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 1q3x_1_A DATA FIRST_RESID 362 DATA SEQUENCE TIVDcGPPDD LPSGRVEYIT GPGVTTYKAV IQYScEETFY TMKVNDGKYV DATA SEQUENCE cEADGFWTSS KGEKSLPVcE PVcGLSARTX XXXIYGGQKA KPGDFPWQVL DATA SEQUENCE ILGGTTAAGA LLYDNWVLTA AHAVYEQKHD ASALDIRMGT LKRLSPHYTQ DATA SEQUENCE AWSEAVFIHE GYTHDAGFDN DIALIKLNNK VVINSNITPI cLPRKEAESF DATA SEQUENCE MRTDDIGTAS GWGLTQRGFL ARNLMYVDIP IVDHQKcTAA YEKPPYPRGS DATA SEQUENCE VTANMLcAGL ESGGKDScRG DSGGALVFLD SETERWFVGG IVSWGSMNcG DATA SEQUENCE EAGQYGVYTK VINYIPWIEN IISDF 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 362 T HA 0.000 nan 4.350 nan 0.000 0.228 362 T C 0.000 174.672 174.700 -0.047 0.000 1.109 362 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 362 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 363 I N 0.869 121.416 120.570 -0.038 0.000 2.813 363 I HA 0.712 4.882 4.170 -0.000 0.000 0.287 363 I C 0.708 176.798 176.117 -0.045 0.000 1.196 363 I CA -0.601 60.671 61.300 -0.046 0.000 1.421 363 I CB 0.402 38.404 38.000 0.003 0.000 1.365 363 I HN 0.153 nan 8.210 nan 0.000 0.591 364 V N 4.870 124.745 119.914 -0.066 0.000 2.732 364 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 364 V C -0.185 175.880 176.094 -0.049 0.000 1.060 364 V CA -0.200 62.061 62.300 -0.065 0.000 1.038 364 V CB 1.095 32.864 31.823 -0.090 0.000 1.003 364 V HN 0.839 nan 8.190 nan 0.000 0.481 365 D N 2.737 123.097 120.400 -0.066 0.000 2.440 365 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 365 D C 0.515 176.743 176.300 -0.120 0.000 1.084 365 D CA -0.207 53.754 54.000 -0.065 0.000 0.843 365 D CB 1.563 42.350 40.800 -0.022 0.000 1.097 365 D HN 0.562 nan 8.370 nan 0.000 0.531 366 c N 3.027 121.493 118.600 -0.224 0.000 2.472 366 c HA 0.376 4.946 4.570 -0.000 0.000 0.278 366 c C 1.495 175.582 174.090 -0.007 0.000 1.447 366 c CA 0.622 56.744 56.329 -0.346 0.000 1.773 366 c CB -1.542 40.312 42.510 -1.094 0.000 1.793 366 c HN 0.874 nan 8.230 nan 0.000 0.544 367 G N 0.858 109.723 108.800 0.108 0.000 2.698 367 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.233 367 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.233 367 G C -2.944 172.194 174.900 0.396 0.000 1.352 367 G CA -0.872 44.349 45.100 0.202 0.000 0.879 367 G HN 0.216 nan 8.290 nan 0.000 0.567 368 P HA 0.354 nan 4.420 nan 0.000 0.271 368 P C -2.111 175.283 177.300 0.157 0.000 1.216 368 P CA -0.711 62.524 63.100 0.225 0.000 0.776 368 P CB 0.215 31.998 31.700 0.138 0.000 0.881 369 P HA 0.069 nan 4.420 nan 0.000 0.269 369 P C -0.306 176.938 177.300 -0.094 0.000 1.215 369 P CA 0.208 63.087 63.100 -0.368 0.000 0.780 369 P CB 0.295 31.543 31.700 -0.754 0.000 0.898 370 D N 0.511 120.902 120.400 -0.015 0.000 2.362 370 D HA -0.000 4.640 4.640 -0.000 0.000 0.238 370 D C 0.082 176.384 176.300 0.004 0.000 1.212 370 D CA 0.359 54.367 54.000 0.013 0.000 0.902 370 D CB 0.085 40.890 40.800 0.009 0.000 1.180 370 D HN 0.406 nan 8.370 nan 0.000 0.445 371 D N 0.100 120.493 120.400 -0.012 0.000 2.348 371 D HA 0.156 4.796 4.640 -0.000 0.000 0.253 371 D C -0.890 175.370 176.300 -0.067 0.000 1.161 371 D CA -0.450 53.538 54.000 -0.020 0.000 0.876 371 D CB 0.418 41.207 40.800 -0.018 0.000 1.160 371 D HN 0.012 nan 8.370 nan 0.000 0.459 372 L N 6.323 127.506 121.223 -0.067 0.000 2.270 372 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 372 L C -2.421 174.386 176.870 -0.104 0.000 1.059 372 L CA -2.187 52.561 54.840 -0.153 0.000 0.839 372 L CB 0.936 42.867 42.059 -0.212 0.000 1.221 372 L HN 0.365 nan 8.230 nan 0.000 0.431 373 P HA 0.119 nan 4.420 nan 0.000 0.263 373 P C 0.171 177.387 177.300 -0.139 0.000 1.195 373 P CA 0.390 63.440 63.100 -0.084 0.000 0.762 373 P CB 0.567 32.239 31.700 -0.047 0.000 0.799 374 S N 0.670 116.252 115.700 -0.196 0.000 3.490 374 S HA -0.109 4.361 4.470 -0.000 0.000 0.301 374 S C 0.669 175.089 174.600 -0.300 0.000 1.233 374 S CA 1.192 59.152 58.200 -0.400 0.000 0.914 374 S CB -1.714 60.988 63.200 -0.829 0.000 1.047 374 S HN 0.899 nan 8.310 nan 0.000 0.602 375 G N 0.264 108.973 108.800 -0.153 0.000 3.021 375 G HA2 0.818 4.777 3.960 -0.000 0.000 0.290 375 G HA3 0.818 4.777 3.960 -0.000 0.000 0.290 375 G C -1.165 173.717 174.900 -0.030 0.000 1.291 375 G CA -0.426 44.629 45.100 -0.076 0.000 0.834 375 G HN 0.596 nan 8.290 nan 0.000 0.564 376 R N -1.594 118.917 120.500 0.018 0.000 2.629 376 R HA 0.603 4.943 4.340 -0.000 0.000 0.266 376 R C -1.482 174.807 176.300 -0.018 0.000 1.051 376 R CA -0.788 55.311 56.100 -0.001 0.000 0.895 376 R CB 1.545 31.833 30.300 -0.021 0.000 1.246 376 R HN 1.106 nan 8.270 nan 0.000 0.459 377 V N -0.834 118.998 119.914 -0.136 0.000 2.427 377 V HA 0.616 4.736 4.120 -0.000 0.000 0.286 377 V C -0.561 175.306 176.094 -0.378 0.000 1.034 377 V CA -0.311 61.741 62.300 -0.413 0.000 0.893 377 V CB 1.471 32.948 31.823 -0.577 0.000 0.982 377 V HN 0.900 nan 8.190 nan 0.000 0.452 378 E N 4.011 123.952 120.200 -0.432 0.000 2.256 378 E HA 0.435 4.785 4.350 -0.000 0.000 0.268 378 E C -1.816 174.584 176.600 -0.332 0.000 0.877 378 E CA -0.615 55.624 56.400 -0.267 0.000 0.757 378 E CB 2.423 32.050 29.700 -0.122 0.000 1.183 378 E HN 0.816 nan 8.360 nan 0.000 0.418 379 Y N 2.480 122.704 120.300 -0.127 0.000 2.359 379 Y HA 0.077 4.628 4.550 0.001 0.000 0.334 379 Y C 1.223 177.090 175.900 -0.055 0.000 1.058 379 Y CA -0.317 57.725 58.100 -0.097 0.000 1.244 379 Y CB 0.566 38.991 38.460 -0.058 0.000 1.187 379 Y HN 0.541 nan 8.280 nan 0.000 0.510 380 I N 0.900 121.521 120.570 0.085 0.000 2.556 380 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 380 I C 1.872 178.037 176.117 0.080 0.000 1.105 380 I CA 0.829 62.166 61.300 0.061 0.000 1.436 380 I CB -1.171 36.848 38.000 0.032 0.000 1.139 380 I HN 0.625 nan 8.210 nan 0.000 0.438 381 T N 0.779 115.398 114.554 0.107 0.000 2.643 381 T HA 0.105 4.455 4.350 -0.000 0.000 0.264 381 T C 0.998 175.742 174.700 0.072 0.000 1.045 381 T CA 1.465 63.618 62.100 0.088 0.000 1.155 381 T CB -0.339 68.592 68.868 0.106 0.000 0.863 381 T HN 0.490 nan 8.240 nan 0.000 0.420 382 G N 0.703 109.556 108.800 0.088 0.000 2.667 382 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 382 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 382 G C -3.402 171.456 174.900 -0.069 0.000 1.467 382 G CA -1.262 43.850 45.100 0.020 0.000 0.852 382 G HN -0.178 nan 8.290 nan 0.000 0.521 383 P HA 0.266 nan 4.420 nan 0.000 0.258 383 P C 1.018 177.969 177.300 -0.582 0.000 1.214 383 P CA 1.848 64.747 63.100 -0.334 0.000 0.872 383 P CB 0.549 32.151 31.700 -0.163 0.000 0.890 384 G N 2.230 110.207 108.800 -1.372 0.000 2.141 384 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 384 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 384 G C 0.086 174.774 174.900 -0.354 0.000 0.982 384 G CA -0.031 44.499 45.100 -0.950 0.000 0.662 384 G HN 0.675 nan 8.290 nan 0.000 0.527 385 V N -0.244 119.551 119.914 -0.198 0.000 2.432 385 V HA 0.823 4.942 4.120 -0.000 0.000 0.271 385 V C 0.753 177.019 176.094 0.287 0.000 1.046 385 V CA 0.821 63.158 62.300 0.062 0.000 0.945 385 V CB 1.158 33.014 31.823 0.055 0.000 0.992 385 V HN 0.994 nan 8.190 nan 0.000 0.471 386 T N 0.623 115.335 114.554 0.263 0.000 3.288 386 T HA 0.254 4.604 4.350 -0.000 0.000 0.293 386 T C 0.543 175.292 174.700 0.082 0.000 1.008 386 T CA 0.332 62.662 62.100 0.383 0.000 0.929 386 T CB -0.660 68.488 68.868 0.467 0.000 1.152 386 T HN 1.015 nan 8.240 nan 0.000 0.517 387 T N -0.094 114.498 114.554 0.064 0.000 2.849 387 T HA 0.432 4.781 4.350 -0.000 0.000 0.284 387 T C -0.027 174.666 174.700 -0.011 0.000 1.004 387 T CA -0.804 61.306 62.100 0.018 0.000 1.021 387 T CB 0.426 69.325 68.868 0.051 0.000 1.013 387 T HN 0.243 nan 8.240 nan 0.000 0.527 388 Y N 2.258 122.490 120.300 -0.114 0.000 2.996 388 Y HA -0.058 4.492 4.550 -0.000 0.000 0.347 388 Y C 1.389 177.257 175.900 -0.054 0.000 1.276 388 Y CA 0.989 59.026 58.100 -0.105 0.000 1.601 388 Y CB -0.083 38.337 38.460 -0.068 0.000 1.193 388 Y HN 0.879 nan 8.280 nan 0.000 0.582 389 K N 0.797 120.851 120.400 -0.576 0.000 3.573 389 K HA -0.194 4.126 4.320 -0.000 0.000 0.280 389 K C 0.135 176.653 176.600 -0.138 0.000 1.257 389 K CA 0.908 56.922 56.287 -0.455 0.000 0.990 389 K CB -1.751 30.482 32.500 -0.444 0.000 1.297 389 K HN 0.762 nan 8.250 nan 0.000 0.488 390 A N 1.479 124.275 122.820 -0.040 0.000 2.445 390 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 390 A C 0.454 178.210 177.584 0.286 0.000 1.075 390 A CA 0.021 52.140 52.037 0.138 0.000 0.777 390 A CB 0.651 19.795 19.000 0.239 0.000 1.013 390 A HN 0.050 nan 8.150 nan 0.000 0.493 391 V N 3.505 123.571 119.914 0.254 0.000 2.628 391 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 391 V C 0.104 176.261 176.094 0.104 0.000 1.045 391 V CA -0.396 62.033 62.300 0.214 0.000 0.905 391 V CB 1.365 33.251 31.823 0.105 0.000 0.997 391 V HN 0.862 nan 8.190 nan 0.000 0.436 392 I N 1.392 121.938 120.570 -0.041 0.000 2.934 392 I HA 0.821 4.991 4.170 -0.000 0.000 0.306 392 I C -1.203 174.757 176.117 -0.262 0.000 1.110 392 I CA -1.046 60.059 61.300 -0.324 0.000 1.019 392 I CB 2.479 39.985 38.000 -0.823 0.000 1.227 392 I HN 0.594 nan 8.210 nan 0.000 0.434 393 Q N 2.827 122.441 119.800 -0.311 0.000 2.325 393 Q HA 0.475 4.815 4.340 -0.000 0.000 0.270 393 Q C -2.102 173.732 176.000 -0.276 0.000 1.020 393 Q CA -0.399 55.293 55.803 -0.185 0.000 0.785 393 Q CB 1.502 30.194 28.738 -0.077 0.000 1.259 393 Q HN 0.631 nan 8.270 nan 0.000 0.452 394 Y N 1.347 121.589 120.300 -0.096 0.000 2.310 394 Y HA 0.571 5.122 4.550 0.002 0.000 0.326 394 Y C 0.485 176.352 175.900 -0.055 0.000 1.151 394 Y CA 0.052 58.080 58.100 -0.120 0.000 1.195 394 Y CB 1.658 40.033 38.460 -0.143 0.000 1.210 394 Y HN 0.737 nan 8.280 nan 0.000 0.483 395 S N 0.748 116.523 115.700 0.125 0.000 2.618 395 S HA 0.719 5.189 4.470 -0.000 0.000 0.277 395 S C -1.302 173.329 174.600 0.053 0.000 1.138 395 S CA -0.999 57.246 58.200 0.076 0.000 0.844 395 S CB 1.146 64.371 63.200 0.043 0.000 1.127 395 S HN 0.618 nan 8.310 nan 0.000 0.474 396 c N 0.825 119.456 118.600 0.052 0.000 2.401 396 c HA 0.574 5.143 4.570 -0.000 0.000 0.356 396 c C 0.395 174.514 174.090 0.049 0.000 1.192 396 c CA -0.658 55.694 56.329 0.039 0.000 2.028 396 c CB 0.635 43.205 42.510 0.100 0.000 2.344 396 c HN 0.990 nan 8.230 nan 0.000 0.525 397 E N 1.069 121.285 120.200 0.026 0.000 2.161 397 E HA 0.245 4.594 4.350 -0.000 0.000 0.263 397 E C 1.042 177.765 176.600 0.205 0.000 1.185 397 E CA 0.400 56.861 56.400 0.102 0.000 0.938 397 E CB 0.291 30.052 29.700 0.102 0.000 1.023 397 E HN 0.803 nan 8.360 nan 0.000 0.433 398 E N 2.395 122.670 120.200 0.125 0.000 2.358 398 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 398 E C 1.753 178.381 176.600 0.047 0.000 1.010 398 E CA 1.124 57.584 56.400 0.100 0.000 0.856 398 E CB -0.363 29.369 29.700 0.054 0.000 0.795 398 E HN 0.399 nan 8.360 nan 0.000 0.504 399 T N -0.671 113.887 114.554 0.006 0.000 2.821 399 T HA 0.030 4.380 4.350 -0.000 0.000 0.267 399 T C 1.095 175.558 174.700 -0.395 0.000 1.046 399 T CA 1.299 63.260 62.100 -0.231 0.000 1.139 399 T CB -0.264 68.417 68.868 -0.311 0.000 0.871 399 T HN 0.549 nan 8.240 nan 0.000 0.454 400 F N -1.538 118.482 119.950 0.116 0.000 2.784 400 F HA 0.379 4.906 4.527 -0.001 0.000 0.323 400 F C -0.203 175.495 175.800 -0.169 0.000 1.085 400 F CA -0.826 57.171 58.000 -0.004 0.000 1.196 400 F CB 0.882 39.881 39.000 -0.001 0.000 1.053 400 F HN 0.033 nan 