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 2poc_1_A DATA FIRST_RESID 348 DATA SEQUENCE GPYKHFMQKE IFEQPDSAFN TMRGRIDFEN CVVTLGGLKS WLSTIRRCRR DATA SEQUENCE IIMIACGTSY HSCLATRSIF EELTEIPVSV ELASDFLDRR SPVFRDDTCV DATA SEQUENCE FVSQSGETAD SILALQYCLE RGALTVGIVN SVGSSMSRQT HCGVHINAGP DATA SEQUENCE EIGVASTKAY TSQYIALVMF ALSLSNDSIS RKGRHEEIIK GLQKIPEQIK DATA SEQUENCE QVLKLENKIK DLCNSSLNDQ KSLLLLGRGY QFATALEGAL KIKEISYMHS DATA SEQUENCE EGVLAGELXX XXXXXXXXXL PIIAFATRDS LFPKVMSAIE QVTARDGRPI DATA SEQUENCE VICNEGDAII SXXXVHTTLE VPETVDCLQG LLNVIPLQLI SYWLAVNRGI DATA SEQUENCE DVD 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 348 G HA2 0.000 nan 3.960 nan 0.000 0.244 348 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 348 G C 0.000 174.798 174.900 -0.169 0.000 0.946 348 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 349 P HA 0.101 nan 4.420 nan 0.000 0.231 349 P C -0.604 176.417 177.300 -0.465 0.000 1.158 349 P CA 0.635 63.460 63.100 -0.458 0.000 0.763 349 P CB -0.163 31.160 31.700 -0.629 0.000 0.805 350 Y N 0.505 120.724 120.300 -0.134 0.000 2.327 350 Y HA 0.206 4.756 4.550 -0.000 0.000 0.336 350 Y C 1.908 177.702 175.900 -0.177 0.000 1.035 350 Y CA -0.747 57.260 58.100 -0.156 0.000 1.165 350 Y CB 0.876 39.247 38.460 -0.147 0.000 1.181 350 Y HN -0.238 nan 8.280 nan 0.000 0.494 351 K N 1.510 121.907 120.400 -0.005 0.000 2.044 351 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 351 K C -0.330 175.994 176.600 -0.459 0.000 1.049 351 K CA 1.610 57.777 56.287 -0.200 0.000 0.927 351 K CB -0.191 32.262 32.500 -0.078 0.000 0.713 351 K HN 0.705 nan 8.250 nan 0.000 0.443 352 H N -3.002 116.045 119.070 -0.038 0.000 2.928 352 H HA 0.181 4.736 4.556 -0.000 0.000 0.371 352 H C 0.099 175.349 175.328 -0.130 0.000 1.186 352 H CA -0.849 55.144 56.048 -0.092 0.000 1.134 352 H CB 1.143 30.938 29.762 0.055 0.000 1.824 352 H HN -0.198 nan 8.280 nan 0.000 0.554 353 F N 0.393 120.398 119.950 0.092 0.000 2.161 353 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 353 F C 2.578 178.335 175.800 -0.072 0.000 1.089 353 F CA 1.475 59.474 58.000 -0.002 0.000 1.282 353 F CB -0.282 38.726 39.000 0.014 0.000 1.010 353 F HN 0.575 nan 8.300 nan 0.000 0.485 354 M N -0.351 119.325 119.600 0.127 0.000 2.117 354 M HA -0.261 4.219 4.480 -0.000 0.000 0.262 354 M C 2.371 178.532 176.300 -0.233 0.000 1.065 354 M CA 1.718 56.996 55.300 -0.035 0.000 1.114 354 M CB -0.341 32.247 32.600 -0.020 0.000 1.361 354 M HN 0.229 nan 8.290 nan 0.000 0.408 355 Q N 0.450 119.982 119.800 -0.447 0.000 2.050 355 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 355 Q C 2.077 177.859 176.000 -0.364 0.000 0.980 355 Q CA 1.975 57.452 55.803 -0.543 0.000 0.840 355 Q CB -0.161 28.207 28.738 -0.617 0.000 0.898 355 Q HN 0.519 nan 8.270 nan 0.000 0.424 356 K N 0.361 120.449 120.400 -0.520 0.000 2.044 356 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 356 K C 1.758 178.130 176.600 -0.380 0.000 1.049 356 K CA 1.965 57.732 56.287 -0.866 0.000 0.927 356 K CB -0.020 32.248 32.500 -0.388 0.000 0.713 356 K HN 0.263 nan 8.250 nan 0.000 0.443 357 E N 0.282 120.384 120.200 -0.162 0.000 2.150 357 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 357 E C 2.032 178.591 176.600 -0.068 0.000 0.985 357 E CA 1.062 57.416 56.400 -0.077 0.000 0.814 357 E CB -0.031 29.650 29.700 -0.031 0.000 0.752 357 E HN 0.351 nan 8.360 nan 0.000 0.466 358 I N 0.079 120.598 120.570 -0.086 0.000 2.179 358 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 358 I C 1.773 177.815 176.117 -0.124 0.000 1.088 358 I CA 1.173 62.416 61.300 -0.095 0.000 1.357 358 I CB -0.178 37.753 38.000 -0.115 0.000 1.051 358 I HN 0.063 nan 8.210 nan 0.000 0.409 359 F N 0.782 120.629 119.950 -0.172 0.000 2.502 359 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 359 F C 2.425 178.190 175.800 -0.058 0.000 1.111 359 F CA 1.053 59.001 58.000 -0.087 0.000 1.445 359 F CB -0.302 38.669 39.000 -0.048 0.000 1.081 359 F HN 0.137 nan 8.300 nan 0.000 0.558 360 E N 0.140 120.362 120.200 0.035 0.000 2.418 360 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 360 E C 1.774 178.389 176.600 0.025 0.000 1.026 360 E CA 0.432 56.851 56.400 0.031 0.000 0.862 360 E CB -0.031 29.670 29.700 0.001 0.000 0.799 360 E HN 0.512 nan 8.360 nan 0.000 0.518 361 Q N -0.018 119.780 119.800 -0.003 0.000 2.170 361 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 361 Q C -0.816 175.192 176.000 0.013 0.000 0.976 361 Q CA 1.482 57.283 55.803 -0.004 0.000 0.858 361 Q CB -0.539 28.181 28.738 -0.030 0.000 0.907 361 Q HN 0.398 nan 8.270 nan 0.000 0.433 362 P HA -0.157 nan 4.420 nan 0.000 0.216 362 P C 0.412 177.754 177.300 0.070 0.000 1.150 362 P CA 1.289 64.408 63.100 0.031 0.000 0.837 362 P CB 0.054 31.765 31.700 0.018 0.000 0.786 363 D N -1.226 119.210 120.400 0.060 0.000 2.137 363 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 363 D C 2.121 178.497 176.300 0.128 0.000 0.970 363 D CA 1.588 55.635 54.000 0.079 0.000 0.837 363 D CB -0.600 40.230 40.800 0.050 0.000 0.981 363 D HN 0.208 nan 8.370 nan 0.000 0.475 364 S N 0.863 116.613 115.700 0.085 0.000 2.383 364 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 364 S C 2.192 176.841 174.600 0.083 0.000 1.026 364 S CA 1.025 59.271 58.200 0.076 0.000 0.981 364 S CB -0.222 63.005 63.200 0.045 0.000 0.818 364 S HN 0.211 nan 8.310 nan 0.000 0.472 365 A N 1.325 124.191 122.820 0.078 0.000 1.902 365 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 365 A C 1.961 179.609 177.584 0.107 0.000 1.181 365 A CA 1.370 53.443 52.037 0.060 0.000 0.623 365 A CB -1.130 17.888 19.000 0.030 0.000 0.818 365 A HN 0.545 nan 8.150 nan 0.000 0.443 366 F N 1.336 121.297 119.950 0.017 0.000 2.102 366 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 366 F C 2.099 177.930 175.800 0.051 0.000 1.105 366 F CA 2.047 60.072 58.000 0.041 0.000 1.239 366 F CB -0.148 38.870 39.000 0.030 0.000 0.991 366 F HN 0.207 nan 8.300 nan 0.000 0.474 367 N N -0.280 118.566 118.700 0.243 0.000 2.166 367 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 367 N C 1.802 177.334 175.510 0.036 0.000 1.019 367 N CA 1.866 55.005 53.050 0.147 0.000 0.856 367 N CB -0.890 37.682 38.487 0.142 0.000 0.993 367 N HN 0.279 nan 8.380 nan 0.000 0.426 368 T N 1.222 115.793 114.554 0.028 0.000 2.788 368 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 368 T C 1.900 176.577 174.700 -0.038 0.000 1.044 368 T CA 0.983 63.084 62.100 0.003 0.000 1.139 368 T CB -0.060 68.814 68.868 0.011 0.000 0.867 368 T HN 0.258 nan 8.240 nan 0.000 0.454 369 M N 0.215 119.766 119.600 -0.081 0.000 2.506 369 M HA 0.112 4.592 4.480 -0.000 0.000 0.260 369 M C 1.136 177.320 176.300 -0.194 0.000 1.104 369 M CA 0.245 55.468 55.300 -0.127 0.000 1.112 369 M CB -0.070 32.480 32.600 -0.083 0.000 1.401 369 M HN -0.010 nan 8.290 nan 0.000 0.473 370 R N 1.413 121.784 120.500 -0.215 0.000 2.502 370 R HA 0.054 4.394 4.340 -0.000 0.000 0.292 370 R C 0.880 177.117 176.300 -0.105 0.000 0.998 370 R CA 1.165 57.146 56.100 -0.198 0.000 1.056 370 R CB 0.012 30.266 30.300 -0.076 0.000 0.939 370 R HN 0.535 nan 8.270 nan 0.000 0.411 371 G N 3.839 112.580 108.800 -0.099 0.000 2.184 371 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 371 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 371 G C 0.759 175.606 174.900 -0.088 0.000 0.975 371 G CA 0.664 45.724 45.100 -0.066 0.000 0.642 371 G HN 0.709 nan 8.290 nan 0.000 0.536 372 R N -0.859 119.561 120.500 -0.133 0.000 2.394 372 R HA 0.463 4.803 4.340 -0.000 0.000 0.220 372 R C 0.637 176.815 176.300 -0.205 0.000 0.887 372 R CA 0.267 56.288 56.100 -0.132 0.000 1.034 372 R CB 0.767 31.005 30.300 -0.104 0.000 1.179 372 R HN 0.442 nan 8.270 nan 0.000 0.561 373 I N 1.132 121.495 120.570 -0.345 0.000 2.447 373 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 373 I C -1.071 174.651 176.117 -0.659 0.000 1.023 373 I CA -1.006 59.954 61.300 -0.566 0.000 1.083 373 I CB 2.037 39.478 38.000 -0.931 0.000 1.245 373 I HN -0.141 nan 8.210 nan 0.000 0.434 374 D N 5.937 126.084 120.400 -0.421 0.000 2.380 374 D HA 0.202 4.842 4.640 -0.000 0.000 0.230 374 D C 0.433 176.577 176.300 -0.259 0.000 1.154 374 D CA -0.161 53.680 54.000 -0.265 0.000 0.859 374 D CB 0.661 41.392 40.800 -0.116 0.000 1.045 374 D HN 0.283 nan 8.370 nan 0.000 0.495 375 F N 2.089 122.032 119.950 -0.012 0.000 2.456 375 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 375 F C 2.081 177.883 175.800 0.004 0.000 1.104 375 F CA 0.406 58.401 58.000 -0.008 0.000 1.435 375 F CB 0.063 39.057 39.000 -0.010 0.000 1.078 375 F HN 0.339 nan 8.300 nan 0.000 0.546 376 E N 0.119 120.413 120.200 0.158 0.000 2.051 376 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 376 E C 1.712 178.348 176.600 0.061 0.000 0.979 376 E CA 1.011 57.470 56.400 0.099 0.000 0.803 376 E CB -0.356 29.391 29.700 0.078 0.000 0.761 376 E HN 0.205 nan 8.360 nan 0.000 0.451 377 N N -0.474 118.247 118.700 0.035 0.000 2.412 377 N HA -0.013 4.726 4.740 -0.000 0.000 0.184 377 N C -0.288 175.235 175.510 0.022 0.000 1.101 377 N CA 0.408 53.470 53.050 0.020 0.000 0.881 377 N CB 0.221 38.711 38.487 0.005 0.000 0.969 377 N HN 0.037 nan 8.380 nan 0.000 0.459 378 C N 1.154 120.469 119.300 0.025 0.000 4.234 378 C HA -0.120 4.340 4.460 -0.000 0.000 0.308 378 C C -0.079 174.938 174.990 0.045 0.000 1.286 378 C CA -0.355 58.689 59.018 0.043 0.000 2.102 378 C CB -2.683 25.110 27.740 0.088 0.000 1.311 378 C HN 0.047 nan 8.230 nan 0.000 0.689 379 V N 1.216 121.117 119.914 -0.022 0.000 2.531 379 V HA 0.627 4.747 4.120 -0.000 0.000 0.301 379 V C 0.075 176.133 176.094 -0.061 0.000 1.034 379 V CA -0.514 61.778 62.300 -0.012 0.000 0.865 379 V CB 2.101 33.908 31.823 -0.027 0.000 0.995 379 V HN 0.265 nan 8.190 nan 0.000 0.424 380 V N 3.847 123.757 119.914 -0.006 0.000 2.398 380 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 