119.070 0.141 0.000 2.852 575 H HA 0.092 4.648 4.556 -0.001 0.000 0.362 575 H C 0.431 175.739 175.328 -0.034 0.000 1.122 575 H CA 0.318 56.402 56.048 0.059 0.000 1.419 575 H CB 1.556 31.389 29.762 0.118 0.000 1.401 575 H HN 0.307 nan 8.280 nan 0.000 0.609 576 K N 0.648 121.102 120.400 0.089 0.000 2.374 576 K HA 0.098 4.417 4.320 -0.001 0.000 0.196 576 K C -0.059 176.566 176.600 0.041 0.000 1.023 576 K CA 0.225 56.523 56.287 0.018 0.000 1.103 576 K CB 0.613 33.103 32.500 -0.016 0.000 0.848 576 K HN 0.506 nan 8.250 nan 0.000 0.528 577 D N -1.921 118.513 120.400 0.056 0.000 2.677 577 D HA 0.221 4.860 4.640 -0.001 0.000 0.298 577 D C -0.956 175.324 176.300 -0.034 0.000 1.250 577 D CA -0.495 53.501 54.000 -0.007 0.000 0.888 577 D CB 1.533 42.307 40.800 -0.043 0.000 1.397 577 D HN -0.222 nan 8.370 nan 0.000 0.461 578 S N -0.043 115.619 115.700 -0.064 0.000 2.558 578 S HA 0.151 4.621 4.470 -0.001 0.000 0.291 578 S C 0.190 174.768 174.600 -0.037 0.000 1.306 578 S CA -0.391 57.790 58.200 -0.032 0.000 1.056 578 S CB 0.461 63.678 63.200 0.029 0.000 0.836 578 S HN 0.240 nan 8.310 nan 0.000 0.504 579 V N 3.822 123.705 119.914 -0.052 0.000 2.465 579 V HA 0.187 4.306 4.120 -0.001 0.000 0.279 579 V C -0.173 175.927 176.094 0.010 0.000 1.045 579 V CA -0.094 62.147 62.300 -0.098 0.000 0.938 579 V CB 0.861 32.612 31.823 -0.119 0.000 0.986 579 V HN 0.948 nan 8.190 nan 0.000 0.467 580 Y N 2.121 122.309 120.300 -0.186 0.000 2.430 580 Y HA 0.381 4.930 4.550 -0.001 0.000 0.248 580 Y C 1.128 176.978 175.900 -0.084 0.000 1.108 580 Y CA 0.194 58.206 58.100 -0.146 0.000 1.264 580 Y CB 1.096 39.462 38.460 -0.156 0.000 1.172 580 Y HN 0.601 nan 8.280 nan 0.000 0.520 581 S N 0.087 115.813 115.700 0.044 0.000 2.533 581 S HA 0.726 5.196 4.470 -0.001 0.000 0.271 581 S C -1.688 172.930 174.600 0.029 0.000 1.143 581 S CA -0.415 57.808 58.200 0.038 0.000 0.891 581 S CB 0.768 64.008 63.200 0.065 0.000 1.105 581 S HN 0.098 nan 8.310 nan 0.000 0.468 582 V N 1.469 121.400 119.914 0.028 0.000 3.048 582 V HA 1.002 5.121 4.120 -0.001 0.000 0.303 582 V C -0.767 175.342 176.094 0.025 0.000 1.214 582 V CA -0.510 61.795 62.300 0.008 0.000 0.984 582 V CB 1.075 32.870 31.823 -0.047 0.000 1.054 582 V HN 1.436 nan 8.190 nan 0.000 0.430 583 V N 0.168 120.087 119.914 0.009 0.000 3.147 583 V HA 0.789 4.909 4.120 -0.001 0.000 0.306 583 V C -1.018 175.096 176.094 0.033 0.000 1.209 583 V CA -0.760 61.589 62.300 0.081 0.000 1.023 583 V CB 1.882 33.776 31.823 0.118 0.000 1.059 583 V HN 0.881 nan 8.190 nan 0.000 0.435 584 F N 1.278 121.275 119.950 0.079 0.000 2.378 584 F HA 0.692 5.218 4.527 -0.001 0.000 0.325 584 F C 1.405 177.251 175.800 0.077 0.000 1.097 584 F CA 0.209 58.258 58.000 0.082 0.000 1.079 584 F CB 1.783 40.833 39.000 0.083 0.000 1.240 584 F HN 0.862 nan 8.300 nan 0.000 0.519 585 T N -0.965 113.753 114.554 0.272 0.000 2.868 585 T HA 0.250 4.600 4.350 -0.001 0.000 0.292 585 T C 1.069 175.877 174.700 0.180 0.000 1.028 585 T CA -0.725 61.481 62.100 0.176 0.000 1.059 585 T CB 0.803 69.755 68.868 0.140 0.000 0.991 585 T HN 0.564 nan 8.240 nan 0.000 0.531 586 R N 0.661 121.235 120.500 0.124 0.000 2.241 586 R HA -0.049 4.291 4.340 -0.001 0.000 0.224 586 R C 1.437 177.787 176.300 0.084 0.000 1.101 586 R CA 1.285 57.444 56.100 0.099 0.000 0.995 586 R CB -0.263 30.081 30.300 0.074 0.000 0.870 586 R HN 0.811 nan 8.270 nan 0.000 0.463 587 D N -1.129 119.326 120.400 0.092 0.000 2.340 587 D HA 0.046 4.685 4.640 -0.001 0.000 0.220 587 D C 1.174 177.533 176.300 0.098 0.000 1.039 587 D CA 0.659 54.707 54.000 0.080 0.000 0.866 587 D CB 0.014 40.858 40.800 0.073 0.000 0.913 587 D HN 0.172 nan 8.370 nan 0.000 0.523 588 G N 0.472 109.354 108.800 0.136 0.000 2.175 588 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.265 588 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.265 588 G C 1.001 176.049 174.900 0.247 0.000 0.979 588 G CA 0.678 45.876 45.100 0.163 0.000 0.663 588 G HN 0.468 nan 8.290 nan 0.000 0.533 589 Q N -0.609 119.314 119.800 0.205 0.000 2.354 589 Q HA 0.206 4.546 4.340 -0.001 0.000 0.203 589 Q C 0.883 176.994 176.000 0.185 0.000 0.933 589 Q CA 1.212 57.123 55.803 0.180 0.000 0.901 589 Q CB 0.420 29.232 28.738 0.122 0.000 1.007 589 Q HN 