8.300 nan 0.000 0.578 401 Y N -0.047 120.363 120.300 0.185 0.000 2.499 401 Y HA 0.516 5.066 4.550 0.000 0.000 0.347 401 Y C 0.243 176.195 175.900 0.086 0.000 0.987 401 Y CA -1.613 56.569 58.100 0.136 0.000 1.044 401 Y CB 1.813 40.349 38.460 0.127 0.000 1.245 401 Y HN -0.212 nan 8.280 nan 0.000 0.461 402 T N -0.151 114.533 114.554 0.217 0.000 2.876 402 T HA 0.512 4.862 4.350 -0.000 0.000 0.289 402 T C -0.558 174.226 174.700 0.140 0.000 1.014 402 T CA -0.952 61.234 62.100 0.144 0.000 0.986 402 T CB 1.414 70.336 68.868 0.089 0.000 1.021 402 T HN 0.705 nan 8.240 nan 0.000 0.458 403 M N 3.283 122.948 119.600 0.108 0.000 2.219 403 M HA 0.325 4.805 4.480 -0.000 0.000 0.353 403 M C -0.514 175.833 176.300 0.079 0.000 1.304 403 M CA 0.141 55.495 55.300 0.089 0.000 1.115 403 M CB 0.229 32.877 32.600 0.080 0.000 1.664 403 M HN 0.508 nan 8.290 nan 0.000 0.459 404 K N 3.492 123.936 120.400 0.075 0.000 2.281 404 K HA 0.416 4.736 4.320 -0.000 0.000 0.242 404 K C 0.234 176.869 176.600 0.057 0.000 0.971 404 K CA -0.675 55.651 56.287 0.065 0.000 0.834 404 K CB 1.927 34.470 32.500 0.073 0.000 1.181 404 K HN 0.677 nan 8.250 nan 0.000 0.435 405 V N 0.368 120.312 119.914 0.050 0.000 1.829 405 V HA -0.383 3.737 4.120 -0.000 0.000 0.077 405 V C -0.590 175.535 176.094 0.052 0.000 0.722 405 V CA 2.321 64.648 62.300 0.044 0.000 1.573 405 V CB -1.082 30.766 31.823 0.041 0.000 1.665 405 V HN 1.031 nan 8.190 nan 0.000 0.866 406 N N -1.124 117.617 118.700 0.069 0.000 2.708 406 N HA 0.460 5.199 4.740 -0.000 0.000 0.257 406 N C -0.288 175.276 175.510 0.090 0.000 1.373 406 N CA -0.106 52.995 53.050 0.085 0.000 0.843 406 N CB 1.240 39.825 38.487 0.164 0.000 1.503 406 N HN 0.266 nan 8.380 nan 0.000 0.504 407 D N -0.084 120.366 120.400 0.083 0.000 2.339 407 D HA 0.124 4.764 4.640 -0.000 0.000 0.217 407 D C 1.061 177.441 176.300 0.134 0.000 1.050 407 D CA 0.642 54.693 54.000 0.085 0.000 0.856 407 D CB -0.038 40.794 40.800 0.054 0.000 0.922 407 D HN 0.846 nan 8.370 nan 0.000 0.518 408 G N -0.479 108.455 108.800 0.224 0.000 2.176 408 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 408 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 408 G C 0.545 175.691 174.900 0.410 0.000 0.979 408 G CA 0.389 45.711 45.100 0.371 0.000 0.641 408 G HN 0.831 nan 8.290 nan 0.000 0.530 409 K N -0.088 120.461 120.400 0.249 0.000 2.310 409 K HA 0.693 5.013 4.320 -0.000 0.000 0.290 409 K C -0.559 176.153 176.600 0.186 0.000 1.077 409 K CA -0.323 56.070 56.287 0.177 0.000 0.922 409 K CB 0.322 32.864 32.500 0.071 0.000 1.057 409 K HN 0.479 nan 8.250 nan 0.000 0.479 410 Y N -0.047 120.301 120.300 0.079 0.000 2.468 410 Y HA 0.574 5.123 4.550 -0.001 0.000 0.342 410 Y C 0.394 176.462 175.900 0.281 0.000 1.021 410 Y CA -1.185 57.028 58.100 0.187 0.000 1.079 410 Y CB 2.508 41.100 38.460 0.219 0.000 1.226 410 Y HN 0.546 nan 8.280 nan 0.000 0.460 411 V N -1.161 119.022 119.914 0.448 0.000 2.962 411 V HA 0.507 4.626 4.120 -0.000 0.000 0.313 411 V C -0.571 175.647 176.094 0.208 0.000 1.099 411 V CA -1.447 61.053 62.300 0.333 0.000 0.971 411 V CB 1.318 33.200 31.823 0.098 0.000 1.028 411 V HN 0.916 nan 8.190 nan 0.000 0.430 412 c N 3.082 121.598 118.600 -0.141 0.000 2.555 412 c HA 0.544 5.114 4.570 -0.000 0.000 0.385 412 c C 0.471 174.478 174.090 -0.139 0.000 1.296 412 c CA 0.335 56.389 56.329 -0.459 0.000 1.757 412 c CB -0.848 41.278 42.510 -0.640 0.000 2.445 412 c HN 1.083 nan 8.230 nan 0.000 0.571 413 E N 3.047 123.245 120.200 -0.003 0.000 2.280 413 E HA 0.544 4.894 4.350 -0.000 0.000 0.261 413 E C 0.838 177.601 176.600 0.271 0.000 1.088 413 E CA 0.269 56.764 56.400 0.159 0.000 0.915 413 E CB 1.188 30.976 29.700 0.147 0.000 1.141 413 E HN 0.697 nan 8.360 nan 0.000 0.433 414 A N 1.688 124.683 122.820 0.292 0.000 2.125 414 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 414 A C 0.793 178.392 177.584 0.026 0.000 1.156 414 A CA 1.761 53.829 52.037 0.052 0.000 0.671 414 A CB -0.709 18.279 19.000 -0.021 0.000 0.794 414 A HN 0.641 nan 8.150 nan 0.000 0.459 415 D N -2.805 117.667 120.400 0.120 0.000 2.342 415 D HA 0.367 5.007 4.640 -0.000 0.000 0.221 415 D C 1.024 177.442 176.300 0.195 0.000 1.101 415 D CA 0.591 54.699 54.000 0.181 0.000 0.837 415 D CB -0.238 40.715 40.800 0.254 0.000 0.938 415 D HN 0.496 nan 8.370 nan 0.000 0.508 416 G N -0.627 108.194 108.800 0.034 0.000 2.143 416 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.249 416 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.249 416 G C -0.237 174.446 174.900 -0.362 0.000 0.981 416 G CA -0.239 44.750 45.100 -0.184 0.000 0.665 416 G HN 0.319 nan 8.290 nan 0.000 0.528 417 F N -0.747 119.152 119.950 -0.086 0.000 2.508 417 F HA 0.671 5.198 4.527 -0.000 0.000 0.325 417 F C 0.401 176.174 175.800 -0.045 0.000 1.090 417 F CA -1.313 56.671 58.000 -0.027 0.000 0.945 417 F CB 1.016 40.052 39.000 0.061 0.000 1.156 417 F HN 0.076 nan 8.300 nan 0.000 0.463 418 W N 2.017 123.512 121.300 0.325 0.000 2.368 418 W HA 0.421 5.080 4.660 -0.002 0.000 0.316 418 W C 0.379 177.166 176.519 0.447 0.000 1.375 418 W CA -0.203 57.347 57.345 0.341 0.000 1.261 418 W CB 0.932 30.573 29.460 0.303 0.000 1.298 418 W HN 0.386 nan 8.180 nan 0.000 0.539 419 T N 1.195 116.064 114.554 0.525 0.000 2.893 419 T HA 0.544 4.893 4.350 -0.000 0.000 0.293 419 T C 0.254 174.812 174.700 -0.237 0.000 1.027 419 T CA -0.833 61.384 62.100 0.195 0.000 0.988 419 T CB 1.105 70.039 68.868 0.110 0.000 1.043 419 T HN 0.394 nan 8.240 nan 0.000 0.461 420 S N 2.557 117.849 115.700 -0.680 0.000 2.626 420 S HA 0.480 4.950 4.470 -0.000 0.000 0.257 420 S C 2.111 176.518 174.600 -0.321 0.000 1.288 420 S CA 0.039 57.716 58.200 -0.872 0.000 0.980 420 S CB -0.222 62.518 63.200 -0.767 0.000 0.975 420 S HN 1.362 nan 8.310 nan 0.000 0.577 421 S N 0.031 115.597 115.700 -0.222 0.000 2.469 421 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 421 S C 1.714 176.267 174.600 -0.079 0.000 0.998 421 S CA 1.059 59.197 58.200 -0.103 0.000 0.957 421 S CB -0.576 62.589 63.200 -0.059 0.000 0.764 421 S HN 0.728 nan 8.310 nan 0.000 0.514 422 K N -0.348 119.995 120.400 -0.094 0.000 2.374 422 K HA 0.285 4.605 4.320 -0.000 0.000 0.196 422 K C 0.969 177.536 176.600 -0.056 0.000 1.023 422 K CA 0.350 56.602 56.287 -0.059 0.000 1.103 422 K CB 0.218 32.692 32.500 -0.044 0.000 0.848 422 K HN 0.466 nan 8.250 nan 0.000 0.528 423 G N 2.411 111.165 108.800 -0.076 0.000 2.149 423 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.235 423 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.235 423 G C -0.572 174.304 174.900 -0.040 0.000 1.018 423 G CA -0.094 44.976 45.100 -0.051 0.000 0.728 423 G HN 0.360 nan 8.290 nan 0.000 0.508 424 E N -0.084 120.086 120.200 -0.049 0.000 2.283 424 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 424 E C 0.947 177.595 176.600 0.080 0.000 1.027 424 E CA -0.801 55.601 56.400 0.003 0.000 0.843 424 E CB 0.831 30.543 29.700 0.019 0.000 1.062 424 E HN 0.020 nan 8.360 nan 0.000 0.401 425 K N 0.733 121.177 120.400 0.074 0.000 2.365 425 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 425 K C 0.703 177.437 176.600 0.223 0.000 1.042 425 K CA 0.261 56.632 56.287 0.139 0.000 0.987 425 K CB -0.050 32.422 32.500 -0.047 0.000 0.779 425 K HN 0.486 nan 8.250 nan 0.000 0.484 426 S N 0.451 116.251 115.700 0.167 0.000 2.652 426 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 426 S C 0.511 175.214 174.600 0.171 0.000 1.243 426 S CA -0.886 57.394 58.200 0.135 0.000 0.999 426 S CB 1.107 64.348 63.200 0.069 0.000 0.973 426 S HN 0.051 nan 8.310 nan 0.000 0.544 427 L N 2.100 123.338 121.223 0.025 0.000 2.453 427 L HA 0.393 4.733 4.340 -0.000 0.000 0.261 427 L C -1.649 175.180 176.870 -0.068 0.000 1.179 427 L CA -1.898 52.852 54.840 -0.150 0.000 0.813 427 L CB 0.319 42.206 42.059 -0.288 0.000 1.110 427 L HN 0.584 nan 8.230 nan 0.000 0.466 428 P HA 0.156 nan 4.420 nan 0.000 0.275 428 P C -1.220 176.024 177.300 -0.093 0.000 1.266 428 P CA -0.287 62.784 63.100 -0.049 0.000 0.793 428 P CB 1.079 32.762 31.700 -0.029 0.000 1.074 429 V N 0.404 120.307 119.914 -0.019 0.000 2.487 429 V HA 0.181 4.301 4.120 -0.000 0.000 0.298 429 V C -0.037 176.090 176.094 0.055 0.000 1.028 429 V CA -0.465 61.840 62.300 0.007 0.000 0.860 429 V CB 1.706 33.554 31.823 0.041 0.000 0.991 429 V HN 0.654 nan 8.190 nan 0.000 0.427 430 c N 4.476 123.116 118.600 0.066 0.000 2.303 430 c HA 0.475 5.045 4.570 -0.000 0.000 0.341 430 c C 0.422 174.710 174.090 0.329 0.000 1.244 430 c CA -0.428 55.996 56.329 0.159 0.000 1.765 430 c CB -0.574 41.960 42.510 0.039 0.000 2.379 430 c HN 0.937 nan 8.230 nan 0.000 0.530 431 E N 4.883 125.289 120.200 0.345 0.000 2.176 431 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 431 E C -2.609 174.104 176.600 0.188 0.000 0.893 431 E CA -1.922 54.670 56.400 0.320 0.000 0.761 431 E CB 1.369 31.208 29.700 0.231 0.000 1.133 431 E HN 0.351 nan 8.360 nan 0.000 0.409 432 P HA -0.070 nan 4.420 nan 0.000 0.264 432 P C -0.594 176.624 177.300 -0.137 0.000 1.193 432 P CA -0.099 62.777 63.100 -0.373 0.000 0.763 432 P CB 0.545 32.082 31.700 -0.271 0.000 0.810 433 V N 4.152 124.008 119.914 -0.097 0.000 2.673 433 V HA -0.000 4.120 4.120 -0.000 0.000 0.303 433 V C 0.972 177.075 176.094 0.015 0.000 1.046 433 V CA 0.430 62.727 62.300 -0.005 0.000 1.126 433 V CB -0.402 31.441 31.823 0.033 0.000 0.934 433 V HN 0.831 nan 8.190 nan 0.000 0.487 434 c N 2.278 120.890 118.600 0.019 0.000 2.667 434 c HA 0.932 5.501 4.570 -0.000 0.000 0.323 434 c C 1.160 175.307 174.090 0.096 0.000 1.214 434 c CA -0.178 56.174 56.329 0.037 0.000 1.721 434 c CB 0.780 43.262 42.510 -0.045 0.000 2.275 434 c HN 1.738 nan 8.230 nan 0.000 0.491 435 G N 1.067 109.961 108.800 0.156 0.000 2.143 435 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 435 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 435 G C -0.245 174.882 174.900 0.380 0.000 0.991 435 G CA 0.408 45.645 45.100 0.229 0.000 0.689 435 G HN 1.002 nan 8.290 nan 0.000 0.522 436 L N 0.483 121.901 121.223 0.325 0.000 2.417 436 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 436 L C 0.750 177.766 176.870 0.242 0.000 1.158 436 L CA 0.193 55.187 54.840 0.256 0.000 0.819 436 L CB 1.630 43.788 42.059 0.165 0.000 1.112 436 L HN 0.234 nan 8.230 nan 0.000 0.458 437 S N 0.521 116.307 115.700 0.144 0.000 2.533 437 S HA 0.557 5.027 4.470 -0.000 0.000 0.271 437 S C 0.290 174.834 174.600 -0.094 0.000 1.143 437 S CA -0.071 58.073 58.200 -0.093 0.000 0.891 437 S CB 1.827 64.879 63.200 -0.245 0.000 1.105 437 S HN 0.653 nan 8.310 nan 0.000 0.468 438 A N 3.496 126.190 122.820 -0.209 0.000 2.206 438 A HA 0.146 4.466 4.320 -0.000 0.000 0.211 438 A C 1.802 179.294 177.584 -0.152 0.000 1.158 438 A CA 0.559 52.505 52.037 -0.151 0.000 0.761 438 A CB -0.280 18.621 19.000 -0.164 0.000 0.801 438 A HN 0.810 nan 8.150 nan 0.000 0.473 439 R N -1.136 119.232 120.500 -0.220 0.000 2.240 439 R HA 0.252 4.592 4.340 -0.000 0.000 0.203 439 R C 0.979 177.313 176.300 0.058 0.000 1.011 439 R CA 0.912 56.924 56.100 -0.147 0.000 1.007 439 R CB -0.598 29.503 30.300 -0.331 0.000 0.911 439 R HN 0.648 nan 8.270 nan 0.000 0.468 446 Y N 4.758 125.036 120.300 -0.036 0.000 2.320 446 Y HA 0.560 5.110 4.550 -0.000 0.000 0.334 446 Y C 1.352 177.226 175.900 -0.045 0.000 1.055 446 Y CA 1.109 59.188 58.100 -0.034 0.000 1.143 446 Y CB 1.721 40.165 38.460 -0.026 0.000 1.193 446 Y HN 0.886 nan 8.280 nan 0.000 0.477 447 G N 3.481 