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 2c5d_1_B DATA FIRST_RESID 279 DATA SEQUENCE DILPcVPFSV AKSVKSLYLG RMFSGTPVIR LRFKRLQPTR LVAEFDFRTF DATA SEQUENCE DPEGILLFAG GHQDSTWIVL ALRAGRLELQ LRYNGVGRVT SSGPVINHGM DATA SEQUENCE WQTISVEELA RNLVIKVNRD AVMKIAVAGD LFQPERGLYH LNLTVGGIPF DATA SEQUENCE HEKDLVQPIN PRLDGcMRSW NWLNGEDTTI QETVKVNTRM QcFSVTERGS DATA SEQUENCE FYPGSGFAFY SLDYMXXXXX XXXXXTWEVE VVAHIRPAAD TGVLFALWAP DATA SEQUENCE DLRAVPLSVA LVDXXXXXXX XKQLVVLAVE HTALALMEIK VcDGQEHVVT DATA SEQUENCE VSLRDGEATL EVDGTRGQSE VSAAQLQERL AVLERHLRSP VLTFAGGLPD DATA SEQUENCE VPVTSAPVTA FYRGcMTLEV NRRLLDLDEA AYKHSDITAH ScPPVEPAA 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 279 D HA 0.000 nan 4.640 nan 0.000 0.175 279 D C 0.000 176.324 176.300 0.040 0.000 2.045 279 D CA 0.000 54.022 54.000 0.036 0.000 0.868 279 D CB 0.000 40.821 40.800 0.034 0.000 0.688 280 I N -0.930 119.668 120.570 0.047 0.000 2.440 280 I HA 0.649 4.820 4.170 0.000 0.000 0.294 280 I C -0.757 175.393 176.117 0.055 0.000 0.995 280 I CA -0.541 60.791 61.300 0.052 0.000 1.306 280 I CB 1.124 39.160 38.000 0.060 0.000 1.407 280 I HN 0.169 nan 8.210 nan 0.000 0.501 281 L N 4.733 125.990 121.223 0.056 0.000 2.333 281 L HA 0.580 4.920 4.340 0.000 0.000 0.263 281 L C -2.398 174.514 176.870 0.069 0.000 1.014 281 L CA -1.996 52.879 54.840 0.058 0.000 0.820 281 L CB 1.911 44.000 42.059 0.051 0.000 1.352 281 L HN 0.414 nan 8.230 nan 0.000 0.421 282 P HA 0.029 nan 4.420 nan 0.000 0.268 282 P C 0.517 177.873 177.300 0.094 0.000 1.282 282 P CA -0.337 62.822 63.100 0.098 0.000 0.880 282 P CB 0.203 31.969 31.700 0.110 0.000 0.971 283 c N 1.963 120.621 118.600 0.097 0.000 2.500 283 c HA 0.174 4.744 4.570 0.000 0.000 0.273 283 c C 0.666 174.806 174.090 0.084 0.000 1.428 283 c CA -0.200 56.178 56.329 0.082 0.000 1.766 283 c CB -0.927 41.631 42.510 0.079 0.000 1.817 283 c HN 0.299 nan 8.230 nan 0.000 0.543 284 V N 2.824 122.809 119.914 0.117 0.000 2.629 284 V HA 0.366 4.487 4.120 0.000 0.000 0.263 284 V C -2.368 173.825 176.094 0.166 0.000 0.959 284 V CA -0.957 61.402 62.300 0.099 0.000 0.869 284 V CB 1.231 33.118 31.823 0.107 0.000 1.060 284 V HN 0.250 nan 8.190 nan 0.000 0.474 285 P HA 0.421 nan 4.420 nan 0.000 0.274 285 P C -0.979 176.409 177.300 0.147 0.000 1.231 285 P CA -0.105 63.111 63.100 0.193 0.000 0.790 285 P CB 1.268 33.031 31.700 0.105 0.000 0.951 286 F N -0.695 119.248 119.950 -0.011 0.000 2.541 286 F HA 0.248 4.775 4.527 0.000 0.000 0.331 286 F C 1.311 177.027 175.800 -0.140 0.000 1.057 286 F CA -0.720 57.221 58.000 -0.099 0.000 0.975 286 F CB 0.947 39.830 39.000 -0.195 0.000 1.246 286 F HN 0.124 nan 8.300 nan 0.000 0.484 287 S N 1.170 116.854 115.700 -0.028 0.000 3.900 287 S HA 0.147 4.617 4.470 0.000 0.000 0.248 287 S C 0.120 174.640 174.600 -0.134 0.000 1.310 287 S CA -0.337 57.818 58.200 -0.075 0.000 0.915 287 S CB -0.671 62.474 63.200 -0.092 0.000 1.588 287 S HN 0.347 nan 8.310 nan 0.000 0.472 288 V N 2.946 122.818 119.914 -0.069 0.000 2.159 288 V HA 0.178 4.298 4.120 0.000 0.000 0.296 288 V C 0.793 176.913 176.094 0.043 0.000 1.762 288 V CA -0.252 62.026 62.300 -0.037 0.000 1.708 288 V CB -1.238 30.613 31.823 0.046 0.000 1.484 288 V HN 0.735 nan 8.190 nan 0.000 0.512 289 A N 2.706 125.544 122.820 0.029 0.000 2.253 289 A HA 0.628 4.948 4.320 0.000 0.000 0.316 289 A C 0.477 178.137 177.584 0.127 0.000 1.327 289 A CA -0.655 51.420 52.037 0.063 0.000 0.917 289 A CB 0.638 19.657 19.000 0.031 0.000 1.162 289 A HN 0.361 nan 8.150 nan 0.000 0.535 290 K N 0.541 121.012 120.400 0.119 0.000 2.583 290 K HA 0.475 4.796 4.320 0.000 0.000 0.266 290 K C 0.034 176.690 176.600 0.093 0.000 1.037 290 K CA -0.233 56.122 56.287 0.113 0.000 0.996 290 K CB 0.756 33.295 32.500 0.065 0.000 1.307 290 K HN 0.551 nan 8.250 nan 0.000 0.502 291 S N 0.717 116.468 115.700 0.085 0.000 2.381 291 S HA 0.122 4.592 4.470 0.000 0.000 0.193 291 S C 0.711 175.360 174.600 0.082 0.000 1.287 291 S CA -0.501 57.750 58.200 0.086 0.000 1.199 291 S CB -0.199 63.074 63.200 0.122 0.000 1.214 291 S HN 0.346 nan 8.310 nan 0.000 0.444 292 V N 2.621 122.572 119.914 0.061 0.000 2.736 292 V HA -0.198 3.922 4.120 0.000 0.000 0.262 292 V C 1.479 177.615 176.094 0.070 0.000 1.114 292 V CA 1.810 64.147 62.300 0.062 0.000 1.133 292 V CB -1.091 30.756 31.823 0.040 0.000 0.703 292 V HN 0.647 nan 8.190 nan 0.000 0.495 293 K N 1.967 122.396 120.400 0.048 0.000 2.374 293 K HA 0.253 4.573 4.320 0.000 0.000 0.196 293 K C 1.020 177.668 176.600 0.079 0.000 1.023 293 K CA 0.600 56.891 56.287 0.006 0.000 1.103 293 K CB 0.036 32.489 32.500 -0.078 0.000 0.848 293 K HN 0.789 nan 8.250 nan 0.000 0.528 294 S N 0.140 115.954 115.700 0.191 0.000 2.719 294 S HA 0.645 5.115 4.470 0.000 0.000 0.285 294 S C -0.685 174.174 174.600 0.432 0.000 1.137 294 S CA -0.918 57.487 58.200 0.342 0.000 1.012 294 S CB 0.859 64.248 63.200 0.315 0.000 1.134 294 S HN 0.060 nan 8.310 nan 0.000 0.544 295 L N 0.881 122.351 121.223 0.413 0.000 2.516 295 L HA 0.476 4.816 4.340 0.000 0.000 0.267 295 L C -1.867 175.139 176.870 0.227 0.000 0.957 295 L CA -0.675 54.306 54.840 0.235 0.000 0.860 295 L CB 1.646 43.706 42.059 0.003 0.000 1.265 295 L HN 0.845 nan 8.230 nan 0.000 0.403 296 Y N 5.192 125.497 120.300 0.008 0.000 2.404 296 Y HA 0.387 4.937 4.550 0.000 0.000 0.344 296 Y C 0.424 176.286 175.900 -0.064 0.000 0.995 296 Y CA -0.658 57.421 58.100 -0.035 0.000 1.201 296 Y CB 1.002 39.410 38.460 -0.086 0.000 1.151 296 Y HN 0.725 nan 8.280 nan 0.000 0.517 297 L N 4.392 125.527 121.223 -0.146 0.000 2.418 297 L HA 0.108 4.448 4.340 0.000 0.000 0.218 297 L C 1.955 178.488 176.870 -0.561 0.000 1.125 297 L CA 0.940 55.600 54.840 -0.299 0.000 0.835 297 L CB -0.083 41.888 42.059 -0.146 0.000 0.953 297 L HN 0.886 nan 8.230 nan 0.000 0.454 298 G N -0.722 107.421 108.800 -1.094 0.000 3.233 298 G HA2 -0.042 3.918 3.960 0.000 0.000 0.227 298 G HA3 -0.042 3.918 3.960 0.000 0.000 0.227 298 G C 1.475 175.693 174.900 -1.136 0.000 1.175 298 G CA -0.358 44.162 45.100 -0.966 0.000 0.781 298 G HN 0.164 nan 8.290 nan 0.000 0.542 299 R N -0.242 119.481 120.500 -1.296 0.000 2.119 299 R HA -0.011 4.330 4.340 0.000 0.000 0.246 299 R C 0.699 176.849 176.300 -0.250 0.000 1.146 299 R CA 1.048 56.847 56.100 -0.501 0.000 0.962 299 R CB -0.170 29.997 30.300 -0.222 0.000 0.863 299 R HN 0.293 nan 8.270 nan 0.000 0.442 300 M N 0.202 119.647 119.600 -0.258 0.000 2.167 300 M HA 0.139 4.619 4.480 0.000 0.000 0.333 300 M C -0.223 176.004 176.300 -0.122 0.000 1.030 300 M CA -0.538 54.666 55.300 -0.160 0.000 0.963 300 M CB 1.668 34.173 32.600 -0.158 0.000 1.589 300 M HN -0.017 nan 8.290 nan 0.000 0.431 301 F N 2.283 122.096 119.950 -0.228 0.000 2.365 301 F HA -0.125 4.403 4.527 0.000 0.000 0.300 301 F C 2.170 177.860 175.800 -0.183 0.000 1.090 301 F CA 1.710 59.575 58.000 -0.226 0.000 1.408 301 F CB 0.145 38.968 39.000 -0.295 0.000 1.060 301 F HN 0.640 nan 8.300 nan 0.000 0.534 302 S N -0.431 115.130 115.700 -0.232 0.000 2.603 302 S HA 0.172 4.642 4.470 0.000 0.000 0.229 302 S C 1.832 176.255 174.600 -0.295 0.000 0.972 302 S CA 0.384 58.419 58.200 -0.275 0.000 0.935 302 S CB -1.090 62.029 63.200 -0.135 0.000 0.769 302 S HN 0.792 nan 8.310 nan 0.000 0.536 303 G N 0.849 109.459 108.800 -0.316 0.000 2.187 303 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 303 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 303 G C 0.166 174.912 174.900 -0.257 0.000 1.000 303 G CA 0.570 45.495 45.100 -0.291 0.000 0.718 303 G HN 0.607 nan 8.290 nan 0.000 0.519 304 T N 1.973 116.392 114.554 -0.226 0.000 2.913 304 T HA 0.453 4.803 4.350 0.000 0.000 0.297 304 T C -1.902 172.660 174.700 -0.230 0.000 1.029 304 T CA -0.512 61.461 62.100 -0.212 0.000 1.104 304 T CB 1.442 70.207 68.868 -0.171 0.000 0.964 304 T HN 0.071 nan 8.240 nan 0.000 0.532 305 P HA 0.071 nan 4.420 nan 0.000 0.268 305 P C 1.010 178.173 177.300 -0.228 0.000 1.205 305 P CA -0.338 62.611 63.100 -0.251 0.000 0.771 305 P CB 0.412 31.955 31.700 -0.260 0.000 0.858 306 V N 1.000 120.771 119.914 -0.239 0.000 3.217 306 V HA 0.135 4.255 4.120 0.000 0.000 0.264 306 V C 0.772 176.743 176.094 -0.205 0.000 1.135 306 V CA 1.056 63.227 62.300 -0.215 0.000 1.142 306 V CB -0.957 30.729 31.823 -0.227 0.000 0.754 306 V HN 0.351 nan 8.190 nan 0.000 0.484 307 I N -0.162 120.266 120.570 -0.237 0.000 2.743 307 I HA 0.532 4.702 4.170 0.000 0.000 0.292 307 I C -0.865 175.093 176.117 -0.264 0.000 1.343 307 I CA -0.673 60.482 61.300 -0.242 0.000 1.038 307 I CB 2.656 40.485 38.000 -0.286 0.000 1.311 307 I HN 0.027 nan 8.210 nan 0.000 0.426 308 R N 6.302 126.662 120.500 -0.233 0.000 2.532 308 R HA 0.743 5.083 4.340 0.000 0.000 0.297 308 R C -1.523 174.625 176.300 -0.254 0.000 0.984 308 R CA -0.733 55.228 56.100 -0.232 0.000 0.884 308 R CB 2.111 32.299 30.300 -0.185 0.000 1.182 308 R HN 0.415 nan 8.270 nan 0.000 0.442 309 L N 2.247 123.281 121.223 -0.315 0.000 2.334 309 L HA 0.643 4.983 4.340 0.000 0.000 0.273 309 L C -0.060 176.529 176.870 -0.468 0.000 1.013 309 L CA -0.977 53.593 54.840 -0.449 0.000 0.816 309 L CB 1.943 43.647 42.059 -0.593 0.000 1.278 309 L HN 0.456 nan 8.230 nan 0.000 0.431 310 R N 1.993 122.169 120.500 -0.540 0.000 2.473 310 R HA 0.499 4.839 4.340 0.000 0.000 0.303 310 R C -1.775 174.284 176.300 -0.402 0.000 1.002 310 R CA -0.436 55.458 56.100 -0.345 0.000 0.884 310 R CB 1.082 31.285 30.300 -0.163 0.000 1.173 310 R HN 0.395 nan 8.270 nan 0.000 0.464 311 F N 3.267 123.228 119.950 0.018 0.000 2.415 311 F HA 0.444 4.971 4.527 0.000 0.000 0.348 311 F C 0.411 176.277 175.800 0.111 0.000 1.119 311 F CA -0.580 57.477 58.000 0.094 0.000 1.069 311 F CB 1.627 40.740 39.000 0.187 0.000 1.124 311 F HN 0.124 nan 8.300 nan 0.000 0.472 312 K N 3.672 124.226 120.400 0.256 0.000 2.413 312 K HA 0.612 4.932 4.320 0.000 0.000 0.257 312 K C -0.790 175.897 176.600 0.144 0.000 0.946 312 K CA -0.940 55.389 56.287 0.070 0.000 0.823 312 K CB 2.286 34.787 32.500 0.001 0.000 1.109 312 K HN 0.552 nan 8.250 nan 0.000 0.427 313 R N 2.547 123.134 120.500 0.145 0.000 2.744 313 R HA 0.275 4.615 4.340 0.000 0.000 0.279 313 R C 0.596 176.975 176.300 0.132 0.000 0.977 313 R CA -0.622 55.556 56.100 0.129 0.000 0.906 313 R CB 0.992 31.343 30.300 0.085 0.000 1.197 313 R HN 0.386 nan 8.270 nan 0.000 0.463 314 L N 1.321 122.599 121.223 0.092 0.000 2.109 314 L HA 0.119 4.459 4.340 0.000 0.000 0.207 314 L C -0.026 176.963 176.870 0.199 0.000 1.086 314 L CA 1.955 56.862 54.840 0.111 0.000 0.760 314 L CB -0.419 41.675 42.059 0.058 0.000 0.910 314 L HN 0.686 nan 8.230 nan 0.000 0.437 315 Q N -1.494 118.362 119.800 0.094 0.000 2.416 315 Q HA 0.360 4.701 4.340 0.000 0.000 0.279 315 Q C -2.285 173.452 176.000 -0.439 0.000 1.101 315 Q CA -2.084 53.709 55.803 -0.018 0.000 0.830 315 Q CB 1.592 30.293 28.738 -0.061 0.000 1.402 315 Q HN -0.071 nan 8.270 nan 0.000 0.445 316 P HA -0.092 nan 4.420 nan 0.000 0.264 316 P C -1.176 175.725 177.300 -0.664 0.000 1.173 316 P CA 0.717 63.225 63.100 -0.987 0.000 0.761 316 P CB 0.425 31.778 31.700 -0.577 0.000 0.794 317 T N 2.846 116.935 114.554 -0.775 0.000 2.921 317 T HA 0.325 4.675 4.350 0.000 0.000 0.297 317 T C -0.499 173.831 174.700 -0.616 0.000 1.013 317 T CA -0.799 60.808 62.100 -0.821 0.000 0.990 317 T CB 1.308 69.336 68.868 -1.399 0.000 1.023 317 T HN 0.317 nan 8.240 nan 0.000 0.447 318 R N 3.032 123.327 120.500 -0.342 0.000 2.340 318 R HA 0.448 4.788 4.340 0.000 0.000 0.300 318 R C -0.473 175.784 176.300 -0.071 0.000 1.069 318 R CA -0.663 55.349 56.100 -0.146 0.000 0.984 318 R CB 0.401 30.638 30.300 -0.104 0.000 1.003 318 R HN 0.529 nan 8.270 nan 0.000 0.459 319 L N 5.115 126.378 121.223 0.066 0.000 2.349 319 L HA 0.336 4.676 4.340 0.000 0.000 0.275 319 L C -1.346 175.564 176.870 0.066 0.000 1.115 319 L CA 0.111 55.024 54.840 0.121 0.000 0.820 319 L CB 1.464 43.614 42.059 0.152 0.000 1.135 319 L HN 0.416 nan 8.230 nan 0.000 0.445 320 V N 5.036 124.992 119.914 0.071 0.000 2.653 320 V HA 0.782 4.902 4.120 0.000 0.000 0.298 320 V C -0.367 175.814 176.094 0.144 0.000 1.097 320 V CA -0.129 62.213 62.300 0.071 0.000 0.908 320 V CB 1.110 32.946 31.823 0.021 0.000 1.024 320 V HN 1.092 nan 8.190 nan 0.000 0.435 321 A N 3.859 126.791 122.820 0.188 0.000 2.386 321 A HA 0.991 5.311 4.320 0.000 0.000 0.311 321 A C -0.774 176.869 177.584 0.098 0.000 1.068 321 A CA -0.558 51.683 52.037 0.341 0.000 0.743 321 A CB 2.072 21.473 19.000 0.669 0.000 1.258 321 A HN 0.888 nan 8.150 nan 0.000 0.429 322 E N 0.650 120.818 120.200 -0.055 0.000 2.372 322 E HA 0.722 5.072 4.350 0.000 0.000 0.279 322 E C -1.710 174.701 176.600 -0.316 0.000 0.946 322 E CA -0.574 55.639 56.400 -0.313 0.000 0.769 322 E CB 1.713 31.299 29.700 -0.191 0.000 1.230 322 E HN 1.044 nan 8.360 nan 0.000 0.442 323 F N -0.318 119.645 119.950 0.022 0.000 2.799 323 F HA 0.465 4.992 4.527 0.000 0.000 0.316 323 F C -1.631 174.288 175.800 0.198 0.000 1.155 323 F CA -1.273 56.777 58.000 0.084 0.000 0.916 323 F CB 0.437 39.531 39.000 0.157 0.000 1.294 323 F HN 0.174 nan 8.300 nan 0.000 0.447 324 D N 1.320 122.029 120.400 0.515 0.000 2.175 324 D HA 0.572 5.212 4.640 0.000 0.000 0.248 324 D C -1.516 175.396 176.300 1.019 0.000 1.047 324 D CA 0.307 54.636 54.000 0.549 0.000 0.883 