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 1h30_1_A DATA FIRST_RESID 261 DATA SEQUENCE HcDGRGGLKL SQDMDTcEDI LPcVPFSVAK SVKSLYLGRX XXXXPVIRLR DATA SEQUENCE FKRLQPTRLV AEFDFRTFDP EGILLFAGGH QDSTWIVLAL RAGRLELQLR DATA SEQUENCE YNGVGRVTSS GPVINHGMWQ TISVEELARN LVIKVNRDAV MKIAVAGDLF DATA SEQUENCE QPERGLYHLN LTVGGIPFHE KDLVQPINPR LDGcMRSWNW LXXXXXXXXX DATA SEQUENCE TVKVNTRMQc FSVTERGSFY PGSGFAFYSL DYMRXXXXXX XXSTWEVEVV DATA SEQUENCE AHIRPAADTG VLFALWAPDL RAVPLSVALV DYHXXXXXKK QLVVLAVEHT DATA SEQUENCE ALALMEIKVc DGQEHVVTVS LRDGEATLEV DGTRGQSEVS AAQLQERLAV DATA SEQUENCE LERHLRSPVL TFAGGLPDVP VTSAPVTAFY RGcMTLEVNR RLLDLDEAAY DATA SEQUENCE KHSDITAHSc PPVEPAAA 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 261 H HA 0.000 nan 4.556 nan 0.000 0.296 261 H C 0.000 175.323 175.328 -0.009 0.000 0.993 261 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 261 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 262 c N 1.085 119.761 118.600 0.126 0.000 2.531 262 c HA 0.280 4.850 4.570 -0.000 0.000 0.369 262 c C 0.681 174.804 174.090 0.054 0.000 1.258 262 c CA -0.524 55.843 56.329 0.065 0.000 1.876 262 c CB 1.777 44.308 42.510 0.035 0.000 2.256 262 c HN 0.747 nan 8.230 nan 0.000 0.510 263 D N 0.365 120.783 120.400 0.030 0.000 2.479 263 D HA 0.213 4.853 4.640 -0.000 0.000 0.218 263 D C 1.017 177.327 176.300 0.017 0.000 1.131 263 D CA 0.158 54.167 54.000 0.015 0.000 0.916 263 D CB 1.054 41.862 40.800 0.012 0.000 1.022 263 D HN 0.791 nan 8.370 nan 0.000 0.515 264 G N 3.480 112.284 108.800 0.006 0.000 2.418 264 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 264 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 264 G C 1.550 176.454 174.900 0.006 0.000 1.158 264 G CA 0.482 45.585 45.100 0.006 0.000 0.771 264 G HN 0.449 nan 8.290 nan 0.000 0.545 265 R N 0.810 121.285 120.500 -0.043 0.000 2.249 265 R HA 0.014 4.354 4.340 -0.000 0.000 0.230 265 R C 2.171 178.547 176.300 0.127 0.000 1.121 265 R CA 1.591 57.672 56.100 -0.031 0.000 0.997 265 R CB -0.573 29.674 30.300 -0.088 0.000 0.867 265 R HN 0.257 nan 8.270 nan 0.000 0.465 266 G N -1.866 106.980 108.800 0.077 0.000 3.126 266 G HA2 0.275 4.235 3.960 -0.000 0.000 0.224 266 G HA3 0.275 4.235 3.960 -0.000 0.000 0.224 266 G C 0.642 175.587 174.900 0.074 0.000 1.142 266 G CA 0.039 45.186 45.100 0.079 0.000 0.759 266 G HN 0.546 nan 8.290 nan 0.000 0.550 267 G N -0.373 108.477 108.800 0.084 0.000 2.142 267 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 267 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 267 G C 0.017 174.946 174.900 0.047 0.000 1.015 267 G CA 0.205 45.346 45.100 0.070 0.000 0.716 267 G HN 0.505 nan 8.290 nan 0.000 0.508 268 L N -0.594 120.653 121.223 0.041 0.000 2.341 268 L HA 0.858 5.198 4.340 -0.000 0.000 0.267 268 L C 0.200 177.088 176.870 0.030 0.000 1.009 268 L CA -1.140 53.718 54.840 0.031 0.000 0.819 268 L CB 2.374 44.449 42.059 0.025 0.000 1.323 268 L HN 0.369 nan 8.230 nan 0.000 0.425 269 K N 1.105 121.519 120.400 0.022 0.000 2.532 269 K HA 0.569 4.889 4.320 -0.000 0.000 0.265 269 K C -1.485 175.112 176.600 -0.005 0.000 0.948 269 K CA -1.013 55.286 56.287 0.019 0.000 0.842 269 K CB 2.191 34.708 32.500 0.028 0.000 1.392 269 K HN 0.257 nan 8.250 nan 0.000 0.436 270 L N 2.407 123.615 121.223 -0.025 0.000 2.455 270 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 270 L C -0.545 176.267 176.870 -0.097 0.000 1.174 270 L CA 1.075 55.870 54.840 -0.076 0.000 0.869 270 L CB 0.790 42.770 42.059 -0.131 0.000 1.130 270 L HN 0.877 nan 8.230 nan 0.000 0.474 271 S N 3.443 119.088 115.700 -0.092 0.000 2.599 271 S HA 0.707 5.177 4.470 -0.000 0.000 0.294 271 S C -0.111 174.431 174.600 -0.097 0.000 1.094 271 S CA -0.435 57.717 58.200 -0.080 0.000 0.931 271 S CB 1.868 65.045 63.200 -0.038 0.000 1.093 271 S HN 0.802 nan 8.310 nan 0.000 0.488 272 Q N 0.285 120.038 119.800 -0.079 0.000 1.932 272 Q HA -0.239 4.101 4.340 -0.000 0.000 0.407 272 Q C -0.574 175.366 176.000 -0.101 0.000 0.787 272 Q CA 1.836 57.599 55.803 -0.066 0.000 0.852 272 Q CB -1.301 27.413 28.738 -0.040 0.000 3.472 272 Q HN 0.911 nan 8.270 nan 0.000 0.793 273 D N 1.472 121.827 120.400 -0.074 0.000 2.652 273 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 273 D C 0.170 176.410 176.300 -0.100 0.000 1.232 273 D CA 0.427 54.382 54.000 -0.075 0.000 0.863 273 D CB -0.366 40.410 40.800 -0.041 0.000 1.023 273 D HN 0.320 nan 8.370 nan 0.000 0.474 274 M N -0.198 119.310 119.600 -0.154 0.000 2.503 274 M HA -0.232 4.248 4.480 -0.000 0.000 0.199 274 M C -0.093 176.152 176.300 -0.092 0.000 0.466 274 M CA 0.630 55.836 55.300 -0.158 0.000 0.510 274 M CB -0.939 31.550 32.600 -0.184 0.000 1.858 274 M HN 0.031 nan 8.290 nan 0.000 0.799 275 D N -0.029 120.330 120.400 -0.069 0.000 2.355 275 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 275 D C 1.299 177.578 176.300 -0.036 0.000 1.010 275 D CA 1.690 55.664 54.000 -0.044 0.000 0.875 275 D CB 0.545 41.325 40.800 -0.034 0.000 0.966 275 D HN 0.674 nan 8.370 nan 0.000 0.512 276 T N -2.304 112.226 114.554 -0.040 0.000 2.841 276 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 276 T C -0.585 174.098 174.700 -0.029 0.000 1.166 276 T CA -0.824 61.260 62.100 -0.028 0.000 1.007 276 T CB 1.738 70.595 68.868 -0.019 0.000 1.253 276 T HN -0.100 nan 8.240 nan 0.000 0.511 277 c N 1.285 119.876 118.600 -0.015 0.000 2.341 277 c HA 0.827 5.397 4.570 -0.000 0.000 0.338 277 c C 0.332 174.420 174.090 -0.004 0.000 1.257 277 c CA -0.416 55.907 56.329 -0.009 0.000 1.883 277 c CB 0.239 42.751 42.510 0.002 0.000 2.334 277 c HN 1.043 nan 8.230 nan 0.000 0.524 278 E N 1.187 121.386 120.200 -0.002 0.000 2.299 278 E HA 0.291 4.641 4.350 -0.000 0.000 0.265 278 E C -1.099 175.509 176.600 0.013 0.000 0.911 278 E CA -0.588 55.815 56.400 0.004 0.000 0.789 278 E CB 1.148 30.849 29.700 0.001 0.000 1.246 278 E HN 0.622 nan 8.360 nan 0.000 0.427 279 D N 2.156 122.566 120.400 0.016 0.000 2.382 279 D HA 0.181 4.821 4.640 -0.000 0.000 0.245 279 D C -0.111 176.205 176.300 0.027 0.000 1.120 279 D CA 0.235 54.248 54.000 0.023 0.000 0.890 279 D CB 0.774 41.586 40.800 0.021 0.000 1.201 279 D HN 0.362 nan 8.370 nan 0.000 0.433 280 I N 3.379 123.969 120.570 0.033 0.000 2.294 280 I HA 0.107 4.277 4.170 -0.000 0.000 0.295 280 I C 0.183 176.321 176.117 0.036 0.000 1.098 280 I CA -0.219 61.104 61.300 0.038 0.000 1.277 280 I CB 0.194 38.221 38.000 0.046 0.000 1.434 280 I HN 0.053 nan 8.210 nan 0.000 0.498 281 L N 7.819 129.063 121.223 0.036 0.000 2.334 281 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 281 L C -2.185 174.711 176.870 0.044 0.000 1.036 281 L CA -2.031 52.831 54.840 0.037 0.000 0.807 281 L CB 0.963 43.042 42.059 0.034 0.000 1.231 281 L HN 0.291 nan 8.230 nan 0.000 0.438 282 P HA 0.036 nan 4.420 nan 0.000 0.271 282 P C 0.221 177.563 177.300 0.070 0.000 1.220 282 P CA -0.430 62.712 63.100 0.069 0.000 0.768 282 P CB 0.526 32.279 31.700 0.088 0.000 0.848 283 c N 1.433 120.079 118.600 0.077 0.000 2.780 283 c HA 0.352 4.922 4.570 -0.000 0.000 0.267 283 c C 0.484 174.613 174.090 0.064 0.000 1.266 283 c CA -0.362 56.006 56.329 0.065 0.000 1.709 283 c CB -0.787 41.761 42.510 0.064 0.000 1.975 283 c HN 0.294 nan 8.230 nan 0.000 0.582 284 V N 3.037 123.007 119.914 0.093 0.000 2.569 284 V HA 0.515 4.635 4.120 -0.000 0.000 0.301 284 V C -2.501 173.658 176.094 0.108 0.000 1.044 284 V CA -1.010 61.327 62.300 0.062 0.000 0.874 284 V CB 2.259 34.116 31.823 0.056 0.000 1.002 284 V HN 0.193 nan 8.190 nan 0.000 0.424 285 P HA 0.526 nan 4.420 nan 0.000 0.294 285 P C -1.326 175.962 177.300 -0.020 0.000 1.294 285 P CA -0.374 62.773 63.100 0.080 0.000 0.827 285 P CB 1.231 32.950 31.700 0.032 0.000 0.992 286 F N 0.202 120.151 119.950 -0.002 0.000 2.450 286 F HA 0.261 4.788 4.527 -0.000 0.000 0.332 286 F C 1.127 176.857 175.800 -0.118 0.000 1.093 286 F CA -0.228 57.722 58.000 -0.083 0.000 1.003 286 F CB 1.428 40.341 39.000 -0.146 0.000 1.151 286 F HN 0.200 nan 8.300 nan 0.000 0.474 287 S N 1.248 116.939 115.700 -0.015 0.000 2.558 287 S HA 0.116 4.586 4.470 -0.000 0.000 0.291 287 S C 0.735 175.313 174.600 -0.036 0.000 1.306 287 S CA -0.414 57.764 58.200 -0.037 0.000 1.056 287 S CB 0.829 63.991 63.200 -0.063 0.000 0.836 287 S HN 0.486 nan 8.310 nan 0.000 0.504 288 V N 1.307 121.230 119.914 0.015 0.000 3.528 288 V HA 0.228 4.348 4.120 -0.000 0.000 0.294 288 V C 1.040 177.181 176.094 0.078 0.000 1.404 288 V CA 0.127 62.460 62.300 0.056 0.000 1.065 288 V CB -0.634 31.226 31.823 0.062 0.000 0.904 288 V HN 0.948 nan 8.190 nan 0.000 0.435 289 A N 1.652 124.505 122.820 0.056 0.000 2.566 289 A HA 0.244 4.564 4.320 -0.000 0.000 0.245 289 A C 0.454 178.101 177.584 0.104 0.000 1.056 289 A CA 0.801 52.877 52.037 0.064 0.000 0.757 289 A CB -0.006 19.022 19.000 0.047 0.000 0.979 289 A HN 0.273 nan 8.150 nan 0.000 0.508 290 K N 1.363 121.815 120.400 0.087 0.000 2.221 290 K HA 0.456 4.776 4.320 -0.000 0.000 0.243 290 K C -0.333 176.315 176.600 0.080 0.000 0.968 290 K CA -0.503 55.837 56.287 0.088 0.000 0.846 290 K CB 1.924 34.458 32.500 0.056 0.000 1.141 290 K HN 0.560 nan 8.250 nan 0.000 0.434 291 S N 1.653 117.408 115.700 0.092 0.000 2.466 291 S HA 0.125 4.595 4.470 -0.000 0.000 0.313 291 S C 1.328 175.970 174.600 0.070 0.000 1.078 291 S CA -0.602 57.649 58.200 0.085 0.000 1.115 291 S CB -0.038 63.243 63.200 0.135 0.000 1.006 291 S HN 0.361 nan 8.310 nan 0.000 0.487 292 V N 5.824 125.767 119.914 0.048 0.000 2.278 292 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 292 V C 1.740 177.871 176.094 0.061 0.000 1.062 292 V CA 1.759 64.088 62.300 0.049 0.000 1.038 292 V CB -0.400 31.442 31.823 0.032 0.000 0.646 292 V HN 0.744 nan 8.190 nan 0.000 0.447 293 K N 1.001 121.412 120.400 0.017 0.000 3.041 293 K HA 0.197 4.517 4.320 -0.000 0.000 0.243 293 K C 0.241 176.806 176.600 -0.059 0.000 1.167 293 K CA 0.057 56.334 56.287 -0.017 0.000 1.235 293 K CB 0.051 32.488 32.500 -0.105 0.000 1.205 293 K HN 0.651 nan 8.250 nan 0.000 0.448 294 S N -0.238 115.523 115.700 0.102 0.000 2.632 294 S HA 0.624 5.094 4.470 -0.000 0.000 0.289 294 S C -1.255 173.582 174.600 0.394 0.000 1.115 294 S CA -1.104 57.213 58.200 0.195 0.000 0.889 294 S CB 1.688 65.022 63.200 0.223 0.000 1.116 294 S HN 0.135 nan 8.310 nan 0.000 0.486 295 L N 1.969 123.504 121.223 0.520 0.000 2.381 295 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 295 L C -1.562 175.518 176.870 0.350 0.000 0.988 295 L CA -0.660 54.444 54.840 0.440 0.000 0.824 295 L CB 1.607 43.959 42.059 0.488 0.000 1.263 295 L HN 0.865 nan 8.230 nan 0.000 0.410 296 Y N 5.167 125.532 120.300 0.108 0.000 2.350 296 Y HA 0.384 4.933 4.550 -0.000 0.000 0.340 296 Y C 0.286 176.205 175.900 0.031 0.000 1.006 296 Y CA -0.668 57.454 58.100 0.037 0.000 1.166 296 Y CB 1.002 39.434 38.460 -0.047 0.000 1.168 296 Y HN 0.729 nan 8.280 nan 0.000 0.502 297 L N 5.501 126.538 121.223 -0.310 0.000 2.492 297 L HA 0.174 4.514 4.340 -0.000 0.000 0.223 297 L C 1.543 178.043 176.870 -0.617 0.000 1.132 297 L CA 0.316 54.955 54.840 -0.336 0.000 0.850 297 L CB -0.673 41.324 42.059 -0.103 0.000 0.966 297 L HN 0.836 nan 8.230 nan 0.000 0.454 298 G N 0.305 108.248 108.800 -1.428 0.000 2.699 298 G HA2 0.335 4.295 3.960 -0.000 0.000 0.246 298 G HA3 0.335 4.295 3.960 -0.000 0.000 0.246 298 G C -0.029 174.531 174.900 -0.567 0.000 1.219 298 G CA -0.177 44.279 45.100 -1.073 0.000 0.866 298 G HN 0.345 nan 8.290 nan 0.000 0.572 306 V N -0.630 119.186 119.914 -0.165 0.000 2.913 306 V HA 0.205 4.325 4.120 -0.000 0.000 0.260 306 V C 0.618 176.620 176.094 -0.153 0.000 1.098 306 V CA 1.210 63.421 62.300 -0.148 0.000 1.121 306 V CB -0.559 31.178 31.823 -0.143 0.000 0.714 306 V HN 0.469 nan 8.190 nan 0.000 0.487 307 I N 0.586 121.049 120.570 -0.178 0.000 2.710 307 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 307 I C -0.979 175.014 176.117 -0.206 0.000 1.318 307 I CA -0.725 60.458 61.300 -0.194 0.000 1.045 307 I CB 2.327 40.185 38.000 -0.235 0.000 1.307 307 I HN 0.090 nan 8.210 nan 0.000 0.424 308 R N 6.848 127.233 120.500 -0.191 0.000 2.437 308 R HA 0.770 5.110 4.340 -0.000 0.000 0.310 308 R C -1.356 174.826 176.300 -0.196 0.000 0.955 308 R CA -0.855 55.135 56.100 -0.183 0.000 0.851 308 R CB 2.323 32.528 30.300 -0.158 0.000 1.161 308 R HN 0.486 nan 8.270 nan 0.000 0.446 309 L N 2.505 123.609 121.223 -0.199 0.000 2.341 309 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 309 L C -0.028 176.746 176.870 -0.161 0.000 1.009 309 L CA -1.053 53.645 54.840 -0.236 0.000 0.819 309 L CB 2.163 44.058 42.059 -0.273 0.000 1.323 309 L HN 0.413 nan 8.230 nan 0.000 0.425 310 R N 1.575 121.903 120.500 -0.286 0.000 2.532 310 R HA 0.506 4.846 4.340 -0.000 0.000 0.297 310 R C -1.746 174.374 176.300 -0.299 0.000 0.984 310 R CA -0.478 55.517 56.100 -0.175 0.000 0.884 310 R CB 1.974 32.167 30.300 -0.178 0.000 1.182 310 R HN 0.299 nan 8.270 nan 0.000 0.442 311 F N 2.638 122.513 119.950 -0.126 0.000 2.359 311 F HA 0.354 4.881 4.527 -0.000 0.000 0.369 311 F C -0.088 175.729 175.800 0.028 0.000 1.084 311 F CA -1.143 56.844 58.000 -0.021 0.000 1.096 311 F CB 1.192 40.228 39.000 0.059 0.000 1.335 311 F HN 0.075 nan 8.300 nan 0.000 0.457 312 K N 2.659 123.102 120.400 0.072 0.000 2.292 312 K HA 0.368 4.688 4.320 -0.000 0.000 0.290 312 K C -0.091 176.672 176.600 0.272 0.000 1.083 312 K CA -0.236 56.081 56.287 0.050 0.000 0.918 312 K CB 0.397 32.832 32.500 -0.108 0.000 1.089 312 K HN 0.284 nan 8.250 nan 0.000 0.473 313 R N 2.994 123.766 120.500 0.454 0.000 2.393 313 R HA 0.368 4.708 4.340 -0.000 0.000 0.315 313 R C -1.407 175.111 176.300 0.362 0.000 0.952 313 R CA -0.879 55.449 56.100 0.380 0.000 0.842 313 R CB 0.536 