112.245 108.800 -0.060 0.000 2.198 447 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.260 447 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.260 447 G C 0.298 175.167 174.900 -0.051 0.000 1.025 447 G CA 0.312 45.407 45.100 -0.008 0.000 0.769 447 G HN 1.188 nan 8.290 nan 0.000 0.507 448 G N -1.095 107.639 108.800 -0.110 0.000 2.857 448 G HA2 0.848 4.808 3.960 -0.000 0.000 0.217 448 G HA3 0.848 4.808 3.960 -0.000 0.000 0.217 448 G C -0.126 174.620 174.900 -0.256 0.000 1.357 448 G CA 0.291 45.269 45.100 -0.203 0.000 1.033 448 G HN 1.220 nan 8.290 nan 0.000 0.571 449 Q N -1.498 118.055 119.800 -0.412 0.000 2.565 449 Q HA 0.481 4.821 4.340 -0.000 0.000 0.294 449 Q C -1.238 174.597 176.000 -0.275 0.000 1.005 449 Q CA -0.996 54.613 55.803 -0.323 0.000 0.771 449 Q CB 1.781 30.332 28.738 -0.312 0.000 1.486 449 Q HN 0.388 nan 8.270 nan 0.000 0.422 450 K N 0.623 120.968 120.400 -0.091 0.000 2.379 450 K HA 0.462 4.782 4.320 -0.000 0.000 0.284 450 K C -0.511 176.201 176.600 0.186 0.000 1.044 450 K CA 0.169 56.469 56.287 0.021 0.000 0.974 450 K CB 0.769 33.281 32.500 0.019 0.000 0.962 450 K HN 0.625 nan 8.250 nan 0.000 0.474 451 A N 4.529 127.495 122.820 0.243 0.000 2.386 451 A HA 0.199 4.519 4.320 -0.000 0.000 0.248 451 A C -0.460 177.182 177.584 0.097 0.000 1.082 451 A CA -0.092 52.111 52.037 0.275 0.000 0.789 451 A CB 0.356 19.498 19.000 0.237 0.000 1.025 451 A HN 0.813 nan 8.150 nan 0.000 0.490 452 K N 1.148 121.557 120.400 0.015 0.000 2.139 452 K HA 0.472 4.791 4.320 -0.000 0.000 0.243 452 K C -2.706 173.849 176.600 -0.077 0.000 0.983 452 K CA -1.883 54.388 56.287 -0.028 0.000 0.890 452 K CB 0.789 33.262 32.500 -0.044 0.000 1.090 452 K HN 0.368 nan 8.250 nan 0.000 0.445 453 P HA -0.050 nan 4.420 nan 0.000 0.264 453 P C 0.405 177.629 177.300 -0.126 0.000 1.193 453 P CA 0.956 64.014 63.100 -0.070 0.000 0.763 453 P CB 0.434 32.112 31.700 -0.037 0.000 0.810 454 G N 2.889 111.589 108.800 -0.168 0.000 2.205 454 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 454 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 454 G C 1.025 175.687 174.900 -0.396 0.000 0.980 454 G CA 0.447 45.415 45.100 -0.221 0.000 0.632 454 G HN 0.428 nan 8.290 nan 0.000 0.533 455 D N -0.146 119.961 120.400 -0.489 0.000 2.084 455 D HA 0.070 4.709 4.640 -0.000 0.000 0.194 455 D C 0.991 176.419 176.300 -1.454 0.000 0.990 455 D CA 1.073 54.531 54.000 -0.905 0.000 0.826 455 D CB -0.153 40.124 40.800 -0.870 0.000 0.971 455 D HN 0.440 nan 8.370 nan 0.000 0.453 456 F N -0.131 119.308 119.950 -0.853 0.000 2.531 456 F HA 0.270 4.797 4.527 -0.000 0.000 0.333 456 F C -1.708 173.345 175.800 -1.245 0.000 1.292 456 F CA -1.558 55.608 58.000 -1.390 0.000 1.184 456 F CB 1.781 40.203 39.000 -0.964 0.000 1.426 456 F HN -0.118 nan 8.300 nan 0.000 0.559 457 P HA -0.094 nan 4.420 nan 0.000 0.233 457 P C 0.971 178.138 177.300 -0.221 0.000 1.167 457 P CA 0.884 63.729 63.100 -0.425 0.000 0.770 457 P CB -0.135 31.419 31.700 -0.244 0.000 0.837 458 W N -0.434 120.883 121.300 0.027 0.000 3.139 458 W HA 0.327 4.987 4.660 -0.001 0.000 0.260 458 W C 0.617 177.173 176.519 0.061 0.000 1.312 458 W CA -0.526 56.845 57.345 0.044 0.000 1.606 458 W CB -1.554 27.933 29.460 0.046 0.000 1.118 458 W HN -0.151 nan 8.180 nan 0.000 0.675 459 Q N 2.168 121.908 119.800 -0.101 0.000 2.274 459 Q HA 0.273 4.613 4.340 -0.000 0.000 0.280 459 Q C -0.902 175.193 176.000 0.159 0.000 1.047 459 Q CA 0.337 56.163 55.803 0.038 0.000 0.907 459 Q CB 0.860 29.492 28.738 -0.176 0.000 1.171 459 Q HN 0.125 nan 8.270 nan 0.000 0.381 460 V N 5.499 125.546 119.914 0.222 0.000 2.656 460 V HA 0.428 4.548 4.120 -0.000 0.000 0.307 460 V C -0.973 175.266 176.094 0.241 0.000 1.051 460 V CA -0.999 61.419 62.300 0.196 0.000 0.893 460 V CB 1.838 33.748 31.823 0.144 0.000 0.999 460 V HN 0.795 nan 8.190 nan 0.000 0.426 461 L N 6.358 127.640 121.223 0.099 0.000 2.289 461 L HA 0.656 4.996 4.340 -0.000 0.000 0.285 461 L C -0.669 176.126 176.870 -0.124 0.000 1.049 461 L CA 0.345 55.140 54.840 -0.076 0.000 0.804 461 L CB 1.047 42.812 42.059 -0.491 0.000 1.195 461 L HN 0.537 nan 8.230 nan 0.000 0.428 462 I N 6.336 126.855 120.570 -0.084 0.000 2.410 462 I HA 0.332 4.501 4.170 -0.000 0.000 0.286 462 I C -0.333 175.725 176.117 -0.098 0.000 1.009 462 I CA -0.447 60.803 61.300 -0.084 0.000 1.111 462 I CB 1.358 39.344 38.000 -0.023 0.000 1.262 462 I HN 0.546 nan 8.210 nan 0.000 0.443 463 L N 4.169 125.316 121.223 -0.126 0.000 2.578 463 L HA 0.708 5.048 4.340 -0.000 0.000 0.259 463 L C 1.378 178.221 176.870 -0.045 0.000 1.082 463 L CA -0.136 54.642 54.840 -0.104 0.000 0.843 463 L CB 1.163 43.135 42.059 -0.146 0.000 1.535 463 L HN 0.870 nan 8.230 nan 0.000 0.510 464 G N -0.797 107.990 108.800 -0.022 0.000 2.490 464 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 464 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 464 G C 0.431 175.343 174.900 0.020 0.000 1.151 464 G CA 0.015 45.121 45.100 0.010 0.000 0.684 464 G HN 0.983 nan 8.290 nan 0.000 0.518 465 G N -0.016 108.798 108.800 0.022 0.000 2.945 465 G HA2 0.642 4.601 3.960 -0.000 0.000 0.156 465 G HA3 0.642 4.601 3.960 -0.000 0.000 0.156 465 G C 0.585 175.509 174.900 0.040 0.000 1.375 465 G CA 1.138 46.264 45.100 0.044 0.000 1.039 465 G HN 1.391 nan 8.290 nan 0.000 0.586 466 T N -1.605 112.986 114.554 0.062 0.000 2.882 466 T HA 0.424 4.774 4.350 -0.000 0.000 0.287 466 T C 0.376 175.104 174.700 0.048 0.000 1.014 466 T CA -0.223 61.913 62.100 0.059 0.000 1.049 466 T CB 0.831 69.751 68.868 0.087 0.000 1.001 466 T HN 0.325 nan 8.240 nan 0.000 0.525 467 T N 2.323 116.900 114.554 0.039 0.000 2.849 467 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 467 T C 0.295 175.034 174.700 0.064 0.000 1.010 467 T CA 0.412 62.529 62.100 0.029 0.000 1.161 467 T CB -0.537 68.355 68.868 0.041 0.000 0.989 467 T HN 1.038 nan 8.240 nan 0.000 0.523 468 A N 2.169 125.019 122.820 0.050 0.000 2.583 468 A HA 0.964 5.284 4.320 -0.000 0.000 0.289 468 A C -0.924 176.719 177.584 0.098 0.000 1.151 468 A CA -0.433 51.646 52.037 0.071 0.000 0.695 468 A CB 1.414 20.430 19.000 0.027 0.000 1.290 468 A HN 1.114 nan 8.150 nan 0.000 0.419 469 A N -1.318 121.569 122.820 0.112 0.000 2.564 469 A HA 1.000 5.320 4.320 -0.000 0.000 0.288 469 A C -0.030 177.627 177.584 0.122 0.000 1.164 469 A CA -0.116 52.018 52.037 0.161 0.000 0.712 469 A CB 1.296 20.429 19.000 0.222 0.000 1.303 469 A HN 2.441 nan 8.150 nan 0.000 0.418 470 G N -1.717 107.173 108.800 0.151 0.000 2.749 470 G HA2 0.800 4.760 3.960 -0.000 0.000 0.300 470 G HA3 0.800 4.760 3.960 -0.000 0.000 0.300 470 G C -1.070 173.950 174.900 0.200 0.000 1.352 470 G CA 0.099 45.289 45.100 0.151 0.000 0.789 470 G HN 1.944 nan 8.290 nan 0.000 0.509 471 A N -0.531 122.414 122.820 0.207 0.000 2.374 471 A HA 0.661 4.981 4.320 -0.000 0.000 0.305 471 A C -0.870 176.856 177.584 0.236 0.000 1.053 471 A CA -0.589 51.606 52.037 0.264 0.000 0.726 471 A CB 1.669 20.782 19.000 0.188 0.000 1.229 471 A HN 1.397 nan 8.150 nan 0.000 0.431 472 L N 2.688 124.076 121.223 0.275 0.000 2.499 472 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 472 L C -0.723 176.270 176.870 0.205 0.000 1.195 472 L CA 0.748 55.732 54.840 0.239 0.000 0.882 472 L CB -0.136 42.057 42.059 0.224 0.000 1.133 472 L HN 0.574 nan 8.230 nan 0.000 0.483 473 L N 6.352 127.722 121.223 0.245 0.000 2.346 473 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 473 L C -0.247 176.826 176.870 0.339 0.000 1.007 473 L CA -0.883 54.073 54.840 0.195 0.000 0.818 473 L CB 1.266 43.481 42.059 0.260 0.000 1.284 473 L HN 0.681 nan 8.230 nan 0.000 0.424 474 Y N 0.634 121.032 120.300 0.163 0.000 2.896 474 Y HA -0.402 4.147 4.550 -0.001 0.000 0.464 474 Y C 0.946 176.941 175.900 0.160 0.000 1.198 474 Y CA 1.496 59.698 58.100 0.171 0.000 2.486 474 Y CB -0.686 37.925 38.460 0.252 0.000 1.234 474 Y HN 0.859 nan 8.280 nan 0.000 0.634 475 D N -0.687 119.938 120.400 0.375 0.000 2.462 475 D HA 0.196 4.836 4.640 -0.000 0.000 0.221 475 D C 0.173 176.594 176.300 0.202 0.000 1.173 475 D CA 0.569 54.714 54.000 0.242 0.000 0.831 475 D CB -0.450 40.504 40.800 0.257 0.000 1.001 475 D HN 0.605 nan 8.370 nan 0.000 0.499 476 N N -0.892 117.952 118.700 0.240 0.000 2.162 476 N HA 0.064 4.803 4.740 -0.000 0.000 0.232 476 N C -1.198 174.240 175.510 -0.120 0.000 1.361 476 N CA -0.400 52.676 53.050 0.044 0.000 0.786 476 N CB -0.648 37.813 38.487 -0.042 0.000 1.290 476 N HN 0.081 nan 8.380 nan 0.000 0.505 477 W N 0.204 121.603 121.300 0.166 0.000 2.950 477 W HA 0.732 5.391 4.660 -0.001 0.000 0.340 477 W C -0.790 175.820 176.519 0.152 0.000 1.139 477 W CA -0.806 56.634 57.345 0.158 0.000 1.188 477 W CB 2.050 31.622 29.460 0.186 0.000 1.426 477 W HN -0.276 nan 8.180 nan 0.000 0.531 478 V N 3.676 123.836 119.914 0.410 0.000 2.525 478 V HA 0.329 4.449 4.120 -0.000 0.000 0.299 478 V C -0.932 175.337 176.094 0.292 0.000 1.034 478 V CA -0.987 61.486 62.300 0.287 0.000 0.863 478 V CB 1.432 33.368 31.823 0.188 0.000 0.999 478 V HN 0.366 nan 8.190 nan 0.000 0.423 479 L N 5.126 126.496 121.223 0.246 0.000 2.305 479 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 479 L C 0.171 177.144 176.870 0.172 0.000 1.085 479 L CA 1.323 56.292 54.840 0.215 0.000 0.813 479 L CB 1.421 43.590 42.059 0.183 0.000 1.157 479 L HN 0.874 nan 8.230 nan 0.000 0.436 480 T N 3.174 117.819 114.554 0.152 0.000 2.647 480 T HA 0.805 5.154 4.350 -0.000 0.000 0.295 480 T C -1.280 173.451 174.700 0.051 0.000 1.126 480 T CA -0.093 62.065 62.100 0.097 0.000 1.040 480 T CB 1.039 69.953 68.868 0.076 0.000 1.472 480 T HN 0.847 nan 8.240 nan 0.000 0.500 481 A N 0.570 123.383 122.820 -0.012 0.000 2.310 481 A HA 0.737 5.056 4.320 -0.000 0.000 0.299 481 A C 1.495 178.993 177.584 -0.143 0.000 1.147 481 A CA 0.243 52.244 52.037 -0.060 0.000 0.818 481 A CB 0.337 19.295 19.000 -0.070 0.000 1.096 481 A HN 1.222 nan 8.150 nan 0.000 0.495 482 A N 1.256 123.944 122.820 -0.221 0.000 1.908 482 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 482 A C 1.872 179.308 177.584 -0.246 0.000 1.181 482 A CA 1.931 53.754 52.037 -0.357 0.000 0.627 482 A CB -1.079 17.386 19.000 -0.891 0.000 0.818 482 A HN 1.118 nan 8.150 nan 0.000 0.445 483 H N -1.068 117.922 119.070 -0.133 0.000 2.456 483 H HA 0.103 4.659 4.556 -0.000 0.000 0.296 483 H C 1.926 177.413 175.328 0.266 0.000 1.079 483 H CA 1.371 57.586 56.048 0.279 0.000 1.322 483 H CB -0.458 29.596 29.762 0.487 0.000 1.388 483 H HN 0.386 nan 8.280 nan 0.000 0.538 484 A N 1.479 124.009 122.820 -0.482 0.000 2.014 484 A HA 0.020 4.339 4.320 -0.000 0.000 0.218 484 A C 2.411 179.967 177.584 -0.048 0.000 1.163 484 A CA 1.721 53.587 52.037 -0.284 0.000 0.652 484 A CB -0.377 18.438 19.000 -0.310 0.000 0.808 484 A HN 0.478 nan 8.150 nan 0.000 0.449 485 V N -5.453 114.448 119.914 -0.022 0.000 3.432 485 V HA 0.214 4.334 4.120 -0.000 0.000 0.298 485 V C 1.662 177.761 176.094 0.008 0.000 1.464 485 V CA 0.357 62.657 62.300 -0.001 0.000 1.046 485 V CB -1.257 30.556 31.823 -0.017 0.000 0.887 485 V HN 0.370 nan 8.190 nan 0.000 0.441 486 Y N 2.208 122.453 120.300 -0.092 0.000 2.114 486 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 486 Y C 2.591 178.461 175.900 -0.051 0.000 1.165 486 Y CA 2.748 60.784 58.100 -0.107 0.000 1.148 486 Y CB 0.139 38.389 38.460 -0.351 0.000 0.972 486 Y HN 0.444 nan 8.280 nan 0.000 0.504 487 E N -0.515 119.747 120.200 0.103 0.000 2.072 487 