380 V C 0.173 176.256 176.094 -0.018 0.000 1.026 380 V CA -0.177 62.096 62.300 -0.046 0.000 0.868 380 V CB 1.945 33.751 31.823 -0.027 0.000 0.982 380 V HN 0.952 nan 8.190 nan 0.000 0.443 381 T N 6.643 121.172 114.554 -0.043 0.000 2.864 381 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 381 T C -0.488 174.199 174.700 -0.021 0.000 1.011 381 T CA -0.260 61.827 62.100 -0.020 0.000 0.975 381 T CB 0.618 69.470 68.868 -0.026 0.000 0.962 381 T HN 0.355 nan 8.240 nan 0.000 0.448 382 L N 2.942 124.164 121.223 -0.002 0.000 2.277 382 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 382 L C 1.696 178.564 176.870 -0.003 0.000 1.028 382 L CA -0.679 54.152 54.840 -0.015 0.000 0.835 382 L CB 1.095 43.139 42.059 -0.025 0.000 1.215 382 L HN 0.849 nan 8.230 nan 0.000 0.425 383 G N 2.291 111.090 108.800 -0.003 0.000 2.442 383 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 383 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 383 G C 1.414 176.331 174.900 0.029 0.000 1.141 383 G CA 0.895 46.005 45.100 0.017 0.000 0.763 383 G HN 0.805 nan 8.290 nan 0.000 0.554 384 G N 0.332 109.126 108.800 -0.011 0.000 2.470 384 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.220 384 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.220 384 G C 1.577 176.475 174.900 -0.003 0.000 1.121 384 G CA 0.653 45.732 45.100 -0.036 0.000 0.766 384 G HN 0.458 nan 8.290 nan 0.000 0.553 385 L N -0.697 120.536 121.223 0.016 0.000 2.609 385 L HA 0.219 4.559 4.340 -0.000 0.000 0.230 385 L C 2.364 179.373 176.870 0.232 0.000 1.087 385 L CA 0.121 55.008 54.840 0.077 0.000 0.874 385 L CB -0.099 41.933 42.059 -0.044 0.000 1.114 385 L HN 0.166 nan 8.230 nan 0.000 0.488 386 K N 1.585 122.080 120.400 0.157 0.000 2.056 386 K HA -0.342 3.978 4.320 -0.000 0.000 0.225 386 K C 1.849 178.516 176.600 0.113 0.000 1.053 386 K CA 2.688 59.044 56.287 0.115 0.000 0.966 386 K CB -0.252 32.295 32.500 0.079 0.000 0.735 386 K HN 0.368 nan 8.250 nan 0.000 0.455 387 S N -2.030 113.733 115.700 0.104 0.000 2.577 387 S HA 0.045 4.515 4.470 -0.000 0.000 0.219 387 S C 0.858 175.361 174.600 -0.162 0.000 0.962 387 S CA -0.418 57.745 58.200 -0.061 0.000 0.921 387 S CB -0.213 62.889 63.200 -0.162 0.000 0.789 387 S HN 0.533 nan 8.310 nan 0.000 0.497 388 W N 0.601 121.911 121.300 0.017 0.000 3.058 388 W HA 0.511 5.171 4.660 -0.000 0.000 0.306 388 W C 1.524 178.076 176.519 0.054 0.000 1.188 388 W CA -0.553 56.807 57.345 0.026 0.000 1.651 388 W CB 0.040 29.511 29.460 0.020 0.000 1.051 388 W HN 0.216 nan 8.180 nan 0.000 0.592 389 L N 0.438 121.823 121.223 0.271 0.000 2.046 389 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 389 L C 2.651 179.620 176.870 0.165 0.000 1.077 389 L CA 1.916 56.893 54.840 0.229 0.000 0.747 389 L CB -0.972 41.197 42.059 0.184 0.000 0.896 389 L HN 0.002 nan 8.230 nan 0.000 0.432 390 S N -1.754 114.009 115.700 0.105 0.000 2.399 390 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 390 S C 1.901 176.547 174.600 0.077 0.000 1.022 390 S CA 1.593 59.833 58.200 0.068 0.000 0.983 390 S CB -0.706 62.510 63.200 0.026 0.000 0.803 390 S HN 0.354 nan 8.310 nan 0.000 0.480 391 T N 2.908 117.520 114.554 0.098 0.000 2.770 391 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 391 T C 1.766 176.552 174.700 0.143 0.000 1.039 391 T CA 1.366 63.531 62.100 0.108 0.000 1.142 391 T CB -0.505 68.440 68.868 0.127 0.000 0.868 391 T HN 0.392 nan 8.240 nan 0.000 0.435 392 I N 1.022 121.713 120.570 0.202 0.000 2.194 392 I HA -0.218 3.952 4.170 -0.000 0.000 0.246 392 I C 2.646 178.844 176.117 0.135 0.000 1.093 392 I CA 1.384 62.801 61.300 0.196 0.000 1.355 392 I CB -0.416 37.759 38.000 0.293 0.000 1.046 392 I HN 0.126 nan 8.210 nan 0.000 0.413 393 R N 0.167 120.739 120.500 0.119 0.000 2.241 393 R HA -0.107 4.233 4.340 -0.000 0.000 0.224 393 R C 2.085 178.421 176.300 0.060 0.000 1.101 393 R CA 0.737 56.885 56.100 0.080 0.000 0.995 393 R CB -0.263 30.078 30.300 0.068 0.000 0.870 393 R HN 0.338 nan 8.270 nan 0.000 0.463 394 R N 0.916 121.454 120.500 0.063 0.000 2.393 394 R HA 0.056 4.396 4.340 -0.000 0.000 0.244 394 R C 0.438 176.767 176.300 0.048 0.000 0.920 394 R CA -0.181 55.947 56.100 0.047 0.000 1.076 394 R CB 0.157 30.481 30.300 0.040 0.000 1.119 394 R HN 0.248 nan 8.270 nan 0.000 0.524 395 C N -1.118 118.217 119.300 0.058 0.000 2.639 395 C HA 0.260 4.720 4.460 -0.000 0.000 0.360 395 C C 1.883 176.900 174.990 0.046 0.000 1.351 395 C CA -0.758 58.296 59.018 0.059 0.000 2.408 395 C CB 0.917 28.699 27.740 0.070 0.000 2.517 395 C HN 0.493 nan 8.230 nan 0.000 0.696 396 R N 0.979 121.509 120.500 0.049 0.000 2.075 396 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 396 R C 0.907 177.228 176.300 0.035 0.000 1.126 396 R CA 1.563 57.688 56.100 0.041 0.000 0.963 396 R CB 0.052 30.382 30.300 0.050 0.000 0.858 396 R HN 0.939 nan 8.270 nan 0.000 0.435 397 R N -1.216 119.307 120.500 0.039 0.000 2.712 397 R HA 0.283 4.623 4.340 -0.000 0.000 0.272 397 R C -1.605 174.695 176.300 0.001 0.000 1.032 397 R CA -0.807 55.304 56.100 0.018 0.000 0.874 397 R CB 0.685 31.002 30.300 0.028 0.000 1.256 397 R HN -0.020 nan 8.270 nan 0.000 0.468 398 I N 2.369 122.910 120.570 -0.048 0.000 2.377 398 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 398 I C -0.336 175.698 176.117 -0.139 0.000 0.987 398 I CA -1.001 60.233 61.300 -0.109 0.000 1.185 398 I CB 1.804 39.683 38.000 -0.201 0.000 1.341 398 I HN 0.407 nan 8.210 nan 0.000 0.455 399 I N 6.766 127.239 120.570 -0.162 0.000 2.389 399 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 399 I C -0.427 175.486 176.117 -0.340 0.000 0.999 399 I CA -0.498 60.678 61.300 -0.206 0.000 1.129 399 I CB 1.402 39.298 38.000 -0.173 0.000 1.288 399 I HN 0.400 nan 8.210 nan 0.000 0.444 400 M N 7.111 126.514 119.600 -0.328 0.000 2.209 400 M HA 0.557 5.037 4.480 -0.000 0.000 0.355 400 M C -0.726 175.357 176.300 -0.362 0.000 1.171 400 M CA -0.142 54.939 55.300 -0.366 0.000 1.069 400 M CB 1.527 33.941 32.600 -0.309 0.000 1.622 400 M HN 0.422 nan 8.290 nan 0.000 0.459 401 I N 2.576 122.859 120.570 -0.478 0.000 2.499 401 I HA 0.853 5.023 4.170 -0.000 0.000 0.288 401 I C -0.546 175.458 176.117 -0.188 0.000 1.048 401 I CA -0.428 60.613 61.300 -0.432 0.000 1.062 401 I CB 1.946 39.463 38.000 -0.806 0.000 1.238 401 I HN 0.874 nan 8.210 nan 0.000 0.426 402 A N 4.490 127.294 122.820 -0.027 0.000 2.540 402 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 402 A C -1.717 175.901 177.584 0.056 0.000 1.083 402 A CA -0.508 51.560 52.037 0.051 0.000 0.650 402 A CB 1.394 20.434 19.000 0.067 0.000 1.292 402 A HN 0.656 nan 8.150 nan 0.000 0.435 403 C N -0.224 119.098 119.300 0.037 0.000 2.614 403 C HA 0.905 5.365 4.460 -0.000 0.000 0.320 403 C C 1.438 176.413 174.990 -0.025 0.000 1.200 403 C CA 0.550 59.553 59.018 -0.026 0.000 1.700 403 C CB 0.696 28.421 27.740 -0.024 0.000 2.275 403 C HN 2.581 nan 8.230 nan 0.000 0.492 404 G N 2.281 111.019 108.800 -0.103 0.000 2.634 404 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.309 404 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.309 404 G C 0.938 175.684 174.900 -0.257 0.000 1.265 404 G CA 0.934 45.942 45.100 -0.153 0.000 0.998 404 G HN 0.789 nan 8.290 nan 0.000 0.551 405 T N 0.800 115.291 114.554 -0.106 0.000 2.881 405 T HA 0.006 4.356 4.350 -0.000 0.000 0.270 405 T C 2.747 177.532 174.700 0.143 0.000 1.068 405 T CA 2.082 64.191 62.100 0.015 0.000 1.131 405 T CB -0.314 68.615 68.868 0.100 0.000 0.871 405 T HN 0.467 nan 8.240 nan 0.000 0.479 406 S N 0.247 116.001 115.700 0.091 0.000 2.387 406 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 406 S C 1.657 176.314 174.600 0.094 0.000 1.026 406 S CA 0.592 58.856 58.200 0.107 0.000 0.972 406 S CB -0.377 62.869 63.200 0.076 0.000 0.814 406 S HN 0.672 nan 8.310 nan 0.000 0.477 407 Y N 2.215 122.469 120.300 -0.077 0.000 2.181 407 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 407 Y C 2.036 177.953 175.900 0.027 0.000 1.146 407 Y CA 1.875 59.929 58.100 -0.077 0.000 1.164 407 Y CB -0.726 37.653 38.460 -0.136 0.000 0.982 407 Y HN 0.439 nan 8.280 nan 0.000 0.515 408 H N -0.981 118.109 119.070 0.033 0.000 2.352 408 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 408 H C 2.529 177.898 175.328 0.067 0.000 1.097 408 H CA 1.420 57.461 56.048 -0.013 0.000 1.311 408 H CB -0.214 29.594 29.762 0.077 0.000 1.377 408 H HN 0.477 nan 8.280 nan 0.000 0.504 409 S N 0.160 116.017 115.700 0.263 0.000 2.419 409 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 409 S C 2.240 176.754 174.600 -0.143 0.000 1.016 409 S CA 1.169 59.344 58.200 -0.042 0.000 0.974 409 S CB -0.683 62.455 63.200 -0.103 0.000 0.786 409 S HN 0.443 nan 8.310 nan 0.000 0.492 410 C N 1.387 120.613 119.300 -0.123 0.000 2.476 410 C HA 0.201 4.661 4.460 -0.000 0.000 0.278 410 C C 2.692 177.557 174.990 -0.209 0.000 1.274 410 C CA 0.364 59.276 59.018 -0.177 0.000 1.713 410 C CB -1.607 26.015 27.740 -0.196 0.000 2.039 410 C HN 0.581 nan 8.230 nan 0.000 0.484 411 L N 1.414 122.474 121.223 -0.273 0.000 2.042 411 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 411 L C 2.860 179.649 176.870 -0.135 0.000 1.076 411 L CA 1.730 56.443 54.840 -0.211 0.000 0.749 411 L CB -0.841 41.071 42.059 -0.245 0.000 0.893 411 L HN 0.353 nan 8.230 nan 0.000 0.432 412 A N -0.412 122.304 122.820 -0.174 0.000 2.125 412 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 412 A C 2.056 179.416 177.584 -0.374 0.000 1.156 412 A CA 2.092 53.962 52.037 -0.279 0.000 0.671 412 A CB -0.616 18.102 19.000 -0.469 0.000 0.794 412 A HN 0.563 nan 8.150 nan 0.000 0.459 413 T N -4.894 109.506 114.554 -0.256 0.000 3.043 413 T HA 0.221 4.571 4.350 -0.000 0.000 0.272 413 T C 1.474 176.237 174.700 0.106 0.000 0.990 413 T CA 0.265 62.301 62.100 -0.107 0.000 0.897 413 T CB -0.043 68.793 68.868 -0.054 0.000 1.111 413 T HN 0.404 nan 