324 D CB 1.577 42.489 40.800 0.187 0.000 1.180 324 D HN 0.592 nan 8.370 nan 0.000 0.438 325 F N 1.867 122.282 119.950 0.776 0.000 2.581 325 F HA 0.480 5.008 4.527 0.000 0.000 0.311 325 F C -1.318 174.470 175.800 -0.019 0.000 1.113 325 F CA -0.921 57.358 58.000 0.465 0.000 0.935 325 F CB 1.454 40.717 39.000 0.439 0.000 1.232 325 F HN 0.176 nan 8.300 nan 0.000 0.445 326 R N 4.182 123.900 120.500 -1.303 0.000 2.575 326 R HA 0.700 5.040 4.340 0.000 0.000 0.293 326 R C -1.762 173.712 176.300 -1.377 0.000 0.983 326 R CA -0.256 54.951 56.100 -1.489 0.000 0.887 326 R CB 2.049 31.116 30.300 -2.055 0.000 1.184 326 R HN 0.904 nan 8.270 nan 0.000 0.445 327 T N 2.305 116.174 114.554 -1.142 0.000 2.786 327 T HA 0.379 4.729 4.350 0.000 0.000 0.316 327 T C -0.781 173.598 174.700 -0.535 0.000 1.503 327 T CA -0.426 61.218 62.100 -0.760 0.000 1.019 327 T CB 1.067 69.606 68.868 -0.548 0.000 1.415 327 T HN 0.525 nan 8.240 nan 0.000 0.496 328 F N -0.059 119.788 119.950 -0.172 0.000 2.619 328 F HA 0.290 4.817 4.527 0.000 0.000 0.281 328 F C 1.214 176.963 175.800 -0.085 0.000 1.065 328 F CA -0.647 57.306 58.000 -0.080 0.000 1.304 328 F CB 0.508 39.514 39.000 0.011 0.000 1.059 328 F HN 0.455 nan 8.300 nan 0.000 0.648 329 D N 2.714 123.112 120.400 -0.003 0.000 2.581 329 D HA -0.056 4.584 4.640 0.000 0.000 0.238 329 D C -2.005 174.222 176.300 -0.122 0.000 1.145 329 D CA -0.865 52.917 54.000 -0.363 0.000 0.866 329 D CB 1.336 41.873 40.800 -0.437 0.000 1.151 329 D HN 0.056 nan 8.370 nan 0.000 0.500 330 P HA 0.060 nan 4.420 nan 0.000 0.231 330 P C -0.218 177.083 177.300 0.003 0.000 1.168 330 P CA 0.458 63.560 63.100 0.005 0.000 0.779 330 P CB 0.435 32.161 31.700 0.043 0.000 0.844 331 E N -0.386 119.794 120.200 -0.033 0.000 2.292 331 E HA 0.580 4.930 4.350 0.000 0.000 0.272 331 E C -0.781 175.795 176.600 -0.040 0.000 0.881 331 E CA -0.896 55.494 56.400 -0.016 0.000 0.754 331 E CB 1.510 31.212 29.700 0.004 0.000 1.201 331 E HN 0.045 nan 8.360 nan 0.000 0.425 332 G N 2.548 111.328 108.800 -0.033 0.000 2.313 332 G HA2 0.260 4.220 3.960 0.000 0.000 0.296 332 G HA3 0.260 4.220 3.960 0.000 0.000 0.296 332 G C -1.663 173.192 174.900 -0.075 0.000 1.356 332 G CA -0.859 44.204 45.100 -0.062 0.000 0.833 332 G HN 0.473 nan 8.290 nan 0.000 0.552 333 I N 1.292 121.793 120.570 -0.114 0.000 2.362 333 I HA 0.256 4.426 4.170 0.000 0.000 0.289 333 I C 0.703 176.708 176.117 -0.186 0.000 0.994 333 I CA -0.692 60.531 61.300 -0.128 0.000 1.158 333 I CB 1.749 39.664 38.000 -0.142 0.000 1.315 333 I HN 0.376 nan 8.210 nan 0.000 0.451 334 L N 7.499 128.601 121.223 -0.202 0.000 2.022 334 L HA 0.167 4.507 4.340 0.000 0.000 0.204 334 L C 0.080 176.790 176.870 -0.267 0.000 1.076 334 L CA 1.650 56.297 54.840 -0.321 0.000 0.749 334 L CB -0.245 41.631 42.059 -0.305 0.000 0.903 334 L HN 0.566 nan 8.230 nan 0.000 0.439 335 L N -4.616 116.523 121.223 -0.141 0.000 2.582 335 L HA 0.532 4.872 4.340 0.000 0.000 0.257 335 L C -1.051 175.809 176.870 -0.017 0.000 0.974 335 L CA -0.877 53.886 54.840 -0.129 0.000 0.851 335 L CB 1.521 43.489 42.059 -0.151 0.000 1.424 335 L HN -0.071 nan 8.230 nan 0.000 0.412 336 F N 1.814 121.650 119.950 -0.190 0.000 2.480 336 F HA 0.955 5.482 4.527 0.000 0.000 0.329 336 F C -0.523 175.217 175.800 -0.100 0.000 1.091 336 F CA -0.211 57.698 58.000 -0.151 0.000 0.972 336 F CB 1.922 40.731 39.000 -0.320 0.000 1.150 336 F HN 1.009 nan 8.300 nan 0.000 0.467 337 A N 3.793 125.939 122.820 -1.123 0.000 2.465 337 A HA 0.819 5.139 4.320 0.000 0.000 0.292 337 A C -0.406 176.653 177.584 -0.875 0.000 1.041 337 A CA 0.115 51.657 52.037 -0.826 0.000 0.718 337 A CB 0.842 19.663 19.000 -0.299 0.000 1.266 337 A HN 1.949 nan 8.150 nan 0.000 0.403 338 G N 0.315 108.702 108.800 -0.688 0.000 2.334 338 G HA2 0.553 4.513 3.960 0.000 0.000 0.249 338 G HA3 0.553 4.513 3.960 0.000 0.000 0.249 338 G C 0.233 175.120 174.900 -0.022 0.000 1.327 338 G CA 0.294 45.229 45.100 -0.275 0.000 0.979 338 G HN 1.666 nan 8.290 nan 0.000 0.471 339 G N -1.438 107.474 108.800 0.186 0.000 3.365 339 G HA2 0.527 4.487 3.960 0.000 0.000 0.185 339 G HA3 0.527 4.487 3.960 0.000 0.000 0.185 339 G C 0.054 175.199 174.900 0.407 0.000 1.565 339 G CA 0.307 45.552 45.100 0.242 0.000 0.984 339 G HN 0.881 nan 8.290 nan 0.000 0.604 340 H N 0.534 119.733 119.070 0.215 0.000 2.582 340 H HA 0.112 4.669 4.556 0.000 0.000 0.345 340 H C 1.638 177.113 175.328 0.246 0.000 1.104 340 H CA -0.007 56.146 56.048 0.176 0.000 1.390 340 H CB 1.090 30.905 29.762 0.089 0.000 1.461 340 H HN 0.555 nan 8.280 nan 0.000 0.551 341 Q N 2.483 122.318 119.800 0.058 0.000 2.165 341 Q HA -0.251 4.089 4.340 0.000 0.000 0.215 341 Q C 0.296 176.161 176.000 -0.224 0.000 1.010 341 Q CA 2.426 58.023 55.803 -0.343 0.000 0.896 341 Q CB -0.063 28.295 28.738 -0.634 0.000 0.956 341 Q HN 0.836 nan 8.270 nan 0.000 0.413 342 D N -0.940 119.196 120.400 -0.441 0.000 2.559 342 D HA 0.093 4.733 4.640 0.000 0.000 0.234 342 D C 0.648 176.920 176.300 -0.046 0.000 1.226 342 D CA 0.090 53.989 54.000 -0.169 0.000 0.830 342 D CB 0.744 41.404 40.800 -0.232 0.000 1.028 342 D HN 0.049 nan 8.370 nan 0.000 0.492 343 S N 0.441 116.181 115.700 0.066 0.000 2.755 343 S HA 0.233 4.703 4.470 0.000 0.000 0.165 343 S C 0.301 174.930 174.600 0.049 0.000 0.723 343 S CA 0.800 59.052 58.200 0.088 0.000 0.867 343 S CB 0.357 63.648 63.200 0.152 0.000 0.740 343 S HN 0.380 nan 8.310 nan 0.000 0.568 344 T N 1.871 116.465 114.554 0.067 0.000 3.237 344 T HA 0.566 4.916 4.350 0.000 0.000 0.319 344 T C -1.439 173.216 174.700 -0.075 0.000 1.037 344 T CA -0.711 61.272 62.100 -0.196 0.000 1.048 344 T CB 0.658 69.283 68.868 -0.405 0.000 1.081 344 T HN 0.741 nan 8.240 nan 0.000 0.455 345 W N 4.368 125.597 121.300 -0.117 0.000 2.923 345 W HA 0.741 5.401 4.660 0.000 0.000 0.373 345 W C -2.017 174.507 176.519 0.008 0.000 1.205 345 W CA -1.540 55.759 57.345 -0.077 0.000 1.180 345 W CB 0.584 30.175 29.460 0.218 0.000 1.477 345 W HN 0.889 nan 8.180 nan 0.000 0.581 346 I N -0.184 120.591 120.570 0.341 0.000 2.865 346 I HA 0.831 5.001 4.170 0.000 0.000 0.302 346 I C -1.769 174.647 176.117 0.498 0.000 1.140 346 I CA -1.197 60.286 61.300 0.304 0.000 1.021 346 I CB 2.145 40.231 38.000 0.143 0.000 1.233 346 I HN 0.160 nan 8.210 nan 0.000 0.427 347 V N 4.990 125.190 119.914 0.478 0.000 2.686 347 V HA 0.460 4.580 4.120 0.000 0.000 0.306 347 V C -0.847 175.374 176.094 0.211 0.000 1.065 347 V CA -0.529 61.994 62.300 0.371 0.000 0.894 347 V CB 2.040 34.138 31.823 0.460 0.000 1.004 347 V HN 0.668 nan 8.190 nan 0.000 0.424 348 L N 5.039 126.340 121.223 0.129 0.000 2.280 348 L HA 0.945 5.285 4.340 0.000 0.000 0.287 348 L C 0.012 176.909 176.870 0.045 0.000 1.023 348 L CA 0.368 55.264 54.840 0.094 0.000 0.819 348 L CB 1.030 43.155 42.059 0.110 0.000 1.212 348 L HN 0.835 nan 8.230 nan 0.000 0.420 349 A N 4.387 127.233 122.820 0.043 0.000 2.530 349 A HA 0.816 5.136 4.320 0.000 0.000 0.288 349 A C -1.930 175.662 177.584 0.014 0.000 1.172 349 A CA -0.656 51.384 52.037 0.006 0.000 0.733 349 A CB 1.345 20.355 19.000 0.017 0.000 1.320 349 A HN 0.564 nan 8.150 nan 0.000 0.419 350 L N 0.947 122.172 121.223 0.002 0.000 2.305 350 L HA 0.677 5.017 4.340 0.000 0.000 0.284 350 L C 0.049 176.935 176.870 0.027 0.000 1.013 350 L CA 0.051 54.909 54.840 0.030 0.000 0.819 350 L CB 1.062 43.152 42.059 0.052 0.000 1.227 350 L HN 0.723 nan 8.230 nan 0.000 0.417 351 R N 4.292 124.814 120.500 0.037 0.000 2.515 351 R HA 0.610 4.950 4.340 0.000 0.000 0.291 351 R C -0.056 176.269 176.300 0.040 0.000 1.046 351 R CA 0.297 56.418 56.100 0.035 0.000 0.914 351 R CB 1.448 31.770 30.300 0.037 0.000 1.191 351 R HN 0.794 nan 8.270 nan 0.000 0.435 352 A N 2.621 125.465 122.820 0.041 0.000 2.945 352 A HA -0.160 4.161 4.320 0.000 0.000 0.251 352 A C 1.024 178.636 177.584 0.047 0.000 1.355 352 A CA 1.472 53.535 52.037 0.044 0.000 0.905 352 A CB -2.132 16.893 19.000 0.042 0.000 1.104 352 A HN 1.946 nan 8.150 nan 0.000 0.733 353 G N -2.370 106.457 108.800 0.047 0.000 2.162 353 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 353 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 353 G C 0.159 175.091 174.900 0.054 0.000 0.976 353 G CA 1.264 46.393 45.100 0.049 0.000 0.655 353 G HN 1.295 nan 8.290 nan 0.000 0.533 354 R N -0.998 119.535 120.500 0.056 0.000 2.873 354 R HA 0.696 5.036 4.340 0.000 0.000 0.264 354 R C 0.276 176.615 176.300 0.064 0.000 1.026 354 R CA -1.096 55.041 56.100 0.062 0.000 1.002 354 R CB 1.135 31.469 30.300 0.056 0.000 1.174 354 R HN 0.126 nan 8.270 nan 0.000 0.488 355 L N 1.595 122.859 121.223 0.068 0.000 2.367 355 L HA 0.217 4.557 4.340 0.000 0.000 0.275 355 L C 0.318 177.222 176.870 0.056 0.000 1.129 355 L CA 0.366 55.245 54.840 0.066 0.000 0.839 355 L CB 0.525 42.628 42.059 0.072 0.000 1.133 355 L HN 0.559 nan 8.230 nan 0.000 0.453 356 E N 3.519 123.752 120.200 0.055 0.000 2.238 356 E HA 0.503 4.853 4.350 0.000 0.000 0.267 356 E C -1.677 174.964 176.600 0.068 0.000 0.887 356 E CA -0.900 55.534 56.400 0.057 0.000 0.769 356 E CB 2.309 32.043 29.700 0.057 0.000 1.187 356 E HN 0.360 nan 8.360 nan 0.000 0.416 357 L N 3.671 124.934 121.223 0.067 0.000 2.372 357 L HA 0.353 4.693 4.340 0.000 0.000 0.274 357 L C -1.307 175.611 176.870 0.080 0.000 0.988 357 L CA -0.139 54.749 54.840 0.079 0.000 0.833 357 L CB 1.597 43.691 42.059 0.057 0.000 1.236 357 L HN 0.549 nan 8.230 nan 0.000 0.410 358 Q N 4.769 124.647 119.800 0.130 0.000 2.282 358 Q HA 0.678 5.018 4.340 0.000 0.000 0.260 358 Q C -1.538 174.448 176.000 -0.023 0.000 0.964 358 Q CA -0.873 54.993 55.803 0.105 0.000 0.880 358 Q CB 2.432 31.324 28.738 0.257 0.000 1.286 358 Q HN 0.439 nan 8.270 nan 0.000 0.445 359 L N 1.940 123.069 121.223 -0.157 0.000 2.386 359 L HA 0.583 4.924 4.340 0.000 0.000 0.271 359 L C -0.591 176.039 176.870 -0.400 0.000 0.993 359 L CA -0.411 54.283 54.840 -0.243 0.000 0.819 359 L CB 1.861 43.866 42.059 -0.090 0.000 1.294 359 L HN 0.502 nan 8.230 nan 0.000 0.414 360 R N 1.720 121.858 120.500 -0.603 0.000 2.500 360 R HA 0.466 4.806 4.340 0.000 0.000 0.299 360 R C -1.772 174.386 176.300 -0.238 0.000 1.038 360 R CA -0.473 55.327 56.100 -0.500 0.000 0.903 360 R CB 0.859 30.653 30.300 -0.844 0.000 1.177 360 R HN 0.517 nan 8.270 nan 0.000 0.455 361 Y N 4.173 124.327 120.300 -0.244 0.000 2.638 361 Y HA 0.359 4.910 4.550 0.000 0.000 0.367 361 Y C -0.575 175.274 175.900 -0.084 0.000 1.001 361 Y CA -1.007 57.011 58.100 -0.137 0.000 1.133 361 Y CB 0.703 39.103 38.460 -0.101 0.000 1.199 361 Y HN 0.666 nan 8.280 nan 0.000 0.642 362 N N 1.217 119.909 118.700 -0.013 0.000 2.606 362 N HA -0.153 4.587 4.740 0.000 0.000 0.274 362 N C 1.031 176.542 175.510 0.002 0.000 1.242 362 N CA 1.014 54.066 53.050 0.002 0.000 0.648 362 N CB -0.891 37.610 38.487 0.023 0.000 0.904 362 N HN 0.876 nan 8.380 nan 0.000 0.550 363 G N -0.871 107.922 108.800 -0.012 0.000 2.562 363 G HA2 -0.414 3.547 3.960 0.000 0.000 0.241 363 G HA3 -0.414 3.547 3.960 0.000 0.000 0.241 363 G C 0.289 175.179 174.900 -0.016 0.000 1.120 363 G CA 0.574 45.668 45.100 -0.011 0.000 0.673 363 G HN 0.820 nan 8.290 nan 0.000 0.519 364 V N 3.207 123.113 119.914 -0.013 0.000 2.393 364 V HA 0.473 4.593 4.120 0.000 0.000 0.257 364 V C 1.560 177.628 176.094 -0.044 0.000 1.040 364 V CA 0.340 62.628 62.300 -0.020 0.000 1.097 364 V CB 0.083 31.900 31.823 -0.010 0.000 1.101 364 V HN 0.775 nan 8.190 nan 0.000 0.479 365 G N 5.020 113.796 108.800 -0.041 0.000 2.634 365 G HA2 0.590 4.550 3.960 0.000 0.000 0.255 365 G HA3 0.590 4.550 3.960 0.000 0.000 0.255 365 G C -0.237 174.630 174.900 -0.055 0.000 1.205 365 G CA -0.420 44.648 45.100 -0.054 0.000 0.884 365 G HN 0.638 nan 8.290 nan 0.000 0.549 366 R N -1.675 118.790 120.500 -0.058 0.000 2.833 366 R HA 0.405 4.745 4.340 0.000 0.000 0.259 366 R C -2.288 173.995 176.300 -0.029 0.000 1.047 366 R CA -0.620 55.452 56.100 -0.048 0.000 0.916 366 R CB 2.064 32.318 30.300 -0.077 0.000 1.259 366 R HN 0.728 nan 8.270 nan 0.000 0.482 367 V N 1.896 121.804 119.914 -0.009 0.000 2.817 367 V HA 0.700 4.821 4.120 0.000 0.000 0.303 367 V C -1.473 174.628 176.094 0.012 0.000 1.151 367 V CA -0.046 62.263 62.300 0.015 0.000 0.929 367 V CB 2.480 34.327 31.823 0.039 0.000 1.030 367 V HN 0.832 nan 8.190 nan 0.000 0.427 368 T N 4.320 118.885 114.554 0.017 0.000 2.916 368 T HA 0.764 5.114 4.350 0.000 0.000 0.292 368 T C -1.005 173.711 174.700 0.028 0.000 1.055 368 T CA -0.535 61.574 62.100 0.015 0.000 1.009 368 T CB 1.721 70.591 68.868 0.005 0.000 1.118 368 T HN 0.982 nan 8.240 nan 0.000 0.497 369 S N 0.814 116.530 115.700 0.026 0.000 2.566 369 S HA 0.781 5.251 4.470 0.000 0.000 0.273 369 S C -0.916 173.703 174.600 0.031 0.000 1.157 369 S CA -0.358 57.862 58.200 0.033 0.000 0.938 369 S CB 1.559 64.781 63.200 0.036 0.000 1.087 369 S HN 0.834 nan 8.310 nan 0.000 0.474 370 S N 3.004 118.726 115.700 0.037 0.000 2.862 370 S HA 0.855 5.325 4.470 0.000 0.000 0.300 370 S C 0.190 174.817 174.600 0.045 0.000 1.240 370 S CA 0.718 58.940 58.200 0.036 0.000 1.025 370 S CB 0.400 63.617 63.200 0.029 0.000 1.340 370 S HN 2.566 nan 8.310 nan 0.000 0.544 371 G N 1.421 110.248 108.800 0.044 0.000 2.741 371 G HA2 -0.031 3.929 3.960 0.000 0.000 0.222 371 G HA3 -0.031 3.929 3.960 0.000 0.000 0.222 371 