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 487 E C 2.200 178.814 176.600 0.023 0.000 0.985 487 E CA 1.321 57.782 56.400 0.102 0.000 0.801 487 E CB -0.111 29.678 29.700 0.149 0.000 0.750 487 E HN 0.633 nan 8.360 nan 0.000 0.452 488 Q N 0.172 119.972 119.800 -0.001 0.000 2.079 488 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 488 Q C 2.204 178.151 176.000 -0.088 0.000 0.974 488 Q CA 1.663 57.452 55.803 -0.024 0.000 0.840 488 Q CB -0.044 28.689 28.738 -0.009 0.000 0.898 488 Q HN 0.124 nan 8.270 nan 0.000 0.430 489 K N -0.096 120.201 120.400 -0.172 0.000 2.057 489 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 489 K C 1.078 177.458 176.600 -0.367 0.000 1.049 489 K CA 1.793 57.898 56.287 -0.302 0.000 0.931 489 K CB -0.247 31.994 32.500 -0.430 0.000 0.714 489 K HN 0.250 nan 8.250 nan 0.000 0.440 490 H N -0.542 118.377 119.070 -0.251 0.000 2.543 490 H HA 0.099 4.655 4.556 -0.000 0.000 0.269 490 H C 0.218 175.474 175.328 -0.121 0.000 1.005 490 H CA 0.347 56.259 56.048 -0.227 0.000 1.146 490 H CB 0.419 29.972 29.762 -0.349 0.000 1.353 490 H HN 0.333 nan 8.280 nan 0.000 0.595 491 D N -0.195 120.196 120.400 -0.015 0.000 2.395 491 D HA 0.246 4.885 4.640 -0.000 0.000 0.213 491 D C 0.764 177.046 176.300 -0.029 0.000 1.110 491 D CA 0.557 54.554 54.000 -0.005 0.000 0.835 491 D CB 0.267 41.073 40.800 0.010 0.000 0.965 491 D HN 0.290 nan 8.370 nan 0.000 0.505 492 A N -0.142 122.640 122.820 -0.063 0.000 2.822 492 A HA -0.208 4.112 4.320 -0.000 0.000 0.287 492 A C 0.435 177.984 177.584 -0.058 0.000 1.479 492 A CA 0.636 52.629 52.037 -0.074 0.000 0.779 492 A CB -2.116 16.850 19.000 -0.056 0.000 1.022 492 A HN 0.117 nan 8.150 nan 0.000 0.532 493 S N -0.034 115.637 115.700 -0.049 0.000 2.433 493 S HA 0.670 5.140 4.470 -0.000 0.000 0.310 493 S C 0.554 175.151 174.600 -0.006 0.000 1.097 493 S CA 0.045 58.232 58.200 -0.021 0.000 1.103 493 S CB 1.478 64.677 63.200 -0.001 0.000 0.992 493 S HN 1.794 nan 8.310 nan 0.000 0.469 494 A N 3.934 126.763 122.820 0.014 0.000 2.498 494 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 494 A C 0.069 177.759 177.584 0.177 0.000 1.068 494 A CA -0.105 51.980 52.037 0.080 0.000 0.766 494 A CB -0.163 18.884 19.000 0.077 0.000 1.003 494 A HN 0.848 nan 8.150 nan 0.000 0.497 495 L N 2.115 123.432 121.223 0.156 0.000 2.349 495 L HA 0.203 4.542 4.340 -0.000 0.000 0.275 495 L C 0.260 177.187 176.870 0.095 0.000 1.115 495 L CA -0.614 54.288 54.840 0.103 0.000 0.820 495 L CB 0.756 42.830 42.059 0.025 0.000 1.135 495 L HN 0.668 nan 8.230 nan 0.000 0.445 496 D N 4.582 124.961 120.400 -0.035 0.000 2.352 496 D HA 0.331 4.971 4.640 -0.000 0.000 0.245 496 D C -0.556 175.511 176.300 -0.388 0.000 1.224 496 D CA 0.004 53.763 54.000 -0.402 0.000 0.879 496 D CB 0.546 41.205 40.800 -0.236 0.000 1.057 496 D HN 0.273 nan 8.370 nan 0.000 0.491 497 I N 4.320 124.596 120.570 -0.490 0.000 2.406 497 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 497 I C 0.249 176.178 176.117 -0.313 0.000 0.999 497 I CA -0.759 60.359 61.300 -0.303 0.000 1.124 497 I CB 1.439 39.330 38.000 -0.182 0.000 1.289 497 I HN 0.063 nan 8.210 nan 0.000 0.441 498 R N 7.800 128.140 120.500 -0.266 0.000 2.561 498 R HA 0.771 5.111 4.340 -0.000 0.000 0.297 498 R C -0.819 175.428 176.300 -0.089 0.000 0.969 498 R CA -0.755 55.200 56.100 -0.242 0.000 0.879 498 R CB 2.385 32.304 30.300 -0.636 0.000 1.178 498 R HN 0.608 nan 8.270 nan 0.000 0.445 499 M N -1.187 118.427 119.600 0.022 0.000 2.846 499 M HA 0.654 5.134 4.480 -0.000 0.000 0.282 499 M C 0.479 176.837 176.300 0.096 0.000 1.266 499 M CA -0.605 54.736 55.300 0.068 0.000 0.766 499 M CB 1.617 34.255 32.600 0.063 0.000 1.739 499 M HN 0.622 nan 8.290 nan 0.000 0.442 500 G N 0.408 109.255 108.800 0.079 0.000 2.155 500 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 500 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 500 G C -0.023 174.934 174.900 0.095 0.000 0.983 500 G CA 0.841 45.978 45.100 0.063 0.000 0.676 500 G HN 1.069 nan 8.290 nan 0.000 0.528 501 T N -0.981 113.657 114.554 0.139 0.000 2.893 501 T HA 0.640 4.990 4.350 -0.000 0.000 0.293 501 T C 1.315 176.170 174.700 0.259 0.000 1.027 501 T CA -0.501 61.699 62.100 0.167 0.000 0.988 501 T CB 1.308 70.273 68.868 0.163 0.000 1.043 501 T HN 0.162 nan 8.240 nan 0.000 0.461 502 L N 2.345 123.707 121.223 0.232 0.000 2.354 502 L HA 0.341 4.681 4.340 -0.000 0.000 0.212 502 L C 0.951 178.097 176.870 0.459 0.000 1.091 502 L CA 0.457 55.475 54.840 0.297 0.000 0.828 502 L CB 0.035 42.184 42.059 0.150 0.000 0.973 502 L HN 0.441 nan 8.230 nan 0.000 0.461 503 K N 0.629 121.189 120.400 0.266 0.000 2.253 503 K HA 0.159 4.479 4.320 -0.000 0.000 0.277 503 K C 0.622 177.186 176.600 -0.059 0.000 1.053 503 K CA -0.281 56.105 56.287 0.165 0.000 0.892 503 K CB 1.900 34.455 32.500 0.093 0.000 1.102 503 K HN -0.024 nan 8.250 nan 0.000 0.469 504 R N 3.133 123.454 120.500 -0.298 0.000 2.091 504 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 504 R C 0.872 176.916 176.300 -0.426 0.000 1.136 504 R CA 1.596 57.242 56.100 -0.756 0.000 0.959 504 R CB 0.022 29.815 30.300 -0.846 0.000 0.856 504 R HN 0.565 nan 8.270 nan 0.000 0.437 505 L N 0.748 121.835 121.223 -0.227 0.000 2.741 505 L HA 0.229 4.569 4.340 -0.000 0.000 0.237 505 L C 0.487 177.299 176.870 -0.096 0.000 1.178 505 L CA -0.482 54.263 54.840 -0.157 0.000 0.973 505 L CB 0.790 42.786 42.059 -0.105 0.000 1.255 505 L HN 0.036 nan 8.230 nan 0.000 0.498 506 S N 1.217 116.875 115.700 -0.071 0.000 2.564 506 S HA 0.222 4.691 4.470 -0.000 0.000 0.278 506 S C -1.146 173.469 174.600 0.026 0.000 1.333 506 S CA -1.096 57.094 58.200 -0.017 0.000 1.048 506 S CB 0.855 64.089 63.200 0.058 0.000 0.900 506 S HN 0.071 nan 8.310 nan 0.000 0.505 507 P HA 0.055 nan 4.420 nan 0.000 0.241 507 P C -0.516 176.577 177.300 -0.346 0.000 1.191 507 P CA 0.603 63.582 63.100 -0.203 0.000 0.771 507 P CB -0.060 31.394 31.700 -0.411 0.000 0.929 508 H N 0.727 119.825 119.070 0.046 0.000 2.581 508 H HA 0.381 4.937 4.556 -0.000 0.000 0.308 508 H C -0.136 175.224 175.328 0.053 0.000 1.040 508 H CA -0.412 55.597 56.048 -0.064 0.000 1.231 508 H CB 0.227 29.977 29.762 -0.021 0.000 1.396 508 H HN 0.176 nan 8.280 nan 0.000 0.467 509 Y N -1.350 118.986 120.300 0.059 0.000 2.741 509 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 509 Y C -0.800 175.093 175.900 -0.012 0.000 1.226 509 Y CA -1.278 56.825 58.100 0.005 0.000 1.072 509 Y CB 0.472 38.902 38.460 -0.050 0.000 1.331 509 Y HN 0.171 nan 8.280 nan 0.000 0.453 510 T N 2.513 117.169 114.554 0.170 0.000 2.749 510 T HA 0.282 4.632 4.350 -0.000 0.000 0.295 510 T C -0.550 174.239 174.700 0.150 0.000 0.936 510 T CA -0.289 61.861 62.100 0.083 0.000 1.060 510 T CB 0.785 69.682 68.868 0.048 0.000 0.904 510 T HN 0.612 nan 8.240 nan 0.000 0.500 511 Q N 2.454 122.294 119.800 0.066 0.000 2.267 511 Q HA 0.619 4.959 4.340 -0.000 0.000 0.255 511 Q C -0.850 175.076 176.000 -0.123 0.000 0.923 511 Q CA -0.354 55.444 55.803 -0.008 0.000 0.925 511 Q CB 0.788 29.524 28.738 -0.004 0.000 1.195 511 Q HN 0.808 nan 8.270 nan 0.000 0.417 512 A N 3.695 126.342 122.820 -0.288 0.000 2.469 512 A HA 0.842 5.161 4.320 -0.000 0.000 0.299 512 A C -1.846 175.452 177.584 -0.477 0.000 1.098 512 A CA -0.717 51.184 52.037 -0.226 0.000 0.737 512 A CB 1.046 19.990 19.000 -0.095 0.000 1.312 512 A HN 0.790 nan 8.150 nan 0.000 0.414 513 W N 0.400 121.697 121.300 -0.005 0.000 2.915 513 W HA 0.534 5.193 4.660 -0.001 0.000 0.337 513 W C 0.497 176.989 176.519 -0.045 0.000 1.102 513 W CA -0.308 57.024 57.345 -0.021 0.000 1.224 513 W CB 2.128 31.575 29.460 -0.021 0.000 1.416 513 W HN 0.851 nan 8.180 nan 0.000 0.503 514 S N 0.611 116.430 115.700 0.199 0.000 2.564 514 S HA 0.077 4.546 4.470 -0.000 0.000 0.278 514 S C 0.536 175.157 174.600 0.036 0.000 1.333 514 S CA -0.064 58.175 58.200 0.065 0.000 1.048 514 S CB 1.697 64.915 63.200 0.030 0.000 0.900 514 S HN 0.743 nan 8.310 nan 0.000 0.505 515 E N 2.266 122.441 120.200 -0.042 0.000 2.290 515 E HA 0.369 4.719 4.350 -0.000 0.000 0.197 515 E C 0.281 176.808 176.600 -0.121 0.000 0.948 515 E CA 0.399 56.758 56.400 -0.069 0.000 0.895 515 E CB 0.519 30.171 29.700 -0.080 0.000 0.865 515 E HN 0.907 nan 8.360 nan 0.000 0.486 516 A N 0.388 123.110 122.820 -0.162 0.000 2.589 516 A HA 0.550 4.870 4.320 -0.000 0.000 0.296 516 A C -1.535 175.872 177.584 -0.295 0.000 1.062 516 A CA -0.623 51.233 52.037 -0.303 0.000 0.686 516 A CB 2.100 20.850 19.000 -0.417 0.000 1.282 516 A HN 0.001 nan 8.150 nan 0.000 0.404 517 V N 1.599 121.253 119.914 -0.434 0.000 2.444 517 V HA 0.545 4.664 4.120 -0.000 0.000 0.294 517 V C -1.362 174.481 176.094 -0.418 0.000 1.022 517 V CA -0.235 61.914 62.300 -0.252 0.000 0.850 517 V CB 1.055 32.772 31.823 -0.177 0.000 0.992 517 V HN 0.669 nan 8.190 nan 0.000 0.426 518 F N 5.026 125.006 119.950 0.049 0.000 2.361 518 F HA 0.589 5.116 4.527 -0.000 0.000 0.364 518 F C 0.238 176.204 175.800 0.276 0.000 1.117 518 F CA -0.509 57.554 58.000 0.104 0.000 1.071 518 F CB 1.139 40.160 39.000 0.035 0.000 1.188 518 F HN 0.241 nan 8.300 nan 0.000 0.464 519 I N 3.529 124.311 120.570 0.354 0.000 2.353 519 I HA 0.140 4.309 4.170 -0.000 0.000 0.293 519 I C 0.547 176.922 176.117 0.430 0.000 0.992 519 I CA -0.731 60.770 61.300 0.334 0.000 1.268 519 I CB 0.786 38.943 38.000 0.261 0.000 1.387 519 I HN 0.542 nan 8.210 nan 0.000 0.478 520 H N 7.393 126.542 119.070 0.132 0.000 3.094 520 H HA -0.041 4.515 4.556 -0.000 0.000 0.320 520 H C 0.626 176.047 175.328 0.154 0.000 1.000 520 H CA 0.421 56.402 56.048 -0.111 0.000 1.413 520 H CB 1.099 30.475 29.762 -0.644 0.000 1.405 520 H HN 0.612 nan 8.280 nan 0.000 0.586 521 E N 3.279 123.477 120.200 -0.003 0.000 2.511 521 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 521 E C 1.607 178.354 176.600 0.246 0.000 1.066 521 E CA 0.681 57.183 56.400 0.170 0.000 0.871 521 E CB -0.151 29.632 29.700 0.139 0.000 0.863 521 E HN 0.731 nan 8.360 nan 0.000 0.520 522 G N 0.259 109.344 108.800 0.476 0.000 3.042 522 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 522 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 522 G C -0.036 175.016 174.900 0.254 0.000 1.166 522 G CA -0.441 44.874 45.100 0.359 0.000 0.767 522 G HN 0.233 nan 8.290 nan 0.000 0.546 523 Y N 2.884 123.287 120.300 0.172 0.000 2.377 523 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 523 Y C 0.180 176.104 175.900 0.040 0.000 1.108 523 Y CA -0.551 57.591 58.100 0.070 0.000 1.308 523 Y CB 1.097 39.617 38.460 0.099 0.000 1.216 523 Y HN -0.012 nan 8.280 nan 0.000 0.518 524 T N 3.052 117.172 114.554 -0.725 0.000 2.912 524 T HA 0.195 4.545 4.350 -0.000 0.000 0.326 524 T C -0.813 173.288 174.700 -0.999 0.000 1.080 524 T CA -0.730 60.996 62.100 -0.624 0.000 1.000 524 T CB -0.183 68.475 68.868 -0.350 0.000 1.008 524 T HN 0.746 nan 8.240 nan 0.000 0.473 525 H N 2.989 121.387 119.070 -1.120 0.000 3.094 525 H HA 0.140 4.696 4.556 -0.000 0.000 0.320 525 H C 0.576 175.527 175.328 -0.628 0.000 1.000 525 H CA 1.431 56.894 56.048 -0.975 0.000 1.413 525 H CB 0.127 29.159 29.762 -1.217 0.000 1.405 525 H HN 0.819 nan 8.280 nan 0.000 0.586 526 D N 1.444 121.270 120.400 -0.957 0.000 3.077 526 D HA -0.185 4.455 4.640 -0.000 0.000 0.212 526 D C -0.455 175.529 176.300 -0.526 0.000 1.125 526 D CA 1.294 54.882 54.000 -0.686 0.000 0.970 526 D CB -1.426 39.088 40.800 -0.477 0.000 1.110 526 D HN 0.629 nan 8.370 nan 0.000 0.419 527 A N 