8.240 nan 0.000 0.529 414 R N 1.591 122.102 120.500 0.018 0.000 2.096 414 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 414 R C 2.496 178.846 176.300 0.083 0.000 1.139 414 R CA 1.933 58.047 56.100 0.022 0.000 0.952 414 R CB -0.660 29.610 30.300 -0.050 0.000 0.854 414 R HN 0.396 nan 8.270 nan 0.000 0.436 415 S N 0.165 115.901 115.700 0.061 0.000 2.356 415 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 415 S C 1.920 176.585 174.600 0.108 0.000 1.032 415 S CA 1.325 59.553 58.200 0.047 0.000 1.005 415 S CB -0.267 62.900 63.200 -0.055 0.000 0.867 415 S HN 0.370 nan 8.310 nan 0.000 0.449 416 I N 0.807 121.468 120.570 0.152 0.000 2.315 416 I HA 0.008 4.178 4.170 -0.000 0.000 0.248 416 I C 1.710 177.815 176.117 -0.020 0.000 1.117 416 I CA 1.160 62.499 61.300 0.066 0.000 1.404 416 I CB -0.663 37.343 38.000 0.009 0.000 1.071 416 I HN 0.315 nan 8.210 nan 0.000 0.419 417 F N 1.154 121.067 119.950 -0.061 0.000 2.095 417 F HA -0.250 4.277 4.527 0.000 0.000 0.298 417 F C 2.492 178.246 175.800 -0.076 0.000 1.104 417 F CA 2.102 60.039 58.000 -0.106 0.000 1.232 417 F CB -0.590 38.318 39.000 -0.154 0.000 0.987 417 F HN 0.138 nan 8.300 nan 0.000 0.475 418 E N -0.315 119.974 120.200 0.148 0.000 2.051 418 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 418 E C 2.152 178.778 176.600 0.043 0.000 0.991 418 E CA 1.426 57.866 56.400 0.068 0.000 0.799 418 E CB -0.345 29.376 29.700 0.035 0.000 0.748 418 E HN 0.496 nan 8.360 nan 0.000 0.449 419 E N 0.873 121.098 120.200 0.041 0.000 2.051 419 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 419 E C 2.101 178.714 176.600 0.021 0.000 0.991 419 E CA 0.880 57.300 56.400 0.033 0.000 0.799 419 E CB 0.035 29.764 29.700 0.049 0.000 0.748 419 E HN 0.222 nan 8.360 nan 0.000 0.449 420 L N 0.135 121.359 121.223 0.001 0.000 2.179 420 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 420 L C 2.711 179.581 176.870 0.001 0.000 1.096 420 L CA 1.487 56.322 54.840 -0.007 0.000 0.779 420 L CB -0.161 41.862 42.059 -0.059 0.000 0.922 420 L HN 0.332 nan 8.230 nan 0.000 0.443 421 T N -4.981 109.576 114.554 0.005 0.000 3.015 421 T HA 0.050 4.400 4.350 -0.000 0.000 0.250 421 T C 0.813 175.526 174.700 0.022 0.000 1.057 421 T CA 0.036 62.146 62.100 0.017 0.000 1.066 421 T CB 0.144 69.031 68.868 0.033 0.000 0.959 421 T HN 0.319 nan 8.240 nan 0.000 0.488 422 E N 0.817 121.031 120.200 0.023 0.000 2.805 422 E HA -0.163 4.187 4.350 -0.000 0.000 0.266 422 E C -0.553 176.058 176.600 0.018 0.000 1.092 422 E CA 0.371 56.782 56.400 0.019 0.000 0.781 422 E CB -1.845 27.863 29.700 0.015 0.000 1.379 422 E HN 0.677 nan 8.360 nan 0.000 0.433 423 I N 0.778 121.361 120.570 0.023 0.000 2.385 423 I HA 0.248 4.418 4.170 -0.000 0.000 0.294 423 I C -2.004 174.117 176.117 0.007 0.000 0.988 423 I CA -2.398 58.912 61.300 0.016 0.000 1.265 423 I CB 0.776 38.787 38.000 0.017 0.000 1.388 423 I HN -0.259 nan 8.210 nan 0.000 0.480 424 P HA 0.074 nan 4.420 nan 0.000 0.265 424 P C -1.011 176.271 177.300 -0.029 0.000 1.193 424 P CA 0.049 63.145 63.100 -0.007 0.000 0.765 424 P CB 0.532 32.233 31.700 0.001 0.000 0.823 425 V N 3.098 122.987 119.914 -0.042 0.000 2.577 425 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 425 V C 0.027 176.073 176.094 -0.080 0.000 1.042 425 V CA -0.423 61.820 62.300 -0.095 0.000 0.872 425 V CB 1.877 33.627 31.823 -0.122 0.000 0.998 425 V HN 0.658 nan 8.190 nan 0.000 0.423 426 S N 3.817 119.463 115.700 -0.089 0.000 2.607 426 S HA 0.888 5.358 4.470 -0.000 0.000 0.303 426 S C -0.917 173.628 174.600 -0.091 0.000 1.086 426 S CA -0.841 57.324 58.200 -0.059 0.000 0.995 426 S CB 2.214 65.406 63.200 -0.013 0.000 1.084 426 S HN 0.414 nan 8.310 nan 0.000 0.507 427 V N 1.848 121.734 119.914 -0.047 0.000 2.483 427 V HA 0.539 4.659 4.120 -0.000 0.000 0.297 427 V C -0.759 175.392 176.094 0.096 0.000 1.027 427 V CA -0.505 61.768 62.300 -0.045 0.000 0.855 427 V CB 1.498 33.259 31.823 -0.104 0.000 0.995 427 V HN 0.917 nan 8.190 nan 0.000 0.424 428 E N 3.345 123.595 120.200 0.082 0.000 2.210 428 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 428 E C -0.996 175.674 176.600 0.118 0.000 0.883 428 E CA -1.012 55.451 56.400 0.104 0.000 0.761 428 E CB 3.127 32.808 29.700 -0.032 0.000 1.156 428 E HN 0.495 nan 8.360 nan 0.000 0.412 429 L N 2.317 123.524 121.223 -0.027 0.000 2.360 429 L HA 0.164 4.504 4.340 -0.000 0.000 0.276 429 L C 1.227 178.047 176.870 -0.083 0.000 1.121 429 L CA 0.451 55.131 54.840 -0.267 0.000 0.845 429 L CB 0.965 42.708 42.059 -0.526 0.000 1.143 429 L HN 0.750 nan 8.230 nan 0.000 0.452 430 A N 2.992 125.777 122.820 -0.059 0.000 1.908 430 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 430 A C 2.208 179.826 177.584 0.057 0.000 1.181 430 A CA 2.176 54.224 52.037 0.018 0.000 0.627 430 A CB -0.980 18.039 19.000 0.031 0.000 0.818 430 A HN 0.971 nan 8.150 nan 0.000 0.445 431 S N -0.129 115.565 115.700 -0.010 0.000 2.368 431 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 431 S C 1.677 176.266 174.600 -0.019 0.000 1.029 431 S CA 1.664 59.854 58.200 -0.017 0.000 0.988 431 S CB -0.601 62.574 63.200 -0.042 0.000 0.838 431 S HN 0.591 nan 8.310 nan 0.000 0.462 432 D N 0.578 120.965 120.400 -0.023 0.000 2.144 432 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 432 D C 1.654 177.958 176.300 0.007 0.000 0.978 432 D CA 0.974 54.962 54.000 -0.020 0.000 0.833 432 D CB -0.442 40.339 40.800 -0.030 0.000 0.961 432 D HN 0.404 nan 8.370 nan 0.000 0.470 433 F N 0.747 120.630 119.950 -0.112 0.000 2.095 433 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 433 F C 1.782 177.449 175.800 -0.223 0.000 1.104 433 F CA 1.396 59.315 58.000 -0.136 0.000 1.232 433 F CB -0.269 38.656 39.000 -0.125 0.000 0.987 433 F HN 0.008 nan 8.300 nan 0.000 0.475 434 L N -0.085 121.017 121.223 -0.200 0.000 2.044 434 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 434 L C 2.238 178.953 176.870 -0.259 0.000 1.075 434 L CA 1.331 55.954 54.840 -0.362 0.000 0.747 434 L CB -0.913 41.052 42.059 -0.157 0.000 0.903 434 L HN 0.049 nan 8.230 nan 0.000 0.435 435 D N 0.323 120.637 120.400 -0.143 0.000 2.158 435 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 435 D C 2.202 178.434 176.300 -0.114 0.000 0.995 435 D CA 1.250 55.189 54.000 -0.102 0.000 0.846 435 D CB -0.182 40.579 40.800 -0.065 0.000 0.941 435 D HN 0.298 nan 8.370 nan 0.000 0.456 436 R N 0.269 120.683 120.500 -0.144 0.000 2.307 436 R HA 0.136 4.476 4.340 -0.000 0.000 0.199 436 R C 0.209 176.410 176.300 -0.165 0.000 1.000 436 R CA -0.067 55.957 56.100 -0.127 0.000 1.023 436 R CB 0.205 30.441 30.300 -0.108 0.000 0.908 436 R HN 0.116 nan 8.270 nan 0.000 0.473 437 R N 1.028 121.373 120.500 -0.258 0.000 3.251 437 R HA -0.129 4.211 4.340 -0.000 0.000 0.249 437 R C -0.344 175.835 176.300 -0.202 0.000 0.949 437 R CA 0.533 56.496 56.100 -0.229 0.000 0.645 437 R CB -2.223 28.048 30.300 -0.048 0.000 1.065 437 R HN 0.076 nan 8.270 nan 0.000 0.452 438 S N 1.316 116.742 115.700 -0.457 0.000 2.515 438 S HA 0.200 4.670 4.470 -0.000 0.000 0.285 438 S C -1.804 172.727 174.600 -0.114 0.000 1.265 438 S CA -1.072 56.958 58.200 -0.283 0.000 1.079 438 S CB 0.631 63.636 63.200 -0.325 0.000 0.877 438 S HN 0.097 nan 8.310 nan 0.000 0.493 439 P HA 0.146 nan 4.420 nan 0.000 0.268 439 P C -0.762 176.472 177.300 -0.110 0.000 1.204 439 P CA -0.283 62.764 63.100 -0.089 0.000 0.768 439 P CB 0.573 32.332 31.700 0.098 0.000 0.842 440 V N 1.065 120.761 119.914 -0.364 0.000 3.001 440 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 440 V C -1.049 174.623 176.094 -0.704 0.000 1.099 440 V CA -0.768 61.396 62.300 -0.225 0.000 0.989 440 V CB 1.825 33.748 31.823 0.166 0.000 1.040 440 V HN 0.274 nan 8.190 nan 0.000 0.434 441 F N 0.727 120.734 119.950 0.093 0.000 2.706 441 F HA 0.666 5.193 4.527 0.000 0.000 0.328 441 F C 1.345 177.184 175.800 0.065 0.000 1.123 441 F CA -0.601 57.435 58.000 0.060 0.000 0.978 441 F CB 1.761 40.788 39.000 0.045 0.000 1.404 441 F HN 0.737 nan 8.300 nan 0.000 0.497 442 R N 0.632 121.295 120.500 0.272 0.000 2.133 442 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 442 R C 0.677 177.064 176.300 0.144 0.000 1.151 442 R CA 2.525 58.723 56.100 0.164 0.000 0.971 442 R CB -0.662 29.713 30.300 0.126 0.000 0.866 442 R HN 0.716 nan 8.270 nan 0.000 0.447 443 D N -0.366 120.130 120.400 0.160 0.000 2.340 443 D HA -0.000 4.640 4.640 -0.000 0.000 0.220 443 D C -0.614 175.759 176.300 0.122 0.000 1.039 443 D CA -0.032 54.039 54.000 0.117 0.000 0.866 443 D CB -0.174 40.676 40.800 0.083 0.000 0.913 443 D HN 0.171 nan 8.370 nan 0.000 0.523 444 D N 0.310 120.800 120.400 0.150 0.000 2.210 444 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 444 D C -0.265 176.099 176.300 0.108 0.000 1.062 444 D CA 0.013 54.090 54.000 0.128 0.000 0.891 444 D CB 1.556 42.450 40.800 0.157 0.000 1.186 444 D HN -0.163 nan 8.370 nan 0.000 0.432 445 T N 1.645 116.244 114.554 0.075 0.000 2.772 445 T HA 0.322 4.672 4.350 -0.000 0.000 0.288 445 T C -0.329 174.380 174.700 0.015 0.000 0.994 445 T CA -0.392 61.753 62.100 0.076 0.000 0.951 445 T CB 0.318 69.238 68.868 0.086 0.000 0.933 445 T HN 0.334 nan 8.240 nan 0.000 0.447 446 C N 4.133 123.451 119.300 0.029 0.000 2.281 446 C HA 0.649 5.109 4.460 -0.000 0.000 0.325 446 C C 0.320 175.176 174.990 -0.224 0.000 1.282 446 C CA -0.917 58.008 59.018 -0.155 0.000 1.640 446 C CB 0.031 27.740 27.740 -0.051 0.000 2.288 446 C HN 0.641 nan 8.230 nan 0.000 0.507 447 V N 4.211 123.869 119.914 -0.427 0.000 2.384 447 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 447 V C -0.578 175.223 176.094 -0.488 0.000 1.020 447 V CA -0.210 61.942 62.300 -0.248 0.000 0.850 447 V CB 0.810 32.573 31.823 -0.100 0.000 0.987 447 V HN 0.693 nan 8.190 nan 0.000 0.436 448 F N 3.803 123.710 119.950 -0.070 0.000 2.427 448 F HA 0.635 5.162 4.527 0.000 0.000 0.346 448 F C 0.073 175.841 