0.543 nan 8.270 nan 0.000 0.495 590 S N -0.509 115.313 115.700 0.204 0.000 2.697 590 S HA 0.580 5.050 4.470 -0.001 0.000 0.289 590 S C -0.822 173.838 174.600 0.100 0.000 1.149 590 S CA -0.701 57.591 58.200 0.153 0.000 0.850 590 S CB 2.486 65.764 63.200 0.130 0.000 1.151 590 S HN -0.090 nan 8.310 nan 0.000 0.491 591 V N 1.516 121.454 119.914 0.041 0.000 2.680 591 V HA 0.632 4.752 4.120 -0.001 0.000 0.309 591 V C -0.963 175.208 176.094 0.129 0.000 1.052 591 V CA -0.579 61.667 62.300 -0.089 0.000 0.908 591 V CB 1.941 33.595 31.823 -0.282 0.000 1.001 591 V HN 0.669 nan 8.190 nan 0.000 0.431 592 V N 3.458 123.420 119.914 0.080 0.000 2.495 592 V HA 0.716 4.835 4.120 -0.001 0.000 0.298 592 V C -0.093 176.088 176.094 0.146 0.000 1.031 592 V CA -0.388 61.989 62.300 0.128 0.000 0.871 592 V CB 2.032 33.878 31.823 0.038 0.000 0.988 592 V HN 1.005 nan 8.190 nan 0.000 0.432 593 S N 2.765 118.622 115.700 0.261 0.000 2.526 593 S HA 0.892 5.362 4.470 -0.001 0.000 0.293 593 S C -0.243 174.484 174.600 0.210 0.000 1.092 593 S CA -0.486 57.871 58.200 0.262 0.000 0.980 593 S CB 2.049 65.528 63.200 0.466 0.000 1.048 593 S HN 1.113 nan 8.310 nan 0.000 0.483 594 G N 0.291 109.132 108.800 0.068 0.000 2.461 594 G HA2 0.622 4.581 3.960 -0.001 0.000 0.323 594 G HA3 0.622 4.581 3.960 -0.001 0.000 0.323 594 G C -0.827 173.995 174.900 -0.130 0.000 1.229 594 G CA -0.657 44.451 45.100 0.013 0.000 0.941 594 G HN 0.934 nan 8.290 nan 0.000 0.477 595 S N 1.079 116.671 115.700 -0.179 0.000 2.632 595 S HA 0.417 4.886 4.470 -0.001 0.000 0.289 595 S C 1.108 175.615 174.600 -0.154 0.000 1.115 595 S CA -0.831 57.208 58.200 -0.269 0.000 0.889 595 S CB 1.378 64.226 63.200 -0.588 0.000 1.116 595 S HN 0.413 nan 8.310 nan 0.000 0.486 596 L N 1.614 122.678 121.223 -0.265 0.000 2.456 596 L HA 0.032 4.371 4.340 -0.001 0.000 0.224 596 L C 1.400 178.241 176.870 -0.048 0.000 1.148 596 L CA 0.945 55.542 54.840 -0.404 0.000 0.825 596 L CB -0.618 40.897 42.059 -0.907 0.000 0.937 596 L HN 0.764 nan 8.230 nan 0.000 0.450 597 D N -0.006 120.407 120.400 0.022 0.000 2.352 597 D HA -0.139 4.501 4.640 -0.001 0.000 0.232 597 D C 0.862 177.274 176.300 0.187 0.000 1.055 597 D CA -0.036 54.051 54.000 0.145 0.000 0.891 597 D CB -0.076 40.853 40.800 0.215 0.000 0.897 597 D HN 0.197 nan 8.370 nan 0.000 0.529 598 R N -1.444 119.156 120.500 0.166 0.000 3.919 598 R HA -0.146 4.194 4.340 -0.001 0.000 0.412 598 R C -0.262 176.151 176.300 0.188 0.000 1.102 598 R CA 1.003 57.209 56.100 0.177 0.000 1.082 598 R CB -2.695 27.705 30.300 0.168 0.000 1.671 598 R HN 0.497 nan 8.270 nan 0.000 0.540 599 S N -1.002 114.811 115.700 0.188 0.000 2.648 599 S HA 0.803 5.273 4.470 -0.001 0.000 0.305 599 S C 0.068 174.785 174.600 0.196 0.000 1.094 599 S CA -0.798 57.498 58.200 0.159 0.000 0.983 599 S CB 3.089 66.352 63.200 0.105 0.000 1.101 599 S HN 0.006 nan 8.310 nan 0.000 0.514 600 V N 1.381 121.346 119.914 0.084 0.000 2.715 600 V HA 0.636 4.755 4.120 -0.001 0.000 0.310 600 V C -0.419 175.740 176.094 0.108 0.000 1.054 600 V CA -0.717 61.619 62.300 0.061 0.000 0.928 600 V CB 1.840 33.518 31.823 -0.242 0.000 1.007 600 V HN 0.957 nan 8.190 nan 0.000 0.437 601 K N 2.718 123.193 120.400 0.124 0.000 2.464 601 K HA 0.645 4.964 4.320 -0.001 0.000 0.253 601 K C -1.719 174.825 176.600 -0.093 0.000 0.933 601 K CA -0.874 55.344 56.287 -0.115 0.000 0.801 601 K CB 2.616 34.818 32.500 -0.498 0.000 1.271 601 K HN 0.419 nan 8.250 nan 0.000 0.430 602 L N 2.752 123.875 121.223 -0.167 0.000 2.287 602 L HA 0.510 4.850 4.340 -0.001 0.000 0.287 602 L C -1.873 174.867 176.870 -0.216 0.000 1.022 602 L CA -0.121 54.697 54.840 -0.037 0.000 0.814 602 L CB 0.453 42.572 42.059 0.101 0.000 1.217 602 L HN 0.523 nan 8.230 nan 0.000 0.420 603 W N 4.066 125.356 121.300 -0.016 0.000 2.529 603 W HA 0.503 5.163 4.660 -0.001 0.000 0.321 603 W C -0.162 176.337 176.519 -0.033 0.000 1.047 603 W CA -0.442 56.877 57.345 -0.043 0.000 1.216 603 W CB 1.024 30.440 29.460 -0.074 0.000 1.357 603 W HN 0.496 nan 8.180 nan 0.000 0.489 604 N N 3.300 122.115 118.700 0.192 0.000 2.434 604 N HA 0.428 5.168 4.740 -0.001 0.000 0.272 604 N C -0.266 175.307 175.510 0.104 0.000 1.040 604 N CA -0.631 52.490 53.050 0.118 0.000 0.956 604 N CB 1.140 