0.069 122.536 122.820 -0.589 0.000 3.258 527 A HA 0.639 4.959 4.320 -0.000 0.000 0.318 527 A C 0.965 178.261 177.584 -0.481 0.000 0.990 527 A CA 0.781 52.555 52.037 -0.440 0.000 0.885 527 A CB 0.312 19.112 19.000 -0.333 0.000 1.090 527 A HN 1.045 nan 8.150 nan 0.000 0.479 528 G N -0.624 107.836 108.800 -0.567 0.000 2.795 528 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.664 528 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.664 528 G C -0.315 174.160 174.900 -0.709 0.000 1.381 528 G CA -0.167 44.613 45.100 -0.533 0.000 0.853 528 G HN 0.757 nan 8.290 nan 0.000 0.545 529 F N 0.301 120.019 119.950 -0.388 0.000 2.735 529 F HA 0.309 4.836 4.527 -0.000 0.000 0.308 529 F C 1.022 176.845 175.800 0.039 0.000 1.112 529 F CA -0.190 57.729 58.000 -0.135 0.000 1.235 529 F CB 0.727 39.575 39.000 -0.254 0.000 1.027 529 F HN 0.492 nan 8.300 nan 0.000 0.528 530 D N 1.123 121.580 120.400 0.094 0.000 2.455 530 D HA -0.011 4.629 4.640 -0.000 0.000 0.241 530 D C 0.649 177.035 176.300 0.142 0.000 1.138 530 D CA 1.079 55.151 54.000 0.120 0.000 0.877 530 D CB 0.301 41.131 40.800 0.049 0.000 1.187 530 D HN 0.139 nan 8.370 nan 0.000 0.451 531 N N 2.121 120.879 118.700 0.096 0.000 2.776 531 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 531 N C -0.899 174.542 175.510 -0.114 0.000 1.111 531 N CA 0.570 53.535 53.050 -0.141 0.000 0.711 531 N CB -1.189 37.184 38.487 -0.190 0.000 1.065 531 N HN 0.528 nan 8.380 nan 0.000 0.556 532 D N 1.325 121.741 120.400 0.027 0.000 2.545 532 D HA 0.413 5.053 4.640 -0.000 0.000 0.227 532 D C 0.095 176.291 176.300 -0.174 0.000 1.150 532 D CA 0.154 54.163 54.000 0.015 0.000 1.046 532 D CB -0.253 40.753 40.800 0.344 0.000 1.098 532 D HN 0.487 nan 8.370 nan 0.000 0.502 533 I N 0.916 121.290 120.570 -0.326 0.000 2.841 533 I HA 0.652 4.822 4.170 -0.000 0.000 0.298 533 I C -1.921 174.111 176.117 -0.142 0.000 1.304 533 I CA -0.593 60.536 61.300 -0.286 0.000 1.019 533 I CB 1.743 39.401 38.000 -0.570 0.000 1.282 533 I HN 0.272 nan 8.210 nan 0.000 0.432 534 A N 6.940 129.815 122.820 0.091 0.000 2.606 534 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 534 A C -2.203 175.625 177.584 0.406 0.000 1.082 534 A CA -0.538 51.682 52.037 0.305 0.000 0.685 534 A CB 1.910 21.002 19.000 0.153 0.000 1.284 534 A HN 0.626 nan 8.150 nan 0.000 0.408 535 L N 1.396 122.921 121.223 0.503 0.000 2.362 535 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 535 L C -1.093 176.092 176.870 0.525 0.000 0.998 535 L CA -0.433 54.689 54.840 0.471 0.000 0.820 535 L CB 1.891 44.145 42.059 0.326 0.000 1.270 535 L HN 0.632 nan 8.230 nan 0.000 0.415 536 I N 3.180 124.014 120.570 0.439 0.000 2.339 536 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 536 I C -0.131 176.084 176.117 0.164 0.000 0.994 536 I CA -0.538 60.922 61.300 0.267 0.000 1.191 536 I CB 1.705 39.789 38.000 0.141 0.000 1.343 536 I HN 0.462 nan 8.210 nan 0.000 0.458 537 K N 7.265 127.578 120.400 -0.146 0.000 2.227 537 K HA 0.526 4.846 4.320 -0.000 0.000 0.280 537 K C -0.931 175.451 176.600 -0.364 0.000 1.041 537 K CA -0.429 55.402 56.287 -0.760 0.000 0.905 537 K CB 0.773 32.688 32.500 -0.976 0.000 1.068 537 K HN 0.551 nan 8.250 nan 0.000 0.470 538 L N 3.988 125.009 121.223 -0.336 0.000 2.395 538 L HA 0.159 4.499 4.340 -0.000 0.000 0.269 538 L C 1.355 178.152 176.870 -0.122 0.000 1.133 538 L CA -0.798 53.958 54.840 -0.140 0.000 0.812 538 L CB 0.791 42.806 42.059 -0.073 0.000 1.125 538 L HN 0.846 nan 8.230 nan 0.000 0.452 539 N N 0.987 119.673 118.700 -0.024 0.000 2.494 539 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 539 N C -0.275 175.235 175.510 -0.000 0.000 1.076 539 N CA 0.447 53.491 53.050 -0.011 0.000 0.908 539 N CB -0.224 38.282 38.487 0.032 0.000 0.967 539 N HN 0.667 nan 8.380 nan 0.000 0.449 540 N N -0.941 117.765 118.700 0.010 0.000 2.329 540 N HA 0.242 4.982 4.740 -0.000 0.000 0.282 540 N C -1.512 174.010 175.510 0.019 0.000 1.198 540 N CA -0.779 52.283 53.050 0.020 0.000 0.790 540 N CB 2.142 40.656 38.487 0.045 0.000 1.579 540 N HN -0.096 nan 8.380 nan 0.000 0.475 541 K N 0.823 121.243 120.400 0.033 0.000 2.451 541 K HA 0.178 4.498 4.320 -0.000 0.000 0.280 541 K C -0.547 176.091 176.600 0.064 0.000 1.020 541 K CA -0.181 56.144 56.287 0.062 0.000 1.008 541 K CB 0.587 33.137 32.500 0.083 0.000 0.917 541 K HN 0.196 nan 8.250 nan 0.000 0.478 542 V N 3.709 123.667 119.914 0.073 0.000 2.686 542 V HA 0.002 4.122 4.120 -0.000 0.000 0.295 542 V C 0.259 176.389 176.094 0.060 0.000 1.055 542 V CA -0.679 61.654 62.300 0.056 0.000 1.050 542 V CB 1.308 33.163 31.823 0.052 0.000 0.984 542 V HN 0.433 nan 8.190 nan 0.000 0.482 543 V N 5.870 125.802 119.914 0.030 0.000 2.439 543 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 543 V C 0.321 176.376 176.094 -0.065 0.000 1.040 543 V CA -0.286 62.022 62.300 0.013 0.000 1.002 543 V CB 0.286 32.110 31.823 0.001 0.000 1.000 543 V HN 0.493 nan 8.190 nan 0.000 0.477 544 I N 6.320 126.828 120.570 -0.103 0.000 2.396 544 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 544 I C 0.326 175.924 176.117 -0.864 0.000 1.056 544 I CA 0.358 61.450 61.300 -0.348 0.000 1.365 544 I CB 0.514 38.328 38.000 -0.310 0.000 1.407 544 I HN 0.967 nan 8.210 nan 0.000 0.509 545 N N 2.599 120.804 118.700 -0.825 0.000 3.278 545 N HA 0.281 5.021 4.740 -0.000 0.000 0.307 545 N C 0.330 175.619 175.510 -0.369 0.000 1.551 545 N CA -0.752 51.730 53.050 -0.946 0.000 0.794 545 N CB 0.348 38.651 38.487 -0.306 0.000 1.770 545 N HN 0.136 nan 8.380 nan 0.000 0.612 546 S N -0.828 114.931 115.700 0.098 0.000 2.419 546 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 546 S C 0.893 175.509 174.600 0.026 0.000 1.019 546 S CA 0.966 59.273 58.200 0.178 0.000 0.982 546 S CB -0.634 62.664 63.200 0.164 0.000 0.789 546 S HN 0.512 nan 8.310 nan 0.000 0.490 547 N N 0.284 118.967 118.700 -0.028 0.000 2.373 547 N HA 0.231 4.971 4.740 -0.000 0.000 0.181 547 N C -0.178 175.292 175.510 -0.067 0.000 1.082 547 N CA 0.425 53.444 53.050 -0.052 0.000 0.885 547 N CB 0.489 38.958 38.487 -0.031 0.000 0.977 547 N HN 0.361 nan 8.380 nan 0.000 0.462 548 I N 1.145 121.664 120.570 -0.085 0.000 2.517 548 I HA 0.179 4.348 4.170 -0.000 0.000 0.280 548 I C -0.850 175.224 176.117 -0.072 0.000 1.061 548 I CA -0.404 60.858 61.300 -0.064 0.000 1.091 548 I CB 1.639 39.606 38.000 -0.055 0.000 1.205 548 I HN -0.196 nan 8.210 nan 0.000 0.459 549 T N 2.994 117.560 114.554 0.018 0.000 2.916 549 T HA 0.578 4.928 4.350 -0.000 0.000 0.305 549 T C -2.988 171.840 174.700 0.212 0.000 1.119 549 T CA -2.119 60.028 62.100 0.079 0.000 1.008 549 T CB 2.345 71.291 68.868 0.129 0.000 1.129 549 T HN 0.098 nan 8.240 nan 0.000 0.480 550 P HA 0.378 nan 4.420 nan 0.000 0.274 550 P C -0.370 177.037 177.300 0.178 0.000 1.237 550 P CA -0.630 62.575 63.100 0.174 0.000 0.793 550 P CB 0.667 32.388 31.700 0.034 0.000 0.977 551 I N 1.590 122.169 120.570 0.015 0.000 2.662 551 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 551 I C -0.228 175.779 176.117 -0.183 0.000 1.046 551 I CA -0.308 60.776 61.300 -0.359 0.000 1.361 551 I CB 0.449 37.951 38.000 -0.830 0.000 1.429 551 I HN 0.357 nan 8.210 nan 0.000 0.558 552 c N 6.837 125.356 118.600 -0.134 0.000 2.536 552 c HA 0.373 4.943 4.570 -0.000 0.000 0.396 552 c C 0.359 174.451 174.090 0.004 0.000 1.279 552 c CA -0.855 55.444 56.329 -0.050 0.000 2.148 552 c CB -0.393 42.132 42.510 0.025 0.000 2.584 552 c HN 0.566 nan 8.230 nan 0.000 0.579 553 L N 5.704 126.911 121.223 -0.026 0.000 2.426 553 L HA 0.265 4.605 4.340 -0.000 0.000 0.271 553 L C -1.629 175.242 176.870 0.001 0.000 1.169 553 L CA -1.069 53.785 54.840 0.023 0.000 0.836 553 L CB 0.415 42.478 42.059 0.007 0.000 1.112 553 L HN 0.481 nan 8.230 nan 0.000 0.465 554 P HA 0.073 nan 4.420 nan 0.000 0.267 554 P C -0.954 176.218 177.300 -0.213 0.000 1.205 554 P CA -0.269 62.682 63.100 -0.250 0.000 0.765 554 P CB 0.422 32.056 31.700 -0.109 0.000 0.828 555 R N 1.451 121.777 120.500 -0.290 0.000 2.580 555 R HA 0.463 4.803 4.340 -0.000 0.000 0.267 555 R C 1.614 177.821 176.300 -0.156 0.000 1.125 555 R CA -0.579 55.419 56.100 -0.169 0.000 1.188 555 R CB -0.440 29.778 30.300 -0.138 0.000 1.155 555 R HN 0.191 nan 8.270 nan 0.000 0.586 556 K N 1.282 121.620 120.400 -0.102 0.000 2.034 556 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 556 K C 1.634 178.169 176.600 -0.109 0.000 1.051 556 K CA 2.511 58.746 56.287 -0.088 0.000 0.931 556 K CB -1.194 31.266 32.500 -0.066 0.000 0.715 556 K HN 0.848 nan 8.250 nan 0.000 0.446 557 E N -0.204 119.923 120.200 -0.122 0.000 2.437 557 E HA 0.451 4.801 4.350 -0.000 0.000 0.189 557 E C 1.741 178.237 176.600 -0.175 0.000 1.054 557 E CA 0.373 56.689 56.400 -0.140 0.000 0.874 557 E CB 0.342 29.964 29.700 -0.130 0.000 1.011 557 E HN 0.512 nan 8.360 nan 0.000 0.474 558 A N 1.375 124.071 122.820 -0.206 0.000 2.125 558 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 558 A C 1.818 179.348 177.584 -0.090 0.000 1.156 558 A CA 0.967 52.848 52.037 -0.260 0.000 0.671 558 A CB -0.240 18.307 19.000 -0.756 0.000 0.794 558 A HN 0.139 nan 8.150 nan 0.000 0.459 559 E N 0.189 120.315 120.200 -0.123 0.000 2.204 559 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 559 E C 1.920 178.433 176.600 -0.144 0.000 0.990 559 E CA 1.181 57.517 56.400 -0.107 0.000 0.821 559 E CB -0.247 29.392 29.700 -0.101 0.000 0.750 559 E HN 0.594 nan 8.360 nan 0.000 0.477 560 S N 0.101 115.651 115.700 -0.249 0.000 2.469 560 S HA -0.063 4.406 4.470 -0.000 0.000 0.238 560 S C 1.205 175.542 174.600 -0.438 0.000 0.998 560 S CA 0.723 58.691 58.200 -0.386 0.000 0.957 560 S CB -0.148 62.714 63.200 -0.563 0.000 0.764 560 S HN 0.243 nan 8.310 nan 0.000 0.514 561 F N 0.107 120.048 119.950 -0.016 0.000 2.664 561 F HA 0.403 4.930 4.527 -0.000 0.000 0.303 561 F C 0.999 176.753 175.800 -0.077 0.000 1.092 561 F CA -0.003 58.014 58.000 0.029 0.000 1.305 561 F CB 0.100 39.206 39.000 0.176 0.000 1.054 561 F HN 0.073 nan 8.300 nan 0.000 0.565 562 M N 0.618 120.188 119.600 -0.050 0.000 3.004 562 M HA 0.246 4.726 4.480 -0.000 0.000 0.365 562 M C -0.198 176.032 176.300 -0.117 0.000 1.317 562 M CA -0.020 55.127 55.300 -0.255 0.000 0.821 562 M CB 0.397 32.755 32.600 -0.405 0.000 1.387 562 M HN -0.152 nan 8.290 nan 0.000 0.501 563 R N 0.347 120.818 120.500 -0.049 0.000 2.549 563 R HA 0.433 4.773 4.340 -0.000 0.000 0.267 563 R C 0.133 176.431 176.300 -0.002 0.000 1.045 563 R CA -0.422 55.658 56.100 -0.033 0.000 1.115 563 R CB 0.394 30.672 30.300 -0.037 0.000 1.121 563 R HN 0.074 nan 8.270 nan 0.000 0.543 564 T N 2.507 117.057 114.554 -0.006 0.000 2.849 564 T HA -0.067 4.282 4.350 -0.000 0.000 0.289 564 T C 0.254 174.961 174.700 0.010 0.000 1.010 564 T CA 0.817 62.915 62.100 -0.003 0.000 1.161 564 T CB -0.103 68.757 68.868 -0.014 0.000 0.989 564 T HN 0.563 nan 8.240 nan 0.000 0.523 565 D N 0.139 120.551 120.400 0.020 0.000 2.748 565 D HA -0.117 4.523 4.640 -0.000 0.000 0.189 565 D C -0.138 176.202 176.300 0.066 0.000 0.982 565 D CA 0.982 55.002 54.000 0.033 0.000 1.017 565 D CB -0.862 39.950 40.800 0.021 0.000 1.076 565 D HN 0.564 nan 8.370 nan 0.000 0.446 566 D N 0.351 120.807 120.400 0.093 0.000 2.372 566 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 566 D C 0.899 177.330 176.300 0.218 0.000 1.121 566 D CA 0.001 54.094 54.000 0.156 0.000 0.898 566 D CB 0.604 41.506 40.800 0.170 0.000 1.202 566 D HN 0.062 nan 8.370 nan 0.000 0.428 567 I N 