175.800 -0.054 0.000 1.120 448 F CA -0.755 57.199 58.000 -0.076 0.000 1.033 448 F CB 1.926 40.877 39.000 -0.083 0.000 1.126 448 F HN 0.178 nan 8.300 nan 0.000 0.462 449 V N 2.514 122.474 119.914 0.076 0.000 2.417 449 V HA 0.712 4.832 4.120 -0.000 0.000 0.291 449 V C -0.479 175.659 176.094 0.073 0.000 1.024 449 V CA -0.528 61.807 62.300 0.058 0.000 0.861 449 V CB 1.656 33.494 31.823 0.025 0.000 0.985 449 V HN 0.751 nan 8.190 nan 0.000 0.436 450 S N 2.521 118.260 115.700 0.065 0.000 2.563 450 S HA 0.259 4.729 4.470 -0.000 0.000 0.279 450 S C 0.216 174.845 174.600 0.050 0.000 1.155 450 S CA -0.416 57.819 58.200 0.057 0.000 0.928 450 S CB 2.060 65.291 63.200 0.053 0.000 1.107 450 S HN 0.737 nan 8.310 nan 0.000 0.462 451 Q N 2.706 122.535 119.800 0.047 0.000 2.016 451 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 451 Q C 1.889 177.906 176.000 0.029 0.000 0.978 451 Q CA 2.710 58.538 55.803 0.042 0.000 0.833 451 Q CB -0.579 28.184 28.738 0.041 0.000 0.895 451 Q HN 0.859 nan 8.270 nan 0.000 0.427 452 S N -1.375 114.337 115.700 0.021 0.000 2.436 452 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 452 S C 1.517 176.121 174.600 0.007 0.000 1.014 452 S CA 1.081 59.286 58.200 0.008 0.000 0.950 452 S CB -0.260 62.942 63.200 0.003 0.000 0.784 452 S HN 0.642 nan 8.310 nan 0.000 0.504 453 G N 1.152 109.960 108.800 0.013 0.000 2.166 453 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 453 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 453 G C 0.475 175.367 174.900 -0.014 0.000 0.986 453 G CA 0.639 45.741 45.100 0.003 0.000 0.683 453 G HN 0.570 nan 8.290 nan 0.000 0.527 454 E N -0.419 119.775 120.200 -0.010 0.000 2.641 454 E HA 0.087 4.437 4.350 -0.000 0.000 0.224 454 E C 0.633 177.226 176.600 -0.012 0.000 0.951 454 E CA 0.214 56.605 56.400 -0.016 0.000 1.102 454 E CB 0.391 30.082 29.700 -0.014 0.000 1.091 454 E HN 0.381 nan 8.360 nan 0.000 0.507 455 T N 1.739 116.290 114.554 -0.004 0.000 2.867 455 T HA 0.156 4.506 4.350 -0.000 0.000 0.297 455 T C 1.457 176.155 174.700 -0.005 0.000 0.989 455 T CA 0.527 62.627 62.100 -0.001 0.000 1.159 455 T CB 1.405 70.278 68.868 0.008 0.000 0.928 455 T HN 0.133 nan 8.240 nan 0.000 0.538 456 A N 3.799 126.615 122.820 -0.006 0.000 1.873 456 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 456 A C 2.126 179.709 177.584 -0.002 0.000 1.193 456 A CA 1.642 53.675 52.037 -0.007 0.000 0.629 456 A CB -0.505 18.491 19.000 -0.007 0.000 0.826 456 A HN 0.794 nan 8.150 nan 0.000 0.447 457 D N -0.403 119.999 120.400 0.003 0.000 2.144 457 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 457 D C 2.292 178.614 176.300 0.036 0.000 0.984 457 D CA 1.464 55.473 54.000 0.014 0.000 0.834 457 D CB -0.252 40.550 40.800 0.003 0.000 0.955 457 D HN 0.396 nan 8.370 nan 0.000 0.465 458 S N 0.189 115.910 115.700 0.036 0.000 2.368 458 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 458 S C 2.190 176.789 174.600 -0.001 0.000 1.029 458 S CA 0.327 58.570 58.200 0.072 0.000 0.988 458 S CB 0.014 63.261 63.200 0.077 0.000 0.838 458 S HN 0.253 nan 8.310 nan 0.000 0.462 459 I N 1.381 121.928 120.570 -0.039 0.000 2.226 459 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 459 I C 2.082 178.163 176.117 -0.060 0.000 1.100 459 I CA 1.102 62.349 61.300 -0.088 0.000 1.374 459 I CB -0.333 37.629 38.000 -0.064 0.000 1.057 459 I HN 0.236 nan 8.210 nan 0.000 0.413 460 L N 0.371 121.591 121.223 -0.004 0.000 2.083 460 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 460 L C 2.819 179.744 176.870 0.092 0.000 1.083 460 L CA 1.354 56.214 54.840 0.033 0.000 0.752 460 L CB -0.632 41.447 42.059 0.033 0.000 0.899 460 L HN 0.261 nan 8.230 nan 0.000 0.433 461 A N -0.179 122.711 122.820 0.117 0.000 1.898 461 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 461 A C 2.163 179.903 177.584 0.260 0.000 1.181 461 A CA 1.494 53.692 52.037 0.268 0.000 0.620 461 A CB -0.636 18.542 19.000 0.296 0.000 0.819 461 A HN 0.324 nan 8.150 nan 0.000 0.442 462 L N 0.043 121.178 121.223 -0.146 0.000 2.042 462 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 462 L C 2.390 179.153 176.870 -0.178 0.000 1.076 462 L CA 2.389 56.849 54.840 -0.634 0.000 0.749 462 L CB -0.882 40.633 42.059 -0.907 0.000 0.893 462 L HN 0.521 nan 8.230 nan 0.000 0.432 463 Q N -1.960 117.799 119.800 -0.068 0.000 2.079 463 Q HA -0.252 4.088 4.340 -0.000 0.000 0.200 463 Q C 2.176 178.227 176.000 0.084 0.000 0.974 463 Q CA 1.905 57.700 55.803 -0.013 0.000 0.840 463 Q CB -0.474 28.259 28.738 -0.008 0.000 0.898 463 Q HN 0.641 nan 8.270 nan 0.000 0.430 464 Y N 0.592 120.911 120.300 0.032 0.000 2.114 464 Y HA -0.346 4.204 4.550 -0.000 0.000 0.282 464 Y C 2.249 178.205 175.900 0.093 0.000 1.165 464 Y CA 1.543 59.685 58.100 0.069 0.000 1.148 464 Y CB -0.400 38.142 38.460 0.137 0.000 0.972 464 Y HN 0.135 nan 8.280 nan 0.000 0.504 465 C N -0.059 119.472 119.300 0.386 0.000 2.446 465 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 465 C C 2.792 177.859 174.990 0.129 0.000 1.275 465 C CA 0.969 60.167 59.018 0.300 0.000 1.727 465 C CB -1.413 26.595 27.740 0.447 0.000 2.010 465 C HN 0.607 nan 8.230 nan 0.000 0.486 466 L N 0.541 121.809 121.223 0.075 0.000 2.042 466 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 466 L C 2.555 179.439 176.870 0.023 0.000 1.076 466 L CA 1.676 56.540 54.840 0.040 0.000 0.749 466 L CB -0.666 41.365 42.059 -0.047 0.000 0.893 466 L HN 0.424 nan 8.230 nan 0.000 0.432 467 E N -0.368 119.818 120.200 -0.023 0.000 2.268 467 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 467 E C 2.018 178.568 176.600 -0.083 0.000 0.995 467 E CA 0.590 56.957 56.400 -0.055 0.000 0.836 467 E CB 0.113 29.761 29.700 -0.087 0.000 0.763 467 E HN 0.348 nan 8.360 nan 0.000 0.491 468 R N -0.907 119.525 120.500 -0.113 0.000 2.317 468 R HA 0.087 4.427 4.340 -0.000 0.000 0.208 468 R C 0.994 177.275 176.300 -0.031 0.000 0.914 468 R CA 0.542 56.557 56.100 -0.141 0.000 1.060 468 R CB 0.684 30.811 30.300 -0.288 0.000 1.015 468 R HN 0.214 nan 8.270 nan 0.000 0.498 469 G N 0.035 108.853 108.800 0.030 0.000 2.141 469 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 469 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 469 G C 0.231 175.200 174.900 0.114 0.000 0.982 469 G CA 0.006 45.155 45.100 0.081 0.000 0.662 469 G HN 0.497 nan 8.290 nan 0.000 0.527 470 A N -0.539 122.360 122.820 0.132 0.000 2.346 470 A HA 0.721 5.041 4.320 -0.000 0.000 0.252 470 A C 0.473 178.172 177.584 0.192 0.000 1.089 470 A CA 0.238 52.370 52.037 0.158 0.000 0.797 470 A CB 0.672 19.777 19.000 0.175 0.000 1.047 470 A HN 1.554 nan 8.150 nan 0.000 0.494 471 L N 1.363 122.675 121.223 0.149 0.000 2.326 471 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 471 L C 0.557 177.576 176.870 0.248 0.000 1.092 471 L CA 0.705 55.616 54.840 0.118 0.000 0.810 471 L CB 1.074 43.182 42.059 0.083 0.000 1.153 471 L HN 0.836 nan 8.230 nan 0.000 0.439 472 T N 2.388 117.200 114.554 0.429 0.000 2.863 472 T HA 0.805 5.155 4.350 -0.000 0.000 0.285 472 T C -0.801 173.973 174.700 0.125 0.000 1.009 472 T CA -0.733 61.554 62.100 0.312 0.000 0.989 472 T CB 1.500 70.496 68.868 0.215 0.000 1.004 472 T HN 0.424 nan 8.240 nan 0.000 0.455 473 V N 1.780 121.770 119.914 0.127 0.000 2.686 473 V HA 0.805 4.925 4.120 -0.000 0.000 0.306 473 V C 0.552 176.658 176.094 0.019 0.000 1.065 473 V CA -0.757 61.514 62.300 -0.048 0.000 0.894 473 V CB 1.945 33.729 31.823 -0.064 0.000 1.004 473 V HN 1.308 nan 8.190 nan 0.000 0.424 474 G N 4.261 113.004 108.800 -0.095 0.000 2.388 474 G HA2 0.722 4.682 3.960 -0.000 0.000 0.330 474 G HA3 0.722 4.682 3.960 -0.000 0.000 0.330 474 G C -0.992 173.841 174.900 -0.111 0.000 1.142 474 G CA -0.469 44.605 45.100 -0.044 0.000 0.908 474 G HN 0.445 nan 8.290 nan 0.000 0.473 475 I N 2.663 123.211 120.570 -0.036 0.000 2.464 475 I HA 0.339 4.509 4.170 -0.000 0.000 0.277 475 I C -0.485 175.635 176.117 0.005 0.000 1.040 475 I CA -0.720 60.558 61.300 -0.038 0.000 1.153 475 I CB 0.777 38.788 38.000 0.017 0.000 1.274 475 I HN 0.052 nan 8.210 nan 0.000 0.469 476 V N 5.618 125.536 119.914 0.006 0.000 2.876 476 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 476 V C 0.695 176.858 176.094 0.116 0.000 1.085 476 V CA -0.604 61.734 62.300 0.064 0.000 0.945 476 V CB 2.541 34.406 31.823 0.071 0.000 1.017 476 V HN 0.612 nan 8.190 nan 0.000 0.428 477 N N 1.247 119.998 118.700 0.084 0.000 2.368 477 N HA -0.028 4.712 4.740 -0.000 0.000 0.178 477 N C 1.127 176.661 175.510 0.039 0.000 1.021 477 N CA 1.094 54.184 53.050 0.067 0.000 0.875 477 N CB 0.266 38.776 38.487 0.038 0.000 1.020 477 N HN 0.643 nan 8.380 nan 0.000 0.433 478 S N 1.158 116.873 115.700 0.026 0.000 2.423 478 S HA 0.212 4.681 4.470 -0.000 0.000 0.302 478 S C -0.264 174.306 174.600 -0.050 0.000 1.143 478 S CA -0.611 57.577 58.200 -0.020 0.000 1.080 478 S CB -0.409 62.781 63.200 -0.016 0.000 1.081 478 S HN 0.062 nan 8.310 nan 0.000 0.522 479 V N 5.617 125.416 119.914 -0.191 0.000 2.540 479 V HA 0.340 4.460 4.120 -0.000 0.000 0.297 479 V C 1.699 177.700 176.094 -0.156 0.000 1.024 479 V CA 1.090 63.148 62.300 -0.404 0.000 1.105 479 V CB 0.122 31.623 31.823 -0.537 0.000 0.938 479 V HN 1.278 nan 8.190 nan 0.000 0.482 480 G N 3.849 112.619 108.800 -0.049 0.000 2.148 480 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 480 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 480 G C 0.380 175.274 174.900 -0.011 0.000 0.981 480 G CA 0.338 45.430 45.100 -0.013 0.000 0.670 480 G HN 1.190 nan 8.290 nan 0.000 0.528 481 S N -0.414 115.284 115.700 -0.003 0.000 2.608 481 S HA 0.612 5.082 4.470 -0.000 0.000 0.261 481 S C 1.626 176.215 174.600 -0.018 0.000 1.314 481 S CA 0.604 58.798 58.200 -0.011 0.000 0.992 481 S CB 1.442 64.639 63.200 -0.005 0.000 0.935 481 S HN 0.595 nan 8.310 nan 0.000 0.564 482 S N 0.681 116.362 115.700 -0.032 0.000 2.365 482 