31.078 30.300 0.402 0.000 1.163 313 R HN 0.481 nan 8.270 nan 0.000 0.450 314 L N 4.352 125.722 121.223 0.245 0.000 2.305 314 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 314 L C -0.860 176.106 176.870 0.160 0.000 1.085 314 L CA 0.713 55.697 54.840 0.240 0.000 0.813 314 L CB 0.526 42.678 42.059 0.155 0.000 1.157 314 L HN 0.881 nan 8.230 nan 0.000 0.436 315 Q N 3.911 123.831 119.800 0.200 0.000 3.064 315 Q HA -0.091 4.249 4.340 -0.000 0.000 0.093 315 Q C -2.498 173.196 176.000 -0.510 0.000 1.606 315 Q CA -0.546 55.220 55.803 -0.063 0.000 0.304 315 Q CB -0.540 28.167 28.738 -0.051 0.000 0.579 315 Q HN 0.546 nan 8.270 nan 0.000 0.322 316 P HA 0.023 nan 4.420 nan 0.000 0.266 316 P C -0.795 176.111 177.300 -0.657 0.000 1.180 316 P CA 0.645 63.096 63.100 -1.082 0.000 0.765 316 P CB 0.846 32.173 31.700 -0.622 0.000 0.806 317 T N 1.863 115.986 114.554 -0.718 0.000 2.886 317 T HA 0.401 4.751 4.350 -0.000 0.000 0.330 317 T C -1.309 172.996 174.700 -0.659 0.000 1.488 317 T CA -0.897 60.806 62.100 -0.661 0.000 1.054 317 T CB 0.872 69.281 68.868 -0.766 0.000 1.348 317 T HN 0.205 nan 8.240 nan 0.000 0.489 318 R N 1.856 122.153 120.500 -0.339 0.000 2.604 318 R HA 0.598 4.938 4.340 -0.000 0.000 0.287 318 R C -0.542 175.767 176.300 0.014 0.000 0.970 318 R CA -0.983 55.052 56.100 -0.109 0.000 0.946 318 R CB 1.448 31.720 30.300 -0.046 0.000 1.127 318 R HN 0.520 nan 8.270 nan 0.000 0.473 319 L N 2.445 123.775 121.223 0.179 0.000 2.453 319 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 319 L C -0.969 175.961 176.870 0.100 0.000 1.182 319 L CA 0.410 55.361 54.840 0.184 0.000 0.858 319 L CB 0.991 43.133 42.059 0.139 0.000 1.120 319 L HN 0.294 nan 8.230 nan 0.000 0.474 320 V N 4.742 124.716 119.914 0.099 0.000 2.668 320 V HA 0.889 5.009 4.120 -0.000 0.000 0.304 320 V C -0.444 175.747 176.094 0.162 0.000 1.071 320 V CA -0.088 62.270 62.300 0.098 0.000 0.894 320 V CB 1.267 33.130 31.823 0.066 0.000 1.008 320 V HN 1.117 nan 8.190 nan 0.000 0.425 321 A N 3.720 126.654 122.820 0.191 0.000 2.547 321 A HA 0.917 5.237 4.320 -0.000 0.000 0.297 321 A C -1.105 176.586 177.584 0.179 0.000 1.056 321 A CA -0.523 51.706 52.037 0.320 0.000 0.688 321 A CB 2.112 21.472 19.000 0.599 0.000 1.282 321 A HN 0.850 nan 8.150 nan 0.000 0.400 322 E N 0.915 121.162 120.200 0.079 0.000 2.331 322 E HA 0.758 5.108 4.350 -0.000 0.000 0.275 322 E C -1.652 174.916 176.600 -0.052 0.000 0.895 322 E CA -0.581 55.770 56.400 -0.083 0.000 0.753 322 E CB 1.743 31.386 29.700 -0.095 0.000 1.216 322 E HN 1.031 nan 8.360 nan 0.000 0.434 323 F N -0.008 119.908 119.950 -0.058 0.000 2.741 323 F HA 0.505 5.032 4.527 -0.000 0.000 0.311 323 F C -1.461 174.368 175.800 0.049 0.000 1.149 323 F CA -1.197 56.772 58.000 -0.051 0.000 0.930 323 F CB 0.725 39.770 39.000 0.076 0.000 1.312 323 F HN 0.143 nan 8.300 nan 0.000 0.450 324 D N 1.242 121.796 120.400 0.256 0.000 2.210 324 D HA 0.555 5.195 4.640 -0.000 0.000 0.249 324 D C -1.516 175.247 176.300 0.771 0.000 1.062 324 D CA 0.264 54.452 54.000 0.314 0.000 0.891 324 D CB 1.654 42.457 40.800 0.005 0.000 1.186 324 D HN 0.571 nan 8.370 nan 0.000 0.432 325 F N 1.434 121.728 119.950 0.573 0.000 2.588 325 F HA 0.561 5.088 4.527 -0.000 0.000 0.310 325 F C -1.200 174.671 175.800 0.118 0.000 1.082 325 F CA -0.854 57.413 58.000 0.446 0.000 0.929 325 F CB 1.596 40.842 39.000 0.409 0.000 1.254 325 F HN 0.180 nan 8.300 nan 0.000 0.455 326 R N 3.463 123.304 120.500 -1.099 0.000 2.566 326 R HA 0.628 4.968 4.340 -0.000 0.000 0.271 326 R C -1.944 173.625 176.300 -1.219 0.000 1.071 326 R CA -0.318 55.059 56.100 -1.205 0.000 0.915 326 R CB 2.108 31.381 30.300 -1.711 0.000 1.228 326 R HN 0.903 nan 8.270 nan 0.000 0.449 327 T N 2.208 116.196 114.554 -0.944 0.000 2.843 327 T HA 0.339 4.689 4.350 -0.000 0.000 0.337 327 T C -1.104 173.299 174.700 -0.495 0.000 1.754 327 T CA -0.442 61.279 62.100 -0.632 0.000 1.052 327 T CB 0.841 69.425 68.868 -0.473 0.000 1.588 327 T HN 0.479 nan 8.240 nan 0.000 0.493 328 F N 0.311 120.188 119.950 -0.120 0.000 2.724 328 F HA 0.317 4.844 4.527 0.000 0.000 0.306 328 F C 1.080 176.818 175.800 -0.104 0.000 1.100 328 F CA -0.620 57.340 58.000 -0.067 0.000 1.255 328 F CB 0.740 39.744 39.000 0.007 0.000 1.072 328 F HN 0.422 nan 8.300 nan 0.000 0.589 329 D N 2.219 122.630 120.400 0.019 0.000 2.401 329 D HA 0.031 4.671 4.640 -0.000 0.000 0.254 329 D C -1.845 174.359 176.300 -0.160 0.000 1.192 329 D CA -1.724 52.126 54.000 -0.251 0.000 0.885 329 D CB 1.464 42.199 40.800 -0.109 0.000 1.147 329 D HN 0.022 nan 8.370 nan 0.000 0.478 330 P HA 0.033 nan 4.420 nan 0.000 0.229 330 P C -0.230 177.047 177.300 -0.039 0.000 1.160 330 P CA 0.538 63.588 63.100 -0.083 0.000 0.777 330 P CB 0.430 32.089 31.700 -0.069 0.000 0.814 331 E N -0.940 119.230 120.200 -0.051 0.000 2.366 331 E HA 0.566 4.916 4.350 -0.000 0.000 0.278 331 E C -0.866 175.740 176.600 0.011 0.000 0.923 331 E CA -0.910 55.488 56.400 -0.004 0.000 0.761 331 E CB 1.666 31.370 29.700 0.007 0.000 1.231 331 E HN 0.048 nan 8.360 nan 0.000 0.443 332 G N 1.828 110.636 108.800 0.014 0.000 2.356 332 G HA2 0.199 4.159 3.960 -0.000 0.000 0.300 332 G HA3 0.199 4.159 3.960 -0.000 0.000 0.300 332 G C -1.651 173.242 174.900 -0.011 0.000 1.331 332 G CA -0.893 44.211 45.100 0.006 0.000 0.905 332 G HN 0.456 nan 8.290 nan 0.000 0.587 333 I N 1.135 121.682 120.570 -0.038 0.000 2.378 333 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 333 I C 0.766 176.837 176.117 -0.077 0.000 0.992 333 I CA -0.705 60.560 61.300 -0.059 0.000 1.154 333 I CB 1.727 39.671 38.000 -0.093 0.000 1.315 333 I HN 0.387 nan 8.210 nan 0.000 0.448 334 L N 6.962 128.125 121.223 -0.101 0.000 2.145 334 L HA 0.261 4.601 4.340 -0.000 0.000 0.201 334 L C 0.333 177.121 176.870 -0.137 0.000 1.075 334 L CA 1.152 55.896 54.840 -0.160 0.000 0.773 334 L CB -0.107 41.797 42.059 -0.259 0.000 0.936 334 L HN 0.548 nan 8.230 nan 0.000 0.451 335 L N -4.706 116.472 121.223 -0.076 0.000 2.940 335 L HA 0.514 4.854 4.340 -0.000 0.000 0.270 335 L C -1.707 175.181 176.870 0.030 0.000 1.030 335 L CA -1.024 53.781 54.840 -0.058 0.000 0.928 335 L CB 1.985 43.991 42.059 -0.088 0.000 1.506 335 L HN -0.124 nan 8.230 nan 0.000 0.405 336 F N 1.281 121.135 119.950 -0.161 0.000 2.563 336 F HA 0.941 5.468 4.527 -0.000 0.000 0.316 336 F C -0.967 174.762 175.800 -0.118 0.000 1.076 336 F CA 0.032 57.946 58.000 -0.143 0.000 0.921 336 F CB 2.169 41.002 39.000 -0.279 0.000 1.209 336 F HN 0.917 nan 8.300 nan 0.000 0.462 337 A N 3.496 125.693 122.820 -1.038 0.000 2.488 337 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 337 A C -0.379 176.674 177.584 -0.885 0.000 1.045 337 A CA 0.070 51.643 52.037 -0.773 0.000 0.703 337 A CB 0.955 19.750 19.000 -0.342 0.000 1.271 337 A HN 2.080 nan 8.150 nan 0.000 0.400 338 G N 0.237 108.656 108.800 -0.634 0.000 2.288 338 G HA2 0.557 4.517 3.960 -0.000 0.000 0.227 338 G HA3 0.557 4.517 3.960 -0.000 0.000 0.227 338 G C 0.153 174.999 174.900 -0.090 0.000 1.339 338 G CA 0.310 45.220 45.100 -0.316 0.000 1.057 338 G HN 1.923 nan 8.290 nan 0.000 0.470 339 G N -1.924 106.924 108.800 0.080 0.000 3.211 339 G HA2 0.589 4.549 3.960 -0.000 0.000 0.167 339 G HA3 0.589 4.549 3.960 -0.000 0.000 0.167 339 G C -0.414 174.580 174.900 0.157 0.000 1.212 339 G CA -0.452 44.678 45.100 0.050 0.000 0.928 339 G HN 0.759 nan 8.290 nan 0.000 0.607 340 H N 1.051 120.233 119.070 0.187 0.000 3.038 340 H HA -0.021 4.535 4.556 -0.000 0.000 0.338 340 H C 1.496 176.935 175.328 0.185 0.000 1.041 340 H CA 0.365 56.498 56.048 0.141 0.000 1.394 340 H CB 1.165 30.974 29.762 0.079 0.000 1.357 340 H HN 0.522 nan 8.280 nan 0.000 0.600 341 Q N 2.548 122.443 119.800 0.158 0.000 2.325 341 Q HA -0.195 4.145 4.340 -0.000 0.000 0.211 341 Q C 0.530 176.641 176.000 0.186 0.000 0.988 341 Q CA 1.941 57.700 55.803 -0.074 0.000 0.887 341 Q CB 0.066 28.533 28.738 -0.451 0.000 0.915 341 Q HN 0.785 nan 8.270 nan 0.000 0.440 342 D N -1.640 118.861 120.400 0.167 0.000 2.369 342 D HA 0.079 4.719 4.640 -0.000 0.000 0.211 342 D C 0.676 177.049 176.300 0.121 0.000 1.077 342 D CA -0.046 54.025 54.000 0.118 0.000 0.842 342 D CB 0.322 41.151 40.800 0.049 0.000 0.947 342 D HN -0.012 nan 8.370 nan 0.000 0.509 343 S N 0.433 116.250 115.700 0.196 0.000 3.651 343 S HA 0.309 4.779 4.470 -0.000 0.000 0.201 343 S C 0.657 175.255 174.600 -0.005 0.000 1.028 343 S CA -0.054 58.215 58.200 0.115 0.000 1.564 343 S CB 0.371 63.670 63.200 0.165 0.000 0.787 343 S HN 0.455 nan 8.310 nan 0.000 0.627 344 T N 0.544 115.063 114.554 -0.058 0.000 2.841 344 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 344 T C -0.951 173.638 174.700 -0.186 0.000 1.000 344 T CA -0.834 61.049 62.100 -0.362 0.000 0.977 344 T CB 1.172 69.716 68.868 -0.540 0.000 0.979 344 T HN 0.817 nan 8.240 nan 0.000 0.446 345 W N 2.457 123.576 121.300 -0.301 0.000 2.982 345 W HA 0.620 5.280 4.660 -0.000 0.000 0.344 345 W C -2.278 174.152 176.519 -0.149 0.000 1.215 345 W CA -1.589 55.597 57.345 -0.265 0.000 1.182 345 W CB 0.472 29.844 29.460 -0.146 0.000 1.437 345 W HN 0.941 nan 8.180 nan 0.000 0.570 346 I N -0.148 120.597 120.570 0.291 0.000 2.865 346 I HA 0.862 5.032 4.170 -0.000 0.000 0.302 346 I C -1.603 174.730 176.117 0.360 0.000 1.140 346 I CA -1.326 60.160 61.300 0.310 0.000 1.021 346 I CB 2.020 40.100 38.000 0.132 0.000 1.233 346 I HN 0.164 nan 8.210 nan 0.000 0.427 347 V N 4.747 124.893 119.914 0.386 0.000 2.623 347 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 347 V C -0.870 175.328 176.094 0.173 0.000 1.054 347 V CA -0.509 61.956 62.300 0.276 0.000 0.882 347 V CB 1.999 34.027 31.823 0.341 0.000 1.002 347 V HN 0.600 nan 8.190 nan 0.000 0.424 348 L N 5.273 126.560 121.223 0.106 0.000 2.272 348 L HA 0.927 5.267 4.340 -0.000 0.000 0.289 348 L C 0.142 177.029 176.870 0.028 0.000 1.032 348 L CA 0.373 55.258 54.840 0.074 0.000 0.810 348 L CB 0.841 42.953 42.059 0.088 0.000 1.205 348 L HN 0.841 nan 8.230 nan 0.000 0.422 349 A N 4.337 127.171 122.820 0.024 0.000 2.507 349 A HA 0.887 5.207 4.320 -0.000 0.000 0.284 349 A C -1.938 175.645 177.584 -0.000 0.000 1.281 349 A CA -0.586 51.452 52.037 0.002 0.000 0.744 349 A CB 1.226 20.241 19.000 0.024 0.000 1.332 349 A HN 0.570 nan 8.150 nan 0.000 0.454 350 L N 0.006 121.234 121.223 0.009 0.000 2.408 350 L HA 0.759 5.099 4.340 -0.000 0.000 0.268 350 L C -0.382 176.503 176.870 0.025 0.000 0.986 350 L CA -0.128 54.726 54.840 0.023 0.000 0.820 350 L CB 1.898 43.985 42.059 0.046 0.000 1.303 350 L HN 0.776 nan 8.230 nan 0.000 0.411 351 R N 3.815 124.331 120.500 0.026 0.000 2.533 351 R HA 0.640 4.980 4.340 -0.000 0.000 0.288 351 R C -0.032 176.282 176.300 0.024 0.000 1.039 351 R CA 0.214 56.329 56.100 0.025 0.000 0.909 351 R CB 1.689 32.007 30.300 0.031 0.000 1.195 351 R HN 0.937 nan 8.270 nan 0.000 0.438 352 A N 2.595 125.427 122.820 0.019 0.000 2.826 352 A HA -0.201 4.119 4.320 -0.000 0.000 0.274 352 A C 1.069 178.665 177.584 0.019 0.000 1.443 352 A CA 1.720 53.769 52.037 0.020 0.000 0.833 352 A CB -2.128 16.887 19.000 0.024 0.000 1.023 352 A HN 1.873 nan 8.150 nan 0.000 0.600 353 G N -2.596 106.213 108.800 0.015 0.000 2.179 353 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 353 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 353 G C 0.144 175.057 174.900 0.022 0.000 0.977 353 G CA 0.968 46.078 45.100 0.016 0.000 0.641 353 G HN 1.245 nan 8.290 nan 0.000 0.533 354 R N -0.449 120.067 120.500 0.027 0.000 2.604 354 R HA 0.665 5.005 4.340 -0.000 0.000 0.287 354 R C 0.534 176.852 176.300 0.030 0.000 0.970 354 R CA -0.965 55.153 56.100 0.030 0.000 0.946 354 R CB 1.342 31.660 30.300 0.031 0.000 1.127 354 R HN 0.164 nan 8.270 nan 0.000 0.473 355 L N 1.950 123.191 121.223 0.030 0.000 2.490 355 L HA 0.069 4.409 4.340 -0.000 0.000 0.274 355 L C 0.333 177.220 176.870 0.028 0.000 1.201 355 L CA 0.808 55.662 54.840 0.024 0.000 0.869 355 L CB 0.394 42.466 42.059 0.021 0.000 1.123 355 L HN 0.627 nan 8.230 nan 0.000 0.484 356 E N 3.699 123.917 120.200 0.031 0.000 2.275 356 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 356 E C -1.742 174.891 176.600 0.056 0.000 0.882 356 E CA -0.879 55.546 56.400 0.042 0.000 0.758 356 E CB 2.172 31.900 29.700 0.046 0.000 1.195 356 E HN 0.349 nan 8.360 nan 0.000 0.419 357 L N 3.794 125.053 121.223 0.060 0.000 2.305 357 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 357 L C -1.176 175.750 176.870 0.093 0.000 1.013 357 L CA -0.086 54.801 54.840 0.078 0.000 0.819 357 L CB 1.497 43.593 42.059 0.060 0.000 1.227 357 L HN 0.560 nan 8.230 nan 0.000 0.417 358 Q N 4.751 124.639 119.800 0.146 0.000 2.312 358 Q HA 0.730 5.070 4.340 -0.000 0.000 0.263 358 Q C -1.617 174.464 176.000 0.135 0.000 0.995 358 Q CA -0.838 55.064 55.803 0.165 0.000 0.853 358 Q CB 2.429 31.335 28.738 0.280 0.000 1.300 358 Q HN 0.523 nan 8.270 nan 0.000 0.448 359 L N 1.295 122.507 121.223 -0.018 0.000 2.409 359 L HA 0.615 4.955 4.340 -0.000 0.000 0.262 359 L C -0.704 175.937 176.870 -0.381 0.000 0.992 359 L CA -0.600 54.158 54.840 -0.138 0.000 0.817 359 L CB 1.993 44.078 42.059 0.044 0.000 1.350 359 L HN 0.475 nan 8.230 nan 0.000 0.411 360 R N 1.144 121.230 120.500 -0.690 0.000 2.507 360 R HA 0.515 4.855 4.340 -0.000 0.000 0.298 360 R C -1.945 174.084 176.300 -0.452 0.000 1.087 360 R CA -0.507 55.177 56.100 -0.692 0.000 0.917 360 R CB 0.870 30.392 30.300 -1.298 0.000 1.173 360 R HN 0.568 nan 8.270 nan 0.000 0.472 361 Y N 4.122 124.246 120.300 -0.294 0.000 2.478 361 Y HA 0.307 4.857 4.550 -0.000 0.000 0.329 361 Y C -0.192 175.638 175.900 -0.117 0.000 0.967 361 Y CA -0.922 57.073 58.100 -0.175 0.000 1.255 361 Y CB 1.387 39.774 38.460 -0.122 0.000 1.103 361 Y HN 