G C -2.840 172.098 174.900 0.063 0.000 1.364 371 G CA -0.158 44.974 45.100 0.054 0.000 0.866 371 G HN 0.799 nan 8.290 nan 0.000 0.555 372 P HA 0.611 nan 4.420 nan 0.000 0.306 372 P C 0.017 177.380 177.300 0.105 0.000 1.309 372 P CA -0.526 62.630 63.100 0.093 0.000 0.759 372 P CB 0.757 32.523 31.700 0.111 0.000 1.314 373 V N 1.022 121.013 119.914 0.129 0.000 2.686 373 V HA -0.004 4.116 4.120 0.000 0.000 0.295 373 V C 1.564 177.715 176.094 0.094 0.000 1.055 373 V CA 0.230 62.602 62.300 0.119 0.000 1.050 373 V CB 0.475 32.388 31.823 0.150 0.000 0.984 373 V HN 0.373 nan 8.190 nan 0.000 0.482 374 I N 3.138 123.686 120.570 -0.036 0.000 3.883 374 I HA 0.047 4.217 4.170 0.000 0.000 0.305 374 I C 1.448 177.244 176.117 -0.535 0.000 1.247 374 I CA 0.698 61.868 61.300 -0.216 0.000 1.350 374 I CB -0.677 37.352 38.000 0.049 0.000 1.194 374 I HN 0.798 nan 8.210 nan 0.000 0.441 375 N N 2.697 121.255 118.700 -0.237 0.000 2.683 375 N HA -0.065 4.675 4.740 0.000 0.000 0.256 375 N C 1.016 176.510 175.510 -0.028 0.000 1.270 375 N CA -0.078 52.875 53.050 -0.162 0.000 0.954 375 N CB -0.502 37.994 38.487 0.016 0.000 1.289 375 N HN 0.549 nan 8.380 nan 0.000 0.508 376 H N -2.124 116.970 119.070 0.041 0.000 2.539 376 H HA 0.246 4.802 4.556 0.000 0.000 0.269 376 H C 1.291 176.658 175.328 0.065 0.000 0.980 376 H CA 0.127 56.239 56.048 0.107 0.000 1.152 376 H CB 0.288 30.084 29.762 0.056 0.000 1.407 376 H HN 0.451 nan 8.280 nan 0.000 0.564 377 G N 1.236 109.908 108.800 -0.214 0.000 2.205 377 G HA2 -0.301 3.659 3.960 0.000 0.000 0.261 377 G HA3 -0.301 3.659 3.960 0.000 0.000 0.261 377 G C 0.228 174.911 174.900 -0.361 0.000 0.980 377 G CA 0.466 45.109 45.100 -0.761 0.000 0.632 377 G HN 0.368 nan 8.290 nan 0.000 0.533 378 M N -0.672 118.972 119.600 0.073 0.000 2.478 378 M HA 0.558 5.038 4.480 0.000 0.000 0.327 378 M C 0.340 176.636 176.300 -0.008 0.000 1.187 378 M CA -0.850 54.461 55.300 0.018 0.000 1.022 378 M CB 1.015 33.609 32.600 -0.011 0.000 1.629 378 M HN 0.172 nan 8.290 nan 0.000 0.461 379 W N 2.060 123.375 121.300 0.024 0.000 2.112 379 W HA 0.245 4.905 4.660 0.000 0.000 0.349 379 W C 0.356 176.934 176.519 0.098 0.000 1.289 379 W CA 0.400 57.764 57.345 0.032 0.000 1.256 379 W CB 0.469 29.943 29.460 0.023 0.000 1.148 379 W HN 0.510 nan 8.180 nan 0.000 0.590 380 Q N -0.584 119.504 119.800 0.479 0.000 2.841 380 Q HA 0.503 4.843 4.340 0.000 0.000 0.309 380 Q C -1.593 174.599 176.000 0.320 0.000 0.868 380 Q CA -1.108 54.894 55.803 0.332 0.000 0.760 380 Q CB 1.725 30.650 28.738 0.310 0.000 1.454 380 Q HN 0.236 nan 8.270 nan 0.000 0.449 381 T N 1.200 115.872 114.554 0.196 0.000 2.809 381 T HA 0.666 5.016 4.350 0.000 0.000 0.284 381 T C -0.749 173.962 174.700 0.018 0.000 0.992 381 T CA -0.393 61.768 62.100 0.102 0.000 0.957 381 T CB 0.495 69.382 68.868 0.032 0.000 0.942 381 T HN 0.383 nan 8.240 nan 0.000 0.439 382 I N 2.863 123.349 120.570 -0.140 0.000 2.646 382 I HA 0.683 4.853 4.170 0.000 0.000 0.299 382 I C -0.145 175.635 176.117 -0.561 0.000 1.036 382 I CA -0.715 60.438 61.300 -0.246 0.000 1.074 382 I CB 2.215 40.171 38.000 -0.073 0.000 1.258 382 I HN 0.688 nan 8.210 nan 0.000 0.430 383 S N 3.863 119.386 115.700 -0.294 0.000 2.535 383 S HA 0.750 5.221 4.470 0.000 0.000 0.272 383 S C -1.156 173.402 174.600 -0.070 0.000 1.149 383 S CA -0.799 57.259 58.200 -0.236 0.000 0.888 383 S CB 1.618 64.712 63.200 -0.176 0.000 1.110 383 S HN 0.291 nan 8.310 nan 0.000 0.463 384 V N 1.787 121.703 119.914 0.002 0.000 2.628 384 V HA 0.903 5.024 4.120 0.000 0.000 0.306 384 V C -0.309 175.815 176.094 0.050 0.000 1.045 384 V CA -0.622 61.707 62.300 0.049 0.000 0.905 384 V CB 1.069 32.953 31.823 0.102 0.000 0.997 384 V HN 1.157 nan 8.190 nan 0.000 0.436 385 E N 1.642 121.865 120.200 0.039 0.000 2.407 385 E HA 0.464 4.814 4.350 0.000 0.000 0.279 385 E C -1.138 175.481 176.600 0.032 0.000 1.012 385 E CA -0.880 55.540 56.400 0.033 0.000 0.800 385 E CB 2.009 31.716 29.700 0.011 0.000 1.276 385 E HN 0.575 nan 8.360 nan 0.000 0.452 386 E N 1.544 121.763 120.200 0.031 0.000 2.336 386 E HA 0.203 4.554 4.350 0.000 0.000 0.214 386 E C -0.032 176.574 176.600 0.009 0.000 1.144 386 E CA -0.253 56.166 56.400 0.031 0.000 1.294 386 E CB 0.156 29.886 29.700 0.049 0.000 1.263 386 E HN 0.343 nan 8.360 nan 0.000 0.439 387 L N 1.311 122.534 121.223 0.000 0.000 2.593 387 L HA -0.140 4.200 4.340 0.000 0.000 0.287 387 L C 1.033 177.897 176.870 -0.009 0.000 1.243 387 L CA 0.479 55.313 54.840 -0.009 0.000 0.890 387 L CB 0.040 42.092 42.059 -0.011 0.000 1.134 387 L HN 0.431 nan 8.230 nan 0.000 0.502 388 A N 2.724 125.536 122.820 -0.013 0.000 5.695 388 A HA -0.340 3.980 4.320 0.000 0.000 0.297 388 A C 1.210 178.789 177.584 -0.009 0.000 1.947 388 A CA 1.626 53.655 52.037 -0.013 0.000 0.717 388 A CB -1.126 17.865 19.000 -0.014 0.000 1.252 388 A HN 0.990 nan 8.150 nan 0.000 0.378 389 R N 0.266 120.760 120.500 -0.011 0.000 2.466 389 R HA 0.409 4.749 4.340 0.000 0.000 0.279 389 R C 0.381 176.667 176.300 -0.024 0.000 0.976 389 R CA 1.011 57.105 56.100 -0.010 0.000 1.081 389 R CB -0.811 29.481 30.300 -0.012 0.000 1.215 389 R HN 0.762 nan 8.270 nan 0.000 0.546 390 N N -0.836 117.851 118.700 -0.022 0.000 2.813 390 N HA 0.586 5.326 4.740 0.000 0.000 0.320 390 N C -1.205 174.294 175.510 -0.018 0.000 1.315 390 N CA -0.726 52.304 53.050 -0.033 0.000 0.871 390 N CB 1.401 39.871 38.487 -0.028 0.000 1.241 390 N HN 0.200 nan 8.380 nan 0.000 0.602 391 L N 0.902 122.112 121.223 -0.020 0.000 2.404 391 L HA 0.441 4.781 4.340 0.000 0.000 0.272 391 L C -1.436 175.435 176.870 0.002 0.000 0.980 391 L CA -0.579 54.262 54.840 0.003 0.000 0.836 391 L CB 1.564 43.625 42.059 0.003 0.000 1.238 391 L HN 0.130 nan 8.230 nan 0.000 0.408 392 V N 5.709 125.628 119.914 0.008 0.000 2.435 392 V HA 0.505 4.625 4.120 0.000 0.000 0.290 392 V C -0.024 176.076 176.094 0.010 0.000 1.030 392 V CA -0.414 61.889 62.300 0.004 0.000 0.881 392 V CB 1.898 33.720 31.823 -0.002 0.000 0.983 392 V HN 0.523 nan 8.190 nan 0.000 0.445 393 I N 4.755 125.331 120.570 0.011 0.000 2.433 393 I HA 0.532 4.702 4.170 0.000 0.000 0.292 393 I C -0.264 175.858 176.117 0.008 0.000 1.001 393 I CA -0.537 60.771 61.300 0.014 0.000 1.119 393 I CB 1.821 39.838 38.000 0.028 0.000 1.289 393 I HN 0.531 nan 8.210 nan 0.000 0.438 394 K N 5.262 125.659 120.400 -0.005 0.000 2.375 394 K HA 0.747 5.067 4.320 0.000 0.000 0.249 394 K C -1.489 175.111 176.600 -0.000 0.000 0.942 394 K CA -0.858 55.426 56.287 -0.004 0.000 0.806 394 K CB 3.153 35.643 32.500 -0.018 0.000 1.227 394 K HN 0.210 nan 8.250 nan 0.000 0.430 395 V N 3.042 122.971 119.914 0.024 0.000 2.407 395 V HA 0.226 4.346 4.120 0.000 0.000 0.291 395 V C -0.527 175.595 176.094 0.047 0.000 1.018 395 V CA -1.032 61.299 62.300 0.052 0.000 0.842 395 V CB 1.035 32.909 31.823 0.085 0.000 0.996 395 V HN 0.865 nan 8.190 nan 0.000 0.426 396 N N 4.038 122.764 118.700 0.044 0.000 2.726 396 N HA -0.185 4.555 4.740 0.000 0.000 0.253 396 N C 0.716 176.234 175.510 0.012 0.000 1.059 396 N CA 0.770 53.842 53.050 0.035 0.000 0.701 396 N CB -0.781 37.736 38.487 0.049 0.000 0.899 396 N HN 0.900 nan 8.380 nan 0.000 0.548 397 R N -2.546 117.951 120.500 -0.005 0.000 3.989 397 R HA -0.230 4.110 4.340 0.000 0.000 0.335 397 R C -0.353 175.943 176.300 -0.007 0.000 1.223 397 R CA 1.775 57.867 56.100 -0.014 0.000 0.962 397 R CB -1.173 29.118 30.300 -0.016 0.000 1.393 397 R HN 0.530 nan 8.270 nan 0.000 0.554 398 D N -0.635 119.767 120.400 0.003 0.000 2.375 398 D HA 0.626 5.266 4.640 0.000 0.000 0.247 398 D C -0.333 175.972 176.300 0.009 0.000 1.061 398 D CA -0.121 53.883 54.000 0.006 0.000 0.834 398 D CB 1.294 42.102 40.800 0.013 0.000 1.247 398 D HN 0.221 nan 8.370 nan 0.000 0.489 399 A N 2.030 124.853 122.820 0.005 0.000 2.425 399 A HA 0.418 4.738 4.320 0.000 0.000 0.249 399 A C 1.142 178.734 177.584 0.014 0.000 1.084 399 A CA -0.007 52.034 52.037 0.007 0.000 0.781 399 A CB 0.479 19.480 19.000 0.002 0.000 1.019 399 A HN 0.569 nan 8.150 nan 0.000 0.490 400 V N -0.986 118.939 119.914 0.017 0.000 3.350 400 V HA 0.441 4.561 4.120 0.000 0.000 0.246 400 V C 0.414 176.519 176.094 0.019 0.000 1.363 400 V CA 0.131 62.445 62.300 0.023 0.000 1.162 400 V CB -0.627 31.216 31.823 0.035 0.000 0.947 400 V HN 0.671 nan 8.190 nan 0.000 0.454 401 M N 1.425 121.035 119.600 0.016 0.000 2.326 401 M HA 0.534 5.015 4.480 0.000 0.000 0.292 401 M C -1.197 175.105 176.300 0.004 0.000 1.081 401 M CA -0.204 55.102 55.300 0.011 0.000 0.919 401 M CB 3.054 35.664 32.600 0.016 0.000 1.634 401 M HN 0.112 nan 8.290 nan 0.000 0.451 402 K N 3.983 124.381 120.400 -0.004 0.000 2.559 402 K HA 0.622 4.943 4.320 0.000 0.000 0.249 402 K C -1.947 174.639 176.600 -0.022 0.000 0.958 402 K CA -0.490 55.791 56.287 -0.011 0.000 0.901 402 K CB 1.082 33.575 32.500 -0.011 0.000 1.124 402 K HN 0.587 nan 8.250 nan 0.000 0.437 403 I N 2.930 123.481 120.570 -0.032 0.000 2.441 403 I HA 0.344 4.514 4.170 0.000 0.000 0.295 403 I C 0.034 176.104 176.117 -0.079 0.000 0.994 403 I CA -0.550 60.717 61.300 -0.056 0.000 1.144 403 I CB 1.870 39.831 38.000 -0.066 0.000 1.314 403 I HN 0.573 nan 8.210 nan 0.000 0.445 404 A N 5.976 128.740 122.820 -0.092 0.000 2.366 404 A HA 0.703 5.023 4.320 0.000 0.000 0.272 404 A C -0.114 177.359 177.584 -0.185 0.000 1.135 404 A CA -0.349 51.624 52.037 -0.107 0.000 0.804 404 A CB 0.356 19.306 19.000 -0.082 0.000 1.064 404 A HN 0.791 nan 8.150 nan 0.000 0.499 405 V N -0.887 118.900 119.914 -0.212 0.000 3.046 405 V HA 0.934 5.054 4.120 0.000 0.000 0.316 405 V C 0.036 176.005 176.094 -0.210 0.000 1.104 405 V CA -0.360 61.703 62.300 -0.395 0.000 1.006 405 V CB 1.844 33.332 31.823 -0.559 0.000 1.058 405 V HN 1.578 nan 8.190 nan 0.000 0.440 406 A N 1.416 124.123 122.820 -0.188 0.000 3.105 406 A HA 0.967 5.287 4.320 0.000 0.000 0.336 406 A C 0.384 178.050 177.584 0.137 0.000 1.042 406 A CA 0.230 52.261 52.037 -0.009 0.000 0.851 406 A CB -0.361 18.630 19.000 -0.015 0.000 1.068 406 A HN 2.534 nan 8.150 nan 0.000 0.477 407 G N 0.144 109.057 108.800 0.189 0.000 2.361 407 G HA2 0.340 4.300 3.960 0.000 0.000 0.305 407 G HA3 0.340 4.300 3.960 0.000 0.000 0.305 407 G C -2.044 173.011 174.900 0.259 0.000 1.367 407 G CA -0.855 44.383 45.100 0.230 0.000 0.951 407 G HN 0.254 nan 8.290 nan 0.000 0.615 408 D N 0.094 120.591 120.400 0.161 0.000 2.252 408 D HA 0.429 5.070 4.640 0.000 0.000 0.245 408 D C 1.408 177.758 176.300 0.083 0.000 1.009 408 D CA -0.648 53.436 54.000 0.139 0.000 0.870 408 D CB 2.524 43.392 40.800 0.113 0.000 1.251 408 D HN 0.229 nan 8.370 nan 0.000 0.460 409 L N 0.394 121.673 121.223 0.093 0.000 2.056 409 L HA -0.046 4.294 4.340 0.000 0.000 0.207 409 L C 0.956 177.862 176.870 0.059 0.000 1.078 409 L CA 0.942 55.782 54.840 0.000 0.000 0.749 409 L CB -0.163 41.899 42.059 0.004 0.000 0.901 409 L HN 0.292 nan 8.230 nan 0.000 0.433 410 F N 1.024 120.991 119.950 0.027 0.000 2.543 410 F HA 0.048 4.575 4.527 0.000 0.000 0.375 410 F C 0.752 176.663 175.800 0.184 0.000 1.075 410 F CA 0.286 58.349 58.000 0.105 0.000 1.225 410 F CB 0.249 39.291 39.000 0.070 0.000 1.099 410 F HN 0.044 nan 8.300 nan 0.000 0.561 411 Q N 5.276 125.273 119.800 0.329 0.000 2.309 411 Q HA 0.360 4.700 4.340 0.000 0.000 0.264 411 Q C -2.491 173.701 176.000 0.320 0.000 1.008 411 Q CA -2.368 53.604 55.803 0.281 0.000 0.853 411 Q CB 1.799 30.624 28.738 0.144 0.000 1.314 411 Q HN 0.257 nan 8.270 nan 0.000 0.448 412 P HA 0.215 nan 4.420 nan 0.000 0.281 412 P C -0.917 176.392 177.300 0.016 0.000 1.286 412 P CA 0.340 63.406 63.100 -0.057 0.000 0.772 412 P CB 0.349 31.976 31.700 -0.123 0.000 0.862 413 E N 3.270 123.524 120.200 0.090 0.000 2.302 413 E HA 0.364 4.714 4.350 0.000 0.000 0.263 413 E C -0.125 176.550 176.600 0.125 0.000 0.897 413 E CA -0.933 55.482 56.400 0.024 0.000 0.809 413 E CB 0.657 30.211 29.700 -0.243 0.000 1.270 413 E HN 0.404 nan 8.360 nan 0.000 0.410 414 R N 0.856 121.374 120.500 0.030 0.000 3.152 414 R HA -0.183 4.158 4.340 0.000 0.000 0.252 414 R C 1.158 177.472 176.300 0.022 0.000 0.930 414 R CA 1.002 57.122 56.100 0.033 0.000 0.642 414 R CB -1.874 28.457 30.300 0.051 0.000 1.205 414 R HN 2.229 nan 8.270 nan 0.000 0.452 415 G N -0.006 108.771 108.800 -0.040 0.000 2.233 415 G HA2 -0.317 3.643 3.960 0.000 0.000 0.270 415 G HA3 -0.317 3.643 3.960 0.000 0.000 0.270 415 G C 0.124 174.964 174.900 -0.100 0.000 1.011 415 G CA 0.881 45.938 45.100 -0.072 0.000 0.762 415 G HN 0.392 nan 8.290 nan 0.000 0.511 416 L N -1.904 119.240 121.223 -0.132 0.000 2.465 416 L HA 0.563 4.904 4.340 0.000 0.000 0.257 416 L C -0.620 176.095 176.870 -0.258 0.000 0.988 416 L CA -1.413 53.326 54.840 -0.168 0.000 0.827 416 L CB 1.760 43.724 42.059 -0.159 0.000 1.397 416 L HN 0.055 nan 8.230 nan 0.000 0.410 417 Y N 0.856 121.133 120.300 -0.038 0.000 2.323 417 Y HA 0.481 5.031 4.550 0.000 0.000 0.331 417 Y C 0.226 176.172 175.900 0.077 0.000 1.092 417 Y CA -0.414 57.776 58.100 0.150 0.000 1.150 417 Y CB 1.137 39.724 38.460 0.212 0.000 1.200 417 Y HN 0.356 nan 8.280 nan 0.000 0.472 418 H N 2.697 121.983 119.070 0.360 0.000 2.771 418 H HA 0.755 5.311 4.556 0.000 0.000 0.367 418 H C -1.447 173.797 175.328 -0.140 0.000 1.172 418 H CA -1.200 54.952 56.048 0.173 0.000 1.186 418 H CB 3.006 32.819 29.762 