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 482 S C 1.918 176.472 174.600 -0.076 0.000 1.039 482 S CA 1.941 60.109 58.200 -0.052 0.000 1.033 482 S CB -0.626 62.541 63.200 -0.055 0.000 0.887 482 S HN 0.665 nan 8.310 nan 0.000 0.447 483 M N 0.588 120.145 119.600 -0.072 0.000 2.254 483 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 483 M C 2.514 178.760 176.300 -0.090 0.000 1.066 483 M CA 0.932 56.167 55.300 -0.107 0.000 1.123 483 M CB -0.382 32.172 32.600 -0.077 0.000 1.388 483 M HN 0.344 nan 8.290 nan 0.000 0.425 484 S N 0.592 116.275 115.700 -0.028 0.000 2.355 484 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 484 S C 1.939 176.521 174.600 -0.031 0.000 1.031 484 S CA 1.183 59.389 58.200 0.010 0.000 0.993 484 S CB -0.035 63.274 63.200 0.181 0.000 0.859 484 S HN 0.404 nan 8.310 nan 0.000 0.453 485 R N 0.350 120.832 120.500 -0.029 0.000 2.073 485 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 485 R C 2.646 178.888 176.300 -0.097 0.000 1.134 485 R CA 1.832 57.904 56.100 -0.046 0.000 0.952 485 R CB -0.330 29.947 30.300 -0.039 0.000 0.850 485 R HN 0.566 nan 8.270 nan 0.000 0.433 486 Q N 0.094 119.813 119.800 -0.134 0.000 2.398 486 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 486 Q C 0.306 176.133 176.000 -0.287 0.000 0.932 486 Q CA 0.730 56.418 55.803 -0.192 0.000 0.916 486 Q CB 0.455 29.080 28.738 -0.188 0.000 1.024 486 Q HN 0.358 nan 8.270 nan 0.000 0.504 487 T N -2.168 112.225 114.554 -0.268 0.000 2.898 487 T HA 0.056 4.406 4.350 -0.000 0.000 0.301 487 T C 0.409 174.913 174.700 -0.326 0.000 1.049 487 T CA -0.327 61.594 62.100 -0.298 0.000 1.095 487 T CB 0.833 69.587 68.868 -0.191 0.000 0.976 487 T HN 0.177 nan 8.240 nan 0.000 0.539 488 H N 0.111 119.035 119.070 -0.245 0.000 2.389 488 H HA 0.164 4.720 4.556 -0.000 0.000 0.299 488 H C 1.316 176.286 175.328 -0.597 0.000 1.081 488 H CA 1.513 57.345 56.048 -0.360 0.000 1.345 488 H CB -0.002 29.477 29.762 -0.472 0.000 1.393 488 H HN 0.939 nan 8.280 nan 0.000 0.520 489 C N -2.756 116.208 119.300 -0.560 0.000 3.314 489 C HA 0.900 5.360 4.460 -0.000 0.000 0.344 489 C C 0.228 174.949 174.990 -0.449 0.000 1.461 489 C CA -0.144 58.491 59.018 -0.638 0.000 1.249 489 C CB 1.564 28.533 27.740 -1.285 0.000 1.632 489 C HN 0.578 nan 8.230 nan 0.000 0.452 490 G N -0.782 107.768 108.800 -0.416 0.000 2.317 490 G HA2 0.582 4.541 3.960 -0.000 0.000 0.293 490 G HA3 0.582 4.541 3.960 -0.000 0.000 0.293 490 G C -2.248 172.422 174.900 -0.383 0.000 1.287 490 G CA 0.136 45.001 45.100 -0.391 0.000 0.850 490 G HN 1.689 nan 8.290 nan 0.000 0.515 491 V N 0.580 120.278 119.914 -0.360 0.000 2.577 491 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 491 V C -0.705 175.234 176.094 -0.258 0.000 1.042 491 V CA -0.809 61.328 62.300 -0.271 0.000 0.872 491 V CB 1.532 33.242 31.823 -0.189 0.000 0.998 491 V HN 0.780 nan 8.190 nan 0.000 0.423 492 H N 4.135 123.172 119.070 -0.054 0.000 2.620 492 H HA 0.338 4.894 4.556 -0.000 0.000 0.313 492 H C 1.362 176.675 175.328 -0.025 0.000 1.075 492 H CA -0.262 55.764 56.048 -0.035 0.000 1.397 492 H CB 1.426 31.171 29.762 -0.028 0.000 1.446 492 H HN 0.762 nan 8.280 nan 0.000 0.493 493 I N -0.581 120.051 120.570 0.104 0.000 2.928 493 I HA -0.071 4.099 4.170 -0.000 0.000 0.266 493 I C -0.050 176.099 176.117 0.052 0.000 1.234 493 I CA 0.200 61.534 61.300 0.057 0.000 1.483 493 I CB 0.053 38.080 38.000 0.046 0.000 1.097 493 I HN 0.561 nan 8.210 nan 0.000 0.455 494 N N 1.050 119.786 118.700 0.060 0.000 2.747 494 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 494 N C 0.808 176.340 175.510 0.037 0.000 1.107 494 N CA 0.956 54.030 53.050 0.041 0.000 0.707 494 N CB -1.336 37.175 38.487 0.041 0.000 1.054 494 N HN 0.731 nan 8.380 nan 0.000 0.555 495 A N -0.312 122.528 122.820 0.033 0.000 2.169 495 A HA 0.497 4.817 4.320 -0.000 0.000 0.212 495 A C 1.449 179.047 177.584 0.023 0.000 1.153 495 A CA 1.473 53.530 52.037 0.032 0.000 0.756 495 A CB -0.141 18.878 19.000 0.031 0.000 0.813 495 A HN 1.416 nan 8.150 nan 0.000 0.471 496 G N -1.051 107.757 108.800 0.013 0.000 2.795 496 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.664 496 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.664 496 G C -3.033 171.858 174.900 -0.016 0.000 1.381 496 G CA -0.525 44.575 45.100 -0.001 0.000 0.853 496 G HN 0.244 nan 8.290 nan 0.000 0.545 497 P HA 0.313 nan 4.420 nan 0.000 0.268 497 P C -0.336 176.922 177.300 -0.070 0.000 1.204 497 P CA 0.313 63.380 63.100 -0.056 0.000 0.768 497 P CB 0.806 32.462 31.700 -0.074 0.000 0.842 498 E N 2.618 122.775 120.200 -0.072 0.000 2.114 498 E HA 0.240 4.590 4.350 -0.000 0.000 0.266 498 E C 0.367 176.893 176.600 -0.123 0.000 0.896 498 E CA -0.301 56.054 56.400 -0.075 0.000 0.750 498 E CB 0.406 30.088 29.700 -0.030 0.000 1.121 498 E HN 0.352 nan 8.360 nan 0.000 0.413 499 I N 2.666 123.112 120.570 -0.207 0.000 3.081 499 I HA 0.188 4.358 4.170 -0.000 0.000 0.274 499 I C 1.421 177.436 176.117 -0.170 0.000 1.178 499 I CA -0.121 60.978 61.300 -0.334 0.000 1.460 499 I CB -0.046 37.416 38.000 -0.895 0.000 1.137 499 I HN 0.456 nan 8.210 nan 0.000 0.443 500 G N 1.011 109.774 108.800 -0.062 0.000 2.559 500 G HA2 0.208 4.168 3.960 -0.000 0.000 0.235 500 G HA3 0.208 4.168 3.960 -0.000 0.000 0.235 500 G C 0.931 175.845 174.900 0.023 0.000 1.266 500 G CA -0.326 44.798 45.100 0.041 0.000 0.847 500 G HN -0.032 nan 8.290 nan 0.000 0.583 501 V N 1.564 121.504 119.914 0.044 0.000 2.548 501 V HA 0.110 4.230 4.120 -0.000 0.000 0.249 501 V C 1.834 177.949 176.094 0.035 0.000 1.055 501 V CA 1.979 64.303 62.300 0.040 0.000 1.065 501 V CB -0.854 31.002 31.823 0.055 0.000 0.681 501 V HN 0.898 nan 8.190 nan 0.000 0.462 502 A N -0.497 122.344 122.820 0.034 0.000 2.311 502 A HA 0.658 4.978 4.320 -0.000 0.000 0.334 502 A C 0.133 177.736 177.584 0.032 0.000 1.139 502 A CA -0.157 51.900 52.037 0.034 0.000 0.830 502 A CB 1.257 20.277 19.000 0.035 0.000 1.234 502 A HN 0.205 nan 8.150 nan 0.000 0.483 503 S N 0.141 115.867 115.700 0.042 0.000 2.499 503 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 503 S C 0.978 175.619 174.600 0.068 0.000 1.257 503 S CA 0.326 58.562 58.200 0.060 0.000 1.050 503 S CB 0.163 63.416 63.200 0.088 0.000 0.937 503 S HN 1.162 nan 8.310 nan 0.000 0.490 504 T N 2.919 117.512 114.554 0.064 0.000 3.397 504 T HA 0.178 4.528 4.350 -0.000 0.000 0.233 504 T C 1.639 176.400 174.700 0.102 0.000 0.969 504 T CA 0.198 62.337 62.100 0.067 0.000 1.316 504 T CB -0.655 68.223 68.868 0.016 0.000 1.175 504 T HN 0.661 nan 8.240 nan 0.000 0.381 505 K N 2.137 122.572 120.400 0.059 0.000 2.209 505 K HA 0.244 4.564 4.320 -0.000 0.000 0.204 505 K C 2.462 179.106 176.600 0.074 0.000 1.048 505 K CA 1.206 57.526 56.287 0.054 0.000 0.940 505 K CB -0.573 31.942 32.500 0.026 0.000 0.729 505 K HN 0.379 nan 8.250 nan 0.000 0.451 506 A N 0.946 123.817 122.820 0.086 0.000 1.969 506 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 506 A C 2.040 179.703 177.584 0.132 0.000 1.169 506 A CA 1.023 53.113 52.037 0.089 0.000 0.635 506 A CB -0.761 18.287 19.000 0.079 0.000 0.810 506 A HN 0.532 nan 8.150 nan 0.000 0.445 507 Y N 1.953 122.289 120.300 0.059 0.000 2.114 507 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 507 Y C 2.864 178.834 175.900 0.117 0.000 1.143 507 Y CA 2.636 60.793 58.100 0.094 0.000 1.135 507 Y CB -0.730 37.789 38.460 0.097 0.000 0.980 507 Y HN 0.425 nan 8.280 nan 0.000 0.499 508 T N -3.115 111.488 114.554 0.082 0.000 2.867 508 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 508 T C 2.092 176.745 174.700 -0.078 0.000 1.057 508 T CA 1.459 63.512 62.100 -0.079 0.000 1.136 508 T CB -0.758 68.093 68.868 -0.027 0.000 0.874 508 T HN 0.268 nan 8.240 nan 0.000 0.466 509 S N 1.380 117.073 115.700 -0.010 0.000 2.387 509 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 509 S C 2.292 176.900 174.600 0.014 0.000 1.026 509 S CA 0.810 59.012 58.200 0.003 0.000 0.972 509 S CB -0.332 62.883 63.200 0.025 0.000 0.814 509 S HN 0.591 nan 8.310 nan 0.000 0.477 510 Q N -0.444 119.364 119.800 0.013 0.000 2.061 510 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 510 Q C 1.929 177.956 176.000 0.045 0.000 0.984 510 Q CA 1.727 57.544 55.803 0.024 0.000 0.846 510 Q CB -0.334 28.414 28.738 0.017 0.000 0.902 510 Q HN 0.590 nan 8.270 nan 0.000 0.421 511 Y N 1.184 121.358 120.300 -0.210 0.000 2.128 511 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 511 Y C 1.835 177.673 175.900 -0.104 0.000 1.154 511 Y CA 1.320 59.293 58.100 -0.212 0.000 1.149 511 Y CB -0.397 37.822 38.460 -0.403 0.000 0.976 511 Y HN 0.054 nan 8.280 nan 0.000 0.505 512 I N -0.115 120.525 120.570 0.116 0.000 2.226 512 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 512 I C 2.657 178.812 176.117 0.062 0.000 1.100 512 I CA 1.312 62.644 61.300 0.053 0.000 1.374 512 I CB -0.766 37.221 38.000 -0.021 0.000 1.057 512 I HN 0.273 nan 8.210 nan 0.000 0.413 513 A N 0.737 123.595 122.820 0.063 0.000 1.933 513 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 513 A C 2.292 179.959 177.584 0.139 0.000 1.175 513 A CA 1.435 53.513 52.037 0.068 0.000 0.628 513 A CB -0.806 18.224 19.000 0.050 0.000 0.814 513 A HN 0.383 nan 8.150 nan 0.000 0.444 514 L N -0.700 120.628 121.223 0.176 0.000 2.093 514 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 514 L C 2.516 179.455 176.870 0.115 0.000 1.085 514 L CA 0.883 55.904 54.840 0.302 0.000 0.755 514 L CB -0.429 41.804 42.059 0.289 0.000 0.904 514 L HN 0.244 nan 8.230 nan 0.000 0.435 515 V N -0.361 119.577 119.914 0.040 0.000 2.343 515 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 515 V C 2.468 178.490 176.094 -0.120 0.000 1.051 515 V CA 1.888 64.134 62.300 -0.090 0.000 1.036 515 V CB -0.404 31.423 31.823 0.006 0.000 0.654 515 V HN 0.406 nan 8.190 nan 0.000 0.451 516 M N -1.295 118.292 119.600 -0.022 0.000 2.213 516 