0.687 nan 8.280 nan 0.000 0.497 362 N N 2.747 121.415 118.700 -0.055 0.000 2.771 362 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 362 N C 1.098 176.596 175.510 -0.021 0.000 1.069 362 N CA 1.172 54.212 53.050 -0.017 0.000 0.688 362 N CB -1.104 37.396 38.487 0.021 0.000 0.928 362 N HN 1.099 nan 8.380 nan 0.000 0.551 363 G N -2.237 106.533 108.800 -0.049 0.000 2.435 363 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.245 363 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.245 363 G C 0.167 175.039 174.900 -0.046 0.000 1.073 363 G CA 0.463 45.543 45.100 -0.034 0.000 0.638 363 G HN 0.613 nan 8.290 nan 0.000 0.521 364 V N 2.157 122.047 119.914 -0.039 0.000 2.479 364 V HA 0.552 4.672 4.120 -0.000 0.000 0.281 364 V C 1.156 177.211 176.094 -0.066 0.000 1.031 364 V CA 0.338 62.618 62.300 -0.033 0.000 1.038 364 V CB 0.933 32.749 31.823 -0.013 0.000 0.981 364 V HN 0.857 nan 8.190 nan 0.000 0.478 365 G N 5.117 113.882 108.800 -0.059 0.000 2.388 365 G HA2 0.740 4.700 3.960 -0.000 0.000 0.330 365 G HA3 0.740 4.700 3.960 -0.000 0.000 0.330 365 G C -0.594 174.281 174.900 -0.041 0.000 1.142 365 G CA -0.745 44.308 45.100 -0.078 0.000 0.908 365 G HN 0.639 nan 8.290 nan 0.000 0.473 366 R N -0.451 120.022 120.500 -0.045 0.000 2.836 366 R HA 0.731 5.071 4.340 -0.000 0.000 0.269 366 R C -1.756 174.546 176.300 0.002 0.000 1.010 366 R CA -0.891 55.196 56.100 -0.021 0.000 0.930 366 R CB 2.854 33.130 30.300 -0.039 0.000 1.218 366 R HN 0.492 nan 8.270 nan 0.000 0.473 367 V N 0.881 120.804 119.914 0.015 0.000 2.817 367 V HA 0.678 4.798 4.120 -0.000 0.000 0.303 367 V C -1.399 174.711 176.094 0.026 0.000 1.151 367 V CA -0.132 62.189 62.300 0.035 0.000 0.929 367 V CB 2.204 34.060 31.823 0.056 0.000 1.030 367 V HN 0.981 nan 8.190 nan 0.000 0.427 368 T N 2.135 116.707 114.554 0.029 0.000 2.883 368 T HA 0.900 5.250 4.350 -0.000 0.000 0.301 368 T C -0.646 174.071 174.700 0.028 0.000 1.158 368 T CA -0.156 61.957 62.100 0.022 0.000 1.007 368 T CB 1.860 70.734 68.868 0.010 0.000 1.186 368 T HN 1.760 nan 8.240 nan 0.000 0.499 369 S N 0.451 116.166 115.700 0.024 0.000 2.543 369 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 369 S C -0.812 173.802 174.600 0.022 0.000 1.148 369 S CA -0.809 57.407 58.200 0.026 0.000 0.914 369 S CB 1.645 64.863 63.200 0.030 0.000 1.096 369 S HN 0.852 nan 8.310 nan 0.000 0.471 370 S N 0.710 116.423 115.700 0.023 0.000 2.766 370 S HA 0.715 5.185 4.470 -0.000 0.000 0.307 370 S C 1.374 175.990 174.600 0.026 0.000 1.121 370 S CA -0.413 57.800 58.200 0.022 0.000 0.980 370 S CB 0.977 64.189 63.200 0.019 0.000 1.159 370 S HN 1.130 nan 8.310 nan 0.000 0.546 371 G N 0.960 109.776 108.800 0.026 0.000 2.708 371 G HA2 0.073 4.033 3.960 -0.000 0.000 0.210 371 G HA3 0.073 4.033 3.960 -0.000 0.000 0.210 371 G C -2.200 172.724 174.900 0.040 0.000 1.141 371 G CA -0.086 45.032 45.100 0.031 0.000 0.788 371 G HN 0.382 nan 8.290 nan 0.000 0.531 372 P HA 0.199 nan 4.420 nan 0.000 0.274 372 P C -0.054 177.282 177.300 0.059 0.000 1.291 372 P CA -0.286 62.847 63.100 0.056 0.000 0.815 372 P CB 1.447 33.178 31.700 0.052 0.000 0.897 373 V N 5.882 125.841 119.914 0.076 0.000 2.470 373 V HA 0.059 4.179 4.120 -0.000 0.000 0.276 373 V C 0.837 176.952 176.094 0.035 0.000 1.040 373 V CA 0.481 62.821 62.300 0.067 0.000 1.008 373 V CB -0.209 31.674 31.823 0.100 0.000 0.990 373 V HN 0.393 nan 8.190 nan 0.000 0.477 374 I N 5.869 126.397 120.570 -0.070 0.000 4.139 374 I HA 0.138 4.308 4.170 -0.000 0.000 0.320 374 I C 1.320 177.124 176.117 -0.522 0.000 1.290 374 I CA 0.423 61.572 61.300 -0.251 0.000 1.253 374 I CB -0.624 37.375 38.000 -0.002 0.000 1.122 374 I HN 0.828 nan 8.210 nan 0.000 0.421 375 N N 2.185 120.733 118.700 -0.253 0.000 2.878 375 N HA -0.098 4.642 4.740 -0.000 0.000 0.282 375 N C 0.643 176.100 175.510 -0.090 0.000 1.284 375 N CA 0.011 52.949 53.050 -0.185 0.000 1.053 375 N CB -0.810 37.661 38.487 -0.027 0.000 1.382 375 N HN 0.441 nan 8.380 nan 0.000 0.529 376 H N -2.988 116.076 119.070 -0.009 0.000 2.551 376 H HA 0.368 4.924 4.556 -0.000 0.000 0.271 376 H C 1.413 176.657 175.328 -0.141 0.000 0.984 376 H CA -0.212 55.863 56.048 0.044 0.000 1.164 376 H CB -0.150 29.633 29.762 0.035 0.000 1.437 376 H HN 0.287 nan 8.280 nan 0.000 0.550 377 G N 0.160 108.687 108.800 -0.455 0.000 2.184 377 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 377 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 377 G C 0.108 174.731 174.900 -0.461 0.000 0.975 377 G CA 0.398 44.866 45.100 -1.053 0.000 0.642 377 G HN 0.423 nan 8.290 nan 0.000 0.536 378 M N -0.590 118.993 119.600 -0.028 0.000 2.300 378 M HA 0.506 4.986 4.480 -0.000 0.000 0.348 378 M C 0.193 176.492 176.300 -0.001 0.000 1.151 378 M CA -0.853 54.423 55.300 -0.040 0.000 1.046 378 M CB 1.062 33.621 32.600 -0.070 0.000 1.647 378 M HN 0.166 nan 8.290 nan 0.000 0.451 379 W N 3.350 124.639 121.300 -0.018 0.000 2.231 379 W HA 0.117 4.777 4.660 0.000 0.000 0.341 379 W C 0.424 176.967 176.519 0.041 0.000 1.298 379 W CA 0.304 57.644 57.345 -0.009 0.000 1.266 379 W CB 0.339 29.784 29.460 -0.026 0.000 1.172 379 W HN 0.485 nan 8.180 nan 0.000 0.568 380 Q N 1.048 121.081 119.800 0.389 0.000 2.435 380 Q HA 0.475 4.815 4.340 -0.000 0.000 0.282 380 Q C -1.281 174.841 176.000 0.203 0.000 1.020 380 Q CA -1.029 54.924 55.803 0.249 0.000 0.820 380 Q CB 1.724 30.609 28.738 0.245 0.000 1.436 380 Q HN 0.222 nan 8.270 nan 0.000 0.395 381 T N 2.467 117.069 114.554 0.079 0.000 2.799 381 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 381 T C -0.147 174.485 174.700 -0.113 0.000 0.973 381 T CA -0.298 61.785 62.100 -0.027 0.000 1.035 381 T CB 0.267 69.100 68.868 -0.058 0.000 0.932 381 T HN 0.389 nan 8.240 nan 0.000 0.469 382 I N 2.986 123.358 120.570 -0.331 0.000 2.509 382 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 382 I C 0.081 175.874 176.117 -0.539 0.000 1.020 382 I CA -0.737 60.300 61.300 -0.438 0.000 1.088 382 I CB 2.023 39.676 38.000 -0.577 0.000 1.267 382 I HN 0.656 nan 8.210 nan 0.000 0.430 383 S N 5.094 120.632 115.700 -0.270 0.000 2.536 383 S HA 0.823 5.293 4.470 -0.000 0.000 0.287 383 S C -1.005 173.562 174.600 -0.055 0.000 1.101 383 S CA -0.695 57.409 58.200 -0.160 0.000 0.950 383 S CB 2.195 65.337 63.200 -0.096 0.000 1.056 383 S HN 0.272 nan 8.310 nan 0.000 0.481 384 V N 2.636 122.564 119.914 0.024 0.000 2.531 384 V HA 0.672 4.792 4.120 -0.000 0.000 0.301 384 V C -0.685 175.450 176.094 0.069 0.000 1.034 384 V CA -0.542 61.798 62.300 0.066 0.000 0.865 384 V CB 1.298 33.199 31.823 0.130 0.000 0.995 384 V HN 1.076 nan 8.190 nan 0.000 0.424 385 E N 2.910 123.140 120.200 0.050 0.000 2.290 385 E HA 0.510 4.860 4.350 -0.000 0.000 0.274 385 E C -1.004 175.623 176.600 0.045 0.000 0.889 385 E CA -0.832 55.596 56.400 0.047 0.000 0.760 385 E CB 2.649 32.366 29.700 0.028 0.000 1.206 385 E HN 0.673 nan 8.360 nan 0.000 0.419 386 E N 5.440 125.673 120.200 0.056 0.000 2.089 386 E HA 0.257 4.607 4.350 -0.000 0.000 0.284 386 E C -0.939 175.682 176.600 0.036 0.000 1.023 386 E CA -0.520 55.916 56.400 0.061 0.000 0.819 386 E CB 0.698 30.455 29.700 0.094 0.000 1.076 386 E HN 0.498 nan 8.360 nan 0.000 0.396 387 L N 3.624 124.860 121.223 0.022 0.000 2.334 387 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 387 L C 1.423 178.297 176.870 0.007 0.000 1.036 387 L CA -0.664 54.179 54.840 0.006 0.000 0.807 387 L CB 1.525 43.582 42.059 -0.003 0.000 1.231 387 L HN 0.700 nan 8.230 nan 0.000 0.438 388 A N 2.405 125.224 122.820 -0.001 0.000 2.042 388 A HA -0.198 4.122 4.320 -0.000 0.000 0.222 388 A C 2.169 179.750 177.584 -0.005 0.000 1.167 388 A CA 1.946 53.983 52.037 0.001 0.000 0.649 388 A CB -0.495 18.500 19.000 -0.008 0.000 0.809 388 A HN 0.928 nan 8.150 nan 0.000 0.457 389 R N -1.310 119.182 120.500 -0.013 0.000 2.087 389 R HA 0.194 4.534 4.340 -0.000 0.000 0.216 389 R C -0.113 176.164 176.300 -0.039 0.000 1.114 389 R CA 0.935 57.021 56.100 -0.024 0.000 1.002 389 R CB -0.219 30.068 30.300 -0.022 0.000 0.903 389 R HN 0.501 nan 8.270 nan 0.000 0.445 390 N N -0.398 118.283 118.700 -0.032 0.000 2.902 390 N HA 0.421 5.161 4.740 -0.000 0.000 0.268 390 N C -1.800 173.697 175.510 -0.022 0.000 1.450 390 N CA -0.774 52.249 53.050 -0.044 0.000 0.819 390 N CB 1.620 40.083 38.487 -0.039 0.000 1.540 390 N HN -0.085 nan 8.380 nan 0.000 0.545 391 L N 0.951 122.158 121.223 -0.026 0.000 2.313 391 L HA 0.680 5.020 4.340 -0.000 0.000 0.283 391 L C -1.095 175.776 176.870 0.002 0.000 1.013 391 L CA -0.947 53.897 54.840 0.006 0.000 0.816 391 L CB 1.505 43.574 42.059 0.017 0.000 1.236 391 L HN 0.211 nan 8.230 nan 0.000 0.419 392 V N 5.066 124.986 119.914 0.011 0.000 2.540 392 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 392 V C -0.092 176.008 176.094 0.010 0.000 1.035 392 V CA -0.405 61.898 62.300 0.005 0.000 0.873 392 V CB 2.253 34.076 31.823 -0.000 0.000 0.992 392 V HN 0.508 nan 8.190 nan 0.000 0.428 393 I N 4.763 125.337 120.570 0.006 0.000 2.406 393 I HA 0.534 4.704 4.170 -0.000 0.000 0.290 393 I C -0.243 175.869 176.117 -0.009 0.000 0.999 393 I CA -0.608 60.693 61.300 0.002 0.000 1.124 393 I CB 1.815 39.822 38.000 0.011 0.000 1.289 393 I HN 0.497 nan 8.210 nan 0.000 0.441 394 K N 5.015 125.400 120.400 -0.026 0.000 2.318 394 K HA 0.735 5.055 4.320 -0.000 0.000 0.249 394 K C -1.372 175.203 176.600 -0.041 0.000 0.942 394 K CA -0.838 55.432 56.287 -0.028 0.000 0.808 394 K CB 3.156 35.638 32.500 -0.031 0.000 1.189 394 K HN 0.226 nan 8.250 nan 0.000 0.428 395 V N 3.428 123.332 119.914 -0.017 0.000 2.376 395 V HA 0.181 4.301 4.120 -0.000 0.000 0.287 395 V C -0.445 175.653 176.094 0.005 0.000 1.015 395 V CA -0.955 61.344 62.300 -0.002 0.000 0.834 395 V CB 1.055 32.898 31.823 0.032 0.000 1.001 395 V HN 0.849 nan 8.190 nan 0.000 0.428 396 N N 4.722 123.420 118.700 -0.002 0.000 2.727 396 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 396 N C 1.009 176.513 175.510 -0.010 0.000 1.040 396 N CA 1.103 54.153 53.050 -0.000 0.000 0.712 396 N CB -0.682 37.817 38.487 0.020 0.000 0.912 396 N HN 0.925 nan 8.380 nan 0.000 0.545 397 R N -2.713 117.773 120.500 -0.023 0.000 3.902 397 R HA -0.241 4.099 4.340 -0.000 0.000 0.445 397 R C -0.770 175.521 176.300 -0.015 0.000 0.709 397 R CA 2.185 58.272 56.100 -0.022 0.000 1.607 397 R CB -1.213 29.075 30.300 -0.019 0.000 2.233 397 R HN 0.425 nan 8.270 nan 0.000 0.430 398 D N 0.650 121.046 120.400 -0.008 0.000 2.277 398 D HA 0.432 5.072 4.640 -0.000 0.000 0.249 398 D C -0.059 176.239 176.300 -0.003 0.000 1.134 398 D CA 0.461 54.459 54.000 -0.003 0.000 0.863 398 D CB 1.179 41.981 40.800 0.004 0.000 1.143 398 D HN 0.362 nan 8.370 nan 0.000 0.458 399 A N 1.991 124.808 122.820 -0.004 0.000 2.492 399 A HA 0.316 4.636 4.320 -0.000 0.000 0.254 399 A C 1.127 178.712 177.584 0.001 0.000 1.091 399 A CA -0.359 51.676 52.037 -0.004 0.000 0.768 399 A CB 0.170 19.168 19.000 -0.005 0.000 1.028 399 A HN 0.608 nan 8.150 nan 0.000 0.498 400 V N -0.155 119.761 119.914 0.003 0.000 3.612 400 V HA 0.458 4.578 4.120 -0.000 0.000 0.268 400 V C 0.386 176.485 176.094 0.008 0.000 1.365 400 V CA 0.165 62.470 62.300 0.009 0.000 1.044 400 V CB -0.801 31.031 31.823 0.015 0.000 0.820 400 V HN 0.699 nan 8.190 nan 0.000 0.444 401 M N 0.894 120.497 119.600 0.005 0.000 2.371 401 M HA 0.602 5.082 4.480 -0.000 0.000 0.287 401 M C -1.651 174.648 176.300 -0.002 0.000 1.149 401 M CA -0.299 55.003 55.300 0.003 0.000 0.929 401 M CB 3.242 35.847 32.600 0.009 0.000 1.683 401 M HN 0.009 nan 8.290 nan 0.000 0.470 402 K N 4.266 124.661 120.400 -0.008 0.000 2.652 402 K HA 0.663 4.983 4.320 -0.000 0.000 0.249 402 K C -1.631 174.954 176.600 -0.026 0.000 0.986 402 K CA -0.369 55.909 56.287 -0.015 0.000 0.867 402 K CB 2.365 34.856 32.500 -0.015 0.000 1.201 402 K HN 0.621 nan 8.250 nan 0.000 0.450 403 I N 1.980 122.527 120.570 -0.038 0.000 2.465 403 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 403 I C 0.070 176.131 176.117 -0.093 0.000 1.014 403 I CA -1.151 60.112 61.300 -0.062 0.000 1.093 403 I CB 1.997 39.956 38.000 -0.068 0.000 1.267 403 I HN 0.599 nan 8.210 nan 0.000 0.431 404 A N 6.254 129.015 122.820 -0.099 0.000 2.440 404 A HA 0.604 4.924 4.320 -0.000 0.000 0.251 404 A C -0.116 177.348 177.584 -0.199 0.000 1.089 404 A CA -0.187 51.780 52.037 -0.116 0.000 0.779 404 A CB 0.380 19.326 19.000 -0.089 0.000 1.022 404 A HN 0.713 nan 8.150 nan 0.000 0.492 405 V N -1.464 118.313 119.914 -0.230 0.000 3.114 405 V HA 0.928 5.048 4.120 -0.000 0.000 0.308 405 V C -0.290 175.664 176.094 -0.234 0.000 1.168 405 V CA -0.360 61.695 62.300 -0.408 0.000 1.015 405 V CB 1.651 33.062 31.823 -0.686 0.000 1.050 405 V HN 1.844 nan 8.190 nan 0.000 0.433 406 A N 1.483 124.177 122.820 -0.210 0.000 2.545 406 A HA 1.027 5.347 4.320 -0.000 0.000 0.300 406 A C 0.190 177.853 177.584 0.132 0.000 1.252 406 A CA 0.255 52.277 52.037 -0.025 0.000 0.753 406 A CB 0.430 19.416 19.000 -0.023 0.000 1.144 406 A HN 2.597 nan 8.150 nan 0.000 0.457 407 G N 0.681 109.609 108.800 0.213 0.000 2.327 407 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 407 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 407 G C -2.390 172.660 174.900 0.250 0.000 1.290 407 G CA -0.685 44.584 45.100 0.281 0.000 0.857 407 G HN 0.421 nan 8.290 nan 0.000 0.520 408 D N 0.151 120.638 120.400 0.145 0.000 2.879 408 D HA 0.394 5.033 4.640 -0.000 0.000 0.236 408 D C 1.250 177.584 176.300 0.057 0.000 1.171 408 D CA -0.593 53.485 54.000 0.129 0.000 0.868 408 D CB 2.572 43.456 40.800 0.140 0.000 1.598 408 D HN 0.234 nan 8.370 nan 0.000 0.497 409 L N 0.538 121.815 121.223 0.089 0.000 2.109 409 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 409 L C 0.882 177.776 