39.671 38.487 0.072 0.000 1.108 604 N HN 0.167 nan 8.380 nan 0.000 0.481 622 C N 5.136 124.407 119.300 -0.048 0.000 2.322 622 C HA 0.518 4.978 4.460 -0.001 0.000 0.343 622 C C 1.625 176.421 174.990 -0.323 0.000 1.190 622 C CA -0.118 58.590 59.018 -0.517 0.000 1.704 622 C CB -1.022 26.134 27.740 -0.975 0.000 2.293 622 C HN 1.080 nan 8.230 nan 0.000 0.523 623 E N 2.798 122.842 120.200 -0.260 0.000 2.086 623 E HA 0.070 4.420 4.350 -0.001 0.000 0.190 623 E C -0.123 176.329 176.600 -0.248 0.000 0.975 623 E CA 1.068 57.360 56.400 -0.180 0.000 0.813 623 E CB 0.489 30.131 29.700 -0.096 0.000 0.768 623 E HN 0.663 nan 8.360 nan 0.000 0.457 624 V N 0.529 120.235 119.914 -0.347 0.000 2.808 624 V HA 0.250 4.369 4.120 -0.001 0.000 0.308 624 V C -0.732 174.991 176.094 -0.618 0.000 1.099 624 V CA -0.841 61.151 62.300 -0.514 0.000 0.920 624 V CB 2.066 33.463 31.823 -0.710 0.000 1.014 624 V HN -0.045 nan 8.190 nan 0.000 0.425 625 T N 4.114 118.313 114.554 -0.592 0.000 2.809 625 T HA 0.535 4.884 4.350 -0.001 0.000 0.296 625 T C -0.910 173.466 174.700 -0.540 0.000 1.015 625 T CA -0.186 61.641 62.100 -0.454 0.000 0.954 625 T CB 0.208 68.891 68.868 -0.308 0.000 0.950 625 T HN 0.407 nan 8.240 nan 0.000 0.450 626 Y N 3.595 123.611 120.300 -0.472 0.000 2.365 626 Y HA 0.416 4.966 4.550 -0.001 0.000 0.340 626 Y C 0.482 176.073 175.900 -0.515 0.000 1.016 626 Y CA -1.246 56.409 58.100 -0.742 0.000 1.196 626 Y CB 0.327 37.748 38.460 -1.732 0.000 1.167 626 Y HN 0.367 nan 8.280 nan 0.000 0.509 627 I N 2.448 123.012 120.570 -0.011 0.000 2.404 627 I HA 0.496 4.665 4.170 -0.001 0.000 0.293 627 I C 0.859 177.220 176.117 0.406 0.000 0.992 627 I CA -0.296 61.083 61.300 0.131 0.000 1.149 627 I CB 1.292 39.294 38.000 0.004 0.000 1.315 627 I HN 0.882 nan 8.210 nan 0.000 0.446 628 G N 5.114 114.114 108.800 0.333 0.000 3.953 628 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.175 628 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.175 628 G C 0.291 175.180 174.900 -0.018 0.000 0.875 628 G CA -0.399 44.770 45.100 0.115 0.000 0.908 628 G HN 0.511 nan 8.290 nan 0.000 0.367 629 H N 1.239 120.412 119.070 0.171 0.000 2.815 629 H HA 0.489 5.045 4.556 -0.001 0.000 0.350 629 H C 1.312 176.659 175.328 0.032 0.000 1.080 629 H CA 1.173 57.269 56.048 0.081 0.000 1.433 629 H CB 1.654 31.500 29.762 0.141 0.000 1.432 629 H HN 0.451 nan 8.280 nan 0.000 0.592 630 K N 2.363 122.846 120.400 0.138 0.000 2.374 630 K HA 0.055 4.375 4.320 -0.001 0.000 0.196 630 K C 0.279 176.890 176.600 0.018 0.000 1.023 630 K CA 0.598 56.913 56.287 0.046 0.000 1.103 630 K CB 0.676 33.176 32.500 -0.000 0.000 0.848 630 K HN 0.648 nan 8.250 nan 0.000 0.528 631 D N -2.122 118.298 120.400 0.033 0.000 2.825 631 D HA 0.385 5.025 4.640 -0.001 0.000 0.327 631 D C -1.120 175.207 176.300 0.046 0.000 1.277 631 D CA -1.184 52.779 54.000 -0.061 0.000 0.950 631 D CB 0.602 41.291 40.800 -0.184 0.000 1.438 631 D HN 0.133 nan 8.370 nan 0.000 0.526 632 F N 0.439 120.330 119.950 -0.098 0.000 2.604 632 F HA 0.017 4.544 4.527 -0.001 0.000 0.390 632 F C 0.853 176.535 175.800 -0.197 0.000 1.053 632 F CA -0.291 57.615 58.000 -0.156 0.000 1.256 632 F CB 0.368 39.232 39.000 -0.227 0.000 0.996 632 F HN -0.148 nan 8.300 nan 0.000 0.564 633 V N 6.401 126.319 119.914 0.007 0.000 2.383 633 V HA 0.088 4.208 4.120 -0.001 0.000 0.275 633 V C 0.627 176.676 176.094 -0.076 0.000 1.036 633 V CA -0.196 62.042 62.300 -0.104 0.000 0.889 633 V CB 1.464 33.266 31.823 -0.035 0.000 0.985 633 V HN 0.718 nan 8.190 nan 0.000 0.459 634 L N 3.137 124.324 121.223 -0.060 0.000 2.609 634 L HA 0.381 4.720 4.340 -0.001 0.000 0.230 634 L C 0.752 177.660 176.870 0.063 0.000 1.087 634 L CA 0.521 55.363 54.840 0.004 0.000 0.874 634 L CB 0.735 42.796 42.059 0.003 0.000 1.114 634 L HN 0.657 nan 8.230 nan 0.000 0.488 635 S N -0.094 115.629 115.700 0.038 0.000 2.535 635 S HA 0.617 5.087 4.470 -0.001 0.000 0.272 635 S C -1.074 173.561 174.600 0.057 0.000 1.149 635 S CA -0.603 57.634 58.200 0.061 0.000 0.888 635 S CB 1.734 64.976 63.200 0.071 0.000 1.110 635 S HN -0.026 nan 8.310 nan 0.000 0.463 636 V N 0.800 120.751 119.914 0.061 0.000 3.130 636 V HA 1.122 5.242 4.120 -0.001 0.000 0.310 636 V C -0.280 175.846 176.094 0.053 