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 516 M C 2.176 178.511 176.300 0.059 0.000 1.062 516 M CA 1.850 57.140 55.300 -0.018 0.000 1.105 516 M CB -0.457 32.142 32.600 -0.002 0.000 1.385 516 M HN 0.437 nan 8.290 nan 0.000 0.417 517 F N 1.374 121.274 119.950 -0.084 0.000 2.113 517 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 517 F C 2.382 178.087 175.800 -0.159 0.000 1.103 517 F CA 1.270 59.256 58.000 -0.023 0.000 1.248 517 F CB -0.913 38.175 39.000 0.147 0.000 0.999 517 F HN 0.049 nan 8.300 nan 0.000 0.475 518 A N 0.811 123.266 122.820 -0.608 0.000 1.902 518 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 518 A C 2.437 179.813 177.584 -0.348 0.000 1.181 518 A CA 1.773 53.258 52.037 -0.919 0.000 0.623 518 A CB -1.204 16.998 19.000 -1.329 0.000 0.818 518 A HN 0.470 nan 8.150 nan 0.000 0.443 519 L N -0.543 120.537 121.223 -0.238 0.000 2.046 519 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 519 L C 2.894 179.846 176.870 0.136 0.000 1.077 519 L CA 1.520 56.279 54.840 -0.135 0.000 0.747 519 L CB -0.461 41.393 42.059 -0.342 0.000 0.896 519 L HN 0.331 nan 8.230 nan 0.000 0.432 520 S N 0.013 115.770 115.700 0.096 0.000 2.370 520 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 520 S C 1.945 176.630 174.600 0.142 0.000 1.033 520 S CA 1.234 59.525 58.200 0.152 0.000 1.011 520 S CB -0.313 63.007 63.200 0.201 0.000 0.852 520 S HN 0.295 nan 8.310 nan 0.000 0.457 521 L N 1.490 122.778 121.223 0.108 0.000 2.201 521 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 521 L C 1.873 178.774 176.870 0.051 0.000 1.105 521 L CA 1.162 56.048 54.840 0.077 0.000 0.775 521 L CB -0.400 41.659 42.059 -0.001 0.000 0.913 521 L HN 0.365 nan 8.230 nan 0.000 0.440 522 S N -1.596 114.138 115.700 0.056 0.000 2.575 522 S HA 0.040 4.510 4.470 -0.000 0.000 0.237 522 S C 1.072 175.680 174.600 0.013 0.000 0.975 522 S CA -0.238 57.990 58.200 0.047 0.000 0.960 522 S CB -0.428 62.805 63.200 0.055 0.000 0.822 522 S HN 0.446 nan 8.310 nan 0.000 0.472 523 N N 1.402 120.104 118.700 0.004 0.000 2.521 523 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 523 N C 0.416 175.838 175.510 -0.147 0.000 1.146 523 N CA 0.664 53.620 53.050 -0.157 0.000 0.893 523 N CB -0.365 38.090 38.487 -0.053 0.000 0.975 523 N HN 0.439 nan 8.380 nan 0.000 0.451 524 D N -0.790 119.564 120.400 -0.076 0.000 2.395 524 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 524 D C -0.732 175.535 176.300 -0.056 0.000 1.110 524 D CA -0.192 53.773 54.000 -0.059 0.000 0.835 524 D CB 0.179 40.963 40.800 -0.026 0.000 0.965 524 D HN 0.145 nan 8.370 nan 0.000 0.505 525 S N 0.174 115.832 115.700 -0.069 0.000 2.422 525 S HA 0.267 4.737 4.470 -0.000 0.000 0.298 525 S C 1.468 176.034 174.600 -0.056 0.000 1.118 525 S CA -0.660 57.512 58.200 -0.046 0.000 1.083 525 S CB 0.214 63.399 63.200 -0.025 0.000 0.971 525 S HN 0.179 nan 8.310 nan 0.000 0.478 526 I N 4.344 124.891 120.570 -0.038 0.000 2.179 526 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 526 I C 2.652 178.757 176.117 -0.020 0.000 1.088 526 I CA 1.541 62.822 61.300 -0.032 0.000 1.357 526 I CB -0.494 37.492 38.000 -0.022 0.000 1.051 526 I HN 0.812 nan 8.210 nan 0.000 0.409 527 S N 0.651 116.345 115.700 -0.011 0.000 2.419 527 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 527 S C 1.987 176.591 174.600 0.007 0.000 1.016 527 S CA 0.825 59.025 58.200 -0.001 0.000 0.974 527 S CB -0.324 62.877 63.200 0.003 0.000 0.786 527 S HN 0.285 nan 8.310 nan 0.000 0.492 528 R N 1.062 121.565 120.500 0.005 0.000 2.275 528 R HA 0.346 4.686 4.340 -0.000 0.000 0.199 528 R C 2.006 178.332 176.300 0.043 0.000 0.989 528 R CA 0.586 56.704 56.100 0.031 0.000 1.016 528 R CB -0.383 29.943 30.300 0.043 0.000 0.918 528 R HN 0.374 nan 8.270 nan 0.000 0.473 529 K N -0.254 120.147 120.400 0.001 0.000 2.057 529 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 529 K C 1.808 178.442 176.600 0.056 0.000 1.049 529 K CA 1.786 58.071 56.287 -0.003 0.000 0.931 529 K CB -0.735 31.748 32.500 -0.029 0.000 0.714 529 K HN 0.216 nan 8.250 nan 0.000 0.440 530 G N 0.113 108.938 108.800 0.041 0.000 2.418 530 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 530 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 530 G C 1.660 176.594 174.900 0.057 0.000 1.158 530 G CA 1.045 46.172 45.100 0.044 0.000 0.771 530 G HN 0.274 nan 8.290 nan 0.000 0.545 531 R N -0.036 120.502 120.500 0.063 0.000 2.075 531 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 531 R C 2.194 178.533 176.300 0.066 0.000 1.126 531 R CA 1.535 57.667 56.100 0.054 0.000 0.963 531 R CB -1.243 29.087 30.300 0.049 0.000 0.858 531 R HN 0.513 nan 8.270 nan 0.000 0.435 532 H N 0.355 119.418 119.070 -0.011 0.000 2.289 532 H HA -0.135 4.421 4.556 -0.000 0.000 0.296 532 H C 1.609 176.935 175.328 -0.003 0.000 1.091 532 H CA 2.367 58.407 56.048 -0.014 0.000 1.274 532 H CB 0.248 30.000 29.762 -0.017 0.000 1.364 532 H HN 0.426 nan 8.280 nan 0.000 0.490 533 E N 0.107 120.394 120.200 0.145 0.000 2.072 533 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 533 E C 2.270 178.901 176.600 0.052 0.000 0.985 533 E CA 0.661 57.117 56.400 0.093 0.000 0.801 533 E CB -0.021 29.725 29.700 0.077 0.000 0.750 533 E HN 0.551 nan 8.360 nan 0.000 0.452 534 E N 1.076 121.297 120.200 0.036 0.000 2.058 534 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 534 E C 2.081 178.679 176.600 -0.003 0.000 0.997 534 E CA 1.183 57.592 56.400 0.015 0.000 0.801 534 E CB -0.078 29.628 29.700 0.010 0.000 0.746 534 E HN 0.238 nan 8.360 nan 0.000 0.450 535 I N 0.674 121.228 120.570 -0.025 0.000 2.252 535 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 535 I C 2.447 178.548 176.117 -0.027 0.000 1.102 535 I CA 0.848 62.116 61.300 -0.053 0.000 1.385 535 I CB -0.192 37.743 38.000 -0.108 0.000 1.064 535 I HN 0.193 nan 8.210 nan 0.000 0.414 536 I N 0.480 121.042 120.570 -0.012 0.000 2.252 536 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 536 I C 2.465 178.694 176.117 0.187 0.000 1.102 536 I CA 1.068 62.415 61.300 0.079 0.000 1.385 536 I CB -0.324 37.709 38.000 0.055 0.000 1.064 536 I HN 0.120 nan 8.210 nan 0.000 0.414 537 K N 0.947 121.412 120.400 0.108 0.000 2.097 537 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 537 K C 2.107 178.707 176.600 -0.001 0.000 1.049 537 K CA 1.443 57.768 56.287 0.064 0.000 0.933 537 K CB -0.999 31.522 32.500 0.035 0.000 0.717 537 K HN 0.418 nan 8.250 nan 0.000 0.442 538 G N 1.562 110.361 108.800 -0.002 0.000 2.446 538 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 538 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 538 G C 1.698 176.575 174.900 -0.038 0.000 1.168 538 G CA 0.584 45.665 45.100 -0.032 0.000 0.771 538 G HN 0.183 nan 8.290 nan 0.000 0.551 539 L N -0.021 121.206 121.223 0.007 0.000 2.127 539 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 539 L C 2.991 179.847 176.870 -0.024 0.000 1.089 539 L CA 1.469 56.328 54.840 0.032 0.000 0.757 539 L CB -0.378 41.755 42.059 0.123 0.000 0.899 539 L HN 0.336 nan 8.230 nan 0.000 0.434 540 Q N 0.409 120.111 119.800 -0.163 0.000 2.135 540 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 540 Q C 1.877 177.675 176.000 -0.336 0.000 0.981 540 Q CA 1.573 56.966 55.803 -0.683 0.000 0.856 540 Q CB 0.163 28.346 28.738 -0.924 0.000 0.902 540 Q HN 0.428 nan 8.270 nan 0.000 0.425 541 K N -0.272 120.016 120.400 -0.186 0.000 2.400 541 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 541 K C 1.738 178.293 176.600 -0.076 0.000 1.033 541 K CA -0.125 56.093 56.287 -0.114 0.000 1.021 541 K CB 0.337 32.785 32.500 -0.087 0.000 0.808 541 K HN 0.201 nan 8.250 nan 0.000 0.505 542 I N 1.825 122.351 120.570 -0.073 0.000 2.163 542 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 542 I C -0.875 175.221 176.117 -0.035 0.000 1.085 542 I CA 1.533 62.797 61.300 -0.061 0.000 1.347 542 I CB -1.844 36.109 38.000 -0.078 0.000 1.044 542 I HN 0.007 nan 8.210 nan 0.000 0.408 543 P HA -0.139 nan 4.420 nan 0.000 0.215 543 P C 1.544 178.845 177.300 0.000 0.000 1.157 543 P CA 1.316 64.434 63.100 0.030 0.000 0.868 543 P CB -0.042 31.731 31.700 0.122 0.000 0.788 544 E N -0.215 119.978 120.200 -0.011 0.000 2.106 544 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 544 E C 2.083 178.669 176.600 -0.023 0.000 0.984 544 E CA 1.116 57.504 56.400 -0.020 0.000 0.806 544 E CB -0.546 29.137 29.700 -0.027 0.000 0.750 544 E HN 0.464 nan 8.360 nan 0.000 0.458 545 Q N 0.131 119.913 119.800 -0.031 0.000 2.167 545 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 545 Q C 2.342 178.322 176.000 -0.034 0.000 0.970 545 Q CA 0.752 56.536 55.803 -0.032 0.000 0.855 545 Q CB -0.040 28.675 28.738 -0.039 0.000 0.911 545 Q HN 0.300 nan 8.270 nan 0.000 0.438 546 I N 0.768 121.315 120.570 -0.039 0.000 2.252 546 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 546 I C 2.107 178.191 176.117 -0.054 0.000 1.102 546 I CA 1.167 62.436 61.300 -0.051 0.000 1.385 546 I CB -0.199 37.770 38.000 -0.051 0.000 1.064 546 I HN 0.147 nan 8.210 nan 0.000 0.414 547 K N 0.343 120.725 120.400 -0.029 0.000 2.044 547 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 547 K C 2.191 178.788 176.600 -0.005 0.000 1.049 547 K CA 1.380 57.662 56.287 -0.008 0.000 0.927 547 K CB -0.185 32.321 32.500 0.009 0.000 0.713 547 K HN 0.308 nan 8.250 nan 0.000 0.443 548 Q N 0.361 120.155 119.800 -0.009 0.000 2.084 548 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 548 Q C 2.321 178.316 176.000 -0.008 0.000 0.978 548 Q CA 1.163 56.964 55.803 -0.003 0.000 0.844 548 Q CB -0.497 28.238 28.738 -0.005 0.000 0.898 548 Q HN 0.163 nan 8.270 nan 0.000 0.426 549 V N 1.304 121.204 119.914 -0.024 0.000 2.490 549 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 549 V C 2.361 178.428 176.094 -0.045 0.000 1.061 549 V CA 1.106 63.391 62.300 -0.026 0.000 1.064 549 V CB -0.605 31.201 31.823 -0.029 