0.083 0.000 1.790 418 H HN 0.561 nan 8.280 nan 0.000 0.556 419 L N 1.742 122.885 121.223 -0.135 0.000 2.787 419 L HA 0.241 4.581 4.340 0.000 0.000 0.260 419 L C -1.741 175.076 176.870 -0.088 0.000 0.921 419 L CA -0.560 54.044 54.840 -0.393 0.000 0.984 419 L CB 1.889 43.120 42.059 -1.380 0.000 1.519 419 L HN 0.543 nan 8.230 nan 0.000 0.452 420 N N 3.918 122.580 118.700 -0.062 0.000 2.466 420 N HA 0.723 5.463 4.740 0.000 0.000 0.294 420 N C -1.578 173.894 175.510 -0.063 0.000 1.129 420 N CA -0.353 52.686 53.050 -0.017 0.000 0.931 420 N CB 2.601 41.136 38.487 0.080 0.000 1.193 420 N HN 0.692 nan 8.380 nan 0.000 0.500 421 L N 0.871 122.052 121.223 -0.071 0.000 2.528 421 L HA 0.394 4.734 4.340 0.000 0.000 0.267 421 L C -0.784 175.968 176.870 -0.195 0.000 0.961 421 L CA -0.428 54.332 54.840 -0.134 0.000 0.866 421 L CB 1.576 43.603 42.059 -0.053 0.000 1.248 421 L HN 0.616 nan 8.230 nan 0.000 0.404 422 T N 1.474 115.957 114.554 -0.119 0.000 2.885 422 T HA 0.781 5.132 4.350 0.000 0.000 0.285 422 T C -0.527 173.997 174.700 -0.294 0.000 1.019 422 T CA -0.755 61.223 62.100 -0.203 0.000 1.010 422 T CB 2.004 70.783 68.868 -0.148 0.000 1.022 422 T HN 0.262 nan 8.240 nan 0.000 0.466 423 V N 1.564 121.261 119.914 -0.361 0.000 2.513 423 V HA 0.701 4.821 4.120 0.000 0.000 0.299 423 V C 1.236 177.142 176.094 -0.314 0.000 1.035 423 V CA -0.084 61.984 62.300 -0.387 0.000 0.889 423 V CB 0.895 32.435 31.823 -0.472 0.000 0.988 423 V HN 1.481 nan 8.190 nan 0.000 0.440 424 G N 2.832 111.453 108.800 -0.298 0.000 2.323 424 G HA2 0.226 4.186 3.960 0.000 0.000 0.292 424 G HA3 0.226 4.186 3.960 0.000 0.000 0.292 424 G C 0.487 175.232 174.900 -0.258 0.000 1.040 424 G CA 0.542 45.482 45.100 -0.268 0.000 0.942 424 G HN 2.018 nan 8.290 nan 0.000 0.506 425 G N -1.282 107.364 108.800 -0.257 0.000 2.336 425 G HA2 0.578 4.538 3.960 0.000 0.000 0.300 425 G HA3 0.578 4.538 3.960 0.000 0.000 0.300 425 G C -0.553 174.142 174.900 -0.342 0.000 1.375 425 G CA -0.215 44.714 45.100 -0.285 0.000 0.885 425 G HN 1.552 nan 8.290 nan 0.000 0.599 426 I N -2.229 118.062 120.570 -0.465 0.000 2.957 426 I HA 0.751 4.922 4.170 0.000 0.000 0.310 426 I C -2.155 173.467 176.117 -0.825 0.000 1.063 426 I CA -2.922 57.913 61.300 -0.774 0.000 1.033 426 I CB 2.444 39.789 38.000 -1.091 0.000 1.230 426 I HN 0.251 nan 8.210 nan 0.000 0.447 427 P HA 0.072 nan 4.420 nan 0.000 0.233 427 P C -0.542 176.450 177.300 -0.513 0.000 1.167 427 P CA 0.996 63.650 63.100 -0.743 0.000 0.770 427 P CB -0.108 31.131 31.700 -0.769 0.000 0.837 428 F N -3.256 116.431 119.950 -0.439 0.000 2.876 428 F HA 0.611 5.138 4.527 0.000 0.000 0.358 428 F C 0.009 175.676 175.800 -0.221 0.000 1.209 428 F CA -2.265 55.562 58.000 -0.288 0.000 1.051 428 F CB -0.147 38.674 39.000 -0.299 0.000 1.474 428 F HN -0.390 nan 8.300 nan 0.000 0.521 429 H N 1.211 120.387 119.070 0.176 0.000 2.580 429 H HA 0.239 4.795 4.556 0.000 0.000 0.322 429 H C 1.252 176.630 175.328 0.083 0.000 1.082 429 H CA -0.096 55.981 56.048 0.048 0.000 1.383 429 H CB 1.213 30.970 29.762 -0.008 0.000 1.450 429 H HN 0.634 nan 8.280 nan 0.000 0.505 430 E N 4.342 124.265 120.200 -0.460 0.000 2.233 430 E HA -0.292 4.058 4.350 0.000 0.000 0.199 430 E C 1.064 177.639 176.600 -0.042 0.000 1.004 430 E CA 1.297 57.565 56.400 -0.219 0.000 0.819 430 E CB -0.147 29.382 29.700 -0.285 0.000 0.738 430 E HN 0.638 nan 8.360 nan 0.000 0.478 431 K N 0.315 120.775 120.400 0.101 0.000 2.360 431 K HA -0.104 4.216 4.320 0.000 0.000 0.201 431 K C 0.658 177.306 176.600 0.079 0.000 1.046 431 K CA 1.232 57.627 56.287 0.180 0.000 0.945 431 K CB 0.097 32.783 32.500 0.311 0.000 0.750 431 K HN 0.102 nan 8.250 nan 0.000 0.464 432 D N 0.200 120.616 120.400 0.026 0.000 2.340 432 D HA 0.073 4.713 4.640 0.000 0.000 0.217 432 D C 1.096 177.331 176.300 -0.108 0.000 1.081 432 D CA 0.063 53.993 54.000 -0.118 0.000 0.842 432 D CB 0.284 40.887 40.800 -0.328 0.000 0.934 432 D HN 0.085 nan 8.370 nan 0.000 0.511 433 L N -0.285 120.971 121.223 0.055 0.000 2.368 433 L HA -0.040 4.300 4.340 0.000 0.000 0.162 433 L C 1.684 178.721 176.870 0.277 0.000 0.994 433 L CA 0.374 55.353 54.840 0.233 0.000 1.884 433 L CB 0.008 42.200 42.059 0.222 0.000 2.068 433 L HN -0.136 nan 8.230 nan 0.000 0.543 434 V N -2.520 117.560 119.914 0.277 0.000 3.431 434 V HA 0.157 4.277 4.120 0.000 0.000 0.255 434 V C -0.297 175.866 176.094 0.115 0.000 1.403 434 V CA 0.046 62.453 62.300 0.180 0.000 1.101 434 V CB 0.971 32.891 31.823 0.161 0.000 0.891 434 V HN 0.596 nan 8.190 nan 0.000 0.446 435 Q N 0.518 120.391 119.800 0.122 0.000 2.526 435 Q HA 0.420 4.760 4.340 0.000 0.000 0.238 435 Q C -2.966 173.082 176.000 0.080 0.000 0.866 435 Q CA -1.404 54.449 55.803 0.083 0.000 0.801 435 Q CB 2.514 31.296 28.738 0.074 0.000 1.380 435 Q HN 0.158 nan 8.270 nan 0.000 0.446 436 P HA 0.114 nan 4.420 nan 0.000 0.269 436 P C -0.887 176.430 177.300 0.028 0.000 1.205 436 P CA 0.183 63.308 63.100 0.041 0.000 0.780 436 P CB 0.526 32.246 31.700 0.034 0.000 0.858 437 I N 0.743 121.313 120.570 -0.001 0.000 2.828 437 I HA 0.239 4.410 4.170 0.000 0.000 0.295 437 I C -1.248 174.840 176.117 -0.048 0.000 1.459 437 I CA -0.912 60.383 61.300 -0.009 0.000 1.015 437 I CB 1.998 40.000 38.000 0.003 0.000 1.345 437 I HN 0.106 nan 8.210 nan 0.000 0.449 438 N N 8.581 127.257 118.700 -0.040 0.000 2.421 438 N HA 0.215 4.956 4.740 0.000 0.000 0.260 438 N C -1.682 173.773 175.510 -0.092 0.000 1.173 438 N CA -1.939 51.069 53.050 -0.069 0.000 0.960 438 N CB 0.921 39.391 38.487 -0.028 0.000 1.273 438 N HN 0.393 nan 8.380 nan 0.000 0.497 439 P HA -0.199 nan 4.420 nan 0.000 0.217 439 P C -0.099 177.107 177.300 -0.156 0.000 1.148 439 P CA 0.879 63.883 63.100 -0.160 0.000 0.834 439 P CB 0.202 31.772 31.700 -0.218 0.000 0.783 440 R N 0.447 120.854 120.500 -0.156 0.000 2.549 440 R HA 0.062 4.402 4.340 0.000 0.000 0.336 440 R C 0.117 176.362 176.300 -0.090 0.000 0.891 440 R CA 0.096 56.117 56.100 -0.131 0.000 1.102 440 R CB -0.582 29.662 30.300 -0.093 0.000 0.899 440 R HN 0.130 nan 8.270 nan 0.000 0.407 441 L N 3.490 124.647 121.223 -0.110 0.000 2.372 441 L HA 0.271 4.611 4.340 0.000 0.000 0.274 441 L C -1.046 175.795 176.870 -0.050 0.000 0.988 441 L CA -0.642 54.152 54.840 -0.077 0.000 0.833 441 L CB 1.814 43.830 42.059 -0.071 0.000 1.236 441 L HN 0.405 nan 8.230 nan 0.000 0.410 442 D N 3.671 124.073 120.400 0.003 0.000 2.522 442 D HA 0.571 5.211 4.640 0.000 0.000 0.218 442 D C -0.055 176.318 176.300 0.122 0.000 1.149 442 D CA 0.228 54.304 54.000 0.126 0.000 0.981 442 D CB 0.256 41.188 40.800 0.220 0.000 1.041 442 D HN 0.770 nan 8.370 nan 0.000 0.518 443 G N 1.010 109.903 108.800 0.154 0.000 2.619 443 G HA2 0.476 4.436 3.960 0.000 0.000 0.296 443 G HA3 0.476 4.436 3.960 0.000 0.000 0.296 443 G C -1.183 173.828 174.900 0.186 0.000 1.334 443 G CA -0.611 44.562 45.100 0.123 0.000 0.934 443 G HN 0.467 nan 8.290 nan 0.000 0.476 444 c N 0.986 119.590 118.600 0.007 0.000 2.399 444 c HA 0.915 5.486 4.570 0.000 0.000 0.348 444 c C 0.047 174.366 174.090 0.382 0.000 1.183 444 c CA -0.497 55.925 56.329 0.157 0.000 2.023 444 c CB 0.758 43.294 42.510 0.045 0.000 2.361 444 c HN 0.774 nan 8.230 nan 0.000 0.521 445 M N 4.098 124.022 119.600 0.539 0.000 2.501 445 M HA 0.644 5.124 4.480 0.000 0.000 0.293 445 M C -0.889 175.869 176.300 0.763 0.000 1.192 445 M CA -0.369 55.329 55.300 0.663 0.000 0.886 445 M CB 1.902 34.708 32.600 0.344 0.000 1.710 445 M HN 0.944 nan 8.290 nan 0.000 0.457 446 R N 0.394 121.322 120.500 0.712 0.000 2.741 446 R HA 0.552 4.892 4.340 0.000 0.000 0.276 446 R C -1.058 175.310 176.300 0.114 0.000 1.028 446 R CA -0.464 55.859 56.100 0.372 0.000 0.865 446 R CB 0.822 31.089 30.300 -0.056 0.000 1.268 446 R HN 0.635 nan 8.270 nan 0.000 0.475 447 S N -0.591 114.915 115.700 -0.322 0.000 3.682 447 S HA -0.153 4.317 4.470 0.000 0.000 0.354 447 S C -0.372 174.109 174.600 -0.199 0.000 1.034 447 S CA 1.381 59.382 58.200 -0.332 0.000 1.084 447 S CB -2.074 61.003 63.200 -0.206 0.000 0.903 447 S HN 0.546 nan 8.310 nan 0.000 0.470 448 W N 0.684 121.903 121.300 -0.135 0.000 2.213 448 W HA 0.772 5.432 4.660 0.000 0.000 0.356 448 W C 0.085 176.309 176.519 -0.491 0.000 1.273 448 W CA -0.704 56.425 57.345 -0.360 0.000 1.391 448 W CB 0.449 29.613 29.460 -0.493 0.000 1.187 448 W HN 0.246 nan 8.180 nan 0.000 0.649 449 N N 1.615 120.028 118.700 -0.479 0.000 2.655 449 N HA 0.085 4.826 4.740 0.000 0.000 0.277 449 N C -2.371 172.941 175.510 -0.330 0.000 1.177 449 N CA -0.609 52.247 53.050 -0.323 0.000 0.882 449 N CB 0.343 38.722 38.487 -0.180 0.000 1.481 449 N HN 0.738 nan 8.380 nan 0.000 0.547 450 W N 4.929 126.400 121.300 0.285 0.000 2.308 450 W HA 0.458 5.118 4.660 0.000 0.000 0.311 450 W C 0.781 177.381 176.519 0.135 0.000 1.088 450 W CA -0.837 56.653 57.345 0.242 0.000 1.309 450 W CB 0.704 30.372 29.460 0.346 0.000 1.229 450 W HN 0.367 nan 8.180 nan 0.000 0.427 451 L N 3.941 125.297 121.223 0.220 0.000 3.717 451 L HA -0.393 3.947 4.340 0.000 0.000 0.414 451 L C -0.290 176.597 176.870 0.027 0.000 1.228 451 L CA 0.535 55.392 54.840 0.028 0.000 0.918 451 L CB -2.227 39.709 42.059 -0.205 0.000 1.865 451 L HN 0.711 nan 8.230 nan 0.000 0.922 452 N N -0.481 118.245 118.700 0.043 0.000 2.695 452 N HA 0.126 4.866 4.740 0.000 0.000 0.281 452 N C 0.250 175.788 175.510 0.047 0.000 1.648 452 N CA 1.428 54.489 53.050 0.018 0.000 1.250 452 N CB -0.680 37.801 38.487 -0.010 0.000 0.876 452 N HN 0.961 nan 8.380 nan 0.000 0.473 453 G N 0.942 109.766 108.800 0.040 0.000 2.351 453 G HA2 0.228 4.188 3.960 0.000 0.000 0.296 453 G HA3 0.228 4.188 3.960 0.000 0.000 0.296 453 G C -0.128 174.797 174.900 0.042 0.000 1.685 453 G CA -0.537 44.597 45.100 0.058 0.000 0.936 453 G HN 0.216 nan 8.290 nan 0.000 0.714 454 E N 0.544 120.755 120.200 0.019 0.000 2.481 454 E HA 0.074 4.424 4.350 0.000 0.000 0.198 454 E C 0.334 176.953 176.600 0.033 0.000 1.027 454 E CA -0.196 56.195 56.400 -0.016 0.000 0.900 454 E CB 0.189 29.858 29.700 -0.052 0.000 0.993 454 E HN 0.628 nan 8.360 nan 0.000 0.482 455 D N 2.576 123.022 120.400 0.077 0.000 6.367 455 D HA -0.121 4.519 4.640 0.000 0.000 0.247 455 D C -0.337 176.039 176.300 0.125 0.000 1.439 455 D CA 0.791 54.852 54.000 0.102 0.000 1.334 455 D CB -0.783 40.098 40.800 0.136 0.000 1.501 455 D HN -0.096 nan 8.370 nan 0.000 0.855 456 T N 1.451 116.055 114.554 0.083 0.000 2.866 456 T HA 0.012 4.362 4.350 0.000 0.000 0.241 456 T C 1.380 176.150 174.700 0.117 0.000 1.018 456 T CA 0.501 62.656 62.100 0.092 0.000 1.368 456 T CB 0.033 68.923 68.868 0.036 0.000 1.025 456 T HN 0.299 nan 8.240 nan 0.000 0.575 457 T N 1.773 116.430 114.554 0.171 0.000 3.028 457 T HA 0.251 4.601 4.350 0.000 0.000 0.250 457 T C 2.001 176.799 174.700 0.163 0.000 0.979 457 T CA -0.185 61.999 62.100 0.140 0.000 1.004 457 T CB 0.246 69.190 68.868 0.127 0.000 1.120 457 T HN 0.409 nan 8.240 nan 0.000 0.482 458 I N 1.550 122.275 120.570 0.258 0.000 2.206 458 I HA -0.090 4.080 4.170 0.000 0.000 0.239 458 I C 2.771 179.080 176.117 0.321 0.000 1.078 458 I CA 1.145 62.605 61.300 0.265 0.000 1.367 458 I CB -0.341 37.855 38.000 0.327 0.000 1.078 458 I HN 0.209 nan 8.210 nan 0.000 0.413 459 Q N 1.120 121.189 119.800 0.448 0.000 2.325 459 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 459 Q C 1.837 177.940 176.000 0.171 0.000 0.988 459 Q CA 1.707 57.699 55.803 0.314 0.000 0.887 459 Q CB 0.074 28.888 28.738 0.126 0.000 0.915 459 Q HN 0.559 nan 8.270 nan 0.000 0.440 460 E N -0.684 119.601 120.200 0.142 0.000 2.033 460 E HA -0.129 4.221 4.350 0.000 0.000 0.189 460 E C 2.131 178.779 176.600 0.081 0.000 0.979 460 E CA 1.628 58.082 56.400 0.090 0.000 0.802 460 E CB -0.137 29.607 29.700 0.073 0.000 0.763 460 E HN 0.530 nan 8.360 nan 0.000 0.449 461 T N -0.518 114.086 114.554 0.083 0.000 2.867 461 T HA -0.074 4.276 4.350 0.000 0.000 0.268 461 T C 2.080 176.820 174.700 0.066 0.000 1.057 461 T CA 0.865 63.000 62.100 0.060 0.000 1.136 461 T CB -0.386 68.507 68.868 0.043 0.000 0.874 461 T HN -0.060 nan 8.240 nan 0.000 0.466 462 V N 1.451 121.424 119.914 0.099 0.000 2.913 462 V HA -0.044 4.076 4.120 0.000 0.000 0.260 462 V C 2.748 178.897 176.094 0.093 0.000 1.098 462 V CA 1.630 63.995 62.300 0.108 0.000 1.121 462 V CB -0.732 31.201 31.823 0.183 0.000 0.714 462 V HN 0.552 nan 8.190 nan 0.000 0.487 463 K N 0.238 120.688 120.400 0.083 0.000 2.076 463 K HA -0.075 4.245 4.320 0.000 0.000 0.204 463 K C 1.933 178.561 176.600 0.046 0.000 1.051 463 K CA 1.262 57.586 56.287 0.061 0.000 0.949 463 K CB 0.087 32.618 32.500 0.052 0.000 0.726 463 K HN 0.417 nan 8.250 nan 0.000 0.443 464 V N 1.482 121.421 119.914 0.042 0.000 2.871 464 V HA -0.108 4.012 4.120 0.000 0.000 0.256 464 V C 0.234 176.345 176.094 0.028 0.000 1.082 464 V CA 1.109 63.428 62.300 0.031 0.000 1.105 464 V CB -0.592 31.247 31.823 0.027 0.000 0.713 464 V HN 0.292 nan 8.190 nan 0.000 0.473 465 N N 0.576 119.295 118.700 0.032 0.000 2.936 465 N HA 0.169 4.909 4.740 0.000 0.000 0.243 465 N C 1.224 176.751 175.510 0.027 0.000 1.149 465 N CA 0.349 53.414 53.050 0.024 0.000 0.914 465 N CB 1.188 39.687 38.487 0.019 0.000 1.179 465 N HN 0.334 nan 8.380 nan 0.000 0.502 466 T N -1.022 113.545 114.554 0.023 0.000 2.714 466 T HA -0.342 4.008 4.350 0.000 0.000 0.268 