0.000 1.158 636 V CA -0.349 61.979 62.300 0.046 0.000 1.029 636 V CB 1.074 32.912 31.823 0.025 0.000 1.057 636 V HN 1.614 nan 8.190 nan 0.000 0.436 637 A N 1.385 124.223 122.820 0.029 0.000 2.601 637 A HA 0.965 5.285 4.320 -0.001 0.000 0.291 637 A C -0.410 177.178 177.584 0.008 0.000 1.075 637 A CA -0.055 52.012 52.037 0.049 0.000 0.671 637 A CB 1.567 20.616 19.000 0.082 0.000 1.277 637 A HN 2.238 nan 8.150 nan 0.000 0.417 638 T N -1.143 113.434 114.554 0.037 0.000 2.893 638 T HA 0.743 5.093 4.350 -0.001 0.000 0.291 638 T C 0.289 175.020 174.700 0.050 0.000 1.028 638 T CA 0.213 62.327 62.100 0.024 0.000 0.995 638 T CB 1.222 70.115 68.868 0.042 0.000 1.051 638 T HN 1.759 nan 8.240 nan 0.000 0.470 639 T N 0.936 115.524 114.554 0.057 0.000 2.788 639 T HA 0.427 4.777 4.350 -0.001 0.000 0.280 639 T C 0.246 174.994 174.700 0.081 0.000 0.984 639 T CA -0.752 61.417 62.100 0.115 0.000 0.972 639 T CB 0.054 69.059 68.868 0.228 0.000 1.039 639 T HN 0.723 nan 8.240 nan 0.000 0.530 640 Q N 0.943 120.792 119.800 0.082 0.000 2.386 640 Q HA 0.374 4.713 4.340 -0.001 0.000 0.282 640 Q C 1.508 177.519 176.000 0.018 0.000 1.050 640 Q CA 1.567 57.397 55.803 0.045 0.000 0.918 640 Q CB -0.629 28.130 28.738 0.034 0.000 1.266 640 Q HN 1.114 nan 8.270 nan 0.000 0.423 641 N N 0.919 119.627 118.700 0.014 0.000 2.900 641 N HA -0.256 4.484 4.740 -0.001 0.000 0.240 641 N C 0.150 175.654 175.510 -0.010 0.000 0.953 641 N CA 0.922 53.971 53.050 -0.002 0.000 0.950 641 N CB -2.127 36.347 38.487 -0.022 0.000 1.102 641 N HN 0.821 nan 8.380 nan 0.000 0.593 642 D N -3.851 116.549 120.400 0.001 0.000 2.945 642 D HA -0.235 4.405 4.640 -0.001 0.000 0.225 642 D C 1.226 177.501 176.300 -0.041 0.000 1.158 642 D CA 2.012 56.015 54.000 0.005 0.000 0.805 642 D CB -1.797 39.022 40.800 0.032 0.000 1.098 642 D HN 1.488 nan 8.370 nan 0.000 0.426 643 E N -0.431 119.684 120.200 -0.141 0.000 2.110 643 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 643 E C 0.793 177.208 176.600 -0.310 0.000 0.988 643 E CA 1.304 57.510 56.400 -0.324 0.000 0.804 643 E CB -0.193 29.141 29.700 -0.609 0.000 0.745 643 E HN 0.613 nan 8.360 nan 0.000 0.458 644 Y N -2.053 118.269 120.300 0.036 0.000 2.536 644 Y HA 0.647 5.197 4.550 -0.001 0.000 0.347 644 Y C -0.071 175.779 175.900 -0.084 0.000 1.000 644 Y CA -1.275 56.819 58.100 -0.010 0.000 1.051 644 Y CB 2.237 40.661 38.460 -0.060 0.000 1.259 644 Y HN 0.007 nan 8.280 nan 0.000 0.468 645 I N 3.605 124.228 120.570 0.087 0.000 2.433 645 I HA 0.358 4.528 4.170 -0.001 0.000 0.292 645 I C -1.014 175.071 176.117 -0.053 0.000 1.001 645 I CA -0.659 60.611 61.300 -0.050 0.000 1.119 645 I CB 1.555 39.406 38.000 -0.249 0.000 1.289 645 I HN 0.337 nan 8.210 nan 0.000 0.438 646 L N 5.582 126.700 121.223 -0.174 0.000 2.329 646 L HA 0.594 4.934 4.340 -0.001 0.000 0.279 646 L C -0.163 176.694 176.870 -0.023 0.000 1.014 646 L CA -0.479 54.190 54.840 -0.286 0.000 0.814 646 L CB 1.868 43.578 42.059 -0.582 0.000 1.257 646 L HN 0.621 nan 8.230 nan 0.000 0.424 647 S N 0.651 116.422 115.700 0.119 0.000 2.536 647 S HA 0.826 5.296 4.470 -0.001 0.000 0.287 647 S C -0.410 174.295 174.600 0.175 0.000 1.101 647 S CA -0.704 57.631 58.200 0.225 0.000 0.950 647 S CB 2.057 65.555 63.200 0.497 0.000 1.056 647 S HN 0.758 nan 8.310 nan 0.000 0.481 648 G N 0.356 109.189 108.800 0.056 0.000 2.416 648 G HA2 0.636 4.596 3.960 -0.001 0.000 0.329 648 G HA3 0.636 4.596 3.960 -0.001 0.000 0.329 648 G C -0.756 174.061 174.900 -0.138 0.000 1.173 648 G CA -0.652 44.452 45.100 0.006 0.000 0.929 648 G HN 0.963 nan 8.290 nan 0.000 0.475 649 S N 0.504 116.099 115.700 -0.175 0.000 2.661 649 S HA 0.393 4.863 4.470 -0.001 0.000 0.285 649 S C 1.027 175.566 174.600 -0.102 0.000 1.138 649 S CA -0.664 57.385 58.200 -0.251 0.000 0.855 649 S CB 1.899 64.736 63.200 -0.605 0.000 1.136 649 S HN 0.629 nan 8.310 nan 0.000 0.484 650 K N 0.401 120.750 120.400 -0.086 0.000 2.442 650 K HA -0.063 4.256 4.320 -0.001 0.000 0.198 650 K C 0.552 177.106 176.600 -0.077 0.000 1.042 650 K CA 1.782 58.022 56.287 -0.080 0.000 0.958 650 K CB -0.332 32.085 32.500 -0.139 0.000 0.766 650 K HN 0.691 nan 8.250 nan 0.000 0.474 651 D N -0.263 120.104 120.400 -0.056 0.000 2.338 651 D HA -0.049 4.590 4.640 -0.001 0.000 0.239 651 D C 0.825 177.131 176.300 0.009 0.000 1.095 651 D CA 0.857 54.847 54.000 -0.017 0.000 0.888 651 D CB -0.157 40.663 40.800 0.032 0.000 0.899 651 D HN 0.282 nan 8.370 nan 0.000 0.525 652 R N -1.562 118.943 120.500 0.009 0.000 3.922 652 R HA -0.063 4.277 4.340 -0.001 0.000 0.447 652 R C 0.837 177.167 176.300 0.050 0.000 1.035 652 R CA 1.456 57.581 56.100 0.042 0.000 1.289 652 R CB -2.741 27.592 30.300 0.055 0.000 1.906 652 R HN 0.858 nan 8.270 nan 0.000 0.540 653 G N -1.605 107.219 108.800 0.040 0.000 2.509 653 G HA2 0.689 4.649 3.960 -0.001 0.000 0.328 653 G HA3 0.689 4.649 3.960 -0.001 0.000 0.328 653 G C -0.600 174.349 174.900 0.082 0.000 1.194 653 G CA 0.104 45.216 45.100 0.020 0.000 0.967 653 G HN 0.885 nan 8.290 nan 0.000 0.488 654 V N 0.765 120.687 119.914 0.013 0.000 2.487 654 V HA 0.425 4.544 4.120 -0.001 0.000 0.298 654 V C -0.228 175.834 176.094 -0.054 0.000 1.028 654 V CA -0.504 61.815 62.300 0.031 0.000 0.860 654 V CB 1.405 33.222 31.823 -0.010 0.000 0.991 654 V HN 0.546 nan 8.190 nan 0.000 0.427 655 L N 4.545 125.719 121.223 -0.082 0.000 2.322 655 L HA 0.593 4.933 4.340 -0.001 0.000 0.279 655 L C -1.022 175.599 176.870 -0.414 0.000 1.036 655 L CA -0.419 54.164 54.840 -0.427 0.000 0.807 655 L CB 1.698 43.165 42.059 -0.985 0.000 1.226 655 L HN 0.450 nan 8.230 nan 0.000 0.433 656 F N 1.176 120.724 119.950 -0.669 0.000 2.427 656 F HA 0.384 4.911 4.527 -0.001 0.000 0.346 656 F C -0.677 174.832 175.800 -0.486 0.000 1.120 656 F CA -0.449 57.233 58.000 -0.530 0.000 1.033 656 F CB 1.102 39.743 39.000 -0.598 0.000 1.126 656 F HN 0.272 nan 8.300 nan 0.000 0.462 657 W N 2.325 123.583 121.300 -0.070 0.000 2.666 657 W HA 0.326 4.986 4.660 -0.001 0.000 0.334 657 W C -0.639 175.969 176.519 0.148 0.000 1.051 657 W CA -1.057 56.302 57.345 0.023 0.000 1.224 657 W CB 1.022 30.421 29.460 -0.102 0.000 1.405 657 W HN 0.379 nan 8.180 nan 0.000 0.513 658 D N 2.771 123.452 120.400 0.467 0.000 2.338 658 D HA 0.027 4.667 4.640 -0.001 0.000 0.255 658 D C 1.373 177.925 176.300 0.420 0.000 1.237 658 D CA 0.200 54.467 54.000 0.445 0.000 0.883 658 D CB 1.010 42.010 40.800 0.332 0.000 1.087 658 D HN 0.442 nan 8.370 nan 0.000 0.485 659 K N 3.196 123.792 120.400 0.327 0.000 2.044 659 K HA -0.314 4.005 4.320 -0.001 0.000 0.210 659 K C 2.173 178.951 176.600 0.297 0.000 1.049 659 K CA 2.086 58.552 56.287 0.299 0.000 0.927 659 K CB -0.032 32.558 32.500 0.151 0.000 0.713 659 K HN 0.371 nan 8.250 nan 0.000 0.443 660 K N 0.458 120.968 120.400 0.183 0.000 2.025 660 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 660 K C 2.048 178.703 176.600 0.092 0.000 1.049 660 K CA 2.086 58.440 56.287 0.112 0.000 0.933 660 K CB -1.153 31.390 32.500 0.073 0.000 0.714 660 K HN 0.568 nan 8.250 nan 0.000 0.438 661 S N -2.255 113.521 115.700 0.127 0.000 2.478 661 S HA 0.338 4.808 4.470 -0.001 0.000 0.222 661 S C 1.956 176.600 174.600 0.074 0.000 1.008 661 S CA 1.070 59.328 58.200 0.095 0.000 0.928 661 S CB 0.177 63.443 63.200 0.110 0.000 0.781 661 S HN 1.704 nan 8.310 nan 0.000 0.518 662 G N 1.203 110.105 108.800 0.170 0.000 2.176 662 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.253 662 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.253 662 G C -0.216 174.928 174.900 0.407 0.000 0.979 662 G CA -0.013 45.154 45.100 0.111 0.000 0.641 662 G HN 0.615 nan 8.290 nan 0.000 0.530 663 N N 2.614 121.526 118.700 0.353 0.000 2.497 663 N HA 0.466 5.206 4.740 -0.001 0.000 0.268 663 N C -2.237 173.513 175.510 0.400 0.000 1.171 663 N CA -0.753 52.502 53.050 0.341 0.000 0.948 663 N CB 1.324 39.929 38.487 0.197 0.000 1.069 663 N HN 0.175 nan 8.380 nan 0.000 0.460 664 P HA 0.066 nan 4.420 nan 0.000 0.281 664 P C 0.001 177.312 177.300 0.020 0.000 1.252 664 P CA -0.114 62.946 63.100 -0.067 0.000 0.778 664 P CB 1.136 32.621 31.700 -0.359 0.000 0.895 665 L N 2.790 123.966 121.223 -0.077 0.000 2.168 665 L HA 0.135 4.475 4.340 -0.001 0.000 0.203 665 L C 0.831 177.617 176.870 -0.141 0.000 1.078 665 L CA 0.894 55.681 54.840 -0.089 0.000 0.780 665 L CB -0.455 41.518 42.059 -0.143 0.000 0.939 665 L HN 0.380 nan 8.230 nan 0.000 0.451 666 L N -3.455 117.633 121.223 -0.225 0.000 2.672 666 L HA 0.500 4.840 4.340 -0.001 0.000 0.256 