0.000 0.670 549 V HN 0.261 nan 8.190 nan 0.000 0.461 550 L N -0.374 120.793 121.223 -0.094 0.000 2.265 550 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 550 L C 2.302 179.174 176.870 0.003 0.000 1.117 550 L CA 1.345 56.075 54.840 -0.185 0.000 0.782 550 L CB -0.541 41.297 42.059 -0.369 0.000 0.914 550 L HN 0.320 nan 8.230 nan 0.000 0.441 551 K N 0.036 120.460 120.400 0.039 0.000 2.504 551 K HA -0.027 4.293 4.320 -0.000 0.000 0.195 551 K C 1.693 178.326 176.600 0.056 0.000 1.036 551 K CA 0.489 56.821 56.287 0.074 0.000 0.984 551 K CB 0.028 32.559 32.500 0.052 0.000 0.788 551 K HN 0.343 nan 8.250 nan 0.000 0.488 552 L N 0.823 122.069 121.223 0.039 0.000 2.622 552 L HA -0.087 4.253 4.340 -0.000 0.000 0.233 552 L C 2.271 179.171 176.870 0.050 0.000 1.156 552 L CA 0.555 55.415 54.840 0.034 0.000 0.866 552 L CB -0.277 41.797 42.059 0.025 0.000 0.980 552 L HN 0.285 nan 8.230 nan 0.000 0.448 553 E N 0.693 120.955 120.200 0.103 0.000 2.058 553 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 553 E C 1.733 178.328 176.600 -0.008 0.000 0.997 553 E CA 1.374 57.862 56.400 0.147 0.000 0.801 553 E CB 0.198 30.110 29.700 0.354 0.000 0.746 553 E HN 0.484 nan 8.360 nan 0.000 0.450 554 N N 0.805 119.496 118.700 -0.014 0.000 2.120 554 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 554 N C 1.630 177.079 175.510 -0.101 0.000 1.024 554 N CA 1.044 54.039 53.050 -0.092 0.000 0.852 554 N CB -0.280 38.174 38.487 -0.055 0.000 1.003 554 N HN 0.155 nan 8.380 nan 0.000 0.424 555 K N 0.733 121.100 120.400 -0.055 0.000 2.063 555 K HA 0.000 4.320 4.320 -0.000 0.000 0.208 555 K C 1.927 178.491 176.600 -0.060 0.000 1.048 555 K CA 0.907 57.164 56.287 -0.050 0.000 0.928 555 K CB -0.071 32.413 32.500 -0.027 0.000 0.713 555 K HN 0.106 nan 8.250 nan 0.000 0.442 556 I N 0.675 121.215 120.570 -0.049 0.000 2.353 556 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 556 I C 2.072 178.121 176.117 -0.113 0.000 1.119 556 I CA 1.077 62.360 61.300 -0.028 0.000 1.417 556 I CB -0.097 37.939 38.000 0.060 0.000 1.078 556 I HN 0.126 nan 8.210 nan 0.000 0.421 557 K N 0.690 120.914 120.400 -0.294 0.000 2.063 557 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 557 K C 1.682 178.139 176.600 -0.237 0.000 1.048 557 K CA 1.711 57.717 56.287 -0.467 0.000 0.928 557 K CB -0.193 31.874 32.500 -0.722 0.000 0.713 557 K HN 0.255 nan 8.250 nan 0.000 0.442 558 D N 0.910 121.210 120.400 -0.166 0.000 2.117 558 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 558 D C 1.843 178.101 176.300 -0.070 0.000 0.987 558 D CA 0.797 54.734 54.000 -0.105 0.000 0.829 558 D CB -0.246 40.504 40.800 -0.083 0.000 0.961 558 D HN 0.017 nan 8.370 nan 0.000 0.460 559 L N 0.473 121.661 121.223 -0.058 0.000 2.046 559 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 559 L C 2.052 178.913 176.870 -0.016 0.000 1.077 559 L CA 1.560 56.382 54.840 -0.031 0.000 0.747 559 L CB -0.324 41.723 42.059 -0.020 0.000 0.896 559 L HN 0.047 nan 8.230 nan 0.000 0.432 560 C N -0.356 118.937 119.300 -0.011 0.000 2.481 560 C HA -0.009 4.451 4.460 -0.000 0.000 0.275 560 C C 2.310 177.308 174.990 0.012 0.000 1.419 560 C CA 0.736 59.769 59.018 0.026 0.000 1.773 560 C CB -1.819 25.977 27.740 0.094 0.000 1.862 560 C HN 0.615 nan 8.230 nan 0.000 0.530 561 N N 0.879 119.566 118.700 -0.022 0.000 2.416 561 N HA -0.052 4.688 4.740 -0.000 0.000 0.177 561 N C 1.115 176.618 175.510 -0.011 0.000 1.036 561 N CA 0.440 53.478 53.050 -0.019 0.000 0.901 561 N CB 0.085 38.547 38.487 -0.043 0.000 0.976 561 N HN 0.543 nan 8.380 nan 0.000 0.444 562 S N 0.258 115.950 115.700 -0.013 0.000 2.634 562 S HA 0.011 4.481 4.470 -0.000 0.000 0.254 562 S C 1.558 176.159 174.600 0.001 0.000 1.299 562 S CA -0.139 58.056 58.200 -0.009 0.000 0.974 562 S CB 0.867 64.060 63.200 -0.012 0.000 1.001 562 S HN 0.246 nan 8.310 nan 0.000 0.584 563 S N 0.110 115.811 115.700 0.002 0.000 2.500 563 S HA -0.122 4.348 4.470 -0.000 0.000 0.239 563 S C 1.654 176.261 174.600 0.011 0.000 0.989 563 S CA 0.895 59.099 58.200 0.007 0.000 0.951 563 S CB -0.966 62.238 63.200 0.007 0.000 0.759 563 S HN 0.713 nan 8.310 nan 0.000 0.523 564 L N 3.707 124.936 121.223 0.009 0.000 2.051 564 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 564 L C 1.957 178.839 176.870 0.019 0.000 1.076 564 L CA 2.399 57.247 54.840 0.014 0.000 0.758 564 L CB -1.073 40.992 42.059 0.011 0.000 0.890 564 L HN 0.634 nan 8.230 nan 0.000 0.433 565 N N -2.317 116.395 118.700 0.020 0.000 2.550 565 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 565 N C 0.931 176.455 175.510 0.023 0.000 1.110 565 N CA 1.284 54.347 53.050 0.023 0.000 0.912 565 N CB -0.549 37.952 38.487 0.024 0.000 0.968 565 N HN 0.417 nan 8.380 nan 0.000 0.448 566 D N -0.439 119.974 120.400 0.022 0.000 2.369 566 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 566 D C 0.085 176.402 176.300 0.029 0.000 1.077 566 D CA 0.107 54.121 54.000 0.024 0.000 0.842 566 D CB 0.214 41.025 40.800 0.019 0.000 0.947 566 D HN 0.282 nan 8.370 nan 0.000 0.509 567 Q N 0.642 120.460 119.800 0.030 0.000 2.417 567 Q HA 0.086 4.426 4.340 -0.000 0.000 0.241 567 Q C 1.338 177.366 176.000 0.047 0.000 1.008 567 Q CA 0.163 55.987 55.803 0.035 0.000 0.901 567 Q CB 1.213 29.970 28.738 0.031 0.000 1.259 567 Q HN 0.250 nan 8.270 nan 0.000 0.489 568 K N -1.230 119.202 120.400 0.053 0.000 2.334 568 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 568 K C 0.579 177.241 176.600 0.103 0.000 1.045 568 K CA 0.081 56.410 56.287 0.070 0.000 1.004 568 K CB 0.671 33.207 32.500 0.060 0.000 0.837 568 K HN 0.228 nan 8.250 nan 0.000 0.510 569 S N 0.264 116.018 115.700 0.089 0.000 2.541 569 S HA 0.540 5.010 4.470 -0.000 0.000 0.271 569 S C -1.991 172.633 174.600 0.039 0.000 1.133 569 S CA -0.925 57.333 58.200 0.097 0.000 0.876 569 S CB 1.432 64.722 63.200 0.151 0.000 1.105 569 S HN 0.309 nan 8.310 nan 0.000 0.470 570 L N 5.042 126.263 121.223 -0.003 0.000 2.439 570 L HA 0.638 4.978 4.340 -0.000 0.000 0.270 570 L C -1.708 175.142 176.870 -0.034 0.000 0.972 570 L CA -0.703 54.131 54.840 -0.011 0.000 0.836 570 L CB 1.122 43.176 42.059 -0.007 0.000 1.255 570 L HN 0.659 nan 8.230 nan 0.000 0.404 571 L N 5.428 126.644 121.223 -0.012 0.000 2.307 571 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 571 L C -1.029 175.847 176.870 0.009 0.000 1.051 571 L CA -0.753 54.085 54.840 -0.003 0.000 0.804 571 L CB 1.667 43.737 42.059 0.019 0.000 1.197 571 L HN 0.510 nan 8.230 nan 0.000 0.431 572 L N 4.419 125.664 121.223 0.036 0.000 2.356 572 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 572 L C -0.556 176.404 176.870 0.150 0.000 0.996 572 L CA -0.012 54.876 54.840 0.079 0.000 0.822 572 L CB 1.795 43.938 42.059 0.139 0.000 1.256 572 L HN 0.397 nan 8.230 nan 0.000 0.413 573 L N 2.959 124.280 121.223 0.164 0.000 2.313 573 L HA 0.930 5.270 4.340 -0.000 0.000 0.283 573 L C 0.342 177.421 176.870 0.348 0.000 1.013 573 L CA -0.289 54.676 54.840 0.208 0.000 0.816 573 L CB 1.639 43.773 42.059 0.127 0.000 1.236 573 L HN 0.752 nan 8.230 nan 0.000 0.419 574 G N 2.511 111.528 108.800 0.361 0.000 2.660 574 G HA2 0.725 4.685 3.960 -0.000 0.000 0.290 574 G HA3 0.725 4.685 3.960 -0.000 0.000 0.290 574 G C -2.022 173.067 174.900 0.315 0.000 1.432 574 G CA -0.605 44.723 45.100 0.380 0.000 0.807 574 G HN 0.521 nan 8.290 nan 0.000 0.485 575 R N -0.813 119.847 120.500 0.266 0.000 2.764 575 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 575 R C 0.841 177.248 176.300 0.178 0.000 1.014 575 R CA 0.656 56.828 56.100 0.119 0.000 0.904 575 R CB 1.433 31.731 30.300 -0.004 0.000 1.236 575 R HN 2.160 nan 8.270 nan 0.000 0.466 576 G N 1.402 110.194 108.800 -0.013 0.000 2.611 576 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.301 576 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.301 576 G C 0.306 175.262 174.900 0.094 0.000 1.233 576 G CA 0.842 45.965 45.100 0.038 0.000 0.993 576 G HN 0.638 nan 8.290 nan 0.000 0.553 577 Y N 1.132 121.534 120.300 0.171 0.000 2.256 577 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 577 Y C 3.217 179.142 175.900 0.042 0.000 1.155 577 Y CA 2.236 60.389 58.100 0.089 0.000 1.203 577 Y CB -0.077 38.435 38.460 0.088 0.000 0.980 577 Y HN 0.319 nan 8.280 nan 0.000 0.530 578 Q N -1.413 118.511 119.800 0.207 0.000 2.403 578 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 578 Q C 1.880 177.828 176.000 -0.086 0.000 0.932 578 Q CA 0.158 55.940 55.803 -0.035 0.000 0.945 578 Q CB -0.609 28.100 28.738 -0.048 0.000 1.045 578 Q HN 0.495 nan 8.270 nan 0.000 0.511 579 F N 1.594 121.501 119.950 -0.072 0.000 2.134 579 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 579 F C 2.000 177.718 175.800 -0.137 0.000 1.097 579 F CA 1.180 59.129 58.000 -0.084 0.000 1.264 579 F CB -0.273 38.691 39.000 -0.060 0.000 1.001 579 F HN 0.086 nan 8.300 nan 0.000 0.479 580 A N -0.414 122.263 122.820 -0.238 0.000 1.908 580 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 580 A C 2.201 179.540 177.584 -0.408 0.000 1.181 580 A CA 2.433 54.269 52.037 -0.334 0.000 0.627 580 A CB -1.473 17.459 19.000 -0.113 0.000 0.818 580 A HN 0.445 nan 8.150 nan 0.000 0.445 581 T N 0.355 114.692 114.554 -0.361 0.000 2.788 581 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 581 T C 2.191 176.596 174.700 -0.492 0.000 1.044 581 T CA 1.495 63.319 62.100 -0.459 0.000 1.139 581 T CB -0.468 67.960 68.868 -0.733 0.000 0.867 581 T HN 0.615 nan 8.240 nan 0.000 0.454 582 A N 1.435 123.955 122.820 -0.499 0.000 1.902 582 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 582 A C 2.326 179.735 177.584 -0.293 0.000 1.181 582 A CA 1.183 53.132 52.037 -0.147 0.000 0.623 582 A CB -0.869 18.117 19.000 -0.023 0.000 0.818 582 A HN 0.471 nan 8.150 nan 0.000 0.443 583 L N -0.965 119.902 121.223 -0.594 0.000 2.093 583 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 583 L C 2.685 