466 T C 1.786 176.487 174.700 0.003 0.000 1.036 466 T CA 1.100 63.211 62.100 0.019 0.000 1.148 466 T CB -0.151 68.728 68.868 0.017 0.000 0.856 466 T HN 0.369 nan 8.240 nan 0.000 0.462 467 R N 0.793 121.294 120.500 0.002 0.000 2.249 467 R HA 0.077 4.417 4.340 0.000 0.000 0.230 467 R C 2.066 178.390 176.300 0.041 0.000 1.121 467 R CA 1.187 57.285 56.100 -0.002 0.000 0.997 467 R CB -0.449 29.848 30.300 -0.005 0.000 0.867 467 R HN 0.544 nan 8.270 nan 0.000 0.465 468 M N -0.737 118.892 119.600 0.049 0.000 2.382 468 M HA 0.102 4.582 4.480 0.000 0.000 0.247 468 M C 0.020 176.388 176.300 0.113 0.000 1.104 468 M CA 0.260 55.613 55.300 0.088 0.000 1.030 468 M CB 0.797 33.428 32.600 0.053 0.000 1.424 468 M HN 0.013 nan 8.290 nan 0.000 0.486 469 Q N -0.201 119.634 119.800 0.059 0.000 2.212 469 Q HA 0.381 4.721 4.340 0.000 0.000 0.238 469 Q C -0.572 175.393 176.000 -0.059 0.000 0.955 469 Q CA -0.652 55.184 55.803 0.056 0.000 0.906 469 Q CB 1.969 30.737 28.738 0.050 0.000 1.215 469 Q HN 0.292 nan 8.270 nan 0.000 0.478 470 c N -0.097 118.484 118.600 -0.031 0.000 2.484 470 c HA 0.498 5.068 4.570 0.000 0.000 0.409 470 c C 0.002 174.039 174.090 -0.089 0.000 1.434 470 c CA -0.933 55.274 56.329 -0.204 0.000 1.913 470 c CB 0.124 42.594 42.510 -0.067 0.000 2.028 470 c HN 0.690 nan 8.230 nan 0.000 0.516 471 F N 1.323 121.200 119.950 -0.122 0.000 2.484 471 F HA 0.089 4.616 4.527 0.000 0.000 0.360 471 F C 1.727 177.516 175.800 -0.017 0.000 1.101 471 F CA -0.176 57.769 58.000 -0.092 0.000 1.251 471 F CB 0.714 39.633 39.000 -0.135 0.000 1.132 471 F HN 0.679 nan 8.300 nan 0.000 0.570 472 S N 1.708 117.534 115.700 0.210 0.000 2.356 472 S HA -0.076 4.394 4.470 0.000 0.000 0.223 472 S C 0.410 175.095 174.600 0.142 0.000 1.032 472 S CA 0.689 58.982 58.200 0.155 0.000 1.005 472 S CB 0.020 63.282 63.200 0.102 0.000 0.867 472 S HN 0.306 nan 8.310 nan 0.000 0.449 473 V N 1.953 121.920 119.914 0.089 0.000 2.604 473 V HA 0.563 4.683 4.120 0.000 0.000 0.305 473 V C -0.163 175.953 176.094 0.037 0.000 1.043 473 V CA -0.843 61.491 62.300 0.056 0.000 0.888 473 V CB 1.604 33.441 31.823 0.024 0.000 0.995 473 V HN 0.379 nan 8.190 nan 0.000 0.429 474 T N 0.507 115.087 114.554 0.044 0.000 2.841 474 T HA 0.700 5.051 4.350 0.000 0.000 0.285 474 T C -0.681 174.153 174.700 0.224 0.000 0.991 474 T CA -0.661 61.497 62.100 0.096 0.000 0.966 474 T CB 1.844 70.744 68.868 0.053 0.000 0.962 474 T HN 0.657 nan 8.240 nan 0.000 0.438 475 E N 1.640 121.980 120.200 0.234 0.000 2.239 475 E HA 0.514 4.864 4.350 0.000 0.000 0.261 475 E C 0.072 176.823 176.600 0.252 0.000 1.016 475 E CA -1.134 55.414 56.400 0.248 0.000 0.882 475 E CB 1.467 31.235 29.700 0.114 0.000 1.190 475 E HN 0.542 nan 8.360 nan 0.000 0.415 476 R N -0.114 120.349 120.500 -0.062 0.000 2.707 476 R HA 0.523 4.864 4.340 0.000 0.000 0.270 476 R C 0.214 176.481 176.300 -0.055 0.000 1.083 476 R CA 0.673 56.584 56.100 -0.315 0.000 1.182 476 R CB 0.663 30.633 30.300 -0.551 0.000 1.084 476 R HN 0.731 nan 8.270 nan 0.000 0.528 477 G N -0.199 108.578 108.800 -0.039 0.000 2.422 477 G HA2 -0.126 3.834 3.960 0.000 0.000 0.607 477 G HA3 -0.126 3.834 3.960 0.000 0.000 0.607 477 G C -1.254 173.702 174.900 0.094 0.000 1.270 477 G CA -0.877 44.249 45.100 0.043 0.000 0.992 477 G HN 0.497 nan 8.290 nan 0.000 0.499 478 S N -0.484 115.286 115.700 0.117 0.000 2.473 478 S HA 0.697 5.167 4.470 0.000 0.000 0.307 478 S C -0.986 173.684 174.600 0.116 0.000 1.094 478 S CA -0.376 57.863 58.200 0.065 0.000 1.070 478 S CB 1.635 64.830 63.200 -0.008 0.000 1.019 478 S HN 1.017 nan 8.310 nan 0.000 0.480 479 F N 3.512 123.388 119.950 -0.123 0.000 2.427 479 F HA 0.587 5.114 4.527 0.000 0.000 0.346 479 F C -1.525 174.102 175.800 -0.288 0.000 1.120 479 F CA -0.957 56.967 58.000 -0.126 0.000 1.033 479 F CB 0.603 39.567 39.000 -0.060 0.000 1.126 479 F HN 0.505 nan 8.300 nan 0.000 0.462 480 Y N 7.171 126.929 120.300 -0.903 0.000 2.331 480 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 480 Y C -1.785 173.384 175.900 -1.219 0.000 0.976 480 Y CA -2.420 55.245 58.100 -0.726 0.000 1.137 480 Y CB 1.089 39.320 38.460 -0.381 0.000 1.172 480 Y HN 0.422 nan 8.280 nan 0.000 0.478 481 P HA 0.102 nan 4.420 nan 0.000 0.249 481 P C 0.441 177.611 177.300 -0.217 0.000 1.229 481 P CA 0.783 63.665 63.100 -0.363 0.000 0.788 481 P CB 0.613 32.309 31.700 -0.007 0.000 1.072 482 G N 1.251 109.930 108.800 -0.201 0.000 2.368 482 G HA2 -0.153 3.807 3.960 0.000 0.000 0.290 482 G HA3 -0.153 3.807 3.960 0.000 0.000 0.290 482 G C 0.395 175.149 174.900 -0.244 0.000 1.098 482 G CA 0.327 45.363 45.100 -0.107 0.000 1.073 482 G HN 0.487 nan 8.290 nan 0.000 0.511 483 S N -2.116 113.297 115.700 -0.480 0.000 2.648 483 S HA 0.625 5.095 4.470 0.000 0.000 0.270 483 S C 0.969 174.825 174.600 -1.241 0.000 1.034 483 S CA 0.683 58.428 58.200 -0.757 0.000 1.376 483 S CB 0.944 63.969 63.200 -0.291 0.000 1.227 483 S HN 2.104 nan 8.310 nan 0.000 0.676 484 G N 1.015 109.215 108.800 -0.999 0.000 2.634 484 G HA2 0.672 4.632 3.960 0.000 0.000 0.309 484 G HA3 0.672 4.632 3.960 0.000 0.000 0.309 484 G C -1.514 173.352 174.900 -0.057 0.000 1.299 484 G CA -0.391 44.180 45.100 -0.882 0.000 0.798 484 G HN 0.663 nan 8.290 nan 0.000 0.490 485 F N -2.288 117.796 119.950 0.224 0.000 2.869 485 F HA 0.964 5.491 4.527 0.000 0.000 0.325 485 F C -0.273 175.613 175.800 0.143 0.000 1.184 485 F CA -1.713 56.468 58.000 0.303 0.000 0.951 485 F CB 1.233 40.470 39.000 0.394 0.000 1.421 485 F HN 1.207 nan 8.300 nan 0.000 0.501 486 A N 0.485 123.618 122.820 0.521 0.000 2.539 486 A HA 0.901 5.222 4.320 0.000 0.000 0.296 486 A C -1.909 175.674 177.584 -0.001 0.000 1.073 486 A CA -0.598 51.486 52.037 0.079 0.000 0.700 486 A CB 1.602 20.575 19.000 -0.044 0.000 1.296 486 A HN 1.420 nan 8.150 nan 0.000 0.405 487 F N -1.039 118.761 119.950 -0.249 0.000 2.631 487 F HA 0.896 5.423 4.527 0.000 0.000 0.308 487 F C -1.742 173.936 175.800 -0.205 0.000 1.097 487 F CA -1.610 56.179 58.000 -0.351 0.000 0.952 487 F CB 0.664 38.936 39.000 -1.215 0.000 1.307 487 F HN 0.496 nan 8.300 nan 0.000 0.450 488 Y N -0.585 119.910 120.300 0.324 0.000 2.633 488 Y HA 0.690 5.240 4.550 0.000 0.000 0.339 488 Y C -0.302 175.767 175.900 0.283 0.000 1.045 488 Y CA -2.022 56.253 58.100 0.291 0.000 1.098 488 Y CB 2.059 40.644 38.460 0.209 0.000 1.296 488 Y HN 0.619 nan 8.280 nan 0.000 0.494 489 S N 2.234 118.178 115.700 0.407 0.000 2.475 489 S HA 0.528 4.998 4.470 0.000 0.000 0.249 489 S C -0.781 173.956 174.600 0.228 0.000 1.298 489 S CA -0.581 57.788 58.200 0.282 0.000 1.125 489 S CB -0.684 62.649 63.200 0.221 0.000 1.054 489 S HN 0.326 nan 8.310 nan 0.000 0.484 490 L N 1.786 123.139 121.223 0.217 0.000 2.325 490 L HA 0.557 4.897 4.340 0.000 0.000 0.278 490 L C 0.100 176.962 176.870 -0.013 0.000 1.023 490 L CA -0.910 53.955 54.840 0.042 0.000 0.811 490 L CB 1.016 43.025 42.059 -0.084 0.000 1.249 490 L HN 0.312 nan 8.230 nan 0.000 0.431 491 D N 0.690 121.029 120.400 -0.102 0.000 2.210 491 D HA 0.190 4.830 4.640 0.000 0.000 0.249 491 D C -0.422 175.774 176.300 -0.174 0.000 1.062 491 D CA -0.011 53.978 54.000 -0.018 0.000 0.891 491 D CB 1.573 42.386 40.800 0.022 0.000 1.186 491 D HN 0.363 nan 8.370 nan 0.000 0.432 492 Y N 0.724 121.104 120.300 0.134 0.000 2.557 492 Y HA 0.185 4.735 4.550 0.000 0.000 0.247 492 Y C 0.655 176.671 175.900 0.194 0.000 1.164 492 Y CA -0.298 57.905 58.100 0.172 0.000 1.218 492 Y CB 0.437 39.029 38.460 0.220 0.000 1.210 492 Y HN 0.157 nan 8.280 nan 0.000 0.529 505 W N 1.455 122.786 121.300 0.052 0.000 3.573 505 W HA 0.783 5.443 4.660 0.000 0.000 0.306 505 W C -1.559 175.010 176.519 0.083 0.000 1.227 505 W CA -0.736 56.657 57.345 0.081 0.000 1.212 505 W CB 0.230 29.738 29.460 0.081 0.000 1.331 505 W HN 0.827 nan 8.180 nan 0.000 0.524 506 E N 1.084 121.375 120.200 0.152 0.000 2.320 506 E HA 0.682 5.032 4.350 0.000 0.000 0.264 506 E C -1.370 175.404 176.600 0.291 0.000 0.923 506 E CA -1.309 55.095 56.400 0.006 0.000 0.796 506 E CB 3.097 32.800 29.700 0.005 0.000 1.262 506 E HN 0.204 nan 8.360 nan 0.000 0.428 507 V N 2.307 122.319 119.914 0.163 0.000 2.925 507 V HA 0.107 4.227 4.120 0.000 0.000 0.252 507 V C -1.373 174.762 176.094 0.068 0.000 0.913 507 V CA -0.448 61.999 62.300 0.245 0.000 0.933 507 V CB 1.279 33.255 31.823 0.255 0.000 1.039 507 V HN 0.583 nan 8.190 nan 0.000 0.507 508 E N 2.898 123.116 120.200 0.030 0.000 2.145 508 E HA 0.678 5.028 4.350 0.000 0.000 0.270 508 E C -1.122 175.391 176.600 -0.144 0.000 0.906 508 E CA -0.535 55.830 56.400 -0.059 0.000 0.761 508 E CB 2.939 32.611 29.700 -0.047 0.000 1.116 508 E HN 0.358 nan 8.360 nan 0.000 0.408 509 V N 3.362 123.140 119.914 -0.226 0.000 2.604 509 V HA 0.377 4.497 4.120 0.000 0.000 0.305 509 V C -0.481 175.493 176.094 -0.200 0.000 1.043 509 V CA -0.828 61.262 62.300 -0.349 0.000 0.888 509 V CB 2.039 33.457 31.823 -0.675 0.000 0.995 509 V HN 0.401 nan 8.190 nan 0.000 0.429 510 V N 3.423 123.251 119.914 -0.143 0.000 2.447 510 V HA 0.738 4.858 4.120 0.000 0.000 0.292 510 V C 0.106 176.176 176.094 -0.039 0.000 1.021 510 V CA -0.527 61.718 62.300 -0.091 0.000 0.850 510 V CB 1.622 33.422 31.823 -0.039 0.000 1.005 510 V HN 0.970 nan 8.190 nan 0.000 0.426 511 A N 3.466 126.245 122.820 -0.069 0.000 2.508 511 A HA 0.660 4.980 4.320 0.000 0.000 0.336 511 A C -0.424 177.169 177.584 0.015 0.000 1.360 511 A CA -0.501 51.538 52.037 0.003 0.000 0.841 511 A CB -0.258 18.722 19.000 -0.034 0.000 1.136 511 A HN 0.925 nan 8.150 nan 0.000 0.489 512 H N 1.818 120.906 119.070 0.030 0.000 2.975 512 H HA 0.421 4.978 4.556 0.000 0.000 0.303 512 H C 0.417 175.798 175.328 0.088 0.000 1.023 512 H CA 1.015 57.096 56.048 0.055 0.000 1.473 512 H CB 0.240 30.033 29.762 0.051 0.000 1.498 512 H HN 0.750 nan 8.280 nan 0.000 0.549 513 I N 0.084 120.772 120.570 0.197 0.000 3.145 513 I HA 0.673 4.843 4.170 0.000 0.000 0.313 513 I C -0.466 175.814 176.117 0.272 0.000 1.122 513 I CA -1.457 59.975 61.300 0.220 0.000 0.987 513 I CB 2.748 40.806 38.000 0.097 0.000 1.236 513 I HN 0.481 nan 8.210 nan 0.000 0.453 514 R N 3.192 123.916 120.500 0.372 0.000 2.837 514 R HA 0.465 4.805 4.340 0.000 0.000 0.245 514 R C -2.871 173.721 176.300 0.487 0.000 1.712 514 R CA -1.179 55.148 56.100 0.379 0.000 1.539 514 R CB 0.838 31.362 30.300 0.373 0.000 1.490 514 R HN 0.460 nan 8.270 nan 0.000 0.667 515 P HA -0.052 nan 4.420 nan 0.000 0.271 515 P C -0.240 177.292 177.300 0.387 0.000 1.212 515 P CA 0.581 63.969 63.100 0.480 0.000 0.788 515 P CB 0.847 32.775 31.700 0.381 0.000 0.865 516 A N -0.400 122.583 122.820 0.272 0.000 2.716 516 A HA 0.624 4.944 4.320 0.000 0.000 0.252 516 A C 0.069 177.756 177.584 0.171 0.000 1.144 516 A CA 0.657 52.862 52.037 0.280 0.000 0.995 516 A CB 0.039 19.212 19.000 0.288 0.000 1.252 516 A HN 0.583 nan 8.150 nan 0.000 0.593 517 A N 0.199 123.115 122.820 0.160 0.000 2.574 517 A HA 0.569 4.889 4.320 0.000 0.000 0.297 517 A C 0.093 177.763 177.584 0.144 0.000 1.062 517 A CA 0.183 52.299 52.037 0.131 0.000 0.686 517 A CB 0.746 19.810 19.000 0.106 0.000 1.285 517 A HN 0.225 nan 8.150 nan 0.000 0.403 518 D N 0.395 120.860 120.400 0.108 0.000 2.269 518 D HA 0.018 4.659 4.640 0.000 0.000 0.208 518 D C 0.755 177.104 176.300 0.082 0.000 0.963 518 D CA 1.838 55.891 54.000 0.089 0.000 0.864 518 D CB -0.199 40.640 40.800 0.064 0.000 0.936 518 D HN 0.622 nan 8.370 nan 0.000 0.505 519 T N -3.750 110.859 114.554 0.092 0.000 2.907 519 T HA 0.729 5.079 4.350 0.000 0.000 0.292 519 T C 0.064 174.832 174.700 0.113 0.000 1.043 519 T CA -0.427 61.719 62.100 0.078 0.000 1.003 519 T CB 2.223 71.123 68.868 0.053 0.000 1.084 519 T HN 0.503 nan 8.240 nan 0.000 0.483 520 G N 0.447 109.300 108.800 0.088 0.000 2.351 520 G HA2 0.397 4.357 3.960 0.000 0.000 0.296 520 G HA3 0.397 4.357 3.960 0.000 0.000 0.296 520 G C -1.251 173.676 174.900 0.046 0.000 1.685 520 G CA -0.822 44.349 45.100 0.119 0.000 0.936 520 G HN 0.972 nan 8.290 nan 0.000 0.714 521 V N 3.724 123.649 119.914 0.018 0.000 2.446 521 V HA 0.182 4.302 4.120 0.000 0.000 0.276 521 V C 1.724 177.781 176.094 -0.061 0.000 1.030 521 V CA -0.043 62.236 62.300 -0.035 0.000 1.033 521 V CB 0.386 32.168 31.823 -0.068 0.000 0.993 521 V HN 0.665 nan 8.190 nan 0.000 0.477 522 L N 4.321 125.475 121.223 -0.116 0.000 1.995 522 L HA 0.200 4.540 4.340 0.000 0.000 0.206 522 L C 0.838 177.716 176.870 0.013 0.000 1.098 522 L CA 1.368 56.099 54.840 -0.182 0.000 0.762 522 L CB -0.172 41.776 42.059 -0.185 0.000 0.900 522 L HN 0.535 nan 8.230 nan 0.000 0.441 523 F N -0.275 119.631 119.950 -0.073 0.000 2.541 523 F HA 0.701 5.228 4.527 0.000 0.000 0.331 523 F C -0.340 175.465 175.800 0.010 0.000 1.057 523 F CA -0.737 57.264 58.000 0.001 0.000 0.975 523 F CB 1.594 40.598 39.000 0.006 0.000 1.246 523 F HN 0.061 nan 8.300 nan 0.000 0.484 524 A N 3.560 125.778 122.820 -1.002 0.000 2.581 524 A HA 0.599 4.919 4.320 0.000 0.000 0.294 524 A C -2.307 174.885 177.584 -0.653 0.000 1.035 524 A CA -0.750 50.916 52.037 -0.617 0.000 0.684 524 A CB 0.712 19.522 19.000 -0.317 0.000 1.282 524 A HN 0.771 nan 8.150 nan 0.000 0.417 525 L N 0.331 121.331 121.223 -0.371 0.000 2.346 525 L HA 0.752 5.092 4.340 0.000 0.000 0.274 525 L C -0.916 175.867 176.870 -0.145 0.000 1.007 525 L CA -0.413 