1.454 122.150 120.570 0.209 0.000 2.331 567 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 567 I C 1.067 177.199 176.117 0.025 0.000 0.998 567 I CA -0.495 60.879 61.300 0.125 0.000 1.267 567 I CB 0.604 38.657 38.000 0.088 0.000 1.386 567 I HN 0.209 nan 8.210 nan 0.000 0.476 568 G N 4.185 112.825 108.800 -0.267 0.000 2.568 568 G HA2 0.713 4.673 3.960 -0.000 0.000 0.313 568 G HA3 0.713 4.673 3.960 -0.000 0.000 0.313 568 G C -1.119 173.533 174.900 -0.413 0.000 1.227 568 G CA -0.370 44.161 45.100 -0.949 0.000 0.979 568 G HN 0.459 nan 8.290 nan 0.000 0.486 569 T N 0.265 114.598 114.554 -0.369 0.000 2.840 569 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 569 T C -0.054 174.566 174.700 -0.132 0.000 0.991 569 T CA -0.121 61.914 62.100 -0.108 0.000 0.964 569 T CB 1.494 70.385 68.868 0.039 0.000 0.954 569 T HN 0.884 nan 8.240 nan 0.000 0.438 570 A N 2.924 125.688 122.820 -0.092 0.000 2.305 570 A HA 0.828 5.147 4.320 -0.000 0.000 0.322 570 A C 0.230 177.701 177.584 -0.189 0.000 1.187 570 A CA -0.715 51.271 52.037 -0.085 0.000 0.825 570 A CB 0.588 19.601 19.000 0.023 0.000 1.164 570 A HN 0.878 nan 8.150 nan 0.000 0.498 571 S N 0.895 116.399 115.700 -0.328 0.000 2.548 571 S HA 0.968 5.437 4.470 -0.000 0.000 0.286 571 S C -0.131 174.213 174.600 -0.426 0.000 1.098 571 S CA -0.131 57.724 58.200 -0.576 0.000 0.930 571 S CB 1.777 64.181 63.200 -1.325 0.000 1.070 571 S HN 2.308 nan 8.310 nan 0.000 0.480 572 G N 0.229 108.738 108.800 -0.484 0.000 2.320 572 G HA2 0.378 4.338 3.960 -0.000 0.000 0.296 572 G HA3 0.378 4.338 3.960 -0.000 0.000 0.296 572 G C -1.310 173.348 174.900 -0.403 0.000 1.306 572 G CA -0.778 44.068 45.100 -0.423 0.000 0.836 572 G HN 0.637 nan 8.290 nan 0.000 0.517 573 W N 1.091 122.370 121.300 -0.034 0.000 2.991 573 W HA 0.383 5.043 4.660 -0.001 0.000 0.391 573 W C 1.125 177.645 176.519 0.001 0.000 1.054 573 W CA -0.095 57.238 57.345 -0.020 0.000 1.856 573 W CB 0.768 30.214 29.460 -0.024 0.000 1.132 573 W HN 0.811 nan 8.180 nan 0.000 0.601 574 G N 1.035 109.935 108.800 0.166 0.000 2.631 574 G HA2 0.302 4.261 3.960 -0.000 0.000 0.271 574 G HA3 0.302 4.261 3.960 -0.000 0.000 0.271 574 G C 0.032 174.993 174.900 0.102 0.000 1.302 574 G CA -0.676 44.500 45.100 0.127 0.000 1.002 574 G HN -0.062 nan 8.290 nan 0.000 0.519 575 L N 0.569 121.845 121.223 0.088 0.000 2.525 575 L HA 0.189 4.529 4.340 -0.000 0.000 0.278 575 L C 1.509 178.416 176.870 0.063 0.000 1.218 575 L CA -0.175 54.709 54.840 0.073 0.000 0.878 575 L CB 0.139 42.229 42.059 0.052 0.000 1.127 575 L HN 0.758 nan 8.230 nan 0.000 0.492 576 T N -1.354 113.214 114.554 0.024 0.000 2.892 576 T HA 0.085 4.435 4.350 -0.000 0.000 0.280 576 T C 0.651 175.239 174.700 -0.187 0.000 1.004 576 T CA -0.604 61.454 62.100 -0.070 0.000 0.950 576 T CB 1.134 69.960 68.868 -0.070 0.000 1.309 576 T HN 0.633 nan 8.240 nan 0.000 0.592 577 Q N -0.510 118.992 119.800 -0.497 0.000 2.364 577 Q HA -0.064 4.276 4.340 -0.000 0.000 0.209 577 Q C 2.153 178.023 176.000 -0.217 0.000 0.977 577 Q CA 0.881 56.293 55.803 -0.651 0.000 0.885 577 Q CB -0.065 28.146 28.738 -0.878 0.000 0.941 577 Q HN 0.561 nan 8.270 nan 0.000 0.464 578 R N -1.262 119.173 120.500 -0.109 0.000 2.235 578 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 578 R C 1.250 177.492 176.300 -0.096 0.000 1.059 578 R CA 0.690 56.800 56.100 0.016 0.000 0.997 578 R CB 0.161 30.570 30.300 0.182 0.000 0.884 578 R HN 0.397 nan 8.270 nan 0.000 0.462 579 G N -0.131 108.565 108.800 -0.173 0.000 2.141 579 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.231 579 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.231 579 G C -0.091 174.432 174.900 -0.630 0.000 0.984 579 G CA -0.297 44.576 45.100 -0.379 0.000 0.660 579 G HN 0.215 nan 8.290 nan 0.000 0.525 580 F N -0.431 119.527 119.950 0.014 0.000 2.593 580 F HA 0.713 5.239 4.527 -0.000 0.000 0.320 580 F C 0.977 176.794 175.800 0.029 0.000 1.060 580 F CA -1.369 56.643 58.000 0.020 0.000 0.940 580 F CB 1.137 40.144 39.000 0.011 0.000 1.268 580 F HN -0.043 nan 8.300 nan 0.000 0.475 581 L N 2.000 123.365 121.223 0.237 0.000 2.492 581 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 581 L C 0.439 177.409 176.870 0.166 0.000 1.240 581 L CA -0.353 54.590 54.840 0.171 0.000 0.831 581 L CB 0.189 42.334 42.059 0.144 0.000 1.100 581 L HN 0.758 nan 8.230 nan 0.000 0.505 582 A N 2.104 125.025 122.820 0.168 0.000 2.293 582 A HA 0.459 4.779 4.320 -0.000 0.000 0.302 582 A C 0.818 178.529 177.584 0.212 0.000 1.119 582 A CA -0.611 51.521 52.037 0.159 0.000 0.823 582 A CB 0.859 19.933 19.000 0.124 0.000 1.097 582 A HN 0.777 nan 8.150 nan 0.000 0.491 583 R N 0.753 121.348 120.500 0.158 0.000 2.100 583 R HA 0.070 4.410 4.340 -0.000 0.000 0.220 583 R C -0.166 176.291 176.300 0.262 0.000 1.091 583 R CA 0.654 56.840 56.100 0.142 0.000 0.986 583 R CB -0.175 30.166 30.300 0.069 0.000 0.888 583 R HN 0.727 nan 8.270 nan 0.000 0.444 584 N N 1.068 119.920 118.700 0.253 0.000 2.430 584 N HA 0.119 4.859 4.740 -0.000 0.000 0.298 584 N C -0.675 174.912 175.510 0.127 0.000 1.130 584 N CA -0.701 52.502 53.050 0.254 0.000 0.894 584 N CB 2.016 40.574 38.487 0.120 0.000 1.209 584 N HN -0.118 nan 8.380 nan 0.000 0.503 585 L N 2.266 123.445 121.223 -0.073 0.000 2.513 585 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 585 L C -0.233 176.456 176.870 -0.301 0.000 1.187 585 L CA 0.807 55.267 54.840 -0.633 0.000 0.895 585 L CB 0.008 41.673 42.059 -0.656 0.000 1.147 585 L HN 0.425 nan 8.230 nan 0.000 0.483 586 M N 5.706 125.104 119.600 -0.336 0.000 2.777 586 M HA 0.465 4.945 4.480 -0.000 0.000 0.307 586 M C -0.797 175.401 176.300 -0.171 0.000 1.228 586 M CA -0.478 54.716 55.300 -0.176 0.000 0.871 586 M CB 1.791 34.297 32.600 -0.156 0.000 1.721 586 M HN 0.643 nan 8.290 nan 0.000 0.487 587 Y N -0.942 119.222 120.300 -0.226 0.000 2.597 587 Y HA 0.818 5.368 4.550 -0.000 0.000 0.340 587 Y C -1.333 174.509 175.900 -0.096 0.000 1.097 587 Y CA -1.492 56.462 58.100 -0.243 0.000 1.037 587 Y CB 0.950 39.260 38.460 -0.251 0.000 1.305 587 Y HN 0.526 nan 8.280 nan 0.000 0.463 588 V N -0.766 119.144 119.914 -0.006 0.000 2.925 588 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 588 V C -1.423 174.719 176.094 0.080 0.000 1.104 588 V CA -0.887 61.398 62.300 -0.025 0.000 0.954 588 V CB 1.987 33.795 31.823 -0.025 0.000 1.022 588 V HN 0.785 nan 8.190 nan 0.000 0.427 589 D N 3.953 124.401 120.400 0.081 0.000 2.249 589 D HA 0.706 5.345 4.640 -0.000 0.000 0.246 589 D C -0.123 176.193 176.300 0.026 0.000 1.114 589 D CA 0.242 54.283 54.000 0.068 0.000 0.854 589 D CB 1.640 42.502 40.800 0.104 0.000 1.132 589 D HN 0.877 nan 8.370 nan 0.000 0.461 590 I N -1.241 119.323 120.570 -0.010 0.000 2.769 590 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 590 I C -2.945 173.173 176.117 0.001 0.000 1.128 590 I CA -2.646 58.655 61.300 0.001 0.000 1.031 590 I CB 2.999 41.000 38.000 0.003 0.000 1.235 590 I HN -0.021 nan 8.210 nan 0.000 0.423 591 P HA 0.379 nan 4.420 nan 0.000 0.282 591 P C -0.326 176.996 177.300 0.036 0.000 1.249 591 P CA -0.215 62.911 63.100 0.044 0.000 0.806 591 P CB 1.370 33.090 31.700 0.033 0.000 0.984 592 I N 1.982 122.596 120.570 0.072 0.000 2.618 592 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 592 I C 0.530 176.628 176.117 -0.032 0.000 1.146 592 I CA -0.012 61.315 61.300 0.045 0.000 1.425 592 I CB 0.499 38.546 38.000 0.079 0.000 1.383 592 I HN 0.034 nan 8.210 nan 0.000 0.562 593 V N 5.471 125.324 119.914 -0.101 0.000 2.532 593 V HA 0.075 4.195 4.120 -0.000 0.000 0.295 593 V C 0.105 176.098 176.094 -0.168 0.000 1.041 593 V CA -0.702 61.456 62.300 -0.236 0.000 0.926 593 V CB 1.725 33.207 31.823 -0.568 0.000 0.992 593 V HN 0.745 nan 8.190 nan 0.000 0.457 594 D N 1.718 122.029 120.400 -0.148 0.000 2.583 594 D HA -0.117 4.523 4.640 -0.000 0.000 0.232 594 D C 1.163 177.436 176.300 -0.046 0.000 1.128 594 D CA 0.733 54.694 54.000 -0.065 0.000 0.859 594 D CB 0.478 41.244 40.800 -0.056 0.000 1.169 594 D HN 0.701 nan 8.370 nan 0.000 0.481 595 H N 2.071 121.111 119.070 -0.049 0.000 2.389 595 H HA -0.114 4.441 4.556 -0.000 0.000 0.299 595 H C 1.827 177.157 175.328 0.003 0.000 1.081 595 H CA 1.981 58.018 56.048 -0.017 0.000 1.345 595 H CB 0.283 30.046 29.762 0.002 0.000 1.393 595 H HN 0.612 nan 8.280 nan 0.000 0.520 596 Q N 0.488 120.369 119.800 0.137 0.000 2.079 596 Q HA -0.191 4.148 4.340 -0.000 0.000 0.200 596 Q C 2.273 178.293 176.000 0.033 0.000 0.974 596 Q CA 1.594 57.452 55.803 0.092 0.000 0.840 596 Q CB -0.011 28.770 28.738 0.073 0.000 0.898 596 Q HN 0.387 nan 8.270 nan 0.000 0.430 597 K N -0.253 120.144 120.400 -0.004 0.000 2.063 597 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 597 K C 2.208 178.813 176.600 0.009 0.000 1.048 597 K CA 1.461 57.739 56.287 -0.014 0.000 0.928 597 K CB -0.367 32.086 32.500 -0.079 0.000 0.713 597 K HN 0.349 nan 8.250 nan 0.000 0.442 598 c N 0.419 118.976 118.600 -0.072 0.000 2.457 598 c HA -0.030 4.539 4.570 -0.000 0.000 0.278 598 c C 2.559 176.697 174.090 0.080 0.000 1.309 598 c CA 1.327 57.665 56.329 0.015 0.000 1.735 598 c CB -0.934 41.502 42.510 -0.124 0.000 1.992 598 c HN 0.539 nan 8.230 nan 0.000 0.493 599 T N 1.013 115.562 114.554 -0.008 0.000 2.652 599 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 599 T C 2.064 176.824 174.700 0.100 0.000 1.039 599 T CA 2.030 64.167 62.100 0.062 0.000 1.153 599 T CB -0.579 68.332 68.868 0.071 0.000 0.863 599 T HN 0.705 nan 8.240 nan 0.000 0.428 600 A N 1.145 124.004 122.820 0.065 0.000 1.972 600 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 600 A C 2.538 180.126 177.584 0.007 0.000 1.169 600 A CA 1.757 53.822 52.037 0.048 0.000 0.635 600 A CB -0.888 18.134 19.000 0.038 0.000 0.810 600 A HN 0.521 nan 8.150 nan 0.000 0.446 601 A N -2.158 120.637 122.820 -0.040 0.000 2.067 601 A HA 0.028 4.347 4.320 -0.000 0.000 0.219 601 A C 1.600 178.894 177.584 -0.483 0.000 1.158 601 A CA 1.146 53.030 52.037 -0.255 0.000 0.661 601 A CB -0.528 18.279 19.000 -0.321 0.000 0.801 601 A HN 0.628 nan 8.150 nan 0.000 0.452 602 Y N -0.407 119.857 120.300 -0.061 0.000 2.531 602 Y HA 0.195 4.745 4.550 -0.000 0.000 0.249 602 Y C 0.516 176.453 175.900 0.060 0.000 1.168 602 Y CA -0.348 57.666 58.100 -0.143 0.000 1.226 602 Y CB 0.643 38.982 38.460 -0.202 0.000 1.177 602 Y HN 0.236 nan 8.280 nan 0.000 0.527 603 E N 2.926 123.223 120.200 0.163 0.000 2.110 603 E HA 0.113 4.462 4.350 -0.000 0.000 0.300 603 E C -0.531 176.159 176.600 0.150 0.000 1.278 603 E CA 0.004 56.497 56.400 0.155 0.000 1.365 603 E CB -0.335 29.427 29.700 0.102 0.000 1.283 603 E HN 0.485 nan 8.360 nan 0.000 0.490 604 K N -0.813 119.728 120.400 0.235 0.000 2.625 604 K HA 0.386 4.706 4.320 -0.000 0.000 0.284 604 K C -3.204 173.520 176.600 0.206 0.000 0.984 604 K CA -1.806 54.591 56.287 0.183 0.000 0.865 604 K CB 1.067 33.654 32.500 0.144 0.000 1.468 604 K HN -0.206 nan 8.250 nan 0.000 0.407 605 P HA 0.027 nan 4.420 nan 0.000 0.266 605 P C -2.016 175.182 177.300 -0.170 0.000 1.195 605 P CA -0.676 62.403 63.100 -0.036 0.000 0.768 605 P CB -0.045 31.634 31.700 -0.035 0.000 0.838 606 P HA 0.143 nan 4.420 nan 0.000 0.263 606 P C -0.521 176.596 177.300 -0.306 0.000 1.448 606 P CA -0.251 62.655 63.100 -0.324 0.000 0.983 606 P CB -0.080 31.430 31.700 -0.317 0.000 1.481 607 Y N 2.720 123.061 120.300 0.070 0.000 2.377 607 Y HA 0.266 4.816 4.550 -0.000 0.000 0.330 607 Y C -1.278 174.637 175.900 