176.870 0.040 0.000 1.086 409 L CA 0.961 55.804 54.840 0.004 0.000 0.760 409 L CB -0.087 41.983 42.059 0.018 0.000 0.910 409 L HN 0.260 nan 8.230 nan 0.000 0.437 410 F N 0.134 120.095 119.950 0.019 0.000 2.418 410 F HA 0.219 4.746 4.527 -0.000 0.000 0.341 410 F C 0.385 176.255 175.800 0.117 0.000 1.120 410 F CA 0.053 58.104 58.000 0.086 0.000 1.232 410 F CB 0.620 39.694 39.000 0.123 0.000 1.175 410 F HN -0.039 nan 8.300 nan 0.000 0.569 411 Q N 3.501 123.455 119.800 0.257 0.000 2.323 411 Q HA 0.345 4.685 4.340 -0.000 0.000 0.271 411 Q C -2.581 173.430 176.000 0.019 0.000 1.048 411 Q CA -2.238 53.648 55.803 0.139 0.000 0.792 411 Q CB 2.300 31.075 28.738 0.061 0.000 1.280 411 Q HN 0.243 nan 8.270 nan 0.000 0.441 412 P HA -0.013 nan 4.420 nan 0.000 0.267 412 P C -1.140 175.972 177.300 -0.313 0.000 1.209 412 P CA 0.315 63.184 63.100 -0.385 0.000 0.763 412 P CB 0.496 31.986 31.700 -0.350 0.000 0.816 413 E N 3.829 123.759 120.200 -0.450 0.000 2.283 413 E HA 0.270 4.620 4.350 -0.000 0.000 0.258 413 E C 0.024 176.453 176.600 -0.285 0.000 0.893 413 E CA -0.554 55.628 56.400 -0.363 0.000 0.798 413 E CB 1.187 30.578 29.700 -0.515 0.000 1.242 413 E HN 0.351 nan 8.360 nan 0.000 0.414 414 R N 1.122 121.526 120.500 -0.160 0.000 4.010 414 R HA -0.236 4.104 4.340 -0.000 0.000 0.264 414 R C 0.903 177.131 176.300 -0.120 0.000 0.283 414 R CA 1.510 57.551 56.100 -0.098 0.000 0.943 414 R CB -1.391 28.881 30.300 -0.048 0.000 0.975 414 R HN 0.629 nan 8.270 nan 0.000 0.569 415 G N 0.751 109.495 108.800 -0.093 0.000 3.735 415 G HA2 0.446 4.406 3.960 -0.000 0.000 0.283 415 G HA3 0.446 4.406 3.960 -0.000 0.000 0.283 415 G C -0.377 174.477 174.900 -0.077 0.000 1.007 415 G CA -0.244 44.808 45.100 -0.079 0.000 0.821 415 G HN -0.015 nan 8.290 nan 0.000 0.505 416 L N -0.545 120.588 121.223 -0.149 0.000 2.257 416 L HA 0.606 4.946 4.340 -0.000 0.000 0.257 416 L C -1.228 175.472 176.870 -0.283 0.000 1.033 416 L CA -1.369 53.450 54.840 -0.034 0.000 0.835 416 L CB 1.068 43.258 42.059 0.218 0.000 1.398 416 L HN 0.044 nan 8.230 nan 0.000 0.429 417 Y N -0.299 120.102 120.300 0.168 0.000 2.328 417 Y HA 0.485 5.035 4.550 -0.000 0.000 0.336 417 Y C 0.156 176.387 175.900 0.553 0.000 0.960 417 Y CA -0.433 57.818 58.100 0.252 0.000 1.134 417 Y CB 1.168 39.785 38.460 0.262 0.000 1.166 417 Y HN 0.426 nan 8.280 nan 0.000 0.464 418 H N 2.661 121.914 119.070 0.305 0.000 2.651 418 H HA 0.766 5.322 4.556 -0.000 0.000 0.353 418 H C -1.430 173.797 175.328 -0.167 0.000 1.178 418 H CA -1.410 54.710 56.048 0.120 0.000 1.224 418 H CB 2.657 32.446 29.762 0.044 0.000 1.702 418 H HN 0.473 nan 8.280 nan 0.000 0.550 419 L N 2.130 123.244 121.223 -0.182 0.000 2.641 419 L HA 0.304 4.644 4.340 -0.000 0.000 0.261 419 L C -1.800 174.961 176.870 -0.182 0.000 0.926 419 L CA -0.572 53.999 54.840 -0.448 0.000 0.917 419 L CB 1.768 43.065 42.059 -1.271 0.000 1.361 419 L HN 0.581 nan 8.230 nan 0.000 0.417 420 N N 4.588 123.219 118.700 -0.115 0.000 2.443 420 N HA 0.697 5.436 4.740 -0.000 0.000 0.295 420 N C -1.426 174.074 175.510 -0.016 0.000 1.076 420 N CA -0.250 52.794 53.050 -0.010 0.000 0.919 420 N CB 2.549 41.068 38.487 0.053 0.000 1.176 420 N HN 0.750 nan 8.380 nan 0.000 0.487 421 L N 1.055 122.268 121.223 -0.017 0.000 2.439 421 L HA 0.481 4.821 4.340 -0.000 0.000 0.270 421 L C -0.604 176.202 176.870 -0.107 0.000 0.972 421 L CA -0.497 54.288 54.840 -0.092 0.000 0.836 421 L CB 1.473 43.368 42.059 -0.274 0.000 1.255 421 L HN 0.627 nan 8.230 nan 0.000 0.404 422 T N 1.472 116.017 114.554 -0.014 0.000 2.895 422 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 422 T C -0.502 174.096 174.700 -0.170 0.000 1.014 422 T CA -0.734 61.288 62.100 -0.130 0.000 1.037 422 T CB 1.957 70.719 68.868 -0.177 0.000 1.006 422 T HN 0.261 nan 8.240 nan 0.000 0.468 423 V N 1.904 121.694 119.914 -0.208 0.000 2.448 423 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 423 V C 1.250 177.243 176.094 -0.168 0.000 1.025 423 V CA 0.031 62.214 62.300 -0.196 0.000 0.859 423 V CB 0.555 32.249 31.823 -0.214 0.000 0.988 423 V HN 1.457 nan 8.190 nan 0.000 0.431 424 G N 3.100 111.812 108.800 -0.146 0.000 2.159 424 G HA2 0.127 4.087 3.960 -0.000 0.000 0.256 424 G HA3 0.127 4.087 3.960 -0.000 0.000 0.256 424 G C 0.449 175.254 174.900 -0.157 0.000 0.977 424 G CA 0.103 45.123 45.100 -0.134 0.000 0.652 424 G HN 1.857 nan 8.290 nan 0.000 0.531 425 G N -1.041 107.650 108.800 -0.183 0.000 2.342 425 G HA2 0.650 4.610 3.960 -0.000 0.000 0.297 425 G HA3 0.650 4.610 3.960 -0.000 0.000 0.297 425 G C -0.771 173.936 174.900 -0.322 0.000 1.313 425 G CA -0.183 44.776 45.100 -0.236 0.000 0.830 425 G HN 1.351 nan 8.290 nan 0.000 0.506 426 I N -2.058 118.223 120.570 -0.482 0.000 2.693 426 I HA 0.651 4.821 4.170 -0.000 0.000 0.303 426 I C -2.186 173.400 176.117 -0.885 0.000 1.025 426 I CA -2.813 57.983 61.300 -0.841 0.000 1.086 426 I CB 2.568 39.851 38.000 -1.194 0.000 1.268 426 I HN 0.214 nan 8.210 nan 0.000 0.440 427 P HA 0.063 nan 4.420 nan 0.000 0.237 427 P C -0.538 176.495 177.300 -0.445 0.000 1.178 427 P CA 0.944 63.626 63.100 -0.696 0.000 0.766 427 P CB -0.110 31.152 31.700 -0.729 0.000 0.876 428 F N -3.426 116.278 119.950 -0.410 0.000 2.876 428 F HA 0.633 5.160 4.527 -0.000 0.000 0.358 428 F C 0.083 175.785 175.800 -0.164 0.000 1.209 428 F CA -1.990 55.866 58.000 -0.241 0.000 1.051 428 F CB 0.043 38.898 39.000 -0.241 0.000 1.474 428 F HN -0.398 nan 8.300 nan 0.000 0.521 429 H N 0.365 119.577 119.070 0.237 0.000 2.525 429 H HA 0.270 4.825 4.556 -0.000 0.000 0.339 429 H C 0.957 176.389 175.328 0.173 0.000 1.109 429 H CA 0.103 56.214 56.048 0.105 0.000 1.352 429 H CB 1.462 31.267 29.762 0.072 0.000 1.461 429 H HN 0.715 nan 8.280 nan 0.000 0.533 430 E N 2.745 122.633 120.200 -0.519 0.000 2.273 430 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 430 E C 1.063 177.674 176.600 0.020 0.000 1.002 430 E CA 0.803 57.059 56.400 -0.239 0.000 0.828 430 E CB 0.097 29.597 29.700 -0.333 0.000 0.747 430 E HN 0.373 nan 8.360 nan 0.000 0.491 431 K N 0.853 121.369 120.400 0.193 0.000 2.439 431 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 431 K C 0.380 177.095 176.600 0.192 0.000 1.041 431 K CA 0.825 57.260 56.287 0.248 0.000 0.970 431 K CB 0.088 32.790 32.500 0.337 0.000 0.773 431 K HN 0.199 nan 8.250 nan 0.000 0.479 432 D N -0.015 120.514 120.400 0.214 0.000 2.340 432 D HA 0.111 4.751 4.640 -0.000 0.000 0.217 432 D C 0.220 176.638 176.300 0.197 0.000 1.081 432 D CA 0.020 54.090 54.000 0.118 0.000 0.842 432 D CB 0.277 41.032 40.800 -0.074 0.000 0.934 432 D HN -0.009 nan 8.370 nan 0.000 0.511 433 L N -0.066 121.336 121.223 0.298 0.000 2.479 433 L HA 0.131 4.471 4.340 -0.000 0.000 0.248 433 L C 1.651 178.711 176.870 0.316 0.000 1.205 433 L CA -0.558 54.523 54.840 0.401 0.000 0.817 433 L CB 0.857 43.090 42.059 0.290 0.000 1.162 433 L HN -0.140 nan 8.230 nan 0.000 0.486 434 V N -0.762 119.356 119.914 0.340 0.000 2.358 434 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 434 V C 0.666 176.845 176.094 0.142 0.000 1.047 434 V CA 1.465 63.880 62.300 0.191 0.000 1.035 434 V CB -0.452 31.455 31.823 0.139 0.000 0.658 434 V HN 0.733 nan 8.190 nan 0.000 0.452 435 Q N -0.408 119.482 119.800 0.149 0.000 2.292 435 Q HA 0.338 4.678 4.340 -0.000 0.000 0.270 435 Q C -2.803 173.259 176.000 0.103 0.000 1.024 435 Q CA -2.084 53.783 55.803 0.107 0.000 0.768 435 Q CB 2.736 31.526 28.738 0.087 0.000 1.250 435 Q HN 0.183 nan 8.270 nan 0.000 0.447 436 P HA 0.085 nan 4.420 nan 0.000 0.266 436 P C -0.955 176.374 177.300 0.049 0.000 1.193 436 P CA 0.449 63.590 63.100 0.068 0.000 0.770 436 P CB 0.492 32.232 31.700 0.065 0.000 0.836 437 I N 1.546 122.130 120.570 0.025 0.000 2.828 437 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 437 I C -1.231 174.877 176.117 -0.016 0.000 1.459 437 I CA -0.914 60.394 61.300 0.013 0.000 1.015 437 I CB 2.157 40.168 38.000 0.018 0.000 1.345 437 I HN 0.129 nan 8.210 nan 0.000 0.449 438 N N 8.025 126.722 118.700 -0.006 0.000 2.439 438 N HA 0.278 5.018 4.740 -0.000 0.000 0.243 438 N C -1.801 173.692 175.510 -0.029 0.000 1.088 438 N CA -2.014 51.026 53.050 -0.017 0.000 0.940 438 N CB 1.316 39.810 38.487 0.012 0.000 1.180 438 N HN 0.376 nan 8.380 nan 0.000 0.505 439 P HA -0.144 nan 4.420 nan 0.000 0.219 439 P C -0.218 177.043 177.300 -0.065 0.000 1.146 439 P CA 0.727 63.777 63.100 -0.084 0.000 0.808 439 P CB 0.283 31.898 31.700 -0.141 0.000 0.779 440 R N 0.474 120.942 120.500 -0.053 0.000 2.501 440 R HA 0.097 4.437 4.340 -0.000 0.000 0.319 440 R C 0.066 176.367 176.300 0.000 0.000 0.913 440 R CA 0.010 56.085 56.100 -0.042 0.000 1.104 440 R CB -0.396 29.887 30.300 -0.027 0.000 0.901 440 R HN 0.134 nan 8.270 nan 0.000 0.407 441 L N 3.668 124.879 121.223 -0.020 0.000 2.372 441 L HA 0.216 4.556 4.340 -0.000 0.000 0.273 441 L C -0.955 175.929 176.870 0.022 0.000 0.989 441 L CA -0.588 54.272 54.840 0.034 0.000 0.841 441 L CB 1.600 43.689 42.059 0.050 0.000 1.225 441 L HN 0.393 nan 8.230 nan 0.000 0.414 442 D N 3.872 124.348 120.400 0.126 0.000 2.483 442 D HA 0.555 5.194 4.640 -0.000 0.000 0.220 442 D C -0.067 176.323 176.300 0.149 0.000 1.173 442 D CA 0.339 54.449 54.000 0.183 0.000 0.964 442 D CB 0.320 41.308 40.800 0.314 0.000 1.046 442 D HN 0.726 nan 8.370 nan 0.000 0.517 443 G N 0.994 109.848 108.800 0.091 0.000 2.695 443 G HA2 0.506 4.466 3.960 -0.000 0.000 0.290 443 G HA3 0.506 4.466 3.960 -0.000 0.000 0.290 443 G C -1.455 173.472 174.900 0.045 0.000 1.410 443 G CA -0.549 44.540 45.100 -0.019 0.000 0.844 443 G HN 0.465 nan 8.290 nan 0.000 0.478 444 c N 0.342 118.872 118.600 -0.117 0.000 2.634 444 c HA 0.912 5.482 4.570 -0.000 0.000 0.313 444 c C -0.167 174.117 174.090 0.324 0.000 1.198 444 c CA -0.540 55.850 56.329 0.102 0.000 1.605 444 c CB 0.685 43.200 42.510 0.007 0.000 2.196 444 c HN 0.721 nan 8.230 nan 0.000 0.486 445 M N 4.186 124.115 119.600 0.548 0.000 2.572 445 M HA 0.671 5.151 4.480 -0.000 0.000 0.299 445 M C -0.603 175.956 176.300 0.431 0.000 1.205 445 M CA -0.474 55.234 55.300 0.679 0.000 0.876 445 M CB 2.390 35.445 32.600 0.759 0.000 1.728 445 M HN 0.867 nan 8.290 nan 0.000 0.458 446 R N -0.818 119.648 120.500 -0.056 0.000 2.728 446 R HA 0.562 4.902 4.340 -0.000 0.000 0.274 446 R C -1.078 174.672 176.300 -0.918 0.000 1.030 446 R CA -0.729 54.897 56.100 -0.790 0.000 0.876 446 R CB 1.013 30.938 30.300 -0.625 0.000 1.259 446 R HN 0.648 nan 8.270 nan 0.000 0.468 447 S N -0.084 115.013 115.700 -1.005 0.000 3.631 447 S HA -0.112 4.358 4.470 -0.000 0.000 0.366 447 S C -0.321 174.000 174.600 -0.465 0.000 0.993 447 S CA 1.066 58.907 58.200 -0.598 0.000 1.167 447 S CB -1.264 61.700 63.200 -0.394 0.000 0.909 447 S HN 0.423 nan 8.310 nan 0.000 0.478 448 W N 1.400 122.599 121.300 -0.168 0.000 2.181 448 W HA 0.467 5.127 4.660 -0.000 0.000 0.335 448 W C 0.794 176.970 176.519 -0.572 0.000 1.310 448 W CA -0.569 56.502 57.345 -0.456 0.000 1.226 448 W CB -0.035 29.147 29.460 -0.464 0.000 1.155 448 W HN 0.466 nan 8.180 nan 0.000 0.565 449 N N 3.032 121.386 118.700 -0.576 0.000 2.653 449 N HA 0.196 4.936 4.740 -0.000 0.000 0.261 449 N C -1.881 173.473 175.510 -0.259 0.000 1.216 449 N CA -0.508 52.343 53.050 -0.332 0.000 0.784 449 N CB 0.346 38.745 38.487 -0.147 0.000 1.327 449 N HN 0.318 nan 8.380 nan 0.000 0.539 450 W N 6.065 127.504 121.300 0.232 0.000 2.332 450 W HA 0.610 5.270 4.660 -0.000 0.000 0.306 450 W C 0.441 177.044 176.519 0.140 0.000 1.149 450 W CA -0.785 56.669 57.345 0.180 0.000 1.271 450 W CB 0.504 30.140 29.460 0.294 0.000 1.243 450 W HN 0.238 nan 8.180 nan 0.000 0.459 462 V N 3.838 123.832 119.914 0.134 0.000 2.324 462 V HA 0.276 4.396 4.120 -0.000 0.000 0.244 462 V C 0.485 176.638 176.094 0.100 0.000 1.144 462 V CA 0.130 62.551 62.300 0.203 0.000 1.158 462 V CB -1.005 30.959 31.823 0.236 0.000 1.254 462 V HN 0.611 nan 8.190 nan 0.000 0.492 463 K N 3.295 123.735 120.400 0.067 0.000 2.464 463 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 463 K C -0.882 175.746 176.600 0.047 0.000 1.000 463 K CA -0.823 55.487 56.287 0.037 0.000 0.951 463 K CB 1.592 34.094 32.500 0.003 0.000 1.183 463 K HN 0.161 nan 8.250 nan 0.000 0.445 464 V N 3.883 123.826 119.914 0.049 0.000 2.484 464 V HA -0.077 4.043 4.120 -0.000 0.000 0.276 464 V C -0.287 175.828 176.094 0.034 0.000 0.976 464 V CA 0.299 62.627 62.300 0.046 0.000 1.141 464 V CB -1.101 30.745 31.823 0.039 0.000 0.975 464 V HN 0.855 nan 8.190 nan 0.000 0.466 465 N N 3.503 122.226 118.700 0.038 0.000 2.722 465 N HA 0.113 4.853 4.740 -0.000 0.000 0.242 465 N C 1.065 176.594 175.510 0.032 0.000 1.398 465 N CA -0.155 52.912 53.050 0.027 0.000 0.755 465 N CB 1.611 40.110 38.487 0.020 0.000 1.268 465 N HN 0.519 nan 8.380 nan 0.000 0.522 466 T N 0.383 114.954 114.554 0.028 0.000 2.780 466 T HA -0.330 4.020 4.350 -0.000 0.000 0.255 466 T C 1.822 176.528 174.700 0.010 0.000 1.065 466 T CA 1.776 63.889 62.100 0.022 0.000 1.155 466 T CB 0.026 68.904 68.868 0.016 0.000 0.837 466 T HN 0.471 nan 8.240 nan 0.000 0.479 467 R N 0.050 120.555 120.500 0.009 0.000 2.200 467 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 467 R C 1.695 178.018 176.300 0.039 0.000 1.127 467 R CA 1.015 57.116 56.100 0.003 0.000 0.989 467 R CB -0.109 30.197 30.300 0.009 0.000 0.869 467 R HN 0.334 nan 8.270 nan 0.000 0.459 468 M N 0.477 120.113 119.600 0.060 0.000 2.494 468 M HA 0.095 4.575 4.480 -0.000 0.000 0.232 468 M C -0.216 176.168 176.300 0.139 0.000 1.137 468 M CA 0.635 56.001 55.300 0.109 0.000 1.012 468 M CB 0.482 33.128 32.600 0.077 0.000 1.567 468 M HN 0.063 nan 8.290 nan 0.000 0.486 469 Q N -0.268 119.578 119.800 0.077 0.000 2.214 469 Q HA 0.381 4.721 4.340 -0.000 