54.295 54.840 -0.219 0.000 0.818 525 L CB 2.022 43.945 42.059 -0.226 0.000 1.284 525 L HN 0.838 nan 8.230 nan 0.000 0.424 526 W N 2.208 123.307 121.300 -0.335 0.000 2.998 526 W HA 0.677 5.337 4.660 0.000 0.000 0.335 526 W C -1.002 175.336 176.519 -0.302 0.000 1.110 526 W CA -0.719 56.367 57.345 -0.432 0.000 1.230 526 W CB 1.879 30.898 29.460 -0.735 0.000 1.405 526 W HN 0.453 nan 8.180 nan 0.000 0.493 527 A N 7.976 130.348 122.820 -0.748 0.000 2.273 527 A HA 0.497 4.817 4.320 0.000 0.000 0.320 527 A C -2.087 174.799 177.584 -1.164 0.000 1.358 527 A CA -1.390 50.236 52.037 -0.685 0.000 0.910 527 A CB 0.965 19.629 19.000 -0.559 0.000 1.159 527 A HN 0.505 nan 8.150 nan 0.000 0.526 528 P HA -0.184 nan 4.420 nan 0.000 0.212 528 P C 0.618 177.534 177.300 -0.640 0.000 1.178 528 P CA 1.449 63.929 63.100 -1.034 0.000 0.915 528 P CB 0.249 31.770 31.700 -0.298 0.000 0.788 529 D N -0.714 119.467 120.400 -0.364 0.000 2.133 529 D HA -0.142 4.498 4.640 0.000 0.000 0.192 529 D C 1.573 177.735 176.300 -0.230 0.000 1.001 529 D CA 1.275 55.140 54.000 -0.225 0.000 0.844 529 D CB -0.650 40.060 40.800 -0.150 0.000 0.944 529 D HN 0.225 nan 8.370 nan 0.000 0.447 530 L N 0.234 121.286 121.223 -0.286 0.000 2.667 530 L HA 0.231 4.571 4.340 0.000 0.000 0.232 530 L C -0.170 176.522 176.870 -0.297 0.000 1.138 530 L CA -0.320 54.386 54.840 -0.223 0.000 0.921 530 L CB 0.181 42.155 42.059 -0.140 0.000 1.180 530 L HN -0.126 nan 8.230 nan 0.000 0.487 531 R N -0.416 119.771 120.500 -0.521 0.000 3.322 531 R HA -0.184 4.157 4.340 0.000 0.000 0.253 531 R C -0.011 176.035 176.300 -0.425 0.000 0.987 531 R CA 0.817 56.585 56.100 -0.553 0.000 0.666 531 R CB -2.547 27.684 30.300 -0.116 0.000 1.072 531 R HN 0.322 nan 8.270 nan 0.000 0.447 532 A N -0.270 122.194 122.820 -0.593 0.000 2.320 532 A HA 0.659 4.979 4.320 0.000 0.000 0.334 532 A C 0.545 177.889 177.584 -0.399 0.000 1.147 532 A CA -0.586 51.230 52.037 -0.368 0.000 0.820 532 A CB 1.671 20.498 19.000 -0.289 0.000 1.218 532 A HN 0.115 nan 8.150 nan 0.000 0.482 533 V N 3.432 123.215 119.914 -0.220 0.000 2.260 533 V HA 0.161 4.281 4.120 0.000 0.000 0.262 533 V C -1.781 174.172 176.094 -0.235 0.000 1.163 533 V CA -0.866 61.331 62.300 -0.172 0.000 1.194 533 V CB 0.088 31.857 31.823 -0.089 0.000 1.339 533 V HN 0.759 nan 8.190 nan 0.000 0.492 534 P HA -0.198 nan 4.420 nan 0.000 0.219 534 P C 0.286 177.475 177.300 -0.185 0.000 1.159 534 P CA 1.530 64.418 63.100 -0.352 0.000 0.944 534 P CB 0.285 31.693 31.700 -0.485 0.000 0.792 535 L N -2.262 118.862 121.223 -0.165 0.000 2.333 535 L HA 0.692 5.032 4.340 0.000 0.000 0.263 535 L C -0.996 175.831 176.870 -0.070 0.000 1.014 535 L CA -0.688 54.106 54.840 -0.077 0.000 0.820 535 L CB 2.024 44.073 42.059 -0.016 0.000 1.352 535 L HN 0.004 nan 8.230 nan 0.000 0.421 536 S N 2.074 117.771 115.700 -0.004 0.000 2.579 536 S HA 0.688 5.158 4.470 0.000 0.000 0.290 536 S C -1.764 172.861 174.600 0.042 0.000 1.123 536 S CA -0.720 57.477 58.200 -0.006 0.000 0.894 536 S CB 0.735 63.891 63.200 -0.074 0.000 1.095 536 S HN 0.581 nan 8.310 nan 0.000 0.450 537 V N 2.011 121.975 119.914 0.083 0.000 2.555 537 V HA 1.030 5.150 4.120 0.000 0.000 0.302 537 V C 0.549 176.644 176.094 0.002 0.000 1.038 537 V CA 0.185 62.517 62.300 0.053 0.000 0.887 537 V CB 0.988 32.862 31.823 0.085 0.000 0.991 537 V HN 1.609 nan 8.190 nan 0.000 0.434 538 A N 4.088 126.893 122.820 -0.025 0.000 2.515 538 A HA 0.911 5.231 4.320 0.000 0.000 0.299 538 A C -1.827 175.733 177.584 -0.041 0.000 1.179 538 A CA -0.658 51.353 52.037 -0.043 0.000 0.656 538 A CB 1.364 20.343 19.000 -0.035 0.000 1.306 538 A HN 0.670 nan 8.150 nan 0.000 0.459 539 L N 0.514 121.721 121.223 -0.027 0.000 2.346 539 L HA 0.825 5.166 4.340 0.000 0.000 0.274 539 L C -0.542 176.333 176.870 0.008 0.000 1.007 539 L CA -1.002 53.833 54.840 -0.009 0.000 0.818 539 L CB 1.619 43.688 42.059 0.016 0.000 1.284 539 L HN 0.831 nan 8.230 nan 0.000 0.424 540 V N -1.545 118.373 119.914 0.005 0.000 3.253 540 V HA 0.715 4.835 4.120 0.000 0.000 0.300 540 V C -1.745 174.354 176.094 0.010 0.000 1.398 540 V CA -0.875 61.431 62.300 0.010 0.000 1.067 540 V CB 2.198 34.023 31.823 0.002 0.000 1.102 540 V HN 0.830 nan 8.190 nan 0.000 0.455 551 Q N 0.960 120.762 119.800 0.003 0.000 2.397 551 Q HA -0.187 4.153 4.340 0.000 0.000 0.339 551 Q C -1.298 174.692 176.000 -0.016 0.000 1.314 551 Q CA 0.897 56.700 55.803 0.000 0.000 0.927 551 Q CB -1.308 27.433 28.738 0.005 0.000 1.037 551 Q HN 0.488 nan 8.270 nan 0.000 0.305 552 L N -2.746 118.466 121.223 -0.019 0.000 2.775 552 L HA 0.805 5.145 4.340 0.000 0.000 0.263 552 L C -0.445 176.404 176.870 -0.035 0.000 1.017 552 L CA -1.490 53.329 54.840 -0.034 0.000 0.891 552 L CB 1.135 43.178 42.059 -0.028 0.000 1.482 552 L HN -0.023 nan 8.230 nan 0.000 0.410 553 V N 0.873 120.759 119.914 -0.048 0.000 3.214 553 V HA 0.641 4.761 4.120 0.000 0.000 0.306 553 V C -0.090 175.985 176.094 -0.032 0.000 1.078 553 V CA -0.093 62.179 62.300 -0.046 0.000 1.077 553 V CB 1.712 33.500 31.823 -0.058 0.000 1.121 553 V HN 0.660 nan 8.190 nan 0.000 0.468 554 V N 3.886 123.784 119.914 -0.027 0.000 2.719 554 V HA 0.405 4.525 4.120 0.000 0.000 0.289 554 V C -1.003 175.083 176.094 -0.013 0.000 1.167 554 V CA -0.367 61.921 62.300 -0.019 0.000 0.929 554 V CB 1.401 33.214 31.823 -0.017 0.000 1.050 554 V HN 0.771 nan 8.190 nan 0.000 0.448 555 L N 6.383 127.600 121.223 -0.009 0.000 2.418 555 L HA 0.934 5.274 4.340 0.000 0.000 0.265 555 L C 0.236 177.103 176.870 -0.005 0.000 1.143 555 L CA 0.639 55.480 54.840 0.002 0.000 0.809 555 L CB 1.604 43.666 42.059 0.004 0.000 1.124 555 L HN 1.071 nan 8.230 nan 0.000 0.456 556 A N 3.372 126.190 122.820 -0.005 0.000 2.597 556 A HA 0.616 4.936 4.320 0.000 0.000 0.292 556 A C -1.826 175.734 177.584 -0.040 0.000 1.057 556 A CA -0.469 51.553 52.037 -0.026 0.000 0.674 556 A CB 1.516 20.496 19.000 -0.033 0.000 1.278 556 A HN 0.364 nan 8.150 nan 0.000 0.416 557 V N 2.507 122.379 119.914 -0.070 0.000 2.444 557 V HA 0.506 4.627 4.120 0.000 0.000 0.294 557 V C 0.509 176.502 176.094 -0.168 0.000 1.022 557 V CA -0.051 62.190 62.300 -0.097 0.000 0.850 557 V CB 0.679 32.453 31.823 -0.083 0.000 0.992 557 V HN 1.152 nan 8.190 nan 0.000 0.426 558 E N 2.766 122.866 120.200 -0.166 0.000 3.548 558 E HA -0.317 4.033 4.350 0.000 0.000 0.311 558 E C 0.927 177.413 176.600 -0.190 0.000 1.526 558 E CA 1.603 57.886 56.400 -0.195 0.000 2.079 558 E CB -0.483 29.031 29.700 -0.311 0.000 1.934 558 E HN 1.051 nan 8.360 nan 0.000 0.458 559 H N 0.337 119.386 119.070 -0.035 0.000 2.560 559 H HA 0.003 4.559 4.556 0.000 0.000 0.283 559 H C 0.976 176.289 175.328 -0.025 0.000 1.028 559 H CA 1.445 57.474 56.048 -0.031 0.000 1.221 559 H CB -0.702 29.043 29.762 -0.028 0.000 1.363 559 H HN 0.357 nan 8.280 nan 0.000 0.594 560 T N -1.553 112.901 114.554 -0.166 0.000 2.824 560 T HA 0.712 5.062 4.350 0.000 0.000 0.280 560 T C 0.502 175.168 174.700 -0.057 0.000 0.995 560 T CA -0.415 61.641 62.100 -0.073 0.000 1.009 560 T CB 2.427 71.244 68.868 -0.084 0.000 0.955 560 T HN 0.421 nan 8.240 nan 0.000 0.452 561 A N 2.647 125.452 122.820 -0.025 0.000 2.275 561 A HA 0.652 4.973 4.320 0.000 0.000 0.276 561 A C 0.982 178.553 177.584 -0.021 0.000 1.232 561 A CA -0.332 51.692 52.037 -0.020 0.000 0.814 561 A CB -0.164 18.830 19.000 -0.011 0.000 1.145 561 A HN 1.041 nan 8.150 nan 0.000 0.508 562 L N -2.358 118.857 121.223 -0.014 0.000 4.478 562 L HA 0.430 4.770 4.340 0.000 0.000 0.444 562 L C 0.107 176.973 176.870 -0.006 0.000 1.013 562 L CA 0.682 55.517 54.840 -0.008 0.000 1.688 562 L CB 0.171 42.228 42.059 -0.003 0.000 1.834 562 L HN 1.120 nan 8.230 nan 0.000 0.629 563 A N 0.601 123.417 122.820 -0.008 0.000 2.574 563 A HA 0.655 4.975 4.320 0.000 0.000 0.298 563 A C -1.892 175.685 177.584 -0.013 0.000 0.987 563 A CA -0.437 51.594 52.037 -0.009 0.000 0.678 563 A CB 0.851 19.845 19.000 -0.009 0.000 1.296 563 A HN 0.003 nan 8.150 nan 0.000 0.420 564 L N 1.243 122.457 121.223 -0.014 0.000 2.194 564 L HA 0.933 5.273 4.340 0.000 0.000 0.248 564 L C -0.637 176.219 176.870 -0.023 0.000 1.071 564 L CA -1.101 53.728 54.840 -0.018 0.000 0.901 564 L CB 1.989 44.039 42.059 -0.015 0.000 1.497 564 L HN 0.735 nan 8.230 nan 0.000 0.442 565 M N 1.852 121.435 119.600 -0.028 0.000 2.394 565 M HA 0.131 4.611 4.480 0.000 0.000 0.267 565 M C -1.627 174.646 176.300 -0.044 0.000 0.992 565 M CA -0.586 54.693 55.300 -0.034 0.000 0.858 565 M CB 1.762 34.338 32.600 -0.039 0.000 2.027 565 M HN 0.655 nan 8.290 nan 0.000 0.508 566 E N 5.125 125.301 120.200 -0.040 0.000 2.366 566 E HA 0.651 5.002 4.350 0.000 0.000 0.266 566 E C -0.909 175.644 176.600 -0.078 0.000 1.051 566 E CA -0.247 56.125 56.400 -0.046 0.000 0.884 566 E CB 1.817 31.500 29.700 -0.030 0.000 1.006 566 E HN 0.716 nan 8.360 nan 0.000 0.417 567 I N 1.145 121.655 120.570 -0.100 0.000 2.752 567 I HA 0.140 4.310 4.170 0.000 0.000 0.295 567 I C -0.313 175.726 176.117 -0.131 0.000 1.219 567 I CA -0.969 60.217 61.300 -0.191 0.000 1.030 567 I CB 2.491 40.311 38.000 -0.300 0.000 1.259 567 I HN 0.385 nan 8.210 nan 0.000 0.423 568 K N 4.513 124.843 120.400 -0.117 0.000 2.333 568 K HA 0.140 4.461 4.320 0.000 0.000 0.241 568 K C 1.231 177.888 176.600 0.094 0.000 1.193 568 K CA -0.154 56.144 56.287 0.018 0.000 1.142 568 K CB 0.557 33.104 32.500 0.078 0.000 1.731 568 K HN 0.594 nan 8.250 nan 0.000 0.344 569 V N -2.356 117.587 119.914 0.050 0.000 2.453 569 V HA -0.239 3.881 4.120 0.000 0.000 0.252 569 V C 1.036 177.233 176.094 0.171 0.000 1.068 569 V CA 1.104 63.483 62.300 0.130 0.000 1.070 569 V CB -0.651 31.234 31.823 0.103 0.000 0.664 569 V HN 0.510 nan 8.190 nan 0.000 0.461 570 c N 3.169 121.844 118.600 0.124 0.000 2.694 570 c HA 0.529 5.099 4.570 0.000 0.000 0.517 570 c C 0.923 175.065 174.090 0.088 0.000 1.184 570 c CA 0.056 56.449 56.329 0.106 0.000 1.476 570 c CB -2.053 40.505 42.510 0.079 0.000 1.743 570 c HN 0.831 nan 8.230 nan 0.000 0.612 571 D N -1.137 119.325 120.400 0.103 0.000 2.563 571 D HA 0.058 4.698 4.640 0.000 0.000 0.256 571 D C 1.072 177.391 176.300 0.032 0.000 1.400 571 D CA 0.272 54.311 54.000 0.065 0.000 0.800 571 D CB -0.522 40.329 40.800 0.085 0.000 1.145 571 D HN 0.420 nan 8.370 nan 0.000 0.501 572 G N 1.385 110.211 108.800 0.043 0.000 2.422 572 G HA2 -0.293 3.667 3.960 0.000 0.000 0.301 572 G HA3 -0.293 3.667 3.960 0.000 0.000 0.301 572 G C -0.041 174.845 174.900 -0.023 0.000 0.981 572 G CA 0.594 45.694 45.100 0.000 0.000 0.994 572 G HN 0.396 nan 8.290 nan 0.000 0.514 573 Q N -0.646 119.123 119.800 -0.051 0.000 2.301 573 Q HA 0.400 4.740 4.340 0.000 0.000 0.267 573 Q C 0.110 175.944 176.000 -0.278 0.000 1.035 573 Q CA -0.789 54.915 55.803 -0.166 0.000 0.856 573 Q CB 1.688 30.293 28.738 -0.221 0.000 1.337 573 Q HN 0.614 nan 8.270 nan 0.000 0.450 574 E N 2.336 122.425 120.200 -0.184 0.000 2.217 574 E HA 0.046 4.396 4.350 0.000 0.000 0.279 574 E C -0.785 175.685 176.600 -0.216 0.000 1.068 574 E CA -0.030 56.311 56.400 -0.099 0.000 0.882 574 E CB 0.432 30.146 29.700 0.023 0.000 1.039 574 E HN 0.355 nan 8.360 nan 0.000 0.418 575 H N 2.532 121.643 119.070 0.069 0.000 2.533 575 H HA 0.334 4.890 4.556 0.000 0.000 0.343 575 H C -0.627 174.685 175.328 -0.027 0.000 1.160 575 H CA -0.798 55.262 56.048 0.021 0.000 1.218 575 H CB 1.880 31.654 29.762 0.020 0.000 1.566 575 H HN 0.245 nan 8.280 nan 0.000 0.522 576 V N 3.322 123.265 119.914 0.048 0.000 2.260 576 V HA 0.077 4.197 4.120 0.000 0.000 0.263 576 V C 0.261 176.289 176.094 -0.111 0.000 1.036 576 V CA -0.604 61.613 62.300 -0.138 0.000 0.874 576 V CB 0.524 32.200 31.823 -0.244 0.000 1.116 576 V HN 0.396 nan 8.190 nan 0.000 0.454 577 V N 2.870 122.736 119.914 -0.079 0.000 2.585 577 V HA 0.309 4.429 4.120 0.000 0.000 0.296 577 V C 0.687 176.720 176.094 -0.102 0.000 1.035 577 V CA 0.701 62.954 62.300 -0.078 0.000 1.084 577 V CB 1.287 33.068 31.823 -0.070 0.000 0.953 577 V HN 0.836 nan 8.190 nan 0.000 0.483 578 T N 4.829 119.330 114.554 -0.089 0.000 2.991 578 T HA 0.603 4.953 4.350 0.000 0.000 0.303 578 T C -1.177 173.477 174.700 -0.077 0.000 1.015 578 T CA -0.404 61.640 62.100 -0.094 0.000 1.007 578 T CB 1.386 70.198 68.868 -0.094 0.000 1.034 578 T HN 0.350 nan 8.240 nan 0.000 0.446 579 V N 4.101 123.962 119.914 -0.088 0.000 2.495 579 V HA 0.775 4.895 4.120 0.000 0.000 0.298 579 V C -0.029 176.024 176.094 -0.067 0.000 1.031 579 V CA -0.716 61.544 62.300 -0.066 0.000 0.871 579 V CB 1.973 33.763 31.823 -0.055 0.000 0.988 579 V HN 0.935 nan 8.190 nan 0.000 0.432 580 S N 5.613 121.284 115.700 -0.048 0.000 2.659 580 S HA 0.813 5.283 4.470 0.000 0.000 0.312 580 S C -1.100 173.471 174.600 -0.048 0.000 1.114 580 S CA -0.474 57.694 58.200 -0.054 0.000 1.063 580 S CB 0.436 63.600 63.200 -0.060 0.000 0.996 580 S HN 0.556 nan 8.310 nan 0.000 0.478 581 L N 5.198 126.388 121.223 -0.053 0.000 2.371 581 L HA 0.824 5.164 4.340 0.000 0.000 0.262 581 L C -0.379 176.258 176.870 -0.388 0.000 1.006 581 L CA -1.056 53.742 54.840 -0.070 0.000 0.818 581 L CB 2.291 44.432 42.059 0.137 0.000 1.354 581 L HN 0.812 nan 8.230 nan 0.000 0.415 582 R N -0.386 119.741 120.500 -0.623 0.000 3.062 582 R HA 0.183 4.523 4.340 0.000 0.000 0.279 582 R C -2.069 173.896 176.300 -0.557 0.000 1.003 582 R CA -0.995 