666 L C -0.955 175.722 176.870 -0.322 0.000 0.946 666 L CA -0.694 53.957 54.840 -0.315 0.000 0.889 666 L CB 1.668 43.344 42.059 -0.638 0.000 1.441 666 L HN -0.068 nan 8.230 nan 0.000 0.418 667 M N 3.351 122.787 119.600 -0.273 0.000 2.205 667 M HA 0.673 5.153 4.480 -0.001 0.000 0.344 667 M C -1.653 174.456 176.300 -0.319 0.000 1.085 667 M CA -0.917 54.211 55.300 -0.286 0.000 1.001 667 M CB 1.571 34.015 32.600 -0.259 0.000 1.626 667 M HN 0.832 nan 8.290 nan 0.000 0.442 668 L N 5.556 126.595 121.223 -0.306 0.000 2.265 668 L HA 0.398 4.738 4.340 -0.001 0.000 0.289 668 L C -0.978 175.687 176.870 -0.341 0.000 1.033 668 L CA 0.189 54.814 54.840 -0.358 0.000 0.814 668 L CB 1.215 43.022 42.059 -0.421 0.000 1.203 668 L HN 0.630 nan 8.230 nan 0.000 0.423 669 Q N 4.890 124.412 119.800 -0.464 0.000 2.509 669 Q HA 0.428 4.767 4.340 -0.001 0.000 0.230 669 Q C 0.401 176.267 176.000 -0.225 0.000 1.089 669 Q CA 0.106 55.637 55.803 -0.454 0.000 0.901 669 Q CB 1.576 29.706 28.738 -1.014 0.000 1.208 669 Q HN 0.948 nan 8.270 nan 0.000 0.529 670 G N 1.774 110.531 108.800 -0.072 0.000 3.969 670 G HA2 0.156 4.116 3.960 -0.001 0.000 0.291 670 G HA3 0.156 4.116 3.960 -0.001 0.000 0.291 670 G C 0.078 174.920 174.900 -0.096 0.000 1.016 670 G CA 0.004 45.156 45.100 0.088 0.000 0.819 670 G HN 0.405 nan 8.290 nan 0.000 0.493 671 H N -0.782 118.383 119.070 0.160 0.000 3.016 671 H HA 0.365 4.921 4.556 -0.001 0.000 0.362 671 H C -0.066 175.322 175.328 0.099 0.000 1.233 671 H CA -0.654 55.477 56.048 0.139 0.000 1.124 671 H CB 1.876 31.712 29.762 0.124 0.000 1.850 671 H HN 0.039 nan 8.280 nan 0.000 0.549 672 R N 0.453 121.089 120.500 0.227 0.000 2.359 672 R HA 0.174 4.514 4.340 -0.001 0.000 0.231 672 R C 0.351 176.718 176.300 0.112 0.000 0.913 672 R CA 0.087 56.273 56.100 0.144 0.000 1.075 672 R CB 0.488 30.858 30.300 0.117 0.000 1.087 672 R HN 0.356 nan 8.270 nan 0.000 0.515 673 N N -0.920 117.852 118.700 0.120 0.000 3.277 673 N HA 0.135 4.874 4.740 -0.001 0.000 0.278 673 N C -1.178 174.353 175.510 0.036 0.000 1.544 673 N CA -0.501 52.585 53.050 0.060 0.000 0.869 673 N CB 1.648 40.161 38.487 0.044 0.000 1.584 673 N HN -0.204 nan 8.380 nan 0.000 0.564 674 S N 0.203 115.901 115.700 -0.002 0.000 2.593 674 S HA 0.056 4.525 4.470 -0.001 0.000 0.300 674 S C 0.070 174.636 174.600 -0.056 0.000 1.267 674 S CA -0.232 57.953 58.200 -0.024 0.000 1.065 674 S CB 0.073 63.257 63.200 -0.027 0.000 0.807 674 S HN 0.265 nan 8.310 nan 0.000 0.499 675 V N 5.994 125.880 119.914 -0.046 0.000 2.372 675 V HA 0.155 4.275 4.120 -0.001 0.000 0.261 675 V C 1.067 177.138 176.094 -0.037 0.000 1.055 675 V CA 0.006 62.265 62.300 -0.068 0.000 0.930 675 V CB 0.228 32.055 31.823 0.006 0.000 1.031 675 V HN 0.854 nan 8.190 nan 0.000 0.479 676 I N 2.639 123.183 120.570 -0.043 0.000 2.852 676 I HA 0.058 4.228 4.170 -0.001 0.000 0.264 676 I C 1.090 177.226 176.117 0.032 0.000 1.179 676 I CA 0.963 62.264 61.300 0.001 0.000 1.480 676 I CB 0.404 38.404 38.000 -0.000 0.000 1.111 676 I HN 0.609 nan 8.210 nan 0.000 0.441 677 S N -0.126 115.592 115.700 0.029 0.000 2.536 677 S HA 0.631 5.101 4.470 -0.001 0.000 0.271 677 S C -1.043 173.618 174.600 0.102 0.000 1.134 677 S CA -0.503 57.736 58.200 0.066 0.000 0.897 677 S CB 1.736 64.971 63.200 0.058 0.000 1.094 677 S HN -0.147 nan 8.310 nan 0.000 0.473 678 V N 2.766 122.759 119.914 0.133 0.000 2.638 678 V HA 0.943 5.063 4.120 -0.001 0.000 0.306 678 V C -0.083 176.145 176.094 0.223 0.000 1.052 678 V CA -0.461 61.957 62.300 0.197 0.000 0.885 678 V CB 1.406 33.322 31.823 0.154 0.000 0.999 678 V HN 1.120 nan 8.190 nan 0.000 0.424 679 A N 3.806 126.823 122.820 0.328 0.000 2.475 679 A HA 0.949 5.269 4.320 -0.001 0.000 0.301 679 A C -1.310 176.615 177.584 0.569 0.000 1.059 679 A CA -0.616 51.657 52.037 0.392 0.000 0.710 679 A CB 2.141 21.352 19.000 0.351 0.000 1.288 679 A HN 0.656 nan 8.150 nan 0.000 0.408 680 V N 0.988 121.173 119.914 0.451 0.000 2.628 680 V HA 0.727 4.847 4.120 -0.001 0.000 0.306 680 V C 0.584 176.749 176.094 0.117 0.000 1.045 680 V CA -0.241 62.249 62.300 0.317 0.000 0.905 680 V CB 1.699 33.639 31.823 0.196 0.000 0.997 680 V HN 1.339 nan 8.190 nan 0.000 0.436 681 A N 3.892 126.518 122.820 -0.324 0.000 2.293 681 A HA 