0.000 0.251 469 Q C -0.512 175.473 176.000 -0.025 0.000 0.936 469 Q CA -0.523 55.324 55.803 0.074 0.000 0.894 469 Q CB 2.175 30.946 28.738 0.055 0.000 1.252 469 Q HN 0.234 nan 8.270 nan 0.000 0.448 470 c N 0.916 119.528 118.600 0.020 0.000 2.335 470 c HA 0.467 5.037 4.570 -0.000 0.000 0.363 470 c C 0.269 174.324 174.090 -0.058 0.000 1.198 470 c CA -0.957 55.304 56.329 -0.114 0.000 2.279 470 c CB -0.199 42.345 42.510 0.056 0.000 2.334 470 c HN 0.700 nan 8.230 nan 0.000 0.559 471 F N 0.960 120.866 119.950 -0.073 0.000 2.595 471 F HA 0.029 4.556 4.527 -0.000 0.000 0.359 471 F C 1.917 177.723 175.800 0.010 0.000 1.147 471 F CA 0.386 58.352 58.000 -0.057 0.000 1.341 471 F CB 0.483 39.427 39.000 -0.092 0.000 1.104 471 F HN 0.791 nan 8.300 nan 0.000 0.603 472 S N 1.627 117.462 115.700 0.224 0.000 2.402 472 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 472 S C 0.270 174.966 174.600 0.161 0.000 1.021 472 S CA 0.576 58.879 58.200 0.171 0.000 0.974 472 S CB 0.060 63.328 63.200 0.114 0.000 0.800 472 S HN 0.301 nan 8.310 nan 0.000 0.484 473 V N 1.562 121.545 119.914 0.116 0.000 2.789 473 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 473 V C -0.353 175.766 176.094 0.042 0.000 1.073 473 V CA -0.560 61.781 62.300 0.068 0.000 0.921 473 V CB 1.965 33.807 31.823 0.032 0.000 1.009 473 V HN 0.501 nan 8.190 nan 0.000 0.426 474 T N 0.725 115.314 114.554 0.058 0.000 2.907 474 T HA 0.822 5.172 4.350 -0.000 0.000 0.292 474 T C -0.943 173.903 174.700 0.244 0.000 1.043 474 T CA -0.806 61.368 62.100 0.123 0.000 1.003 474 T CB 2.656 71.619 68.868 0.158 0.000 1.084 474 T HN 0.531 nan 8.240 nan 0.000 0.483 475 E N 0.822 121.162 120.200 0.234 0.000 2.410 475 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 475 E C -0.407 176.184 176.600 -0.015 0.000 0.937 475 E CA -1.004 55.485 56.400 0.149 0.000 0.793 475 E CB 2.372 32.101 29.700 0.048 0.000 1.314 475 E HN 0.595 nan 8.360 nan 0.000 0.447 476 R N -0.086 120.182 120.500 -0.386 0.000 2.641 476 R HA 0.557 4.897 4.340 -0.000 0.000 0.269 476 R C 0.602 176.824 176.300 -0.130 0.000 1.074 476 R CA 0.500 56.287 56.100 -0.521 0.000 1.133 476 R CB 0.455 30.387 30.300 -0.612 0.000 1.029 476 R HN 0.750 nan 8.270 nan 0.000 0.488 477 G N 0.168 108.944 108.800 -0.040 0.000 2.343 477 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.562 477 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.562 477 G C -1.306 173.672 174.900 0.131 0.000 1.269 477 G CA -0.943 44.203 45.100 0.078 0.000 1.011 477 G HN 0.481 nan 8.290 nan 0.000 0.498 478 S N -0.558 115.249 115.700 0.178 0.000 2.502 478 S HA 0.700 5.170 4.470 -0.000 0.000 0.304 478 S C -1.170 173.556 174.600 0.210 0.000 1.097 478 S CA -0.376 57.899 58.200 0.125 0.000 1.045 478 S CB 1.609 64.846 63.200 0.061 0.000 1.019 478 S HN 0.862 nan 8.310 nan 0.000 0.481 479 F N 3.388 123.308 119.950 -0.050 0.000 2.415 479 F HA 0.538 5.065 4.527 0.000 0.000 0.348 479 F C -1.353 174.358 175.800 -0.148 0.000 1.119 479 F CA -1.003 56.973 58.000 -0.039 0.000 1.069 479 F CB 0.576 39.546 39.000 -0.050 0.000 1.124 479 F HN 0.505 nan 8.300 nan 0.000 0.472 480 Y N 7.389 127.267 120.300 -0.703 0.000 2.417 480 Y HA 0.339 4.889 4.550 0.000 0.000 0.336 480 Y C -1.807 173.572 175.900 -0.867 0.000 0.961 480 Y CA -2.508 55.289 58.100 -0.505 0.000 1.215 480 Y CB 0.898 39.250 38.460 -0.180 0.000 1.120 480 Y HN 0.478 nan 8.280 nan 0.000 0.499 481 P HA -0.008 nan 4.420 nan 0.000 0.225 481 P C 0.871 178.021 177.300 -0.249 0.000 1.148 481 P CA 1.697 64.626 63.100 -0.285 0.000 0.779 481 P CB 0.428 32.096 31.700 -0.054 0.000 0.780 482 G N -0.876 107.788 108.800 -0.227 0.000 2.141 482 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.195 482 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.195 482 G C 0.560 175.273 174.900 -0.310 0.000 1.012 482 G CA 0.308 45.314 45.100 -0.158 0.000 0.696 482 G HN 0.432 nan 8.290 nan 0.000 0.508 483 S N -1.812 113.554 115.700 -0.557 0.000 2.787 483 S HA 0.673 5.143 4.470 -0.000 0.000 0.255 483 S C 0.924 174.661 174.600 -1.439 0.000 1.051 483 S CA 0.663 58.306 58.200 -0.928 0.000 1.124 483 S CB 1.543 64.408 63.200 -0.558 0.000 1.104 483 S HN 1.931 nan 8.310 nan 0.000 0.623 484 G N 0.956 109.067 108.800 -1.148 0.000 2.606 484 G HA2 0.623 4.583 3.960 -0.000 0.000 0.300 484 G HA3 0.623 4.583 3.960 -0.000 0.000 0.300 484 G C -1.401 173.517 174.900 0.031 0.000 1.360 484 G CA -0.671 43.926 45.100 -0.838 0.000 0.783 484 G HN 0.450 nan 8.290 nan 0.000 0.484 485 F N -2.023 118.180 119.950 0.422 0.000 2.849 485 F HA 0.976 5.503 4.527 0.000 0.000 0.341 485 F C -0.104 175.908 175.800 0.353 0.000 1.185 485 F CA -1.985 56.315 58.000 0.499 0.000 1.007 485 F CB 1.289 40.672 39.000 0.638 0.000 1.454 485 F HN 1.112 nan 8.300 nan 0.000 0.518 486 A N 0.445 123.699 122.820 0.722 0.000 2.515 486 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 486 A C -1.852 175.824 177.584 0.153 0.000 1.059 486 A CA -0.611 51.589 52.037 0.272 0.000 0.698 486 A CB 1.322 20.387 19.000 0.109 0.000 1.289 486 A HN 1.217 nan 8.150 nan 0.000 0.404 487 F N -0.648 119.194 119.950 -0.181 0.000 2.599 487 F HA 0.918 5.445 4.527 0.000 0.000 0.311 487 F C -1.541 174.084 175.800 -0.292 0.000 1.076 487 F CA -1.352 56.392 58.000 -0.426 0.000 0.937 487 F CB 0.931 39.191 39.000 -1.233 0.000 1.282 487 F HN 0.482 nan 8.300 nan 0.000 0.460 488 Y N -0.203 120.184 120.300 0.145 0.000 2.634 488 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 488 Y C -0.300 175.700 175.900 0.167 0.000 1.058 488 Y CA -1.574 56.612 58.100 0.144 0.000 1.081 488 Y CB 2.092 40.615 38.460 0.106 0.000 1.295 488 Y HN 0.748 nan 8.280 nan 0.000 0.487 489 S N 2.353 118.245 115.700 0.320 0.000 2.532 489 S HA 0.706 5.176 4.470 -0.000 0.000 0.318 489 S C -1.437 173.264 174.600 0.168 0.000 1.083 489 S CA -0.456 57.874 58.200 0.218 0.000 1.131 489 S CB -0.682 62.618 63.200 0.167 0.000 0.973 489 S HN 0.540 nan 8.310 nan 0.000 0.468 490 L N 3.361 124.668 121.223 0.139 0.000 2.354 490 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 490 L C -0.324 176.491 176.870 -0.093 0.000 1.005 490 L CA -1.015 53.809 54.840 -0.026 0.000 0.819 490 L CB 1.836 43.810 42.059 -0.141 0.000 1.311 490 L HN 0.502 nan 8.230 nan 0.000 0.423 491 D N 0.594 120.893 120.400 -0.168 0.000 2.168 491 D HA 0.216 4.856 4.640 -0.000 0.000 0.246 491 D C -0.602 175.567 176.300 -0.218 0.000 1.050 491 D CA -0.173 53.785 54.000 -0.070 0.000 0.857 491 D CB 1.561 42.362 40.800 0.003 0.000 1.169 491 D HN 0.380 nan 8.370 nan 0.000 0.453 492 Y N 1.365 121.742 120.300 0.129 0.000 2.481 492 Y HA 0.212 4.762 4.550 -0.000 0.000 0.247 492 Y C 0.603 176.617 175.900 0.190 0.000 1.151 492 Y CA -0.454 57.747 58.100 0.167 0.000 1.238 492 Y CB 0.369 38.960 38.460 0.217 0.000 1.179 492 Y HN 0.179 nan 8.280 nan 0.000 0.524 493 M N 1.420 121.172 119.600 0.254 0.000 2.188 493 M HA 0.184 4.664 4.480 -0.000 0.000 0.354 493 M C 0.710 177.103 176.300 0.155 0.000 1.342 493 M CA 0.058 55.491 55.300 0.221 0.000 1.117 493 M CB 0.115 32.809 32.600 0.158 0.000 1.670 493 M HN 0.431 nan 8.290 nan 0.000 0.466 504 T N 2.890 117.457 114.554 0.022 0.000 3.065 504 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 504 T C 0.206 175.048 174.700 0.237 0.000 1.099 504 T CA 0.442 62.627 62.100 0.143 0.000 1.063 504 T CB -0.219 68.778 68.868 0.216 0.000 0.948 504 T HN 0.603 nan 8.240 nan 0.000 0.506 505 W N 0.879 122.208 121.300 0.047 0.000 3.038 505 W HA 0.807 5.466 4.660 -0.000 0.000 0.347 505 W C -1.445 175.120 176.519 0.077 0.000 1.219 505 W CA -1.190 56.200 57.345 0.074 0.000 1.142 505 W CB 1.247 30.753 29.460 0.077 0.000 1.484 505 W HN -0.011 nan 8.180 nan 0.000 0.586 506 E N 0.885 121.225 120.200 0.233 0.000 2.451 506 E HA 0.449 4.799 4.350 -0.000 0.000 0.295 506 E C -2.421 174.357 176.600 0.296 0.000 0.966 506 E CA -0.493 55.920 56.400 0.023 0.000 0.808 506 E CB 2.563 32.237 29.700 -0.044 0.000 1.242 506 E HN 0.313 nan 8.360 nan 0.000 0.412 507 V N 3.982 124.020 119.914 0.208 0.000 2.482 507 V HA 0.457 4.576 4.120 -0.000 0.000 0.295 507 V C -0.763 175.382 176.094 0.086 0.000 1.026 507 V CA -0.660 61.788 62.300 0.246 0.000 0.856 507 V CB 1.642 33.583 31.823 0.197 0.000 1.001 507 V HN 0.614 nan 8.190 nan 0.000 0.424 508 E N 3.862 124.101 120.200 0.065 0.000 2.246 508 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 508 E C -1.593 174.945 176.600 -0.104 0.000 0.880 508 E CA -0.581 55.801 56.400 -0.030 0.000 0.762 508 E CB 3.130 32.819 29.700 -0.017 0.000 1.180 508 E HN 0.394 nan 8.360 nan 0.000 0.416 509 V N 2.288 122.091 119.914 -0.185 0.000 2.709 509 V HA 0.411 4.531 4.120 -0.000 0.000 0.308 509 V C -0.528 175.460 176.094 -0.178 0.000 1.062 509 V CA -0.864 61.270 62.300 -0.277 0.000 0.901 509 V CB 2.241 33.711 31.823 -0.589 0.000 1.003 509 V HN 0.433 nan 8.190 nan 0.000 0.425 510 V N 3.181 123.020 119.914 -0.124 0.000 2.443 510 V HA 0.843 4.963 4.120 -0.000 0.000 0.293 510 V C 0.012 176.076 176.094 -0.050 0.000 1.021 510 V CA -0.445 61.806 62.300 -0.082 0.000 0.848 510 V CB 1.704 33.522 31.823 -0.009 0.000 0.998 510 V HN 1.034 nan 8.190 nan 0.000 0.424 511 A N 3.466 126.222 122.820 -0.106 0.000 2.319 511 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 511 A C -0.986 176.531 177.584 -0.111 0.000 1.152 511 A CA -0.527 51.477 52.037 -0.054 0.000 0.783 511 A CB 0.485 19.433 19.000 -0.088 0.000 1.184 511 A HN 0.930 nan 8.150 nan 0.000 0.474 512 H N 2.019 121.096 119.070 0.012 0.000 2.594 512 H HA 0.560 5.116 4.556 -0.000 0.000 0.304 512 H C 0.090 175.454 175.328 0.060 0.000 1.068 512 H CA 0.081 56.151 56.048 0.037 0.000 1.308 512 H CB 0.799 30.582 29.762 0.035 0.000 1.409 512 H HN 0.715 nan 8.280 nan 0.000 0.460 513 I N -0.044 120.611 120.570 0.142 0.000 2.785 513 I HA 0.646 4.816 4.170 -0.000 0.000 0.302 513 I C -0.424 175.838 176.117 0.242 0.000 1.069 513 I CA -1.228 60.182 61.300 0.182 0.000 1.045 513 I CB 2.674 40.730 38.000 0.093 0.000 1.236 513 I HN 0.395 nan 8.210 nan 0.000 0.429 514 R N 4.485 125.185 120.500 0.334 0.000 2.629 514 R HA 0.491 4.830 4.340 -0.000 0.000 0.275 514 R C -2.831 173.746 176.300 0.462 0.000 1.719 514 R CA -1.463 54.847 56.100 0.350 0.000 1.472 514 R CB 1.168 31.683 30.300 0.359 0.000 1.237 514 R HN 0.447 nan 8.270 nan 0.000 0.589 515 P HA 0.086 nan 4.420 nan 0.000 0.269 515 P C -0.339 177.152 177.300 0.319 0.000 1.215 515 P CA 0.138 63.439 63.100 0.336 0.000 0.780 515 P CB 1.424 33.333 31.700 0.348 0.000 0.898 516 A N 1.229 124.150 122.820 0.170 0.000 2.259 516 A HA 0.612 4.932 4.320 -0.000 0.000 0.213 516 A C 0.672 178.330 177.584 0.124 0.000 1.209 516 A CA 0.731 52.926 52.037 0.265 0.000 0.910 516 A CB -0.050 19.077 19.000 0.212 0.000 0.946 516 A HN 0.591 nan 8.150 nan 0.000 0.497 517 A N 0.144 123.001 122.820 0.061 0.000 2.572 517 A HA 0.534 4.854 4.320 -0.000 0.000 0.295 517 A C -0.231 177.405 177.584 0.088 0.000 1.072 517 A CA 0.107 52.180 52.037 0.060 0.000 0.691 517 A CB 0.747 19.762 19.000 0.024 0.000 1.291 517 A HN 0.178 nan 8.150 nan 0.000 0.404 518 D N 0.118 120.568 120.400 0.083 0.000 2.363 518 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 518 D C 0.235 176.586 176.300 0.086 0.000 1.020 518 D CA 1.058 55.109 54.000 0.085 0.000 0.892 518 D CB 0.005 40.847 40.800 0.071 0.000 0.900 518 D HN 0.245 nan 8.370 nan 0.000 0.531 519 T N -0.937 113.671 114.554 0.090 0.000 2.916 519 T HA 0.727 5.077 4.350 -0.000 0.000 0.298 519 T C -0.272 174.494 174.700 0.109 0.000 1.031 519 T CA -0.363 61.789 62.100 0.087 0.000 0.993 519 T CB 2.016 70.925 68.868 0.068 0.000 1.045 519 T HN 0.340 nan 8.240 nan 0.000 0.454 520 G N 0.783 109.648 108.800 0.108 0.000 2.368 520 G HA2 0.379 4.339 3.960 -0.000 0.000 0.303 520 G HA3 0.379 4.339 3.960 -0.000 0.000 0.303 520 G C -1.627 173.328 174.900 0.091 0.000 1.590 520 G CA -0.822 44.357 45.100 0.133 0.000 0.938 520 G HN 0.716 nan 8.290 nan 0.000 0.675 521 V N 2.417 122.357 119.914 0.045 0.000 2.488 521 V HA 0.305 4.425 4.120 -0.000 0.000 0.277 521 V C 1.390 177.459 176.094 -0.041 0.000 1.046 521 V CA -0.161 62.133 62.300 -0.011 0.000 0.986 521 V CB 1.061 32.848 31.823 -0.061 0.000 0.989 521 V HN 0.670 nan 8.190 nan 0.000 0.475 522 L N 4.349 125.520 121.223 -0.087 0.000 2.189 522 L HA 0.357 4.697 4.340 -0.000 0.000 0.199 522 L C 0.392 177.274 176.870 0.021 0.000 1.074 522 L CA 1.007 55.733 54.840 -0.190 0.000 0.783 522 L CB 0.107 42.037 42.059 -0.214 0.000 0.955 522 L HN 0.558 nan 8.230 nan 0.000 0.460 523 F N 0.068 119.976 119.950 -0.071 0.000 2.591 523 F HA 0.722 5.249 4.527 -0.000 0.000 0.309 523 F C -1.029 174.783 175.800 0.021 0.000 1.098 523 F CA -0.691 57.313 58.000 0.007 0.000 0.937 523 F CB 1.665 40.666 39.000 0.001 0.000 1.250 523 F HN -0.140 nan 8.300 nan 0.000 0.447 524 A N 5.286 127.750 122.820 -0.594 0.000 2.605 524 A HA 0.722 5.042 4.320 -0.000 0.000 0.294 524 A C -2.319 175.025 177.584 -0.401 0.000 1.062 524 A CA -0.732 51.088 52.037 -0.363 0.000 0.682 524 A CB 1.385 20.270 19.000 -0.192 0.000 1.278 524 A HN 0.800 nan 8.150 nan 0.000 0.410 525 L N 0.480 121.581 121.223 -0.204 0.000 2.334 525 L HA 0.670 5.010 4.340 -0.000 0.000 0.276 525 L C -0.930 175.953 176.870 0.023 0.000 1.014 525 L CA -0.466 54.328 54.840 -0.077 0.000 0.815 525 L CB 1.880 43.876 42.059 -0.105 0.000 1.268 525 L HN 0.830 nan 8.230 nan 0.000 0.428 526 W N 2.511 123.734 121.300 -0.128 0.000 2.739 526 W HA 0.663 5.323 4.660 -0.000 0.000 0.331 526 W C -0.975 175.451 176.519 -0.155 0.000 1.049 526 W CA -1.173 56.050 57.345 -0.202 0.000 1.234 526 W CB 1.766 31.059 29.460 -0.278 0.000 1.404 526 W HN 0.435 nan 8.180 nan 0.000 0.477 527 A N 8.666 131.199 122.820 -0.479 0.000 2.654 527 A HA 0.467 4.787 4.320 -0.000 0.000 0.345 527 A C -1.881 175.165 177.584 -0.897 0.000 1.368 527 A CA -1.385 50.311 52.037 -0.568 0.000 0.895 527 A CB 0.593 19.337 19.000 -0.426 0.000 1.143 527 A HN 0.490 nan 8.150 nan 0.000 0.490 528 P HA -0.262 nan 4.420 nan 0.000 0.216 528 P C 1.020 177.972 177.300 -0.581 0.000 1.167 528 P CA 1.915 64.214 63.100 -1.334 0.000 0.914 528 P CB 0.114 31.142 31.700 -1.120 0.000 0.793 529 D N -0.860 119.303 120.400 -0.395 0.000 2.392 529 D HA -0.106 4.534 4.640 -0.000 0.000 0.228 529 D C 1.302 177.499 176.300 -0.172 0.000 1.003 529 D CA 0.877 54.743 54.000 -0.223 0.000 0.917 529 D CB -0.602 40.099 40.800 -0.165 0.000 0.890 529 D HN 0.285 nan 8.370 nan 0.000 0.532 530 L N -1.129 119.968 121.223 -0.210 0.000 2.966 530 L HA 0.308 4.648 4.340 -0.000 0.000 0.262 530 L C 0.527 177.329 176.870 -0.113 0.000 1.165 530 L CA -0.535 54.223 54.840 -0.135 0.000 0.978 530 L CB 0.225 42.211 42.059 -0.122 0.000 1.337 530 L HN -0.226 nan 8.230 nan 0.000 0.563 531 R N 0.498 120.923 120.500 -0.125 0.000 3.502 531 R HA -0.188 4.151 4.340 -0.000 0.000 0.266 531 R C 0.095 176.395 176.300 0.001 0.000 1.077 531 R CA 0.539 56.641 56.100 0.002 0.000 0.718 531 R CB -1.621 28.685 30.300 0.011 0.000 1.120 531 R HN 0.417 nan 8.270 nan 0.000 0.457 532 A N -0.282 122.493 122.820 -0.076 0.000 2.322 532 A HA 0.710 5.030 4.320 -0.000 0.000 0.327 532 A C -0.048 177.496 177.584 -0.067 0.000 1.134 532 A CA -0.540 51.442 52.037 -0.092 0.000 0.831 532 A CB 1.818 20.708 19.000 -0.183 0.000 1.288 532 A HN 0.040 nan 8.150 nan 0.000 0.472 533 V N 2.673 122.541 119.914 -0.076 0.000 2.266 533 V HA 0.224 4.344 4.120 -0.000 0.000 0.266 533 V C -1.960 174.072 176.094 -0.104 0.000 1.036 533 V CA -0.851 61.407 62.300 -0.071 0.000 0.828 533 V CB 0.871 32.652 31.823 -0.069 0.000 1.081 533 V HN 0.772 nan 8.190 nan 0.000 0.449 534 P HA -0.124 nan 4.420 nan 0.000 0.217 534 P C 0.018 177.303 177.300 -0.026 0.000 1.151 534 P CA 1.245 64.263 63.100 -0.137 0.000 0.849 534 P CB 0.320 31.885 31.700 -0.225 0.000 0.787 535 L N -2.072 119.131 121.223 -0.035 0.000 2.505 535 L HA 0.572 4.912 4.340 -0.000 0.000 0.259 535 L C -1.357 175.532 176.870 0.031 0.000 0.952 535 L CA -0.597 54.253 54.840 0.016 0.000 0.840 535 L CB 2.039 44.124 42.059 0.044 0.000 1.358 535 L HN -0.177 nan 8.230 nan 0.000 0.409 536 S N 2.308 118.044 115.700 0.061 0.000 2.547 536 S HA 0.897 5.367 4.470 -0.000 0.000 0.270 536 S C -1.608 173.048 174.600 0.093 0.000 1.150 536 S CA -0.750 57.493 58.200 0.072 0.000 0.850 536 S CB 1.758 64.955 63.200 -0.006 0.000 1.118 536 S HN 0.587 nan 8.310 nan 0.000 0.461 537 V N 1.021 121.008 119.914 0.122 0.000 2.483 537 V HA 0.930 5.050 4.120 -0.000 0.000 0.297 537 V C 0.097 176.204 176.094 0.022 0.000 1.027 537 V CA 0.050 62.388 62.300 0.063 0.000 0.855 537 V CB 0.837 32.699 31.823 0.064 0.000 0.995 537 V HN 1.449 nan 8.190 nan 0.000 0.424 538 A N 4.744 127.561 122.820 -0.006 0.000 2.593 538 A HA 0.931 5.251 4.320 -0.000 0.000 0.290 538 A C -1.422 176.156 177.584 -0.010 0.000 1.126 538 A CA -0.713 51.316 52.037 -0.013 0.000 0.695 538 A CB 1.525 20.523 19.000 -0.004 0.000 1.290 538 A HN 0.711 nan 8.150 nan 0.000 0.414 539 L N 0.795 122.027 121.223 0.014 0.000 2.312 539 L HA 0.676 5.016 4.340 -0.000 0.000 0.281 539 L C -0.854 176.039 176.870 0.038 0.000 1.070 539 L CA -0.736 54.123 54.840 0.031 0.000 0.805 539 L CB 1.413 43.520 42.059 0.081 0.000 1.174 539 L HN 0.453 nan 8.230 nan 0.000 0.434 540 V N 0.707 120.637 119.914 0.028 0.000 2.888 540 V HA 0.217 4.337 4.120 -0.000 0.000 0.309 540 V C -0.273 175.854 176.094 0.055 0.000 1.114 540 V CA -0.733 61.594 62.300 0.044 0.000 0.940 540 V CB 2.093 33.935 31.823 0.032 0.000 1.021 540 V HN 0.833 nan 8.190 nan 0.000 0.426 541 D N 0.896 121.351 120.400 0.091 0.000 2.388 541 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 541 D C -0.380 176.031 176.300 0.186 0.000 1.133 541 D CA 0.033 54.097 54.000 0.106 0.000 0.831 541 D CB 0.423 41.279 40.800 0.094 0.000 0.962 541 D HN 0.460 nan 8.370 nan 0.000 0.502 542 Y N 0.341 120.659 120.300 0.030 0.000 2.433 542 Y HA 0.377 4.927 4.550 -0.000 0.000 0.337 542 Y C -1.359 174.591 175.900 0.083 0.000 1.026 542 Y CA -1.291 56.839 58.100 0.050 0.000 1.037 542 Y CB 1.204 39.683 38.460 0.033 0.000 1.245 542 Y HN 0.008 nan 8.280 nan 0.000 0.443 550 K N 1.976 122.443 120.400 0.111 0.000 2.551 550 K HA 0.282 4.602 4.320 -0.000 0.000 0.269 550 K C -1.030 175.600 176.600 0.050 0.000 0.949 550 K CA -0.811 55.515 56.287 0.065 0.000 0.849 550 K CB 2.447 34.984 32.500 0.061 0.000 1.411 550 K HN 0.472 nan 8.250 nan 0.000 0.432 551 Q N 2.160 121.978 119.800 0.031 0.000 2.337 551 Q HA 0.417 4.757 4.340 -0.000 0.000 0.255 551 Q C -0.449 175.543 176.000 -0.013 0.000 0.997 551 Q CA -0.027 55.786 55.803 0.018 0.000 0.925 551 Q CB 0.480 29.227 28.738 0.015 0.000 1.212 551 Q HN 0.298 nan 8.270 nan 0.000 0.436 552 L N 1.289 122.499 121.223 -0.020 0.000 2.303 552 L HA 0.705 5.045 4.340 -0.000 0.000 0.256 552 L C -0.713 176.126 176.870 -0.051 0.000 1.034 552 L CA -1.266 53.540 54.840 -0.055 0.000 0.832 552 L CB 1.954 43.956 42.059 -0.095 0.000 1.403 552 L HN 0.191 nan 8.230 nan 0.000 0.419 553 V N 1.369 121.240 119.914 -0.071 0.000 2.495 553 V HA 0.544 4.663 4.120 -0.000 0.000 0.298 553 V C -0.632 175.418 176.094 -0.072 0.000 1.031 553 V CA -0.654 61.608 62.300 -0.062 0.000 0.871 553 V CB 2.284 34.065 31.823 -0.070 0.000 0.988 553 V HN 0.431 nan 8.190 nan 0.000 0.432 554 V N 6.582 126.462 119.914 -0.057 0.000 2.680 554 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 554 V C -0.964 175.106 176.094 -0.041 0.000 1.052 554 V CA -0.617 61.646 62.300 -0.062 0.000 0.908 554 V CB 1.906 33.694 31.823 -0.058 0.000 1.001 554 V HN 0.761 nan 8.190 nan 0.000 0.431 555 L N 6.461 127.659 121.223 -0.042 0.000 2.305 555 L HA 0.920 5.260 4.340 -0.000 0.000 0.284 555 L C -0.337 176.521 176.870 -0.019 0.000 1.013 555 L CA -0.193 54.634 54.840 -0.021 0.000 0.819 555 L CB 1.319 43.364 42.059 -0.024 0.000 1.227 555 L HN 0.910 nan 8.230 nan 0.000 0.417 556 A N 4.298 127.116 122.820 -0.004 0.000 2.556 556 A HA 0.741 5.061 4.320 -0.000 0.000 0.294 556 A C -1.238 176.344 177.584 -0.003 0.000 1.091 556 A CA -0.503 51.525 52.037 -0.015 0.000 0.704 556 A CB 2.133 21.121 19.000 -0.021 0.000 1.300 556 A HN 0.535 nan 8.150 nan 0.000 0.406 557 V N -0.158 119.743 119.914 -0.021 0.000 2.350 557 V HA 0.699 4.819 4.120 -0.000 0.000 0.285 557 V C 0.145 176.237 176.094 -0.004 0.000 1.014 557 V CA -0.182 62.116 62.300 -0.003 0.000 0.831 557 V CB -0.276 31.544 31.823 -0.005 0.000 1.000 557 V HN 1.138 nan 8.190 nan 0.000 0.433 558 E N 2.705 122.924 120.200 0.032 0.000 3.229 558 E HA -0.339 4.011 4.350 -0.000 0.000 0.354 558 E C 0.954 177.613 176.600 0.098 0.000 1.487 558 E CA 1.814 58.269 56.400 0.091 0.000 1.617 558 E CB -0.936 28.889 29.700 0.208 0.000 1.768 558 E HN 1.142 nan 8.360 nan 0.000 0.497 559 H N 0.917 119.994 119.070 0.011 0.000 2.551 559 H HA 0.158 4.714 4.556 -0.000 0.000 0.266 559 H C 0.346 175.690 175.328 0.027 0.000 0.964 559 H CA 1.204 57.266 56.048 0.024 0.000 1.180 559 H CB -0.168 29.615 29.762 0.035 0.000 1.408 559 H HN 0.086 nan 8.280 nan 0.000 0.563 560 T N 2.413 116.660 114.554 -0.512 0.000 2.729 560 T HA 0.507 4.856 4.350 -0.000 0.000 0.296 560 T C 0.237 174.846 174.700 -0.152 0.000 0.928 560 T CA -0.074 61.808 62.100 -0.363 0.000 1.045 560 T CB 0.950 69.589 68.868 -0.382 0.000 0.902 560 T HN 0.505 nan 8.240 nan 0.000 0.500 561 A N 4.127 126.886 122.820 -0.101 0.000 2.404 561 A HA 0.408 4.728 4.320 -0.000 0.000 0.273 561 A C 1.184 178.729 177.584 -0.065 0.000 1.144 561 A CA -0.448 51.547 52.037 -0.070 0.000 0.806 561 A CB -0.115 18.845 19.000 -0.067 0.000 1.080 561 A HN 0.996 nan 8.150 nan 0.000 0.509 562 L N 1.487 122.679 121.223 -0.052 0.000 2.249 562 L HA 0.290 4.630 4.340 -0.000 0.000 0.207 562 L C 1.129 177.975 176.870 -0.041 0.000 1.090 562 L CA 1.083 55.900 54.840 -0.038 0.000 0.802 562 L CB -0.168 41.880 42.059 -0.020 0.000 0.947 562 L HN 0.806 nan 8.230 nan 0.000 0.453 563 A N -0.341 122.448 122.820 -0.053 0.000 2.604 563 A HA 0.677 4.996 4.320 -0.000 0.000 0.295 563 A C -1.845 175.683 177.584 -0.093 0.000 1.067 563 A CA -0.398 51.601 52.037 -0.064 0.000 0.683 563 A CB 1.707 20.678 19.000 -0.048 0.000 1.281 563 A HN -0.089 nan 8.150 nan 0.000 0.407 564 L N 1.002 122.154 121.223 -0.119 0.000 2.388 564 L HA 0.933 5.272 4.340 -0.000 0.000 0.264 564 L C -0.567 176.230 176.870 -0.123 0.000 0.998 564 L CA -0.403 54.339 54.840 -0.164 0.000 0.817 564 L CB 1.922 43.792 42.059 -0.315 0.000 1.338 564 L HN 0.874 nan 8.230 nan 0.000 0.414 565 M N 1.676 121.209 119.600 -0.112 0.000 2.284 565 M HA 0.493 4.973 4.480 -0.000 0.000 0.281 565 M C -1.201 175.049 176.300 -0.083 0.000 1.083 565 M CA -0.473 54.777 55.300 -0.083 0.000 0.965 565 M CB 1.641 34.199 32.600 -0.071 0.000 1.717 565 M HN 0.496 nan 8.290 nan 0.000 0.479 566 E N 3.550 123.711 120.200 -0.066 0.000 2.418 566 E HA 0.593 4.943 4.350 -0.000 0.000 0.261 566 E C -0.699 175.847 176.600 -0.090 0.000 1.070 566 E CA 0.205 56.569 56.400 -0.060 0.000 0.931 566 E CB 0.636 30.315 29.700 -0.035 0.000 0.954 566 E HN 0.691 nan 8.360 nan 0.000 0.439 567 I N 0.011 120.519 120.570 -0.103 0.000 2.753 567 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 567 I C -1.265 174.758 176.117 -0.157 0.000 1.425 567 I CA -0.846 60.339 61.300 -0.192 0.000 1.039 567 I CB 1.475 39.331 38.000 -0.241 0.000 1.349 567 I HN 0.200 nan 8.210 nan 0.000 0.430 568 K N 6.909 127.193 120.400 -0.193 0.000 2.480 568 K HA 0.129 4.449 4.320 -0.000 0.000 0.241 568 K C 1.166 177.781 176.600 0.025 0.000 1.261 568 K CA 0.060 56.324 56.287 -0.037 0.000 1.193 568 K CB 0.241 32.775 32.500 0.056 0.000 1.598 568 K HN 0.637 nan 8.250 nan 0.000 0.278 569 V N -2.666 117.254 119.914 0.010 0.000 2.867 569 V HA -0.173 3.947 4.120 -0.000 0.000 0.260 569 V C 1.291 177.467 176.094 0.136 0.000 1.099 569 V CA 1.028 63.381 62.300 0.088 0.000 1.122 569 V CB -0.759 31.109 31.823 0.074 0.000 0.708 569 V HN 0.439 nan 8.190 nan 0.000 0.490 570 c N 1.795 120.460 118.600 0.108 0.000 2.881 570 c HA 0.330 4.900 4.570 -0.000 0.000 0.290 570 c C 1.645 175.785 174.090 0.083 0.000 1.362 570 c CA 0.167 56.553 56.329 0.096 0.000 1.757 570 c CB -0.931 41.621 42.510 0.071 0.000 2.265 570 c HN 0.798 nan 8.230 nan 0.000 0.600 571 D N 0.147 120.612 120.400 0.107 0.000 2.339 571 D HA 0.163 4.803 4.640 -0.000 0.000 0.217 571 D C 1.593 177.920 176.300 0.045 0.000 1.050 571 D CA 0.818 54.864 54.000 0.076 0.000 0.856 571 D CB -0.306 40.549 40.800 0.092 0.000 0.922 571 D HN 0.408 nan 8.370 nan 0.000 0.518 572 G N -0.223 108.609 108.800 0.052 0.000 2.184 572 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 572 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 572 G C 0.232 175.119 174.900 -0.022 0.000 0.975 572 G CA 0.193 45.288 45.100 -0.009 0.000 0.642 572 G HN 0.404 nan 8.290 nan 0.000 0.536 573 Q N 0.189 119.973 119.800 -0.027 0.000 2.256 573 Q HA 0.494 4.834 4.340 -0.000 0.000 0.232 573 Q C 0.299 176.125 176.000 -0.290 0.000 0.965 573 Q CA -0.397 55.310 55.803 -0.158 0.000 0.908 573 Q CB 1.089 29.696 28.738 -0.217 0.000 1.209 573 Q HN 0.637 nan 8.270 nan 0.000 0.489 574 E N 1.108 121.138 120.200 -0.282 0.000 2.249 574 E HA 0.178 4.528 4.350 -0.000 0.000 0.280 574 E C -0.942 175.411 176.600 -0.413 0.000 1.016 574 E CA -0.262 56.021 56.400 -0.196 0.000 0.830 574 E CB 0.641 30.328 29.700 -0.023 0.000 1.081 574 E HN 0.407 nan 8.360 nan 0.000 0.395 575 H N 1.846 120.953 119.070 0.062 0.000 2.747 575 H HA 0.364 4.920 4.556 -0.000 0.000 0.371 575 H C -0.974 174.314 175.328 -0.067 0.000 1.161 575 H CA -0.762 55.290 56.048 0.007 0.000 1.167 575 H CB 1.875 31.641 29.762 0.007 0.000 1.732 575 H HN 0.228 nan 8.280 nan 0.000 0.544 576 V N 2.994 122.903 119.914 -0.007 0.000 2.347 576 V HA 0.199 4.319 4.120 -0.000 0.000 0.280 576 V C 0.082 176.091 176.094 -0.141 0.000 1.021 576 V CA -0.688 61.473 62.300 -0.233 0.000 0.847 576 V CB 1.404 33.052 31.823 -0.292 0.000 0.990 576 V HN 0.395 nan 8.190 nan 0.000 0.444 577 V N 4.762 124.581 119.914 -0.158 0.000 2.398 577 V HA 0.670 4.790 4.120 -0.000 0.000 0.286 577 V C 0.307 176.322 176.094 -0.132 0.000 1.026 577 V CA -0.271 61.960 62.300 -0.115 0.000 0.868 577 V CB 1.985 33.749 31.823 -0.098 0.000 0.982 577 V HN 1.016 nan 8.190 nan 0.000 0.443 578 T N 2.090 116.578 114.554 -0.109 0.000 2.876 578 T HA 0.847 5.197 4.350 -0.000 0.000 0.289 578 T C -1.053 173.590 174.700 -0.094 0.000 1.014 578 T CA -0.704 61.333 62.100 -0.106 0.000 0.986 578 T CB 1.913 70.728 68.868 -0.087 0.000 1.021 578 T HN 0.325 nan 8.240 nan 0.000 0.458 579 V N 2.558 122.408 119.914 -0.107 0.000 2.760 579 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 579 V C -0.621 175.425 176.094 -0.080 0.000 1.077 579 V CA -0.750 61.496 62.300 -0.089 0.000 0.910 579 V CB 2.351 34.113 31.823 -0.102 0.000 1.008 579 V HN 1.317 nan 8.190 nan 0.000 0.424 580 S N 4.911 120.579 115.700 -0.054 0.000 2.619 580 S HA 0.892 5.362 4.470 -0.000 0.000 0.280 580 S C -1.441 173.136 174.600 -0.039 0.000 1.150 580 S CA -0.694 57.477 58.200 -0.049 0.000 0.978 580 S CB 1.566 64.732 63.200 -0.057 0.000 1.041 580 S HN 0.427 nan 8.310 nan 0.000 0.485 581 L N 2.705 123.908 121.223 -0.033 0.000 2.401 581 L HA 0.795 5.135 4.340 -0.000 0.000 0.266 581 L C 0.181 176.833 176.870 -0.363 0.000 0.991 581 L CA -0.476 54.343 54.840 -0.036 0.000 0.818 581 L CB 2.173 44.358 42.059 0.210 0.000 1.321 581 L HN 0.849 nan 8.230 nan 0.000 0.413 582 R N -0.345 119.816 120.500 -0.566 0.000 2.762 582 R HA 0.291 4.631 4.340 -0.000 0.000 0.271 582 R C -1.553 174.332 