54.294 56.100 -1.352 0.000 0.872 582 R CB 0.704 30.501 30.300 -0.838 0.000 1.280 582 R HN 0.588 nan 8.270 nan 0.000 0.516 583 D N 0.847 121.050 120.400 -0.328 0.000 2.502 583 D HA 0.250 4.891 4.640 0.000 0.000 0.249 583 D C 1.117 177.422 176.300 0.009 0.000 1.188 583 D CA 1.399 55.486 54.000 0.145 0.000 0.890 583 D CB 0.676 41.640 40.800 0.273 0.000 1.140 583 D HN 0.923 nan 8.370 nan 0.000 0.505 584 G N 2.432 111.259 108.800 0.046 0.000 2.493 584 G HA2 -0.250 3.711 3.960 0.000 0.000 0.206 584 G HA3 -0.250 3.711 3.960 0.000 0.000 0.206 584 G C 0.111 175.008 174.900 -0.005 0.000 1.109 584 G CA 0.076 45.182 45.100 0.010 0.000 0.689 584 G HN 0.807 nan 8.290 nan 0.000 0.516 585 E N 0.563 120.742 120.200 -0.035 0.000 2.221 585 E HA 0.708 5.058 4.350 0.000 0.000 0.268 585 E C -0.499 176.089 176.600 -0.019 0.000 0.933 585 E CA -0.438 55.940 56.400 -0.037 0.000 0.809 585 E CB 1.703 31.363 29.700 -0.067 0.000 1.190 585 E HN 1.280 nan 8.360 nan 0.000 0.406 586 A N 3.158 125.974 122.820 -0.007 0.000 2.913 586 A HA 0.235 4.555 4.320 0.000 0.000 0.284 586 A C -0.694 176.890 177.584 -0.000 0.000 1.273 586 A CA -0.471 51.573 52.037 0.012 0.000 0.899 586 A CB 0.905 19.930 19.000 0.042 0.000 1.444 586 A HN 0.425 nan 8.150 nan 0.000 0.586 587 T N 1.007 115.553 114.554 -0.014 0.000 2.918 587 T HA 0.709 5.059 4.350 0.000 0.000 0.286 587 T C -1.034 173.654 174.700 -0.021 0.000 1.026 587 T CA -0.429 61.660 62.100 -0.018 0.000 1.031 587 T CB 0.990 69.843 68.868 -0.025 0.000 1.046 587 T HN 1.340 nan 8.240 nan 0.000 0.479 588 L N 3.572 124.782 121.223 -0.022 0.000 2.406 588 L HA 0.658 4.998 4.340 0.000 0.000 0.272 588 L C -0.820 176.030 176.870 -0.032 0.000 0.980 588 L CA -0.144 54.679 54.840 -0.028 0.000 0.831 588 L CB 1.684 43.729 42.059 -0.023 0.000 1.253 588 L HN 0.742 nan 8.230 nan 0.000 0.406 589 E N 3.665 123.841 120.200 -0.039 0.000 2.227 589 E HA 0.663 5.013 4.350 0.000 0.000 0.268 589 E C -1.374 175.199 176.600 -0.045 0.000 0.907 589 E CA -1.015 55.361 56.400 -0.039 0.000 0.786 589 E CB 2.904 32.580 29.700 -0.039 0.000 1.191 589 E HN 0.402 nan 8.360 nan 0.000 0.411 590 V N 3.371 123.262 119.914 -0.038 0.000 2.385 590 V HA 0.122 4.242 4.120 0.000 0.000 0.277 590 V C -0.718 175.368 176.094 -0.015 0.000 1.012 590 V CA -0.456 61.821 62.300 -0.038 0.000 0.832 590 V CB 0.884 32.674 31.823 -0.055 0.000 1.028 590 V HN 0.812 nan 8.190 nan 0.000 0.436 591 D N 3.691 124.084 120.400 -0.011 0.000 2.947 591 D HA -0.158 4.482 4.640 0.000 0.000 0.224 591 D C 1.085 177.382 176.300 -0.005 0.000 1.132 591 D CA 1.426 55.429 54.000 0.006 0.000 0.801 591 D CB -1.041 39.788 40.800 0.048 0.000 1.097 591 D HN 1.379 nan 8.370 nan 0.000 0.431 592 G N -0.229 108.560 108.800 -0.018 0.000 2.248 592 G HA2 -0.241 3.720 3.960 0.000 0.000 0.263 592 G HA3 -0.241 3.720 3.960 0.000 0.000 0.263 592 G C 0.148 175.040 174.900 -0.013 0.000 1.082 592 G CA 0.493 45.583 45.100 -0.017 0.000 0.863 592 G HN 0.487 nan 8.290 nan 0.000 0.495 593 T N 0.341 114.886 114.554 -0.016 0.000 3.176 593 T HA 0.379 4.730 4.350 0.000 0.000 0.337 593 T C 0.609 175.298 174.700 -0.019 0.000 0.957 593 T CA -0.785 61.306 62.100 -0.014 0.000 1.092 593 T CB 0.733 69.595 68.868 -0.009 0.000 1.018 593 T HN 0.578 nan 8.240 nan 0.000 0.473 594 R N 1.018 121.507 120.500 -0.019 0.000 2.861 594 R HA 0.488 4.828 4.340 0.000 0.000 0.268 594 R C 0.915 177.204 176.300 -0.018 0.000 1.027 594 R CA -0.162 55.926 56.100 -0.020 0.000 1.163 594 R CB 0.387 30.676 30.300 -0.018 0.000 1.060 594 R HN 0.599 nan 8.270 nan 0.000 0.483 595 G N -0.240 108.549 108.800 -0.018 0.000 2.537 595 G HA2 0.224 4.184 3.960 0.000 0.000 0.308 595 G HA3 0.224 4.184 3.960 0.000 0.000 0.308 595 G C -1.410 173.482 174.900 -0.013 0.000 1.237 595 G CA -0.605 44.485 45.100 -0.017 0.000 0.968 595 G HN 0.480 nan 8.290 nan 0.000 0.481 596 Q N 0.406 120.199 119.800 -0.011 0.000 2.296 596 Q HA 0.372 4.712 4.340 0.000 0.000 0.262 596 Q C 1.047 177.042 176.000 -0.008 0.000 0.981 596 Q CA -0.445 55.352 55.803 -0.009 0.000 0.905 596 Q CB 0.625 29.359 28.738 -0.007 0.000 1.186 596 Q HN 0.695 nan 8.270 nan 0.000 0.399 597 S N 3.288 118.984 115.700 -0.007 0.000 2.612 597 S HA 0.052 4.522 4.470 0.000 0.000 0.253 597 S C 0.343 174.940 174.600 -0.005 0.000 1.346 597 S CA -0.245 57.952 58.200 -0.006 0.000 0.976 597 S CB 0.655 63.853 63.200 -0.004 0.000 0.949 597 S HN 0.767 nan 8.310 nan 0.000 0.584 598 E N -0.559 119.638 120.200 -0.005 0.000 2.601 598 E HA 0.197 4.547 4.350 0.000 0.000 0.219 598 E C 0.955 177.553 176.600 -0.003 0.000 0.964 598 E CA 0.120 56.518 56.400 -0.004 0.000 1.050 598 E CB 0.475 30.172 29.700 -0.005 0.000 1.068 598 E HN 0.564 nan 8.360 nan 0.000 0.496 599 V N -0.476 119.436 119.914 -0.003 0.000 5.209 599 V HA 0.465 4.585 4.120 0.000 0.000 0.273 599 V C 0.991 177.084 176.094 -0.001 0.000 1.376 599 V CA 0.266 62.565 62.300 -0.002 0.000 0.689 599 V CB 0.506 32.329 31.823 -0.001 0.000 1.297 599 V HN 0.101 nan 8.190 nan 0.000 0.391 600 S N -2.560 113.141 115.700 0.000 0.000 2.883 600 S HA 0.549 5.019 4.470 0.000 0.000 0.227 600 S C 0.790 175.391 174.600 0.002 0.000 0.779 600 S CA 0.839 59.039 58.200 0.001 0.000 1.232 600 S CB -0.033 63.167 63.200 0.000 0.000 1.314 600 S HN 2.646 nan 8.310 nan 0.000 0.554 601 A N 0.383 123.205 122.820 0.004 0.000 4.115 601 A HA -0.238 4.082 4.320 0.000 0.000 0.268 601 A C 1.789 179.377 177.584 0.007 0.000 0.917 601 A CA 1.915 53.956 52.037 0.007 0.000 1.090 601 A CB -2.224 16.779 19.000 0.005 0.000 1.067 601 A HN 1.918 nan 8.150 nan 0.000 0.828 602 A N -2.076 120.746 122.820 0.004 0.000 1.963 602 A HA 0.259 4.579 4.320 0.000 0.000 0.207 602 A C 1.846 179.431 177.584 0.002 0.000 1.243 602 A CA 1.362 53.401 52.037 0.003 0.000 0.728 602 A CB -0.226 18.775 19.000 0.001 0.000 0.895 602 A HN 0.641 nan 8.150 nan 0.000 0.467 603 Q N -0.747 119.053 119.800 0.001 0.000 2.163 603 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 603 Q C 1.903 177.901 176.000 -0.002 0.000 0.954 603 Q CA 1.091 56.892 55.803 -0.002 0.000 0.851 603 Q CB -0.213 28.524 28.738 -0.003 0.000 0.928 603 Q HN 0.509 nan 8.270 nan 0.000 0.459 604 L N 0.918 122.143 121.223 0.003 0.000 2.261 604 L HA -0.203 4.138 4.340 0.000 0.000 0.216 604 L C 1.979 178.861 176.870 0.020 0.000 1.114 604 L CA 1.677 56.523 54.840 0.010 0.000 0.777 604 L CB -0.174 41.893 42.059 0.015 0.000 0.910 604 L HN 0.154 nan 8.230 nan 0.000 0.440 605 Q N -0.243 119.567 119.800 0.015 0.000 2.297 605 Q HA -0.001 4.339 4.340 0.000 0.000 0.203 605 Q C 1.272 177.275 176.000 0.006 0.000 0.931 605 Q CA 0.721 56.537 55.803 0.021 0.000 0.885 605 Q CB 0.235 28.985 28.738 0.020 0.000 0.991 605 Q HN 0.664 nan 8.270 nan 0.000 0.498 606 E N 0.278 120.474 120.200 -0.006 0.000 2.321 606 E HA -0.000 4.350 4.350 0.000 0.000 0.189 606 E C 0.846 177.426 176.600 -0.033 0.000 1.125 606 E CA -0.048 56.340 56.400 -0.019 0.000 1.005 606 E CB 0.467 30.158 29.700 -0.016 0.000 1.140 606 E HN 0.053 nan 8.360 nan 0.000 0.457 607 R N -0.636 119.847 120.500 -0.028 0.000 3.609 607 R HA 0.179 4.519 4.340 0.000 0.000 0.149 607 R C 2.043 178.318 176.300 -0.041 0.000 0.948 607 R CA -0.017 56.056 56.100 -0.044 0.000 1.014 607 R CB -0.548 29.733 30.300 -0.033 0.000 1.404 607 R HN 0.112 nan 8.270 nan 0.000 0.493 608 L N 1.652 122.882 121.223 0.011 0.000 2.351 608 L HA -0.105 4.235 4.340 0.000 0.000 0.220 608 L C 2.367 179.217 176.870 -0.033 0.000 1.127 608 L CA 1.469 56.341 54.840 0.054 0.000 0.786 608 L CB -0.664 41.516 42.059 0.203 0.000 0.914 608 L HN 0.208 nan 8.230 nan 0.000 0.443 609 A N -0.252 122.545 122.820 -0.037 0.000 1.930 609 A HA -0.037 4.283 4.320 0.000 0.000 0.215 609 A C 2.280 179.780 177.584 -0.141 0.000 1.176 609 A CA 1.136 53.132 52.037 -0.068 0.000 0.632 609 A CB -0.383 18.593 19.000 -0.040 0.000 0.819 609 A HN 0.192 nan 8.150 nan 0.000 0.445 610 V N -0.226 119.604 119.914 -0.140 0.000 2.323 610 V HA -0.173 3.947 4.120 0.000 0.000 0.244 610 V C 2.400 178.364 176.094 -0.216 0.000 1.041 610 V CA 1.613 63.802 62.300 -0.185 0.000 1.025 610 V CB -1.031 30.710 31.823 -0.136 0.000 0.656 610 V HN 0.516 nan 8.190 nan 0.000 0.451 611 L N 1.615 122.725 121.223 -0.187 0.000 1.956 611 L HA -0.269 4.071 4.340 0.000 0.000 0.216 611 L C 2.702 179.288 176.870 -0.473 0.000 1.073 611 L CA 2.749 57.436 54.840 -0.255 0.000 0.762 611 L CB -0.932 40.943 42.059 -0.307 0.000 0.889 611 L HN 0.673 nan 8.230 nan 0.000 0.433 612 E N -0.791 118.960 120.200 -0.748 0.000 2.396 612 E HA -0.304 4.046 4.350 0.000 0.000 0.200 612 E C 2.161 178.493 176.600 -0.446 0.000 1.023 612 E CA 1.247 57.084 56.400 -0.938 0.000 0.857 612 E CB -0.379 28.714 29.700 -1.012 0.000 0.775 612 E HN 0.602 nan 8.360 nan 0.000 0.525 613 R N -0.497 119.810 120.500 -0.322 0.000 2.173 613 R HA -0.025 4.316 4.340 0.000 0.000 0.208 613 R C 2.106 178.277 176.300 -0.214 0.000 1.035 613 R CA 0.632 56.587 56.100 -0.242 0.000 1.004 613 R CB -0.029 30.120 30.300 -0.253 0.000 0.917 613 R HN 0.218 nan 8.270 nan 0.000 0.462 614 H N 0.738 119.673 119.070 -0.224 0.000 2.363 614 H HA -0.005 4.551 4.556 0.000 0.000 0.301 614 H C 1.780 177.007 175.328 -0.168 0.000 1.074 614 H CA 1.484 57.416 56.048 -0.193 0.000 1.354 614 H CB 0.118 29.751 29.762 -0.214 0.000 1.397 614 H HN 0.205 nan 8.280 nan 0.000 0.516 615 L N 0.261 121.437 121.223 -0.078 0.000 2.456 615 L HA -0.063 4.277 4.340 0.000 0.000 0.224 615 L C 2.006 178.872 176.870 -0.006 0.000 1.148 615 L CA 0.550 55.359 54.840 -0.051 0.000 0.825 615 L CB -0.251 41.740 42.059 -0.115 0.000 0.937 615 L HN 0.073 nan 8.230 nan 0.000 0.450 616 R N -0.379 120.095 120.500 -0.043 0.000 2.323 616 R HA 0.108 4.448 4.340 0.000 0.000 0.198 616 R C 0.179 176.479 176.300 -0.000 0.000 0.988 616 R CA 0.091 56.179 56.100 -0.020 0.000 1.041 616 R CB 0.091 30.362 30.300 -0.049 0.000 0.926 616 R HN 0.244 nan 8.270 nan 0.000 0.476 617 S N -0.092 115.613 115.700 0.010 0.000 2.697 617 S HA 0.424 4.894 4.470 0.000 0.000 0.289 617 S C -2.665 171.956 174.600 0.035 0.000 1.149 617 S CA -1.268 56.941 58.200 0.015 0.000 0.850 617 S CB 2.183 65.381 63.200 -0.003 0.000 1.151 617 S HN -0.153 nan 8.310 nan 0.000 0.491 618 P HA 0.210 nan 4.420 nan 0.000 0.264 618 P C -1.395 175.931 177.300 0.043 0.000 1.183 618 P CA -0.084 63.046 63.100 0.051 0.000 0.763 618 P CB 0.218 31.939 31.700 0.034 0.000 0.807 619 V N 2.455 122.429 119.914 0.100 0.000 2.612 619 V HA 0.357 4.477 4.120 0.000 0.000 0.301 619 V C -0.332 175.881 176.094 0.198 0.000 1.059 619 V CA -0.824 61.537 62.300 0.101 0.000 0.886 619 V CB 1.547 33.422 31.823 0.087 0.000 1.007 619 V HN 0.295 nan 8.190 nan 0.000 0.426 620 L N 3.111 124.467 121.223 0.222 0.000 2.326 620 L HA 0.532 4.872 4.340 0.000 0.000 0.278 620 L C 0.444 177.562 176.870 0.412 0.000 1.092 620 L CA 0.057 55.086 54.840 0.315 0.000 0.810 620 L CB 1.567 43.827 42.059 0.336 0.000 1.153 620 L HN 0.723 nan 8.230 nan 0.000 0.439 621 T N 3.065 117.874 114.554 0.425 0.000 2.753 621 T HA 0.456 4.807 4.350 0.000 0.000 0.297 621 T C -0.427 174.519 174.700 0.411 0.000 0.981 621 T CA -0.277 62.037 62.100 0.357 0.000 0.956 621 T CB 0.173 69.289 68.868 0.414 0.000 0.936 621 T HN 0.065 nan 8.240 nan 0.000 0.463 622 F N 2.026 121.928 119.950 -0.080 0.000 2.425 622 F HA 0.683 5.210 4.527 0.000 0.000 0.331 622 F C 0.517 176.315 175.800 -0.004 0.000 1.085 622 F CA -1.488 56.503 58.000 -0.015 0.000 1.028 622 F CB 1.208 40.061 39.000 -0.244 0.000 1.177 622 F HN 0.570 nan 8.300 nan 0.000 0.487 623 A N 1.165 124.175 122.820 0.315 0.000 2.343 623 A HA 0.607 4.927 4.320 0.000 0.000 0.308 623 A C 0.619 178.346 177.584 0.238 0.000 1.092 623 A CA -0.017 52.182 52.037 0.269 0.000 0.751 623 A CB 0.885 20.120 19.000 0.391 0.000 1.203 623 A HN 1.422 nan 8.150 nan 0.000 0.452 624 G N 1.158 109.981 108.800 0.037 0.000 2.304 624 G HA2 0.184 4.144 3.960 0.000 0.000 0.252 624 G HA3 0.184 4.144 3.960 0.000 0.000 0.252 624 G C 1.128 176.198 174.900 0.284 0.000 1.014 624 G CA 0.836 45.966 45.100 0.051 0.000 0.619 624 G HN 2.563 nan 8.290 nan 0.000 0.525 625 G N -1.513 107.482 108.800 0.324 0.000 2.554 625 G HA2 0.682 4.642 3.960 0.000 0.000 0.306 625 G HA3 0.682 4.642 3.960 0.000 0.000 0.306 625 G C -1.723 173.171 174.900 -0.010 0.000 1.320 625 G CA -0.423 44.800 45.100 0.205 0.000 0.800 625 G HN 0.891 nan 8.290 nan 0.000 0.481 626 L N 1.234 122.292 121.223 -0.274 0.000 2.409 626 L HA 0.539 4.879 4.340 0.000 0.000 0.262 626 L C -1.974 174.577 176.870 -0.532 0.000 0.992 626 L CA -1.840 52.620 54.840 -0.632 0.000 0.817 626 L CB 3.002 44.715 42.059 -0.576 0.000 1.350 626 L HN 0.426 nan 8.230 nan 0.000 0.411 627 P HA -0.064 nan 4.420 nan 0.000 0.280 627 P C -0.836 176.323 177.300 -0.234 0.000 1.278 627 P CA -0.259 62.586 63.100 -0.424 0.000 0.787 627 P CB 0.447 31.628 31.700 -0.866 0.000 1.163 628 D N 0.269 120.630 120.400 -0.065 0.000 2.357 628 D HA 0.148 4.789 4.640 0.000 0.000 0.265 628 D C -0.259 176.045 176.300 0.007 0.000 1.334 628 D CA 0.131 54.124 54.000 -0.011 0.000 0.984 628 D CB -0.380 40.443 40.800 0.039 0.000 1.077 628 D HN 0.106 nan 8.370 nan 0.000 0.514 629 V N 1.949 121.850 119.914 -0.023 0.000 2.919 629 V HA 0.710 4.830 4.120 0.000 0.000 0.316 629 V C -2.572 173.519 176.094 -0.005 0.000 1.077 629 V CA -2.152 60.161 62.300 