0.025 0.000 1.108 607 Y CA -2.634 55.504 58.100 0.063 0.000 1.308 607 Y CB -0.420 38.149 38.460 0.181 0.000 1.216 607 Y HN 0.020 nan 8.280 nan 0.000 0.518 608 P HA 0.100 nan 4.420 nan 0.000 0.272 608 P C -0.577 176.766 177.300 0.072 0.000 1.223 608 P CA -0.474 62.654 63.100 0.045 0.000 0.784 608 P CB 0.755 32.441 31.700 -0.023 0.000 0.923 609 R N 0.879 121.411 120.500 0.054 0.000 2.566 609 R HA 0.185 4.525 4.340 -0.000 0.000 0.273 609 R C 1.218 177.550 176.300 0.053 0.000 0.981 609 R CA 1.096 57.232 56.100 0.060 0.000 1.091 609 R CB -0.754 29.570 30.300 0.040 0.000 0.924 609 R HN 0.902 nan 8.270 nan 0.000 0.411 610 G N 1.940 110.786 108.800 0.076 0.000 2.273 610 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.280 610 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.280 610 G C 0.672 175.613 174.900 0.069 0.000 1.047 610 G CA 0.486 45.632 45.100 0.077 0.000 0.869 610 G HN 0.616 nan 8.290 nan 0.000 0.502 611 S N -1.629 114.120 115.700 0.082 0.000 2.406 611 S HA 0.101 4.571 4.470 -0.000 0.000 0.228 611 S C 1.351 176.055 174.600 0.173 0.000 1.020 611 S CA 1.012 59.221 58.200 0.015 0.000 0.965 611 S CB 0.325 63.490 63.200 -0.058 0.000 0.798 611 S HN 0.550 nan 8.310 nan 0.000 0.488 612 V N 3.555 123.619 119.914 0.251 0.000 2.385 612 V HA 0.374 4.494 4.120 -0.000 0.000 0.269 612 V C 0.533 176.767 176.094 0.234 0.000 1.043 612 V CA -0.461 61.995 62.300 0.259 0.000 0.906 612 V CB 0.728 32.619 31.823 0.113 0.000 0.995 612 V HN 0.469 nan 8.190 nan 0.000 0.467 613 T N 2.016 116.727 114.554 0.263 0.000 2.938 613 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 613 T C 1.158 176.034 174.700 0.295 0.000 1.028 613 T CA -0.075 62.171 62.100 0.243 0.000 1.005 613 T CB 1.943 70.909 68.868 0.164 0.000 1.157 613 T HN 0.598 nan 8.240 nan 0.000 0.550 614 A N 0.544 123.451 122.820 0.145 0.000 2.172 614 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 614 A C 1.616 179.243 177.584 0.072 0.000 1.154 614 A CA 0.595 52.648 52.037 0.027 0.000 0.701 614 A CB -0.849 18.124 19.000 -0.045 0.000 0.789 614 A HN 0.766 nan 8.150 nan 0.000 0.465 615 N N -0.452 118.328 118.700 0.133 0.000 2.322 615 N HA 0.244 4.984 4.740 -0.000 0.000 0.216 615 N C -0.419 175.245 175.510 0.257 0.000 1.144 615 N CA 0.393 53.544 53.050 0.170 0.000 0.830 615 N CB 0.201 38.809 38.487 0.203 0.000 1.034 615 N HN 0.514 nan 8.380 nan 0.000 0.484 616 M N 0.611 120.371 119.600 0.266 0.000 2.501 616 M HA 0.448 4.928 4.480 -0.000 0.000 0.293 616 M C -0.963 175.497 176.300 0.268 0.000 1.192 616 M CA -0.954 54.506 55.300 0.267 0.000 0.886 616 M CB 2.893 35.648 32.600 0.258 0.000 1.710 616 M HN -0.118 nan 8.290 nan 0.000 0.457 617 L N -0.744 120.612 121.223 0.222 0.000 2.323 617 L HA 0.984 5.324 4.340 -0.000 0.000 0.265 617 L C -1.327 175.641 176.870 0.163 0.000 1.012 617 L CA -0.496 54.457 54.840 0.189 0.000 0.820 617 L CB 2.026 44.179 42.059 0.157 0.000 1.334 617 L HN 0.717 nan 8.230 nan 0.000 0.427 618 c N 1.363 120.015 118.600 0.086 0.000 2.529 618 c HA 1.010 5.579 4.570 -0.000 0.000 0.329 618 c C 0.243 174.376 174.090 0.071 0.000 1.194 618 c CA -0.248 56.134 56.329 0.088 0.000 1.779 618 c CB 1.052 43.540 42.510 -0.036 0.000 2.322 618 c HN 1.106 nan 8.230 nan 0.000 0.500 619 A N 1.421 124.335 122.820 0.157 0.000 2.517 619 A HA 0.993 5.313 4.320 -0.000 0.000 0.297 619 A C -0.408 177.277 177.584 0.169 0.000 1.050 619 A CA 0.396 52.478 52.037 0.075 0.000 0.694 619 A CB 1.314 20.256 19.000 -0.097 0.000 1.277 619 A HN 2.179 nan 8.150 nan 0.000 0.400 620 G N -0.251 108.628 108.800 0.130 0.000 2.359 620 G HA2 0.489 4.449 3.960 -0.000 0.000 0.293 620 G HA3 0.489 4.449 3.960 -0.000 0.000 0.293 620 G C -1.646 173.366 174.900 0.188 0.000 1.300 620 G CA -0.636 44.570 45.100 0.176 0.000 0.888 620 G HN 1.017 nan 8.290 nan 0.000 0.541 621 L N 0.292 121.610 121.223 0.157 0.000 2.334 621 L HA 0.482 4.821 4.340 -0.000 0.000 0.270 621 L C 1.477 178.443 176.870 0.160 0.000 1.018 621 L CA -0.977 53.942 54.840 0.132 0.000 0.811 621 L CB 1.695 43.788 42.059 0.058 0.000 1.271 621 L HN 0.688 nan 8.230 nan 0.000 0.443 622 E N 0.558 120.852 120.200 0.156 0.000 2.204 622 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 622 E C 1.825 178.407 176.600 -0.029 0.000 0.990 622 E CA 1.597 58.052 56.400 0.092 0.000 0.821 622 E CB 0.183 29.935 29.700 0.087 0.000 0.750 622 E HN 0.748 nan 8.360 nan 0.000 0.477 623 S N -1.164 114.525 115.700 -0.018 0.000 2.501 623 S HA 0.140 4.610 4.470 -0.000 0.000 0.220 623 S C 1.688 176.237 174.600 -0.085 0.000 0.997 623 S CA 0.768 58.943 58.200 -0.041 0.000 0.919 623 S CB 0.491 63.685 63.200 -0.009 0.000 0.778 623 S HN 0.294 nan 8.310 nan 0.000 0.523 624 G N 0.512 109.245 108.800 -0.111 0.000 2.176 624 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 624 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 624 G C 0.967 175.739 174.900 -0.213 0.000 0.979 624 G CA 0.167 45.147 45.100 -0.200 0.000 0.641 624 G HN 1.040 nan 8.290 nan 0.000 0.530 625 G N -0.322 108.446 108.800 -0.054 0.000 2.498 625 G HA2 0.205 4.164 3.960 -0.000 0.000 0.219 625 G HA3 0.205 4.164 3.960 -0.000 0.000 0.219 625 G C 0.672 175.668 174.900 0.160 0.000 1.119 625 G CA 1.302 46.449 45.100 0.078 0.000 0.766 625 G HN 0.560 nan 8.290 nan 0.000 0.552 626 K N 0.050 120.487 120.400 0.061 0.000 2.507 626 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 626 K C -1.947 174.679 176.600 0.043 0.000 0.943 626 K CA -0.711 55.634 56.287 0.097 0.000 0.794 626 K CB 2.381 34.919 32.500 0.064 0.000 1.188 626 K HN -0.007 nan 8.250 nan 0.000 0.428 627 D N 0.375 120.822 120.400 0.077 0.000 2.653 627 D HA 0.225 4.865 4.640 -0.000 0.000 0.258 627 D C -1.386 174.963 176.300 0.083 0.000 1.252 627 D CA -0.324 53.700 54.000 0.040 0.000 0.777 627 D CB 1.948 42.690 40.800 -0.097 0.000 1.339 627 D HN 0.422 nan 8.370 nan 0.000 0.422 628 S N -0.299 115.442 115.700 0.068 0.000 2.549 628 S HA 0.867 5.337 4.470 -0.000 0.000 0.297 628 S C -0.151 174.455 174.600 0.009 0.000 1.115 628 S CA -0.530 57.701 58.200 0.051 0.000 1.059 628 S CB 1.107 64.351 63.200 0.073 0.000 1.046 628 S HN 0.581 nan 8.310 nan 0.000 0.506 629 c N 0.757 119.376 118.600 0.031 0.000 3.161 629 c HA 0.630 5.200 4.570 -0.000 0.000 0.330 629 c C 0.442 174.557 174.090 0.042 0.000 1.396 629 c CA -1.134 55.214 56.329 0.032 0.000 1.536 629 c CB 0.962 43.514 42.510 0.071 0.000 1.978 629 c HN 1.094 nan 8.230 nan 0.000 0.454 630 R N 0.398 120.926 120.500 0.047 0.000 2.474 630 R HA 0.278 4.618 4.340 -0.000 0.000 0.290 630 R C 1.249 177.603 176.300 0.091 0.000 0.918 630 R CA 1.928 58.072 56.100 0.073 0.000 1.130 630 R CB -0.550 29.788 30.300 0.063 0.000 0.881 630 R HN 1.423 nan 8.270 nan 0.000 0.416 631 G N 3.419 112.288 108.800 0.114 0.000 2.234 631 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 631 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 631 G C 0.437 175.420 174.900 0.139 0.000 0.997 631 G CA 0.242 45.418 45.100 0.126 0.000 0.623 631 G HN 0.698 nan 8.290 nan 0.000 0.514 632 D N 1.091 121.557 120.400 0.110 0.000 2.348 632 D HA 0.198 4.838 4.640 -0.000 0.000 0.211 632 D C 1.301 177.660 176.300 0.098 0.000 0.998 632 D CA 0.688 54.741 54.000 0.089 0.000 0.873 632 D CB 0.087 40.917 40.800 0.050 0.000 0.925 632 D HN 0.352 nan 8.370 nan 0.000 0.524 633 S N -0.202 115.573 115.700 0.126 0.000 2.810 633 S HA 0.199 4.669 4.470 -0.000 0.000 0.329 633 S C 1.583 176.225 174.600 0.071 0.000 1.231 633 S CA 0.953 59.242 58.200 0.149 0.000 1.042 633 S CB 0.554 63.889 63.200 0.225 0.000 0.756 633 S HN 0.511 nan 8.310 nan 0.000 0.504 634 G N 2.578 111.417 108.800 0.066 0.000 2.241 634 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 634 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 634 G C 0.445 175.405 174.900 0.101 0.000 0.998 634 G CA -0.057 45.075 45.100 0.053 0.000 0.621 634 G HN 1.198 nan 8.290 nan 0.000 0.519 635 G N 0.631 109.496 108.800 0.107 0.000 2.484 635 G HA2 0.581 4.541 3.960 -0.000 0.000 0.235 635 G HA3 0.581 4.541 3.960 -0.000 0.000 0.235 635 G C 0.512 175.492 174.900 0.133 0.000 1.282 635 G CA 0.841 46.006 45.100 0.108 0.000 0.857 635 G HN 1.625 nan 8.290 nan 0.000 0.571 636 A N 1.364 124.263 122.820 0.131 0.000 2.362 636 A HA 0.484 4.804 4.320 -0.000 0.000 0.276 636 A C -0.003 177.623 177.584 0.070 0.000 1.153 636 A CA -0.483 51.616 52.037 0.104 0.000 0.813 636 A CB 0.770 19.791 19.000 0.034 0.000 1.081 636 A HN 0.883 nan 8.150 nan 0.000 0.507 637 L N 5.293 126.553 121.223 0.061 0.000 2.295 637 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 637 L C 0.080 176.867 176.870 -0.139 0.000 1.079 637 L CA 0.019 54.800 54.840 -0.097 0.000 0.830 637 L CB 0.593 42.514 42.059 -0.231 0.000 1.200 637 L HN 0.593 nan 8.230 nan 0.000 0.438 638 V N 1.925 121.706 119.914 -0.222 0.000 2.713 638 V HA 0.664 4.783 4.120 -0.000 0.000 0.307 638 V C -0.372 175.495 176.094 -0.378 0.000 1.052 638 V CA -0.638 61.558 62.300 -0.174 0.000 0.967 638 V CB 1.453 33.264 31.823 -0.019 0.000 1.019 638 V HN 0.542 nan 8.190 nan 0.000 0.459 639 F N 1.905 121.671 119.950 -0.307 0.000 2.613 639 F HA 0.699 5.226 4.527 -0.000 0.000 0.314 639 F C -0.508 174.871 175.800 -0.701 0.000 1.075 639 F CA -0.923 56.815 58.000 -0.438 0.000 0.945 639 F CB 2.077 40.653 39.000 -0.707 0.000 1.310 639 F HN 0.563 nan 8.300 nan 0.000 0.467 640 L N 2.664 123.459 121.223 -0.713 0.000 2.257 640 L HA 0.410 4.749 4.340 -0.000 0.000 0.290 640 L C -0.295 176.088 176.870 -0.813 0.000 1.044 640 L CA -0.267 53.911 54.840 -1.103 0.000 0.810 640 L CB 0.425 41.574 42.059 -1.515 0.000 1.193 640 L HN 0.474 nan 8.230 nan 0.000 0.425 641 D N 2.589 122.602 120.400 -0.646 0.000 2.348 641 D HA -0.006 4.634 4.640 -0.000 0.000 0.259 641 D C 1.052 176.911 176.300 -0.734 0.000 1.296 641 D CA 0.540 53.947 54.000 -0.989 0.000 0.931 641 D CB 1.046 41.640 40.800 -0.344 0.000 1.067 641 D HN 0.723 nan 8.370 nan 0.000 0.503 642 S N 2.993 118.223 115.700 -0.784 0.000 2.515 642 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 642 S C 1.228 175.762 174.600 -0.110 0.000 0.987 642 S CA 0.357 58.380 58.200 -0.294 0.000 0.936 642 S CB 0.213 63.350 63.200 -0.106 0.000 0.766 642 S HN 0.417 nan 8.310 nan 0.000 0.528 643 E N 1.713 121.888 120.200 -0.043 0.000 2.127 643 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 643 E C 2.347 178.934 176.600 -0.021 0.000 0.964 643 E CA 1.659 58.073 56.400 0.024 0.000 0.832 643 E CB -0.634 29.134 29.700 0.113 0.000 0.790 643 E HN 0.837 nan 8.360 nan 0.000 0.465 644 T N -1.524 113.000 114.554 -0.050 0.000 3.043 644 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 644 T C 0.532 175.189 174.700 -0.070 0.000 1.094 644 T CA 0.494 62.566 62.100 -0.047 0.000 1.127 644 T CB -0.002 68.843 68.868 -0.038 0.000 0.905 644 T HN 0.148 nan 8.240 nan 0.000 0.490 645 E N 0.513 120.634 120.200 -0.132 0.000 2.553 645 E HA -0.136 4.214 4.350 -0.000 0.000 0.264 645 E C -0.741 175.778 176.600 -0.135 0.000 1.068 645 E CA 0.023 56.330 56.400 -0.156 0.000 0.774 645 E CB -0.616 29.033 29.700 -0.086 0.000 1.349 645 E HN 0.410 nan 8.360 nan 0.000 0.404 646 R N -0.379 120.031 120.500 -0.150 0.000 2.686 646 R HA 0.383 4.723 4.340 -0.000 0.000 0.286 646 R C -0.486 175.764 176.300 -0.083 0.000 0.969 646 R CA -0.617 55.460 56.100 -0.037 0.000 0.898 646 R CB 0.610 30.922 30.300 0.020 0.000 1.183 646 R HN -0.015 nan 8.270 nan 0.000 0.456 647 W N 3.107 124.394 121.300 -0.022 0.000 2.251 647 W HA 0.369 5.029 