0.682 5.002 4.320 -0.001 0.000 0.302 681 A C 0.015 177.463 177.584 -0.226 0.000 1.119 681 A CA -0.574 51.102 52.037 -0.601 0.000 0.823 681 A CB 0.420 18.660 19.000 -1.266 0.000 1.097 681 A HN 0.802 nan 8.150 nan 0.000 0.491 682 N N -0.287 118.324 118.700 -0.149 0.000 2.476 682 N HA 0.579 5.319 4.740 -0.001 0.000 0.287 682 N C 1.013 176.462 175.510 -0.102 0.000 1.262 682 N CA 0.792 53.798 53.050 -0.073 0.000 0.980 682 N CB 0.682 39.157 38.487 -0.020 0.000 1.163 682 N HN 1.256 nan 8.380 nan 0.000 0.592 683 G N 0.256 109.017 108.800 -0.065 0.000 2.574 683 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.282 683 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.282 683 G C -0.680 174.169 174.900 -0.084 0.000 1.257 683 G CA 0.567 45.627 45.100 -0.067 0.000 0.956 683 G HN 1.380 nan 8.290 nan 0.000 0.560 684 S N -2.318 113.330 115.700 -0.086 0.000 2.769 684 S HA 0.550 5.019 4.470 -0.001 0.000 0.150 684 S C 0.675 175.222 174.600 -0.087 0.000 1.034 684 S CA 0.760 58.909 58.200 -0.085 0.000 1.096 684 S CB 0.733 63.902 63.200 -0.051 0.000 1.567 684 S HN 2.187 nan 8.310 nan 0.000 0.435 685 S N 1.687 117.313 115.700 -0.122 0.000 2.447 685 S HA 0.071 4.541 4.470 -0.001 0.000 0.233 685 S C 1.168 175.693 174.600 -0.125 0.000 1.006 685 S CA 0.356 58.483 58.200 -0.123 0.000 0.957 685 S CB -0.634 62.479 63.200 -0.145 0.000 0.773 685 S HN 0.722 nan 8.310 nan 0.000 0.507 686 L N 1.669 122.804 121.223 -0.147 0.000 2.741 686 L HA 0.445 4.785 4.340 -0.001 0.000 0.237 686 L C 1.044 177.899 176.870 -0.024 0.000 1.178 686 L CA 0.027 54.763 54.840 -0.173 0.000 0.973 686 L CB -0.666 41.162 42.059 -0.385 0.000 1.255 686 L HN 0.601 nan 8.230 nan 0.000 0.498 687 G N 0.835 109.638 108.800 0.004 0.000 2.515 687 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 687 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 687 G C -2.507 172.419 174.900 0.043 0.000 1.274 687 G CA -0.524 44.607 45.100 0.051 0.000 0.874 687 G HN -0.041 nan 8.290 nan 0.000 0.631 688 P HA 0.151 nan 4.420 nan 0.000 0.237 688 P C 1.132 178.411 177.300 -0.035 0.000 1.178 688 P CA 1.962 65.056 63.100 -0.011 0.000 0.766 688 P CB 0.140 31.832 31.700 -0.014 0.000 0.876 689 E N -0.731 119.439 120.200 -0.051 0.000 2.479 689 E HA 0.079 4.429 4.350 -0.001 0.000 0.193 689 E C -0.205 176.179 176.600 -0.360 0.000 1.049 689 E CA 0.045 56.324 56.400 -0.202 0.000 0.870 689 E CB -0.551 28.983 29.700 -0.275 0.000 0.944 689 E HN 0.367 nan 8.360 nan 0.000 0.492 690 Y N -0.855 119.392 120.300 -0.089 0.000 2.499 690 Y HA 0.521 5.071 4.550 -0.001 0.000 0.347 690 Y C -0.216 175.543 175.900 -0.234 0.000 0.987 690 Y CA -1.293 56.721 58.100 -0.145 0.000 1.044 690 Y CB 2.451 40.833 38.460 -0.131 0.000 1.245 690 Y HN 0.036 nan 8.280 nan 0.000 0.461 691 N N 0.396 118.954 118.700 -0.236 0.000 2.314 691 N HA 0.696 5.436 4.740 -0.001 0.000 0.304 691 N C -1.723 173.633 175.510 -0.257 0.000 1.073 691 N CA -0.611 52.190 53.050 -0.415 0.000 0.822 691 N CB 2.054 39.982 38.487 -0.931 0.000 1.280 691 N HN 0.201 nan 8.380 nan 0.000 0.489 692 V N 2.633 122.479 119.914 -0.113 0.000 2.555 692 V HA 0.665 4.784 4.120 -0.001 0.000 0.302 692 V C -0.734 175.464 176.094 0.174 0.000 1.038 692 V CA -0.710 61.578 62.300 -0.019 0.000 0.887 692 V CB 0.506 32.194 31.823 -0.225 0.000 0.991 692 V HN 0.656 nan 8.190 nan 0.000 0.434 693 F N 1.858 121.966 119.950 0.263 0.000 2.643 693 F HA 1.019 5.546 4.527 -0.001 0.000 0.314 693 F C -0.396 175.788 175.800 0.639 0.000 1.096 693 F CA -1.082 57.172 58.000 0.423 0.000 0.953 693 F CB 1.764 40.982 39.000 0.363 0.000 1.345 693 F HN 0.667 nan 8.300 nan 0.000 0.468 694 A N 0.822 124.087 122.820 0.742 0.000 2.498 694 A HA 0.864 5.183 4.320 -0.001 0.000 0.298 694 A C -0.939 176.921 177.584 0.459 0.000 1.075 694 A CA -0.366 51.951 52.037 0.466 0.000 0.714 694 A CB 1.535 20.641 19.000 0.177 0.000 1.299 694 A HN 1.277 nan 8.150 nan 0.000 0.407 695 T N -1.188 113.620 114.554 0.424 0.000 2.876 695 T HA 0.767 5.116 4.350 -0.001 0.000 0.289 695 T C -0.074 174.722 174.700 0.160 0.000 1.014 695 T CA -0.118 62.196 62.100 0.356 0.000 0.986 695 T CB 1.772 70.980 68.868 0.566 0.000 1.021 695 T HN 1.608 nan 8.240 nan 0.000 0.458 696 G N 0.409 109.216 108.800 0.012 0.000 2.470 