0.021 0.000 0.977 629 V CB 1.369 33.213 31.823 0.035 0.000 1.039 629 V HN 0.193 nan 8.190 nan 0.000 0.441 630 P HA 0.141 nan 4.420 nan 0.000 0.268 630 P C 0.879 178.168 177.300 -0.018 0.000 1.205 630 P CA 0.076 63.170 63.100 -0.009 0.000 0.771 630 P CB 1.218 32.911 31.700 -0.012 0.000 0.858 631 V N 3.001 122.902 119.914 -0.020 0.000 2.527 631 V HA -0.222 3.898 4.120 0.000 0.000 0.255 631 V C 1.347 177.429 176.094 -0.020 0.000 1.081 631 V CA 2.828 65.114 62.300 -0.024 0.000 1.092 631 V CB -1.206 30.607 31.823 -0.018 0.000 0.673 631 V HN 0.773 nan 8.190 nan 0.000 0.470 632 T N -3.135 111.408 114.554 -0.019 0.000 3.235 632 T HA 0.173 4.523 4.350 0.000 0.000 0.251 632 T C 1.434 176.134 174.700 0.000 0.000 1.060 632 T CA 0.678 62.768 62.100 -0.017 0.000 0.949 632 T CB 0.221 69.065 68.868 -0.040 0.000 1.020 632 T HN 0.443 nan 8.240 nan 0.000 0.564 633 S N 1.039 116.742 115.700 0.004 0.000 2.501 633 S HA 0.618 5.088 4.470 0.000 0.000 0.220 633 S C 0.920 175.539 174.600 0.031 0.000 0.997 633 S CA 0.132 58.347 58.200 0.024 0.000 0.919 633 S CB 0.058 63.261 63.200 0.005 0.000 0.778 633 S HN 0.907 nan 8.310 nan 0.000 0.523 634 A N 0.611 123.437 122.820 0.010 0.000 2.566 634 A HA 0.615 4.936 4.320 0.000 0.000 0.290 634 A C -2.571 175.007 177.584 -0.010 0.000 1.071 634 A CA -1.016 51.016 52.037 -0.007 0.000 0.658 634 A CB -0.154 18.818 19.000 -0.047 0.000 1.285 634 A HN -0.047 nan 8.150 nan 0.000 0.427 635 P HA 0.021 nan 4.420 nan 0.000 0.215 635 P C 0.095 177.382 177.300 -0.021 0.000 1.157 635 P CA 1.373 64.466 63.100 -0.013 0.000 0.868 635 P CB 0.064 31.755 31.700 -0.015 0.000 0.788 636 V N -1.785 118.107 119.914 -0.036 0.000 2.823 636 V HA 0.399 4.519 4.120 0.000 0.000 0.312 636 V C 0.626 176.674 176.094 -0.077 0.000 1.072 636 V CA -0.083 62.191 62.300 -0.043 0.000 0.937 636 V CB 1.745 33.548 31.823 -0.034 0.000 1.013 636 V HN 0.069 nan 8.190 nan 0.000 0.430 637 T N -1.409 113.088 114.554 -0.095 0.000 3.186 637 T HA 0.458 4.808 4.350 0.000 0.000 0.292 637 T C 0.451 175.003 174.700 -0.247 0.000 0.915 637 T CA 0.553 62.555 62.100 -0.163 0.000 0.902 637 T CB 0.435 69.217 68.868 -0.143 0.000 1.192 637 T HN 1.009 nan 8.240 nan 0.000 0.563 638 A N 1.431 124.156 122.820 -0.159 0.000 2.304 638 A HA 0.697 5.017 4.320 0.000 0.000 0.271 638 A C -0.309 177.198 177.584 -0.128 0.000 1.091 638 A CA -0.589 51.358 52.037 -0.149 0.000 0.812 638 A CB -0.082 18.924 19.000 0.009 0.000 1.056 638 A HN 0.372 nan 8.150 nan 0.000 0.489 639 F N 0.302 120.289 119.950 0.062 0.000 2.471 639 F HA 0.266 4.793 4.527 0.000 0.000 0.353 639 F C 0.402 176.260 175.800 0.097 0.000 1.113 639 F CA 0.439 58.490 58.000 0.085 0.000 1.262 639 F CB 0.288 39.325 39.000 0.061 0.000 1.146 639 F HN 0.570 nan 8.300 nan 0.000 0.578 640 Y N 3.839 124.229 120.300 0.149 0.000 2.309 640 Y HA 0.368 4.918 4.550 0.000 0.000 0.327 640 Y C -0.151 175.760 175.900 0.019 0.000 1.172 640 Y CA -1.216 56.902 58.100 0.030 0.000 1.280 640 Y CB 0.587 38.995 38.460 -0.088 0.000 1.234 640 Y HN 0.472 nan 8.280 nan 0.000 0.512 641 R N 4.331 124.452 120.500 -0.631 0.000 2.412 641 R HA 0.575 4.915 4.340 0.000 0.000 0.304 641 R C -0.954 174.788 176.300 -0.931 0.000 1.066 641 R CA 0.231 55.928 56.100 -0.672 0.000 0.923 641 R CB 0.428 30.581 30.300 -0.245 0.000 1.156 641 R HN 1.105 nan 8.270 nan 0.000 0.513 642 G N 1.400 109.484 108.800 -1.194 0.000 2.345 642 G HA2 0.010 3.970 3.960 0.000 0.000 0.285 642 G HA3 0.010 3.970 3.960 0.000 0.000 0.285 642 G C -1.623 173.078 174.900 -0.332 0.000 1.297 642 G CA -0.576 44.099 45.100 -0.708 0.000 0.875 642 G HN 0.560 nan 8.290 nan 0.000 0.506 643 c N 0.695 119.390 118.600 0.159 0.000 2.452 643 c HA 0.898 5.468 4.570 0.000 0.000 0.379 643 c C 0.294 174.665 174.090 0.469 0.000 1.275 643 c CA 0.044 56.586 56.329 0.354 0.000 2.056 643 c CB -0.462 42.270 42.510 0.369 0.000 2.506 643 c HN 0.914 nan 8.230 nan 0.000 0.560 644 M N 5.434 125.324 119.600 0.483 0.000 2.296 644 M HA 0.287 4.767 4.480 0.000 0.000 0.268 644 M C -1.203 175.306 176.300 0.348 0.000 1.048 644 M CA 0.106 55.652 55.300 0.410 0.000 0.966 644 M CB 1.708 34.542 32.600 0.391 0.000 1.912 644 M HN 0.638 nan 8.290 nan 0.000 0.484 645 T N 5.796 120.492 114.554 0.236 0.000 2.779 645 T HA 0.631 4.981 4.350 0.000 0.000 0.280 645 T C -0.663 174.139 174.700 0.171 0.000 0.987 645 T CA -0.477 61.724 62.100 0.167 0.000 0.966 645 T CB 0.945 69.844 68.868 0.052 0.000 0.933 645 T HN 0.558 nan 8.240 nan 0.000 0.442 646 L N 3.095 124.405 121.223 0.145 0.000 2.317 646 L HA 0.540 4.880 4.340 0.000 0.000 0.281 646 L C 0.400 177.304 176.870 0.055 0.000 1.024 646 L CA -0.741 54.162 54.840 0.106 0.000 0.810 646 L CB 1.637 43.776 42.059 0.133 0.000 1.240 646 L HN 0.514 nan 8.230 nan 0.000 0.427 647 E N 2.770 122.985 120.200 0.025 0.000 2.141 647 E HA 0.346 4.696 4.350 0.000 0.000 0.259 647 E C -1.297 175.264 176.600 -0.066 0.000 0.883 647 E CA -0.415 55.983 56.400 -0.004 0.000 0.744 647 E CB 2.487 32.202 29.700 0.026 0.000 1.150 647 E HN 0.238 nan 8.360 nan 0.000 0.420 648 V N 4.735 124.606 119.914 -0.072 0.000 2.293 648 V HA 0.156 4.276 4.120 0.000 0.000 0.275 648 V C -0.185 175.872 176.094 -0.062 0.000 1.021 648 V CA -0.638 61.607 62.300 -0.091 0.000 0.815 648 V CB 0.593 32.394 31.823 -0.036 0.000 1.025 648 V HN 0.761 nan 8.190 nan 0.000 0.448 649 N N 4.326 122.997 118.700 -0.048 0.000 2.858 649 N HA -0.156 4.584 4.740 0.000 0.000 0.247 649 N C 0.775 176.265 175.510 -0.032 0.000 1.092 649 N CA 0.833 53.864 53.050 -0.031 0.000 0.675 649 N CB -0.821 37.636 38.487 -0.049 0.000 0.959 649 N HN 0.846 nan 8.380 nan 0.000 0.558 650 R N -2.971 117.512 120.500 -0.028 0.000 3.977 650 R HA -0.267 4.073 4.340 0.000 0.000 0.428 650 R C 0.200 176.492 176.300 -0.013 0.000 1.079 650 R CA 1.613 57.703 56.100 -0.017 0.000 1.269 650 R CB -0.892 29.400 30.300 -0.014 0.000 1.856 650 R HN 0.450 nan 8.270 nan 0.000 0.551 651 R N 0.907 121.394 120.500 -0.023 0.000 2.604 651 R HA 0.415 4.755 4.340 0.000 0.000 0.287 651 R C -0.737 175.552 176.300 -0.018 0.000 0.970 651 R CA -0.888 55.201 56.100 -0.018 0.000 0.946 651 R CB 1.105 31.386 30.300 -0.030 0.000 1.127 651 R HN -0.066 nan 8.270 nan 0.000 0.473 652 L N 4.168 125.390 121.223 -0.002 0.000 2.289 652 L HA 0.344 4.684 4.340 0.000 0.000 0.285 652 L C -0.932 175.941 176.870 0.005 0.000 1.049 652 L CA -0.077 54.766 54.840 0.005 0.000 0.804 652 L CB 1.094 43.163 42.059 0.017 0.000 1.195 652 L HN 0.494 nan 8.230 nan 0.000 0.428 653 L N 4.878 126.098 121.223 -0.006 0.000 2.313 653 L HA 0.250 4.590 4.340 0.000 0.000 0.282 653 L C -0.150 176.784 176.870 0.107 0.000 1.092 653 L CA -0.118 54.718 54.840 -0.007 0.000 0.831 653 L CB 0.612 42.626 42.059 -0.075 0.000 1.159 653 L HN 0.618 nan 8.230 nan 0.000 0.442 654 D N 4.336 124.848 120.400 0.187 0.000 2.412 654 D HA 0.149 4.789 4.640 0.000 0.000 0.224 654 D C 0.994 177.448 176.300 0.256 0.000 1.093 654 D CA -0.337 53.770 54.000 0.178 0.000 0.850 654 D CB 1.460 42.381 40.800 0.201 0.000 1.046 654 D HN 0.434 nan 8.370 nan 0.000 0.507 655 L N 2.684 124.001 121.223 0.156 0.000 2.349 655 L HA -0.145 4.195 4.340 0.000 0.000 0.220 655 L C 1.368 178.314 176.870 0.127 0.000 1.130 655 L CA 0.782 55.694 54.840 0.120 0.000 0.791 655 L CB -0.008 42.054 42.059 0.006 0.000 0.918 655 L HN 0.370 nan 8.230 nan 0.000 0.444 656 D N -0.448 120.084 120.400 0.220 0.000 2.289 656 D HA -0.095 4.545 4.640 0.000 0.000 0.207 656 D C 1.875 178.300 176.300 0.208 0.000 0.966 656 D CA 0.699 54.849 54.000 0.251 0.000 0.868 656 D CB 0.213 41.140 40.800 0.210 0.000 0.943 656 D HN 0.299 nan 8.370 nan 0.000 0.514 657 E N 0.622 120.944 120.200 0.202 0.000 2.474 657 E HA 0.137 4.487 4.350 0.000 0.000 0.194 657 E C 0.850 177.535 176.600 0.143 0.000 1.041 657 E CA -0.133 56.379 56.400 0.187 0.000 0.874 657 E CB 0.332 30.170 29.700 0.230 0.000 0.914 657 E HN 0.114 nan 8.360 nan 0.000 0.498 658 A N 0.849 123.635 122.820 -0.058 0.000 2.433 658 A HA 0.282 4.602 4.320 0.000 0.000 0.250 658 A C 1.395 178.879 177.584 -0.167 0.000 1.113 658 A CA 0.730 52.388 52.037 -0.631 0.000 0.794 658 A CB 0.269 18.683 19.000 -0.977 0.000 1.067 658 A HN 0.176 nan 8.150 nan 0.000 0.510 659 A N -1.556 121.116 122.820 -0.247 0.000 2.095 659 A HA 0.430 4.750 4.320 0.000 0.000 0.212 659 A C 0.214 177.804 177.584 0.009 0.000 1.162 659 A CA 1.220 53.267 52.037 0.018 0.000 0.753 659 A CB -0.077 19.034 19.000 0.185 0.000 0.840 659 A HN 1.463 nan 8.150 nan 0.000 0.468 660 Y N -0.838 119.102 120.300 -0.599 0.000 2.282 660 Y HA 0.416 4.966 4.550 0.000 0.000 0.317 660 Y C -1.089 174.172 175.900 -1.064 0.000 1.236 660 Y CA -0.858 56.785 58.100 -0.762 0.000 1.134 660 Y CB 0.720 38.640 38.460 -0.900 0.000 1.267 660 Y HN 0.000 nan 8.280 nan 0.000 0.410 661 K N 6.224 125.324 120.400 -2.167 0.000 2.274 661 K HA 0.263 4.583 4.320 0.000 0.000 0.262 661 K C -0.829 174.893 176.600 -1.463 0.000 0.961 661 K CA -0.672 54.707 56.287 -1.513 0.000 0.833 661 K CB 0.905 32.611 32.500 -1.323 0.000 1.102 661 K HN 0.984 nan 8.250 nan 0.000 0.436 662 H N 2.337 120.827 119.070 -0.967 0.000 2.948 662 H HA -0.016 4.540 4.556 0.000 0.000 0.351 662 H C 0.293 175.316 175.328 -0.508 0.000 1.079 662 H CA 0.690 56.341 56.048 -0.662 0.000 1.407 662 H CB 1.159 30.682 29.762 -0.398 0.000 1.373 662 H HN 0.723 nan 8.280 nan 0.000 0.605 663 S N 2.535 117.730 115.700 -0.842 0.000 2.402 663 S HA -0.127 4.343 4.470 0.000 0.000 0.229 663 S C 0.933 175.265 174.600 -0.446 0.000 1.021 663 S CA 1.192 59.055 58.200 -0.561 0.000 0.974 663 S CB 0.015 62.966 63.200 -0.415 0.000 0.800 663 S HN 0.663 nan 8.310 nan 0.000 0.484 664 D N 0.898 120.934 120.400 -0.606 0.000 2.352 664 D HA 0.156 4.796 4.640 0.000 0.000 0.232 664 D C 0.130 176.345 176.300 -0.142 0.000 1.055 664 D CA 0.258 54.102 54.000 -0.259 0.000 0.891 664 D CB -0.150 40.553 40.800 -0.163 0.000 0.897 664 D HN 0.384 nan 8.370 nan 0.000 0.529 665 I N 1.341 121.793 120.570 -0.197 0.000 2.342 665 I HA 0.068 4.238 4.170 0.000 0.000 0.291 665 I C 0.390 176.421 176.117 -0.144 0.000 1.010 665 I CA -0.441 60.725 61.300 -0.223 0.000 1.308 665 I CB 1.215 39.012 38.000 -0.337 0.000 1.400 665 I HN -0.173 nan 8.210 nan 0.000 0.488 666 T N 3.108 117.625 114.554 -0.061 0.000 2.727 666 T HA 0.385 4.735 4.350 0.000 0.000 0.298 666 T C 1.085 175.807 174.700 0.037 0.000 0.942 666 T CA -0.576 61.553 62.100 0.049 0.000 0.997 666 T CB 1.611 70.558 68.868 0.131 0.000 0.917 666 T HN 0.700 nan 8.240 nan 0.000 0.487 667 A N 2.871 125.748 122.820 0.094 0.000 1.903 667 A HA -0.158 4.162 4.320 0.000 0.000 0.219 667 A C 1.216 178.817 177.584 0.027 0.000 1.191 667 A CA 1.530 53.632 52.037 0.107 0.000 0.638 667 A CB -0.752 18.445 19.000 0.329 0.000 0.823 667 A HN 0.955 nan 8.150 nan 0.000 0.451 668 H N -1.590 117.552 119.070 0.121 0.000 2.790 668 H HA 0.446 5.002 4.556 0.000 0.000 0.232 668 H C -0.822 174.644 175.328 0.230 0.000 1.313 668 H CA -0.060 56.079 56.048 0.152 0.000 1.011 668 H CB 0.302 30.162 29.762 0.163 0.000 2.105 668 H HN 0.406 nan 8.280 nan 0.000 0.580 669 S N -0.655 115.230 115.700 0.308 0.000 2.584 669 S HA 0.498 4.968 4.470 0.000 0.000 0.280 669 S C -0.862 173.915 174.600 0.296 0.000 1.162 669 S CA -0.699 57.703 58.200 0.337 0.000 0.951 669 S CB 0.359 63.742 63.200 0.305 0.000 1.108 669 S HN 0.195 nan 8.310 nan 0.000 0.464 670 c N 4.528 123.253 118.600 0.209 0.000 2.456 670 c HA 0.813 5.383 4.570 0.000 0.000 0.325 670 c C -2.191 171.784 174.090 -0.191 0.000 1.217 670 c CA -1.320 55.041 56.329 0.052 0.000 1.687 670 c CB 1.528 44.135 42.510 0.161 0.000 2.270 670 c HN 0.761 nan 8.230 nan 0.000 0.499 671 P HA 0.271 nan 4.420 nan 0.000 0.274 671 P C -2.675 174.540 177.300 -0.141 0.000 1.237 671 P CA -1.044 61.608 63.100 -0.747 0.000 0.793 671 P CB 0.197 31.042 31.700 -1.425 0.000 0.977 672 P HA 0.070 nan 4.420 nan 0.000 0.276 672 P C -0.452 176.724 177.300 -0.206 0.000 1.244 672 P CA -0.214 62.843 63.100 -0.072 0.000 0.801 672 P CB 0.552 32.206 31.700 -0.076 0.000 1.006 673 V N 1.804 121.489 119.914 -0.383 0.000 2.387 673 V HA 0.050 4.170 4.120 0.000 0.000 0.260 673 V C 1.128 177.030 176.094 -0.319 0.000 1.054 673 V CA -0.190 61.727 62.300 -0.639 0.000 0.967 673 V CB -0.705 30.771 31.823 -0.579 0.000 1.036 673 V HN 0.618 nan 8.190 nan 0.000 0.481 674 E N 8.365 128.412 120.200 -0.254 0.000 2.406 674 E HA 0.037 4.387 4.350 0.000 0.000 0.247 674 E C -1.897 174.633 176.600 -0.116 0.000 1.160 674 E CA -1.251 55.068 56.400 -0.135 0.000 0.950 674 E CB 0.540 30.189 29.700 -0.085 0.000 0.993 674 E HN 0.545 nan 8.360 nan 0.000 0.472 675 P HA 0.086 nan 4.420 nan 0.000 0.271 675 P C -1.041 176.231 177.300 -0.048 0.000 1.233 675 P CA -0.100 62.957 63.100 -0.071 0.000 0.764 675 P CB 1.426 33.091 31.700 -0.058 0.000 0.825 676 A N 2.984 125.780 122.820 -0.041 0.000 2.373 676 A HA 0.973 5.293 4.320 0.000 0.000 0.291 676 A C -0.379 177.194 177.584 -0.018 0.000 1.171 676 A CA -0.073 51.949 52.037 -0.025 0.000 0.922 676 A CB 1.347 20.336 19.000 -0.020 0.000 1.400 676 A HN 0.754 nan 8.150 nan 0.000 0.474 677 A N 0.000 122.813 122.820 -0.011 0.000 2.254 677 A HA 0.000 4.320 4.320 0.000 0.000 0.244 677 A CA 0.000 nan 52.037 nan 0.000 0.836 677 A CB 0.000 19.000 19.000 0.000 0.000 0.831 677 A HN 0.000 nan 8.150 nan 0.000 0.486