4.660 -0.001 0.000 0.329 647 W C 0.451 176.903 176.519 -0.110 0.000 1.234 647 W CA -0.020 57.259 57.345 -0.111 0.000 1.228 647 W CB 0.469 29.853 29.460 -0.127 0.000 1.135 647 W HN 0.465 nan 8.180 nan 0.000 0.576 648 F N 0.695 120.676 119.950 0.052 0.000 2.629 648 F HA 0.707 5.233 4.527 -0.001 0.000 0.316 648 F C -1.369 174.443 175.800 0.020 0.000 1.081 648 F CA -1.974 56.004 58.000 -0.036 0.000 0.954 648 F CB 0.547 39.538 39.000 -0.015 0.000 1.337 648 F HN 0.083 nan 8.300 nan 0.000 0.474 649 V N 2.591 122.602 119.914 0.161 0.000 2.364 649 V HA 0.606 4.726 4.120 -0.000 0.000 0.272 649 V C 0.477 176.767 176.094 0.327 0.000 1.036 649 V CA 0.552 62.916 62.300 0.107 0.000 0.880 649 V CB 0.568 32.408 31.823 0.028 0.000 0.991 649 V HN 1.144 nan 8.190 nan 0.000 0.460 650 G N 4.606 113.612 108.800 0.343 0.000 2.762 650 G HA2 0.530 4.490 3.960 -0.000 0.000 0.209 650 G HA3 0.530 4.490 3.960 -0.000 0.000 0.209 650 G C 0.469 175.544 174.900 0.292 0.000 1.134 650 G CA 0.446 45.760 45.100 0.356 0.000 0.781 650 G HN 1.160 nan 8.290 nan 0.000 0.528 651 G N -0.550 108.423 108.800 0.288 0.000 2.672 651 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 651 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 651 G C -1.672 173.384 174.900 0.260 0.000 1.375 651 G CA -0.754 44.505 45.100 0.266 0.000 0.890 651 G HN 0.092 nan 8.290 nan 0.000 0.476 652 I N 0.698 121.448 120.570 0.299 0.000 2.465 652 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 652 I C 0.050 176.331 176.117 0.272 0.000 1.014 652 I CA -1.060 60.388 61.300 0.248 0.000 1.093 652 I CB 2.403 40.497 38.000 0.157 0.000 1.267 652 I HN 0.127 nan 8.210 nan 0.000 0.431 653 V N 5.437 125.485 119.914 0.223 0.000 2.452 653 V HA -0.053 4.067 4.120 -0.000 0.000 0.286 653 V C 0.880 176.977 176.094 0.005 0.000 0.995 653 V CA 0.839 63.140 62.300 0.001 0.000 1.116 653 V CB 0.484 32.335 31.823 0.048 0.000 0.954 653 V HN 0.979 nan 8.190 nan 0.000 0.473 654 S N 5.600 121.199 115.700 -0.169 0.000 3.142 654 S HA 0.332 4.801 4.470 -0.000 0.000 0.223 654 S C 0.090 174.501 174.600 -0.315 0.000 0.939 654 S CA 0.057 58.250 58.200 -0.012 0.000 0.826 654 S CB 0.527 63.796 63.200 0.116 0.000 0.823 654 S HN 0.864 nan 8.310 nan 0.000 0.612 655 W N -0.086 120.777 121.300 -0.729 0.000 2.923 655 W HA 0.651 5.311 4.660 -0.000 0.000 0.373 655 W C -0.341 175.831 176.519 -0.579 0.000 1.205 655 W CA -0.399 56.422 57.345 -0.873 0.000 1.180 655 W CB 0.268 28.794 29.460 -1.557 0.000 1.477 655 W HN 0.590 nan 8.180 nan 0.000 0.581 656 G N 0.513 109.099 108.800 -0.356 0.000 2.341 656 G HA2 0.445 4.405 3.960 -0.000 0.000 0.299 656 G HA3 0.445 4.405 3.960 -0.000 0.000 0.299 656 G C -1.013 173.926 174.900 0.064 0.000 1.274 656 G CA -0.113 44.743 45.100 -0.407 0.000 0.853 656 G HN 1.065 nan 8.290 nan 0.000 0.493 657 S N -0.590 115.222 115.700 0.187 0.000 2.584 657 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 657 S C 1.739 176.438 174.600 0.164 0.000 1.346 657 S CA 0.567 58.961 58.200 0.323 0.000 1.018 657 S CB 1.118 64.469 63.200 0.253 0.000 0.899 657 S HN 0.805 nan 8.310 nan 0.000 0.542 658 M N 1.588 121.290 119.600 0.169 0.000 2.108 658 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 658 M C 0.022 176.346 176.300 0.040 0.000 1.066 658 M CA 1.424 56.775 55.300 0.086 0.000 1.107 658 M CB -0.394 32.244 32.600 0.064 0.000 1.356 658 M HN 0.662 nan 8.290 nan 0.000 0.406 659 N N 0.610 119.326 118.700 0.026 0.000 2.458 659 N HA 0.094 4.834 4.740 -0.000 0.000 0.270 659 N C -1.021 174.463 175.510 -0.042 0.000 1.102 659 N CA -0.082 52.964 53.050 -0.007 0.000 0.967 659 N CB 0.995 39.472 38.487 -0.018 0.000 1.078 659 N HN 0.295 nan 8.380 nan 0.000 0.471 660 c N 1.421 120.000 118.600 -0.036 0.000 2.601 660 c HA 0.438 5.008 4.570 -0.000 0.000 0.409 660 c C 1.562 175.448 174.090 -0.341 0.000 1.293 660 c CA 0.797 57.071 56.329 -0.091 0.000 2.101 660 c CB -0.953 41.582 42.510 0.042 0.000 2.639 660 c HN 0.973 nan 8.230 nan 0.000 0.592 661 G N 4.370 112.842 108.800 -0.547 0.000 2.198 661 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 661 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 661 G C -0.045 174.530 174.900 -0.541 0.000 1.025 661 G CA 0.598 45.126 45.100 -0.953 0.000 0.769 661 G HN 0.954 nan 8.290 nan 0.000 0.507 662 E N 0.385 120.390 120.200 -0.324 0.000 2.316 662 E HA 0.547 4.897 4.350 -0.000 0.000 0.275 662 E C 1.038 177.489 176.600 -0.248 0.000 1.029 662 E CA -0.047 56.218 56.400 -0.225 0.000 0.871 662 E CB 0.505 30.110 29.700 -0.158 0.000 1.022 662 E HN 0.731 nan 8.360 nan 0.000 0.418 663 A N 3.107 125.805 122.820 -0.203 0.000 2.520 663 A HA 0.381 4.701 4.320 -0.000 0.000 0.245 663 A C 1.186 178.598 177.584 -0.285 0.000 1.072 663 A CA 0.620 52.534 52.037 -0.205 0.000 0.761 663 A CB -0.190 18.732 19.000 -0.131 0.000 1.004 663 A HN 0.974 nan 8.150 nan 0.000 0.499 664 G N 1.124 109.681 108.800 -0.406 0.000 2.184 664 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 664 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 664 G C 0.081 174.439 174.900 -0.903 0.000 0.975 664 G CA 0.541 45.289 45.100 -0.588 0.000 0.642 664 G HN 0.880 nan 8.290 nan 0.000 0.536 665 Q N 0.349 119.679 119.800 -0.784 0.000 2.571 665 Q HA 0.438 4.778 4.340 -0.000 0.000 0.243 665 Q C -0.328 175.372 176.000 -0.499 0.000 1.055 665 Q CA -0.555 54.824 55.803 -0.706 0.000 0.815 665 Q CB 0.369 28.865 28.738 -0.403 0.000 1.151 665 Q HN 0.552 nan 8.270 nan 0.000 0.519 666 Y N -0.186 120.043 120.300 -0.118 0.000 2.457 666 Y HA 0.284 4.833 4.550 -0.000 0.000 0.341 666 Y C 1.650 177.504 175.900 -0.076 0.000 1.240 666 Y CA -0.211 57.856 58.100 -0.054 0.000 1.437 666 Y CB 0.455 38.893 38.460 -0.037 0.000 1.328 666 Y HN 0.494 nan 8.280 nan 0.000 0.588 667 G N 0.965 109.803 108.800 0.065 0.000 2.441 667 G HA2 0.373 4.333 3.960 -0.000 0.000 0.243 667 G HA3 0.373 4.333 3.960 -0.000 0.000 0.243 667 G C -0.987 173.760 174.900 -0.255 0.000 1.281 667 G CA -0.510 44.495 45.100 -0.158 0.000 0.854 667 G HN 0.475 nan 8.290 nan 0.000 0.560 668 V N 2.657 122.105 119.914 -0.776 0.000 2.448 668 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 668 V C -0.985 174.715 176.094 -0.658 0.000 1.025 668 V CA -0.768 61.084 62.300 -0.746 0.000 0.859 668 V CB 0.832 31.720 31.823 -1.558 0.000 0.988 668 V HN 0.617 nan 8.190 nan 0.000 0.431 669 Y N 0.935 121.152 120.300 -0.140 0.000 2.429 669 Y HA 0.502 5.052 4.550 -0.000 0.000 0.342 669 Y C 0.931 176.882 175.900 0.084 0.000 1.004 669 Y CA -0.952 57.147 58.100 -0.003 0.000 1.075 669 Y CB 1.688 40.175 38.460 0.045 0.000 1.214 669 Y HN 0.551 nan 8.280 nan 0.000 0.455 670 T N 2.916 117.619 114.554 0.249 0.000 2.902 670 T HA 0.017 4.367 4.350 -0.000 0.000 0.301 670 T C 0.156 175.015 174.700 0.266 0.000 1.012 670 T CA -0.315 61.921 62.100 0.228 0.000 1.151 670 T CB 0.097 69.037 68.868 0.119 0.000 0.946 670 T HN 0.378 nan 8.240 nan 0.000 0.542 671 K N 4.023 124.602 120.400 0.298 0.000 2.171 671 K HA 0.186 4.506 4.320 -0.000 0.000 0.274 671 K C 1.086 177.877 176.600 0.320 0.000 1.110 671 K CA -0.322 56.122 56.287 0.262 0.000 0.952 671 K CB -0.042 32.577 32.500 0.198 0.000 1.309 671 K HN 0.393 nan 8.250 nan 0.000 0.414 672 V N 4.859 124.944 119.914 0.285 0.000 2.392 672 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 672 V C 1.996 178.257 176.094 0.279 0.000 1.059 672 V CA 1.736 64.221 62.300 0.309 0.000 1.051 672 V CB -0.425 31.545 31.823 0.244 0.000 0.658 672 V HN 0.789 nan 8.190 nan 0.000 0.455 673 I N 0.447 121.122 120.570 0.176 0.000 2.454 673 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 673 I C 2.087 178.230 176.117 0.044 0.000 1.156 673 I CA 1.300 62.656 61.300 0.094 0.000 1.433 673 I CB -0.157 37.865 38.000 0.037 0.000 1.082 673 I HN 0.365 nan 8.210 nan 0.000 0.432 674 N N -0.042 118.655 118.700 -0.005 0.000 2.381 674 N HA -0.161 4.579 4.740 -0.000 0.000 0.182 674 N C 0.696 175.984 175.510 -0.369 0.000 1.025 674 N CA 1.257 54.162 53.050 -0.243 0.000 0.888 674 N CB -0.195 38.032 38.487 -0.434 0.000 0.965 674 N HN 0.494 nan 8.380 nan 0.000 0.438 675 Y N -0.533 119.831 120.300 0.107 0.000 2.555 675 Y HA 0.287 4.837 4.550 -0.000 0.000 0.259 675 Y C 1.508 177.558 175.900 0.249 0.000 1.179 675 Y CA -0.535 57.681 58.100 0.192 0.000 1.230 675 Y CB 0.304 38.865 38.460 0.168 0.000 1.146 675 Y HN -0.069 nan 8.280 nan 0.000 0.526 676 I N 1.365 122.076 120.570 0.236 0.000 2.163 676 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 676 I C -0.475 175.733 176.117 0.151 0.000 1.085 676 I CA 1.421 62.822 61.300 0.168 0.000 1.347 676 I CB -1.967 36.085 38.000 0.086 0.000 1.044 676 I HN 0.141 nan 8.210 nan 0.000 0.408 677 P HA -0.199 nan 4.420 nan 0.000 0.215 677 P C 1.723 179.123 177.300 0.166 0.000 1.153 677 P CA 1.396 64.568 63.100 0.119 0.000 0.853 677 P CB -0.228 31.537 31.700 0.108 0.000 0.788 678 W N 0.474 121.833 121.300 0.099 0.000 2.355 678 W HA -0.165 4.495 4.660 0.000 0.000 0.309 678 W C 2.021 178.565 176.519 0.042 0.000 1.206 678 W CA 1.425 58.840 57.345 0.117 0.000 1.284 678 W CB -0.915 28.721 29.460 0.294 0.000 1.145 678 W HN -0.217 nan 8.180 nan 0.000 0.502 679 I N 0.703 121.405 120.570 0.219 0.000 2.127 679 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 679 I C 2.313 178.277 176.117 -0.254 0.000 1.075 679 I CA 2.089 63.346 61.300 -0.073 0.000 1.334 679 I CB -0.717 37.362 38.000 0.132 0.000 1.040 679 I HN 0.062 nan 8.210 nan 0.000 0.405 680 E N 0.356 120.486 120.200 -0.116 0.000 2.153 680 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 680 E C 1.876 178.354 176.600 -0.203 0.000 0.988 680 E CA 1.235 57.550 56.400 -0.142 0.000 0.811 680 E CB -0.383 29.287 29.700 -0.051 0.000 0.746 680 E HN 0.548 nan 8.360 nan 0.000 0.466 681 N N 0.878 119.458 118.700 -0.200 0.000 2.069 681 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 681 N C 1.955 177.283 175.510 -0.304 0.000 1.031 681 N CA 0.919 53.840 53.050 -0.214 0.000 0.852 681 N CB 0.031 38.414 38.487 -0.174 0.000 1.018 681 N HN 0.076 nan 8.380 nan 0.000 0.423 682 I N 0.749 121.015 120.570 -0.508 0.000 2.233 682 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 682 I C 2.147 177.956 176.117 -0.514 0.000 1.093 682 I CA 0.730 61.681 61.300 -0.582 0.000 1.380 682 I CB -0.125 37.212 38.000 -1.106 0.000 1.067 682 I HN 0.210 nan 8.210 nan 0.000 0.413 683 I N 0.558 120.670 120.570 -0.763 0.000 2.286 683 I HA -0.293 3.876 4.170 -0.000 0.000 0.248 683 I C 2.736 178.650 176.117 -0.338 0.000 1.115 683 I CA 1.753 62.542 61.300 -0.851 0.000 1.392 683 I CB -0.343 37.061 38.000 -0.993 0.000 1.065 683 I HN 0.333 nan 8.210 nan 0.000 0.418 684 S N -0.422 115.111 115.700 -0.277 0.000 2.406 684 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 684 S C 1.637 176.144 174.600 -0.155 0.000 1.020 684 S CA 1.348 59.441 58.200 -0.178 0.000 0.965 684 S CB -0.217 62.892 63.200 -0.153 0.000 0.798 684 S HN 0.369 nan 8.310 nan 0.000 0.488 685 D N -0.255 120.024 120.400 -0.202 0.000 2.348 685 D HA 0.318 4.958 4.640 -0.000 0.000 0.211 685 D C -0.217 175.737 176.300 -0.576 0.000 0.998 685 D CA 0.200 53.972 54.000 -0.381 0.000 0.873 685 D CB 0.175 40.687 40.800 -0.480 0.000 0.925 685 D HN 0.409 nan 8.370 nan 0.000 0.524 686 F N 0.000 119.959 119.950 0.015 0.000 2.286 686 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 686 F CA 0.000 58.088 58.000 0.146 0.000 1.383 686 F CB 0.000 39.150 39.000 0.250 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574