176.300 -0.692 0.000 1.038 582 R CA -1.172 54.284 56.100 -1.073 0.000 0.906 582 R CB 0.978 30.936 30.300 -0.570 0.000 1.259 582 R HN 0.596 nan 8.270 nan 0.000 0.457 583 D N 0.818 120.850 120.400 -0.612 0.000 2.581 583 D HA -0.036 4.604 4.640 -0.000 0.000 0.238 583 D C 0.735 177.030 176.300 -0.009 0.000 1.145 583 D CA 2.291 56.269 54.000 -0.037 0.000 0.866 583 D CB 0.511 41.305 40.800 -0.010 0.000 1.151 583 D HN 0.703 nan 8.370 nan 0.000 0.500 584 G N 3.505 112.360 108.800 0.091 0.000 2.225 584 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 584 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 584 G C 0.164 175.075 174.900 0.017 0.000 1.024 584 G CA 0.894 46.024 45.100 0.050 0.000 0.784 584 G HN 0.736 nan 8.290 nan 0.000 0.507 585 E N -1.068 119.140 120.200 0.014 0.000 2.354 585 E HA 0.669 5.019 4.350 -0.000 0.000 0.283 585 E C -0.814 175.789 176.600 0.005 0.000 0.938 585 E CA -0.357 56.035 56.400 -0.013 0.000 0.777 585 E CB 1.480 31.143 29.700 -0.060 0.000 1.222 585 E HN 1.282 nan 8.360 nan 0.000 0.423 586 A N 2.897 125.722 122.820 0.009 0.000 2.437 586 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 586 A C -1.119 176.462 177.584 -0.005 0.000 1.038 586 A CA -0.500 51.547 52.037 0.018 0.000 0.708 586 A CB 2.117 21.144 19.000 0.045 0.000 1.251 586 A HN 0.414 nan 8.150 nan 0.000 0.409 587 T N 2.144 116.688 114.554 -0.017 0.000 2.886 587 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 587 T C -1.245 173.435 174.700 -0.034 0.000 1.012 587 T CA -0.330 61.754 62.100 -0.027 0.000 0.982 587 T CB 1.375 70.223 68.868 -0.033 0.000 1.018 587 T HN 0.957 nan 8.240 nan 0.000 0.451 588 L N 2.864 124.065 121.223 -0.037 0.000 2.356 588 L HA 0.700 5.040 4.340 -0.000 0.000 0.277 588 L C -0.875 175.966 176.870 -0.048 0.000 0.996 588 L CA -0.156 54.656 54.840 -0.046 0.000 0.822 588 L CB 1.414 43.444 42.059 -0.048 0.000 1.256 588 L HN 0.647 nan 8.230 nan 0.000 0.413 589 E N 3.839 124.007 120.200 -0.054 0.000 2.317 589 E HA 0.654 5.004 4.350 -0.000 0.000 0.270 589 E C -1.581 174.985 176.600 -0.057 0.000 0.885 589 E CA -0.995 55.375 56.400 -0.050 0.000 0.760 589 E CB 2.966 32.639 29.700 -0.045 0.000 1.227 589 E HN 0.377 nan 8.360 nan 0.000 0.434 590 V N 2.563 122.446 119.914 -0.051 0.000 2.443 590 V HA 0.135 4.255 4.120 -0.000 0.000 0.293 590 V C -0.781 175.297 176.094 -0.027 0.000 1.021 590 V CA -0.759 61.510 62.300 -0.051 0.000 0.848 590 V CB 1.453 33.232 31.823 -0.073 0.000 0.998 590 V HN 0.772 nan 8.190 nan 0.000 0.424 591 D N 4.503 124.897 120.400 -0.010 0.000 2.697 591 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 591 D C 1.365 177.665 176.300 0.000 0.000 1.152 591 D CA 1.808 55.816 54.000 0.013 0.000 0.666 591 D CB -1.025 39.811 40.800 0.060 0.000 1.037 591 D HN 1.405 nan 8.370 nan 0.000 0.423 592 G N -1.295 107.496 108.800 -0.015 0.000 2.212 592 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 592 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 592 G C 0.527 175.418 174.900 -0.015 0.000 0.978 592 G CA 0.754 45.846 45.100 -0.014 0.000 0.632 592 G HN 0.573 nan 8.290 nan 0.000 0.537 593 T N 1.170 115.713 114.554 -0.017 0.000 2.767 593 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 593 T C 0.405 175.089 174.700 -0.026 0.000 0.973 593 T CA -0.509 61.580 62.100 -0.019 0.000 0.996 593 T CB 1.761 70.620 68.868 -0.016 0.000 0.927 593 T HN 0.495 nan 8.240 nan 0.000 0.456 594 R N 1.897 122.382 120.500 -0.025 0.000 2.491 594 R HA 0.461 4.801 4.340 -0.000 0.000 0.283 594 R C 0.648 176.931 176.300 -0.030 0.000 1.072 594 R CA -0.217 55.866 56.100 -0.028 0.000 1.048 594 R CB 0.309 30.594 30.300 -0.024 0.000 0.983 594 R HN 0.797 nan 8.270 nan 0.000 0.450 595 G N 2.260 111.038 108.800 -0.036 0.000 2.451 595 G HA2 0.150 4.110 3.960 -0.000 0.000 0.303 595 G HA3 0.150 4.110 3.960 -0.000 0.000 0.303 595 G C -0.831 174.049 174.900 -0.033 0.000 1.166 595 G CA -0.585 44.491 45.100 -0.040 0.000 0.884 595 G HN 0.604 nan 8.290 nan 0.000 0.514 596 Q N 0.071 119.853 119.800 -0.030 0.000 2.327 596 Q HA 0.234 4.574 4.340 -0.000 0.000 0.254 596 Q C 0.473 176.457 176.000 -0.026 0.000 0.952 596 Q CA -0.101 55.690 55.803 -0.020 0.000 0.884 596 Q CB 1.280 30.014 28.738 -0.007 0.000 1.224 596 Q HN 0.475 nan 8.270 nan 0.000 0.422 597 S N 1.323 117.012 115.700 -0.019 0.000 2.562 597 S HA -0.015 4.455 4.470 -0.000 0.000 0.281 597 S C 0.606 175.196 174.600 -0.016 0.000 1.333 597 S CA -0.251 57.938 58.200 -0.019 0.000 1.052 597 S CB 0.473 63.666 63.200 -0.012 0.000 0.884 597 S HN 0.516 nan 8.310 nan 0.000 0.506 598 E N 1.899 122.085 120.200 -0.023 0.000 2.476 598 E HA 0.137 4.487 4.350 -0.000 0.000 0.199 598 E C 0.415 177.007 176.600 -0.013 0.000 1.021 598 E CA 0.209 56.599 56.400 -0.017 0.000 0.907 598 E CB 0.576 30.256 29.700 -0.034 0.000 0.974 598 E HN 0.574 nan 8.360 nan 0.000 0.489 599 V N -1.519 118.387 119.914 -0.014 0.000 3.126 599 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 599 V C 0.301 176.391 176.094 -0.007 0.000 1.138 599 V CA -1.103 61.190 62.300 -0.012 0.000 1.034 599 V CB 1.697 33.509 31.823 -0.018 0.000 1.075 599 V HN 0.036 nan 8.190 nan 0.000 0.442 600 S N 1.280 116.978 115.700 -0.004 0.000 2.645 600 S HA 0.642 5.112 4.470 -0.000 0.000 0.266 600 S C 1.360 175.960 174.600 -0.000 0.000 1.258 600 S CA 0.047 58.245 58.200 -0.002 0.000 0.990 600 S CB 1.224 64.423 63.200 -0.001 0.000 0.967 600 S HN 1.941 nan 8.310 nan 0.000 0.556 601 A N 1.546 124.367 122.820 0.001 0.000 1.940 601 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 601 A C 2.384 179.972 177.584 0.006 0.000 1.176 601 A CA 1.916 53.955 52.037 0.004 0.000 0.631 601 A CB -1.713 17.289 19.000 0.003 0.000 0.814 601 A HN 1.336 nan 8.150 nan 0.000 0.446 602 A N 0.412 123.234 122.820 0.004 0.000 1.858 602 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 602 A C 2.203 179.790 177.584 0.004 0.000 1.190 602 A CA 1.771 53.811 52.037 0.005 0.000 0.617 602 A CB -0.757 18.245 19.000 0.003 0.000 0.827 602 A HN 0.778 nan 8.150 nan 0.000 0.443 603 Q N -0.487 119.314 119.800 0.001 0.000 2.297 603 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 603 Q C 1.983 177.982 176.000 -0.002 0.000 0.962 603 Q CA 1.160 56.962 55.803 -0.002 0.000 0.879 603 Q CB -0.453 28.281 28.738 -0.006 0.000 0.947 603 Q HN 0.605 nan 8.270 nan 0.000 0.462 604 L N 0.442 121.667 121.223 0.003 0.000 2.056 604 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 604 L C 2.170 179.055 176.870 0.024 0.000 1.078 604 L CA 1.320 56.167 54.840 0.011 0.000 0.749 604 L CB -0.109 41.959 42.059 0.014 0.000 0.901 604 L HN 0.315 nan 8.230 nan 0.000 0.433 605 Q N -0.334 119.480 119.800 0.023 0.000 2.167 605 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 605 Q C 1.947 177.959 176.000 0.020 0.000 0.970 605 Q CA 1.068 56.891 55.803 0.033 0.000 0.855 605 Q CB -0.298 28.456 28.738 0.027 0.000 0.911 605 Q HN 0.523 nan 8.270 nan 0.000 0.438 606 E N 1.086 121.289 120.200 0.005 0.000 2.047 606 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 606 E C 1.876 178.463 176.600 -0.021 0.000 0.987 606 E CA 0.781 57.176 56.400 -0.008 0.000 0.799 606 E CB 0.218 29.913 29.700 -0.008 0.000 0.752 606 E HN 0.130 nan 8.360 nan 0.000 0.449 607 R N 0.409 120.899 120.500 -0.016 0.000 2.073 607 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 607 R C 2.687 178.965 176.300 -0.037 0.000 1.134 607 R CA 0.832 56.915 56.100 -0.028 0.000 0.952 607 R CB -1.056 29.230 30.300 -0.023 0.000 0.850 607 R HN 0.306 nan 8.270 nan 0.000 0.433 608 L N 0.372 121.600 121.223 0.007 0.000 2.127 608 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 608 L C 2.608 179.440 176.870 -0.063 0.000 1.089 608 L CA 1.226 56.086 54.840 0.034 0.000 0.757 608 L CB -0.662 41.513 42.059 0.193 0.000 0.899 608 L HN 0.173 nan 8.230 nan 0.000 0.434 609 A N -0.261 122.531 122.820 -0.046 0.000 1.902 609 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 609 A C 2.331 179.807 177.584 -0.180 0.000 1.181 609 A CA 1.619 53.607 52.037 -0.082 0.000 0.623 609 A CB -0.703 18.270 19.000 -0.045 0.000 0.818 609 A HN 0.188 nan 8.150 nan 0.000 0.443 610 V N -0.231 119.571 119.914 -0.188 0.000 2.358 610 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 610 V C 2.474 178.313 176.094 -0.425 0.000 1.047 610 V CA 1.826 63.947 62.300 -0.299 0.000 1.035 610 V CB -0.751 30.936 31.823 -0.227 0.000 0.658 610 V HN 0.587 nan 8.190 nan 0.000 0.452 611 L N 0.431 121.468 121.223 -0.311 0.000 2.012 611 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 611 L C 2.379 178.932 176.870 -0.528 0.000 1.073 611 L CA 1.985 56.625 54.840 -0.334 0.000 0.748 611 L CB -0.849 40.984 42.059 -0.377 0.000 0.891 611 L HN 0.385 nan 8.230 nan 0.000 0.431 612 E N -0.671 119.120 120.200 -0.682 0.000 2.070 612 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 612 E C 2.285 178.666 176.600 -0.366 0.000 1.004 612 E CA 1.616 57.596 56.400 -0.700 0.000 0.805 612 E CB -0.195 29.221 29.700 -0.474 0.000 0.744 612 E HN 0.504 nan 8.360 nan 0.000 0.451 613 R N -0.233 120.083 120.500 -0.307 0.000 2.103 613 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 613 R C 2.184 178.389 176.300 -0.159 0.000 1.142 613 R CA 1.606 57.570 56.100 -0.228 0.000 0.960 613 R CB -0.453 29.684 30.300 -0.272 0.000 0.858 613 R HN 0.445 nan 8.270 nan 0.000 0.439 614 H N 0.314 119.282 119.070 -0.169 0.000 2.293 614 H HA -0.059 4.497 4.556 0.000 0.000 0.300 614 H C 2.110 177.362 175.328 -0.127 0.000 1.082 614 H CA 1.185 57.147 56.048 -0.144 0.000 1.308 614 H CB -0.044 29.626 29.762 -0.153 0.000 1.375 614 H HN 0.074 nan 8.280 nan 0.000 0.495 615 L N 0.487 121.691 121.223 -0.033 0.000 2.450 615 L HA -0.128 4.211 4.340 -0.000 0.000 0.224 615 L C 2.302 179.183 176.870 0.019 0.000 1.149 615 L CA 0.428 55.260 54.840 -0.014 0.000 0.816 615 L CB -0.158 41.858 42.059 -0.072 0.000 0.932 615 L HN 0.131 nan 8.230 nan 0.000 0.449 616 R N -0.022 120.466 120.500 -0.020 0.000 2.189 616 R HA 0.033 4.373 4.340 -0.000 0.000 0.223 616 R C 0.276 176.585 176.300 0.014 0.000 1.092 616 R CA 0.439 56.537 56.100 -0.003 0.000 0.989 616 R CB 0.082 30.363 30.300 -0.031 0.000 0.876 616 R HN 0.155 nan 8.270 nan 0.000 0.457 617 S N 0.245 115.953 115.700 0.013 0.000 2.536 617 S HA 0.469 4.939 4.470 -0.000 0.000 0.298 617 S C -2.699 171.908 174.600 0.012 0.000 1.083 617 S CA -1.433 56.770 58.200 0.006 0.000 0.995 617 S CB 2.084 65.276 63.200 -0.014 0.000 1.058 617 S HN -0.080 nan 8.310 nan 0.000 0.488 618 P HA 0.041 nan 4.420 nan 0.000 0.257 618 P C -0.678 176.617 177.300 -0.008 0.000 1.162 618 P CA 0.137 63.249 63.100 0.020 0.000 0.762 618 P CB 0.067 31.771 31.700 0.007 0.000 0.753 619 V N 2.019 121.959 119.914 0.044 0.000 3.074 619 V HA 0.601 4.720 4.120 -0.000 0.000 0.314 619 V C -0.694 175.467 176.094 0.113 0.000 1.117 619 V CA -1.127 61.188 62.300 0.025 0.000 1.014 619 V CB 2.122 33.963 31.823 0.031 0.000 1.057 619 V HN 0.168 nan 8.190 nan 0.000 0.438 620 L N 1.264 122.578 121.223 0.152 0.000 2.325 620 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 620 L C 0.045 177.091 176.870 0.293 0.000 1.023 620 L CA -0.334 54.643 54.840 0.228 0.000 0.811 620 L CB 2.199 44.404 42.059 0.242 0.000 1.249 620 L HN 0.788 nan 8.230 nan 0.000 0.431 621 T N 2.544 117.243 114.554 0.240 0.000 2.744 621 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 621 T C -0.561 174.205 174.700 0.109 0.000 0.957 621 T CA -0.154 62.044 62.100 0.163 0.000 1.002 621 T CB 0.272 69.284 68.868 0.239 0.000 0.919 621 T HN 0.073 nan 8.240 nan 0.000 0.468 622 F N 1.837 121.719 119.950 -0.114 0.000 2.458 622 F HA 0.672 5.199 4.527 -0.000 0.000 0.330 622 F C 0.431 176.228 175.800 -0.004 0.000 1.082 622 F CA -1.152 56.836 58.000 -0.021 0.000 0.995 622 F CB 1.381 40.267 39.000 -0.190 0.000 1.170 622 F HN 0.564 nan 8.300 nan 0.000 0.478 623 A N 1.322 124.347 122.820 0.342 0.000 2.319 623 A HA 0.583 4.903 4.320 -0.000 0.000 0.310 623 A C 0.552 178.333 177.584 0.328 0.000 1.152 623 A CA -0.067 52.159 52.037 0.314 0.000 0.783 623 A CB 0.614 19.868 19.000 0.424 0.000 1.184 623 A HN 1.472 nan 8.150 nan 0.000 0.474 624 G N 1.057 109.902 108.800 0.075 0.000 2.162 624 G HA2 0.255 4.215 3.960 -0.000 0.000 0.260 624 G HA3 0.255 4.215 3.960 -0.000 0.000 0.260 624 G C 1.102 176.189 174.900 0.311 0.000 0.976 624 G CA 0.781 45.907 45.100 0.044 0.000 0.655 624 G HN 2.725 nan 8.290 nan 0.000 0.533 625 G N -1.758 107.217 108.800 0.292 0.000 2.320 625 G HA2 0.611 4.571 3.960 -0.000 0.000 0.296 625 G HA3 0.611 4.571 3.960 -0.000 0.000 0.296 625 G C -1.466 173.414 174.900 -0.033 0.000 1.306 625 G CA -0.379 44.809 45.100 0.147 0.000 0.836 625 G HN 0.900 nan 8.290 nan 0.000 0.517 626 L N 0.890 121.918 121.223 -0.325 0.000 2.359 626 L HA 0.655 4.995 4.340 -0.000 0.000 0.256 626 L C -2.050 174.434 176.870 -0.643 0.000 1.026 626 L CA -1.985 52.400 54.840 -0.759 0.000 0.828 626 L CB 3.228 44.884 42.059 -0.671 0.000 1.406 626 L HN 0.484 nan 8.230 nan 0.000 0.413 627 P HA 0.073 nan 4.420 nan 0.000 0.302 627 P C -1.195 175.828 177.300 -0.463 0.000 1.307 627 P CA -0.379 62.360 63.100 -0.601 0.000 0.754 627 P CB 0.500 31.537 31.700 -1.104 0.000 1.298 628 D N 0.069 120.316 120.400 -0.255 0.000 2.359 628 D HA 0.181 4.821 4.640 -0.000 0.000 0.273 628 D C -0.202 175.992 176.300 -0.177 0.000 1.362 628 D CA 0.150 54.054 54.000 -0.160 0.000 1.010 628 D CB -0.820 39.946 40.800 -0.058 0.000 1.090 628 D HN 0.159 nan 8.370 nan 0.000 0.521 629 V N 1.729 121.523 119.914 -0.200 0.000 2.960 629 V HA 0.763 4.883 4.120 -0.000 0.000 0.315 629 V C -2.441 173.588 176.094 -0.109 0.000 1.087 629 V CA -2.263 59.956 62.300 -0.136 0.000 0.982 629 V CB 1.300 33.009 31.823 -0.191 0.000 1.039 629 V HN 