696 G HA2 0.588 4.548 3.960 -0.001 0.000 0.320 696 G HA3 0.588 4.548 3.960 -0.001 0.000 0.320 696 G C -0.914 173.860 174.900 -0.209 0.000 1.245 696 G CA -0.656 44.385 45.100 -0.098 0.000 0.935 696 G HN 0.878 nan 8.290 nan 0.000 0.476 697 S N 0.232 115.756 115.700 -0.294 0.000 2.671 697 S HA 0.667 5.137 4.470 -0.001 0.000 0.299 697 S C 1.344 175.872 174.600 -0.120 0.000 1.116 697 S CA 0.149 58.163 58.200 -0.311 0.000 0.912 697 S CB 1.603 64.397 63.200 -0.677 0.000 1.130 697 S HN 0.948 nan 8.310 nan 0.000 0.501 698 G N 0.722 109.480 108.800 -0.071 0.000 2.848 698 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.208 698 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.208 698 G C 0.568 175.482 174.900 0.023 0.000 1.152 698 G CA 0.689 45.782 45.100 -0.011 0.000 0.789 698 G HN 0.828 nan 8.290 nan 0.000 0.531 699 D N -1.040 119.381 120.400 0.035 0.000 2.319 699 D HA 0.040 4.679 4.640 -0.001 0.000 0.230 699 D C 1.120 177.478 176.300 0.096 0.000 1.094 699 D CA -0.334 53.719 54.000 0.088 0.000 0.856 699 D CB -0.935 39.956 40.800 0.151 0.000 0.915 699 D HN 0.138 nan 8.370 nan 0.000 0.517 700 C N -0.461 118.882 119.300 0.071 0.000 4.465 700 C HA -0.146 4.313 4.460 -0.001 0.000 0.274 700 C C 0.213 175.278 174.990 0.126 0.000 1.337 700 C CA 0.073 59.147 59.018 0.093 0.000 1.822 700 C CB -2.643 25.166 27.740 0.115 0.000 1.357 700 C HN 0.440 nan 8.230 nan 0.000 0.753 701 K N 0.198 120.668 120.400 0.116 0.000 2.318 701 K HA 0.759 5.079 4.320 -0.001 0.000 0.249 701 K C -0.318 176.351 176.600 0.116 0.000 0.942 701 K CA 0.140 56.526 56.287 0.165 0.000 0.808 701 K CB 2.089 34.708 32.500 0.198 0.000 1.189 701 K HN 0.287 nan 8.250 nan 0.000 0.428 702 A N 2.913 125.778 122.820 0.075 0.000 2.318 702 A HA 0.577 4.897 4.320 -0.001 0.000 0.317 702 A C -0.745 176.829 177.584 -0.017 0.000 1.159 702 A CA -0.753 51.285 52.037 0.002 0.000 0.799 702 A CB 0.720 19.661 19.000 -0.098 0.000 1.194 702 A HN 0.723 nan 8.150 nan 0.000 0.479 703 R N 1.580 122.094 120.500 0.023 0.000 2.670 703 R HA 0.627 4.967 4.340 -0.001 0.000 0.289 703 R C -1.185 174.901 176.300 -0.356 0.000 0.965 703 R CA -0.572 55.357 56.100 -0.284 0.000 0.899 703 R CB 2.164 32.139 30.300 -0.541 0.000 1.173 703 R HN 0.686 nan 8.270 nan 0.000 0.456 704 I N 2.142 122.428 120.570 -0.473 0.000 2.354 704 I HA 0.331 4.500 4.170 -0.001 0.000 0.292 704 I C -0.859 174.959 176.117 -0.497 0.000 0.989 704 I CA -0.487 60.666 61.300 -0.246 0.000 1.188 704 I CB 0.946 38.950 38.000 0.006 0.000 1.342 704 I HN 0.372 nan 8.210 nan 0.000 0.457 705 W N 5.081 126.173 121.300 -0.346 0.000 2.706 705 W HA 0.722 5.382 4.660 -0.001 0.000 0.346 705 W C 0.051 176.377 176.519 -0.321 0.000 1.071 705 W CA -0.590 56.466 57.345 -0.482 0.000 1.206 705 W CB 1.195 30.021 29.460 -1.057 0.000 1.413 705 W HN 0.350 nan 8.180 nan 0.000 0.542 706 K N 1.782 122.253 120.400 0.118 0.000 2.371 706 K HA 0.822 5.141 4.320 -0.001 0.000 0.251 706 K C -1.795 175.077 176.600 0.454 0.000 0.934 706 K CA -0.822 55.551 56.287 0.143 0.000 0.798 706 K CB 1.472 33.831 32.500 -0.234 0.000 1.204 706 K HN 0.673 nan 8.250 nan 0.000 0.427 707 Y N -2.043 118.539 120.300 0.471 0.000 2.562 707 Y HA 0.882 5.432 4.550 -0.001 0.000 0.345 707 Y C -0.301 175.769 175.900 0.283 0.000 1.045 707 Y CA -0.956 57.374 58.100 0.384 0.000 1.028 707 Y CB 1.001 39.699 38.460 0.397 0.000 1.297 707 Y HN 0.942 nan 8.280 nan 0.000 0.463 708 K N 0.277 120.914 120.400 0.395 0.000 2.548 708 K HA 0.907 5.226 4.320 -0.001 0.000 0.282 708 K C -1.254 175.453 176.600 0.178 0.000 1.006 708 K CA -0.751 55.633 56.287 0.161 0.000 0.892 708 K CB 0.503 32.902 32.500 -0.168 0.000 1.499 708 K HN 1.321 nan 8.250 nan 0.000 0.433 709 K N 0.193 120.661 120.400 0.114 0.000 2.201 709 K HA 0.839 5.159 4.320 -0.001 0.000 0.278 709 K C 0.453 177.072 176.600 0.033 0.000 1.027 709 K CA 0.138 56.481 56.287 0.093 0.000 0.909 709 K CB 0.072 32.633 32.500 0.102 0.000 1.062 709 K HN 1.969 nan 8.250 nan 0.000 0.465 710 I N 0.000 120.583 120.570 0.021 0.000 2.984 710 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 710 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 710 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 710 I HN 0.000 nan 8.210 nan 0.000 0.494