0.253 nan 8.190 nan 0.000 0.437 630 P HA 0.103 nan 4.420 nan 0.000 0.266 630 P C 0.772 177.987 177.300 -0.141 0.000 1.195 630 P CA 0.160 63.201 63.100 -0.098 0.000 0.768 630 P CB 1.034 32.683 31.700 -0.084 0.000 0.838 631 V N 2.952 122.761 119.914 -0.175 0.000 2.720 631 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 631 V C 1.684 177.539 176.094 -0.399 0.000 1.082 631 V CA 2.694 64.846 62.300 -0.247 0.000 1.101 631 V CB -1.113 30.560 31.823 -0.249 0.000 0.693 631 V HN 0.814 nan 8.190 nan 0.000 0.479 632 T N -3.939 110.398 114.554 -0.363 0.000 3.107 632 T HA 0.021 4.371 4.350 -0.000 0.000 0.249 632 T C 1.813 176.440 174.700 -0.123 0.000 1.096 632 T CA 0.997 62.908 62.100 -0.315 0.000 1.012 632 T CB 0.126 68.856 68.868 -0.230 0.000 0.977 632 T HN 0.365 nan 8.240 nan 0.000 0.527 633 S N 0.873 116.508 115.700 -0.107 0.000 2.402 633 S HA 0.486 4.956 4.470 -0.000 0.000 0.229 633 S C 0.788 175.389 174.600 0.002 0.000 1.021 633 S CA 0.547 58.717 58.200 -0.049 0.000 0.974 633 S CB -0.343 62.816 63.200 -0.068 0.000 0.800 633 S HN 0.945 nan 8.310 nan 0.000 0.484 634 A N -0.149 122.667 122.820 -0.006 0.000 2.610 634 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 634 A C -2.456 175.157 177.584 0.048 0.000 1.086 634 A CA -1.059 50.990 52.037 0.020 0.000 0.677 634 A CB 0.112 19.093 19.000 -0.033 0.000 1.278 634 A HN 0.094 nan 8.150 nan 0.000 0.414 635 P HA 0.005 nan 4.420 nan 0.000 0.215 635 P C 0.069 177.409 177.300 0.066 0.000 1.153 635 P CA 1.185 64.335 63.100 0.084 0.000 0.853 635 P CB 0.135 31.864 31.700 0.047 0.000 0.788 636 V N -1.262 118.664 119.914 0.019 0.000 2.735 636 V HA 0.318 4.437 4.120 -0.000 0.000 0.310 636 V C 0.727 176.787 176.094 -0.057 0.000 1.061 636 V CA -0.011 62.288 62.300 -0.001 0.000 0.913 636 V CB 1.816 33.642 31.823 0.005 0.000 1.005 636 V HN 0.068 nan 8.190 nan 0.000 0.428 637 T N -0.525 113.978 114.554 -0.084 0.000 3.087 637 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 637 T C 0.563 175.120 174.700 -0.238 0.000 0.956 637 T CA 0.527 62.523 62.100 -0.175 0.000 0.894 637 T CB 0.484 69.246 68.868 -0.176 0.000 1.160 637 T HN 0.913 nan 8.240 nan 0.000 0.532 638 A N 1.314 124.053 122.820 -0.134 0.000 2.406 638 A HA 0.616 4.936 4.320 -0.000 0.000 0.243 638 A C -0.286 177.220 177.584 -0.131 0.000 1.082 638 A CA -0.367 51.608 52.037 -0.103 0.000 0.786 638 A CB -0.217 18.794 19.000 0.018 0.000 1.029 638 A HN 0.431 nan 8.150 nan 0.000 0.495 639 F N -0.029 119.945 119.950 0.040 0.000 2.429 639 F HA 0.317 4.845 4.527 0.000 0.000 0.348 639 F C 0.391 176.230 175.800 0.066 0.000 1.109 639 F CA 0.459 58.496 58.000 0.061 0.000 1.232 639 F CB 0.536 39.550 39.000 0.023 0.000 1.157 639 F HN 0.591 nan 8.300 nan 0.000 0.564 640 Y N 3.153 123.527 120.300 0.124 0.000 2.336 640 Y HA 0.417 4.967 4.550 0.000 0.000 0.331 640 Y C -0.194 175.693 175.900 -0.022 0.000 1.211 640 Y CA -0.976 57.121 58.100 -0.005 0.000 1.346 640 Y CB 0.661 39.038 38.460 -0.139 0.000 1.271 640 Y HN 0.576 nan 8.280 nan 0.000 0.538 641 R N 3.568 123.538 120.500 -0.883 0.000 2.483 641 R HA 0.687 5.027 4.340 -0.000 0.000 0.303 641 R C -0.823 174.753 176.300 -1.208 0.000 0.987 641 R CA 0.207 55.815 56.100 -0.819 0.000 0.881 641 R CB 1.042 31.124 30.300 -0.363 0.000 1.177 641 R HN 1.092 nan 8.270 nan 0.000 0.451 642 G N 1.528 109.608 108.800 -1.200 0.000 2.340 642 G HA2 0.050 4.010 3.960 -0.000 0.000 0.282 642 G HA3 0.050 4.010 3.960 -0.000 0.000 0.282 642 G C -1.477 173.199 174.900 -0.373 0.000 1.312 642 G CA -0.376 44.252 45.100 -0.787 0.000 0.942 642 G HN 0.777 nan 8.290 nan 0.000 0.495 643 c N 0.520 119.207 118.600 0.145 0.000 2.365 643 c HA 0.942 5.512 4.570 -0.000 0.000 0.351 643 c C 0.269 174.619 174.090 0.432 0.000 1.240 643 c CA 0.136 56.684 56.329 0.366 0.000 2.062 643 c CB -0.071 42.660 42.510 0.368 0.000 2.387 643 c HN 1.020 nan 8.230 nan 0.000 0.537 644 M N 4.666 124.520 119.600 0.424 0.000 2.414 644 M HA 0.393 4.873 4.480 -0.000 0.000 0.287 644 M C -1.258 175.211 176.300 0.282 0.000 1.181 644 M CA 0.096 55.574 55.300 0.297 0.000 0.933 644 M CB 2.187 34.849 32.600 0.103 0.000 1.732 644 M HN 0.657 nan 8.290 nan 0.000 0.486 645 T N 4.692 119.368 114.554 0.204 0.000 2.861 645 T HA 0.716 5.066 4.350 -0.000 0.000 0.287 645 T C -1.202 173.595 174.700 0.162 0.000 1.003 645 T CA -0.529 61.678 62.100 0.177 0.000 0.977 645 T CB 1.428 70.370 68.868 0.123 0.000 0.996 645 T HN 0.571 nan 8.240 nan 0.000 0.448 646 L N 2.500 123.809 121.223 0.143 0.000 2.386 646 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 646 L C -0.129 176.786 176.870 0.075 0.000 0.993 646 L CA -0.732 54.173 54.840 0.107 0.000 0.819 646 L CB 2.206 44.347 42.059 0.137 0.000 1.294 646 L HN 0.573 nan 8.230 nan 0.000 0.414 647 E N 2.557 122.783 120.200 0.042 0.000 2.218 647 E HA 0.553 4.903 4.350 -0.000 0.000 0.263 647 E C -1.841 174.748 176.600 -0.018 0.000 0.879 647 E CA -0.579 55.833 56.400 0.020 0.000 0.762 647 E CB 2.237 31.959 29.700 0.037 0.000 1.166 647 E HN 0.307 nan 8.360 nan 0.000 0.415 648 V N 4.965 124.872 119.914 -0.012 0.000 2.448 648 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 648 V C -0.005 176.091 176.094 0.004 0.000 1.025 648 V CA -0.959 61.342 62.300 0.002 0.000 0.859 648 V CB 1.550 33.430 31.823 0.094 0.000 0.988 648 V HN 0.873 nan 8.190 nan 0.000 0.431 649 N N 4.228 122.941 118.700 0.022 0.000 2.725 649 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 649 N C 0.701 176.209 175.510 -0.004 0.000 1.031 649 N CA 1.105 54.165 53.050 0.016 0.000 0.720 649 N CB -0.767 37.719 38.487 -0.003 0.000 0.930 649 N HN 0.888 nan 8.380 nan 0.000 0.543 650 R N -2.645 117.852 120.500 -0.004 0.000 3.878 650 R HA -0.230 4.110 4.340 -0.000 0.000 0.330 650 R C -0.447 175.854 176.300 0.001 0.000 1.186 650 R CA 1.280 57.379 56.100 -0.001 0.000 0.885 650 R CB -1.106 29.194 30.300 -0.001 0.000 1.377 650 R HN 0.425 nan 8.270 nan 0.000 0.523 651 R N 0.745 121.242 120.500 -0.004 0.000 2.476 651 R HA 0.275 4.615 4.340 -0.000 0.000 0.305 651 R C -0.637 175.662 176.300 -0.001 0.000 0.965 651 R CA -1.047 55.051 56.100 -0.003 0.000 0.867 651 R CB 1.449 31.741 30.300 -0.015 0.000 1.176 651 R HN -0.047 nan 8.270 nan 0.000 0.447 652 L N 4.314 125.547 121.223 0.017 0.000 2.499 652 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 652 L C -0.750 176.137 176.870 0.028 0.000 1.195 652 L CA 0.580 55.439 54.840 0.032 0.000 0.882 652 L CB 0.330 42.417 42.059 0.046 0.000 1.133 652 L HN 0.519 nan 8.230 nan 0.000 0.483 653 L N 5.015 126.251 121.223 0.022 0.000 2.290 653 L HA 0.279 4.619 4.340 -0.000 0.000 0.284 653 L C -0.174 176.769 176.870 0.123 0.000 1.078 653 L CA -0.329 54.508 54.840 -0.004 0.000 0.815 653 L CB 0.889 42.890 42.059 -0.096 0.000 1.162 653 L HN 0.628 nan 8.230 nan 0.000 0.435 654 D N 3.874 124.385 120.400 0.186 0.000 2.373 654 D HA 0.180 4.820 4.640 -0.000 0.000 0.227 654 D C 0.975 177.423 176.300 0.245 0.000 1.091 654 D CA -0.349 53.785 54.000 0.223 0.000 0.840 654 D CB 1.546 42.488 40.800 0.236 0.000 1.060 654 D HN 0.411 nan 8.370 nan 0.000 0.502 655 L N 2.543 123.838 121.223 0.121 0.000 2.261 655 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 655 L C 1.176 178.034 176.870 -0.020 0.000 1.114 655 L CA 0.817 55.695 54.840 0.063 0.000 0.777 655 L CB -0.062 41.961 42.059 -0.061 0.000 0.910 655 L HN 0.385 nan 8.230 nan 0.000 0.440 656 D N -0.160 120.259 120.400 0.032 0.000 2.371 656 D HA -0.095 4.545 4.640 -0.000 0.000 0.221 656 D C 1.653 177.961 176.300 0.012 0.000 0.986 656 D CA 0.734 54.748 54.000 0.024 0.000 0.899 656 D CB 0.190 41.054 40.800 0.108 0.000 0.902 656 D HN 0.353 nan 8.370 nan 0.000 0.530 657 E N 0.152 120.388 120.200 0.061 0.000 2.481 657 E HA 0.193 4.543 4.350 -0.000 0.000 0.198 657 E C 0.517 177.079 176.600 -0.063 0.000 1.027 657 E CA -0.150 56.292 56.400 0.071 0.000 0.900 657 E CB 0.598 30.411 29.700 0.188 0.000 0.993 657 E HN 0.076 nan 8.360 nan 0.000 0.482 658 A N 0.946 123.555 122.820 -0.352 0.000 2.445 658 A HA 0.394 4.713 4.320 -0.000 0.000 0.242 658 A C 1.496 178.773 177.584 -0.511 0.000 1.075 658 A CA 0.569 52.050 52.037 -0.928 0.000 0.777 658 A CB 0.605 18.995 19.000 -1.015 0.000 1.013 658 A HN 0.172 nan 8.150 nan 0.000 0.493 659 A N 0.826 123.358 122.820 -0.480 0.000 1.972 659 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 659 A C 0.519 177.900 177.584 -0.338 0.000 1.169 659 A CA 1.954 53.836 52.037 -0.259 0.000 0.635 659 A CB -0.297 18.661 19.000 -0.071 0.000 0.810 659 A HN 1.478 nan 8.150 nan 0.000 0.446 660 Y N -1.566 118.255 120.300 -0.798 0.000 2.480 660 Y HA 0.528 5.078 4.550 -0.000 0.000 0.329 660 Y C -1.004 174.590 175.900 -0.510 0.000 1.127 660 Y CA -1.228 56.463 58.100 -0.683 0.000 1.037 660 Y CB 1.197 39.081 38.460 -0.960 0.000 1.320 660 Y HN 0.010 nan 8.280 nan 0.000 0.446 661 K N 5.515 125.230 120.400 -1.141 0.000 2.578 661 K HA 0.192 4.512 4.320 -0.000 0.000 0.250 661 K C -1.370 174.666 176.600 -0.940 0.000 0.955 661 K CA -0.662 55.155 56.287 -0.783 0.000 0.825 661 K CB 0.868 33.113 32.500 -0.425 0.000 1.151 661 K HN 0.978 nan 8.250 nan 0.000 0.432 662 H N 2.962 121.579 119.070 -0.754 0.000 3.094 662 H HA -0.060 4.496 4.556 -0.000 0.000 0.320 662 H C 0.904 176.046 175.328 -0.310 0.000 1.000 662 H CA 1.686 57.465 56.048 -0.448 0.000 1.413 662 H CB 1.142 30.753 29.762 -0.252 0.000 1.405 662 H HN 0.843 nan 8.280 nan 0.000 0.586 663 S N 2.924 118.278 115.700 -0.576 0.000 2.440 663 S HA -0.179 4.291 4.470 -0.000 0.000 0.240 663 S C 0.970 175.500 174.600 -0.118 0.000 1.014 663 S CA 1.509 59.521 58.200 -0.313 0.000 0.980 663 S CB 0.140 63.161 63.200 -0.297 0.000 0.775 663 S HN 0.670 nan 8.310 nan 0.000 0.499 664 D N 1.025 121.449 120.400 0.040 0.000 2.349 664 D HA 0.273 4.913 4.640 -0.000 0.000 0.224 664 D C 0.294 176.622 176.300 0.048 0.000 1.029 664 D CA 0.143 54.199 54.000 0.093 0.000 0.879 664 D CB -0.112 40.787 40.800 0.165 0.000 0.906 664 D HN 0.492 nan 8.370 nan 0.000 0.528 665 I N 1.672 122.239 120.570 -0.006 0.000 2.416 665 I HA 0.025 4.195 4.170 -0.000 0.000 0.288 665 I C 0.507 176.574 176.117 -0.082 0.000 1.051 665 I CA -0.203 61.014 61.300 -0.137 0.000 1.375 665 I CB 1.016 38.835 38.000 -0.301 0.000 1.407 665 I HN -0.175 nan 8.210 nan 0.000 0.516 666 T N 3.147 117.693 114.554 -0.012 0.000 2.727 666 T HA 0.406 4.756 4.350 -0.000 0.000 0.298 666 T C 1.015 175.713 174.700 -0.005 0.000 0.942 666 T CA -0.611 61.527 62.100 0.063 0.000 0.997 666 T CB 1.645 70.618 68.868 0.176 0.000 0.917 666 T HN 0.691 nan 8.240 nan 0.000 0.487 667 A N 2.412 125.194 122.820 -0.063 0.000 1.908 667 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 667 A C 1.547 178.863 177.584 -0.446 0.000 1.181 667 A CA 1.022 52.894 52.037 -0.274 0.000 0.627 667 A CB -0.547 18.258 19.000 -0.325 0.000 0.818 667 A HN 0.957 nan 8.150 nan 0.000 0.445 668 H N -1.194 117.961 119.070 0.142 0.000 2.549 668 H HA 0.344 4.900 4.556 -0.000 0.000 0.253 668 H C -0.582 174.883 175.328 0.228 0.000 1.170 668 H CA 0.538 56.684 56.048 0.163 0.000 0.943 668 H CB 0.005 29.864 29.762 0.162 0.000 1.849 668 H HN 0.546 nan 8.280 nan 0.000 0.603 669 S N -0.429 115.444 115.700 0.288 0.000 2.552 669 S HA 0.542 5.012 4.470 -0.000 0.000 0.272 669 S C -0.915 173.836 174.600 0.252 0.000 1.150 669 S CA -0.688 57.704 58.200 0.321 0.000 0.849 669 S CB 1.918 65.349 63.200 0.386 0.000 1.113 669 S HN 0.151 nan 8.310 nan 0.000 0.458 670 c N 2.773 121.445 118.600 0.120 0.000 2.797 670 c HA 0.825 5.395 4.570 -0.000 0.000 0.306 670 c C -2.526 171.327 174.090 -0.395 0.000 1.207 670 c CA -1.175 55.095 56.329 -0.099 0.000 1.507 670 c CB 2.011 44.569 42.510 0.081 0.000 2.028 670 c HN 0.829 nan 8.230 nan 0.000 0.475 671 P HA 0.329 nan 4.420 nan 0.000 0.276 671 P C -2.723 174.462 177.300 -0.191 0.000 1.244 671 P CA -0.991 61.639 63.100 -0.782 0.000 0.801 671 P CB 0.342 31.352 31.700 -1.148 0.000 1.006 672 P HA 0.121 nan 4.420 nan 0.000 0.278 672 P C -0.285 176.908 177.300 -0.178 0.000 1.266 672 P CA -0.354 62.708 63.100 -0.065 0.000 0.807 672 P CB 0.698 32.357 31.700 -0.069 0.000 1.094 673 V N 1.166 120.864 119.914 -0.360 0.000 2.740 673 V HA -0.017 4.103 4.120 -0.000 0.000 0.303 673 V C 1.152 177.068 176.094 -0.296 0.000 1.054 673 V CA 0.153 62.090 62.300 -0.604 0.000 1.106 673 V CB -0.265 31.250 31.823 -0.513 0.000 0.957 673 V HN 0.609 nan 8.190 nan 0.000 0.486 674 E N 5.972 126.023 120.200 -0.248 0.000 2.299 674 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 674 E C -2.249 174.289 176.600 -0.104 0.000 1.043 674 E CA -1.364 54.960 56.400 -0.128 0.000 0.895 674 E CB 0.773 30.425 29.700 -0.081 0.000 1.011 674 E HN 0.498 nan 8.360 nan 0.000 0.432 675 P HA 0.101 nan 4.420 nan 0.000 0.271 675 P C -1.135 176.141 177.300 -0.041 0.000 1.218 675 P CA -0.273 62.793 63.100 -0.057 0.000 0.780 675 P CB 1.108 32.783 31.700 -0.042 0.000 0.901 676 A N 2.046 124.845 122.820 -0.035 0.000 2.332 676 A HA 0.481 4.801 4.320 -0.000 0.000 0.258 676 A C 1.557 179.130 177.584 -0.018 0.000 1.087 676 A CA 0.250 52.273 52.037 -0.024 0.000 0.802 676 A CB -0.091 18.896 19.000 -0.021 0.000 1.042 676 A HN 0.576 nan 8.150 nan 0.000 0.489 677 A N 1.236 124.048 122.820 -0.013 0.000 1.902 677 A HA 0.388 4.708 4.320 -0.000 0.000 0.217 677 A C 1.497 179.076 177.584 -0.008 0.000 1.181 677 A CA 2.265 54.297 52.037 -0.009 0.000 0.623 677 A CB -1.237 17.759 19.000 -0.006 0.000 0.818 677 A HN 2.952 nan 8.150 nan 0.000 0.443 678 A N 0.000 122.815 122.820 -0.008 0.000 2.254 678 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 678 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 678 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 678 A HN 0.000 nan 8.150 nan 0.000 0.486