179.158 176.870 -0.662 0.000 1.085 583 L CA 1.732 56.187 54.840 -0.642 0.000 0.755 583 L CB -0.417 41.117 42.059 -0.876 0.000 0.904 583 L HN 0.496 nan 8.230 nan 0.000 0.435 584 E N 0.592 120.350 120.200 -0.736 0.000 2.107 584 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 584 E C 2.084 178.559 176.600 -0.208 0.000 0.982 584 E CA 1.329 57.455 56.400 -0.458 0.000 0.809 584 E CB -0.359 29.024 29.700 -0.529 0.000 0.756 584 E HN 0.282 nan 8.360 nan 0.000 0.459 585 G N 0.608 109.315 108.800 -0.154 0.000 2.446 585 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 585 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 585 G C 1.745 176.633 174.900 -0.021 0.000 1.168 585 G CA 1.380 46.468 45.100 -0.019 0.000 0.771 585 G HN 0.461 nan 8.290 nan 0.000 0.551 586 A N 0.429 123.219 122.820 -0.050 0.000 1.908 586 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 586 A C 2.378 179.956 177.584 -0.010 0.000 1.181 586 A CA 1.844 53.854 52.037 -0.045 0.000 0.627 586 A CB -0.509 18.448 19.000 -0.072 0.000 0.818 586 A HN 0.479 nan 8.150 nan 0.000 0.445 587 L N -0.543 120.690 121.223 0.017 0.000 2.046 587 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 587 L C 2.153 179.056 176.870 0.056 0.000 1.077 587 L CA 2.074 56.960 54.840 0.078 0.000 0.747 587 L CB -0.492 41.681 42.059 0.190 0.000 0.896 587 L HN 0.164 nan 8.230 nan 0.000 0.432 588 K N -0.156 120.260 120.400 0.027 0.000 2.057 588 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 588 K C 2.202 178.821 176.600 0.032 0.000 1.049 588 K CA 1.857 58.159 56.287 0.024 0.000 0.931 588 K CB -0.508 31.995 32.500 0.005 0.000 0.714 588 K HN 0.415 nan 8.250 nan 0.000 0.440 589 I N 1.146 121.732 120.570 0.026 0.000 2.226 589 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 589 I C 2.309 178.463 176.117 0.062 0.000 1.100 589 I CA 1.344 62.661 61.300 0.029 0.000 1.374 589 I CB -0.159 37.850 38.000 0.015 0.000 1.057 589 I HN 0.146 nan 8.210 nan 0.000 0.413 590 K N 0.754 121.197 120.400 0.073 0.000 2.026 590 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 590 K C 1.995 178.707 176.600 0.186 0.000 1.048 590 K CA 1.987 58.349 56.287 0.125 0.000 0.929 590 K CB -0.237 32.326 32.500 0.106 0.000 0.713 590 K HN 0.526 nan 8.250 nan 0.000 0.439 591 E N 0.265 120.550 120.200 0.142 0.000 2.216 591 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 591 E C 1.710 178.421 176.600 0.184 0.000 0.988 591 E CA 0.788 57.289 56.400 0.168 0.000 0.834 591 E CB 0.181 29.943 29.700 0.103 0.000 0.772 591 E HN 0.143 nan 8.360 nan 0.000 0.479 592 I N 0.807 121.412 120.570 0.059 0.000 3.300 592 I HA 0.035 4.205 4.170 -0.000 0.000 0.279 592 I C 1.740 177.666 176.117 -0.318 0.000 1.172 592 I CA 0.517 61.758 61.300 -0.098 0.000 1.431 592 I CB -0.126 37.844 38.000 -0.050 0.000 1.240 592 I HN 0.049 nan 8.210 nan 0.000 0.453 593 S N -0.176 115.427 115.700 -0.161 0.000 2.524 593 S HA 0.046 4.516 4.470 -0.000 0.000 0.216 593 S C -0.022 174.538 174.600 -0.067 0.000 0.987 593 S CA -0.277 57.819 58.200 -0.173 0.000 0.909 593 S CB 0.023 63.193 63.200 -0.051 0.000 0.781 593 S HN 0.319 nan 8.310 nan 0.000 0.521 594 Y N 0.307 120.614 120.300 0.011 0.000 3.168 594 Y HA -0.180 4.370 4.550 0.000 0.000 0.207 594 Y C -0.053 175.868 175.900 0.034 0.000 1.280 594 Y CA 0.153 58.266 58.100 0.022 0.000 1.235 594 Y CB -2.442 36.026 38.460 0.013 0.000 1.370 594 Y HN 0.406 nan 8.280 nan 0.000 0.537 595 M N 0.245 119.954 119.600 0.181 0.000 2.395 595 M HA 0.387 4.867 4.480 -0.000 0.000 0.307 595 M C 0.129 176.518 176.300 0.148 0.000 1.091 595 M CA -0.724 54.657 55.300 0.136 0.000 0.919 595 M CB 1.476 34.126 32.600 0.083 0.000 1.662 595 M HN 0.373 nan 8.290 nan 0.000 0.440 596 H N 2.194 121.299 119.070 0.057 0.000 2.897 596 H HA 0.208 4.764 4.556 -0.000 0.000 0.347 596 H C -1.424 173.932 175.328 0.047 0.000 1.068 596 H CA 0.901 56.978 56.048 0.048 0.000 1.426 596 H CB 0.840 30.625 29.762 0.037 0.000 1.410 596 H HN 0.695 nan 8.280 nan 0.000 0.597 597 S N 3.009 118.378 115.700 -0.551 0.000 2.550 597 S HA 0.273 4.743 4.470 -0.000 0.000 0.270 597 S C -1.527 172.792 174.600 -0.469 0.000 1.145 597 S CA -0.842 57.121 58.200 -0.395 0.000 0.852 597 S CB 1.974 65.091 63.200 -0.139 0.000 1.119 597 S HN 0.831 nan 8.310 nan 0.000 0.465 598 E N 1.453 121.498 120.200 -0.259 0.000 2.275 598 E HA 0.551 4.901 4.350 -0.000 0.000 0.270 598 E C -0.590 175.992 176.600 -0.031 0.000 0.882 598 E CA -0.802 55.526 56.400 -0.121 0.000 0.758 598 E CB 1.647 31.312 29.700 -0.059 0.000 1.195 598 E HN 0.765 nan 8.360 nan 0.000 0.419 599 G N 2.195 110.987 108.800 -0.014 0.000 2.320 599 G HA2 0.469 4.429 3.960 -0.000 0.000 0.300 599 G HA3 0.469 4.429 3.960 -0.000 0.000 0.300 599 G C -0.717 174.279 174.900 0.160 0.000 1.126 599 G CA -0.269 44.835 45.100 0.008 0.000 0.896 599 G HN 0.281 nan 8.290 nan 0.000 0.436 600 V N 3.539 123.589 119.914 0.227 0.000 2.555 600 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 600 V C -0.075 176.211 176.094 0.320 0.000 1.038 600 V CA -0.917 61.532 62.300 0.249 0.000 0.887 600 V CB 1.828 33.733 31.823 0.137 0.000 0.991 600 V HN 0.687 nan 8.190 nan 0.000 0.434 601 L N 4.885 126.214 121.223 0.176 0.000 2.385 601 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 601 L C 0.851 177.718 176.870 -0.004 0.000 1.106 601 L CA 0.335 55.143 54.840 -0.054 0.000 0.856 601 L CB 0.456 42.267 42.059 -0.413 0.000 1.186 601 L HN 0.821 nan 8.230 nan 0.000 0.453 602 A N 4.442 127.293 122.820 0.052 0.000 2.545 602 A HA 0.439 4.759 4.320 -0.000 0.000 0.253 602 A C 1.384 178.975 177.584 0.012 0.000 1.074 602 A CA 0.426 52.500 52.037 0.061 0.000 0.760 602 A CB -0.784 18.282 19.000 0.111 0.000 1.005 602 A HN 1.711 nan 8.150 nan 0.000 0.506 603 G N 2.112 110.921 108.800 0.015 0.000 2.153 603 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 603 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 603 G C 0.689 175.575 174.900 -0.023 0.000 0.994 603 G CA 1.034 46.136 45.100 0.003 0.000 0.698 603 G HN 0.961 nan 8.290 nan 0.000 0.521 604 E N -0.720 119.458 120.200 -0.038 0.000 2.046 604 E HA 0.216 4.566 4.350 -0.000 0.000 0.190 604 E C 1.610 178.189 176.600 -0.035 0.000 0.982 604 E CA 0.558 56.923 56.400 -0.059 0.000 0.800 604 E CB -0.080 29.565 29.700 -0.091 0.000 0.756 604 E HN 0.485 nan 8.360 nan 0.000 0.449 618 P HA 0.544 nan 4.420 nan 0.000 0.271 618 P C -0.936 176.367 177.300 0.004 0.000 1.216 618 P CA 0.132 63.237 63.100 0.009 0.000 0.776 618 P CB 0.722 32.426 31.700 0.008 0.000 0.881 619 I N 2.677 123.245 120.570 -0.003 0.000 2.466 619 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 619 I C -0.203 175.890 176.117 -0.039 0.000 1.026 619 I CA -0.632 60.661 61.300 -0.011 0.000 1.078 619 I CB 1.733 39.733 38.000 0.001 0.000 1.249 619 I HN 0.144 nan 8.210 nan 0.000 0.429 620 I N 5.304 125.831 120.570 -0.071 0.000 2.377 620 I HA 0.640 4.810 4.170 -0.000 0.000 0.293 620 I C 0.031 176.021 176.117 -0.211 0.000 0.987 620 I CA -0.341 60.860 61.300 -0.166 0.000 1.185 620 I CB 1.747 39.611 38.000 -0.227 0.000 1.341 620 I HN 0.621 nan 8.210 nan 0.000 0.455 621 A N 6.496 129.174 122.820 -0.237 0.000 2.343 621 A HA 0.732 5.052 4.320 -0.000 0.000 0.316 621 A C -1.062 176.358 177.584 -0.273 0.000 1.104 621 A CA -0.389 51.555 52.037 -0.155 0.000 0.768 621 A CB 0.514 19.493 19.000 -0.035 0.000 1.213 621 A HN 0.504 nan 8.150 nan 0.000 0.456 622 F N 1.837 121.826 119.950 0.065 0.000 2.421 622 F HA 0.490 5.017 4.527 -0.000 0.000 0.358 622 F C 1.033 176.880 175.800 0.078 0.000 1.115 622 F CA 0.447 58.491 58.000 0.073 0.000 1.160 622 F CB 1.721 40.776 39.000 0.091 0.000 1.123 622 F HN 0.642 nan 8.300 nan 0.000 0.508 623 A N 1.762 124.692 122.820 0.184 0.000 2.594 623 A HA 0.252 4.572 4.320 -0.000 0.000 0.292 623 A C 0.469 178.113 177.584 0.101 0.000 1.026 623 A CA -0.370 51.740 52.037 0.123 0.000 0.983 623 A CB -0.789 18.245 19.000 0.058 0.000 1.233 623 A HN 0.621 nan 8.150 nan 0.000 0.519 624 T N -2.172 112.465 114.554 0.139 0.000 2.856 624 T HA 0.217 4.567 4.350 -0.000 0.000 0.306 624 T C 1.089 175.825 174.700 0.059 0.000 1.062 624 T CA -0.208 61.949 62.100 0.096 0.000 1.083 624 T CB 0.768 69.706 68.868 0.116 0.000 0.984 624 T HN 0.397 nan 8.240 nan 0.000 0.542 625 R N 1.080 121.596 120.500 0.026 0.000 2.127 625 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 625 R C 2.242 178.523 176.300 -0.031 0.000 1.134 625 R CA 1.649 57.744 56.100 -0.010 0.000 0.975 625 R CB -0.388 29.905 30.300 -0.011 0.000 0.865 625 R HN 0.870 nan 8.270 nan 0.000 0.447 626 D N -0.336 120.074 120.400 0.016 0.000 2.218 626 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 626 D C 0.593 176.928 176.300 0.058 0.000 0.976 626 D CA 1.006 55.047 54.000 0.068 0.000 0.853 626 D CB 0.027 40.892 40.800 0.108 0.000 0.939 626 D HN 0.030 nan 8.370 nan 0.000 0.481 627 S N -0.347 115.368 115.700 0.024 0.000 2.941 627 S HA 0.158 4.628 4.470 -0.000 0.000 0.251 627 S C 0.045 174.634 174.600 -0.019 0.000 1.029 627 S CA -0.577 57.652 58.200 0.048 0.000 1.062 627 S CB 0.396 63.784 63.200 0.314 0.000 0.977 627 S HN 0.058 nan 8.310 nan 0.000 0.552 628 L N 2.947 124.062 121.223 -0.180 0.000 2.423 628 L HA 0.499 4.839 4.340 -0.000 0.000 0.249 628 L C -0.887 175.888 176.870 -0.158 0.000 1.276 628 L CA -0.261 54.528 54.840 -0.085 0.000 1.199 628 L CB -1.410 40.615 42.059 -0.057 0.000 1.407 628 L HN 0.097 nan 8.230 nan 0.000 0.410 629 F N 2.783 122.758 119.950 0.042 0.000 2.370 629 F HA 0.343 4.870 4.527 -0.000 0.000 0.324 629 F C -0.698 175.113 175.800 0.018 0.000 1.116 629 F CA -1.540 56.474 58.000 0.024 0.000 1.123 629 F CB -0.134 38.874 39.000 0.014 0.000 1.238 629 F HN 0.244 nan 8.300 nan 0.000 0.536 630 P HA -0.222 nan 4.420 nan 0.000 0.216 630 P C 1.156 178.520 177.300 0.107 0.000 1.157 630 P CA 2.113 65.284 63.100 0.119 0.000 0.880 630 P CB 0.109 31.868 31.700 0.098 0.000 0.791 631 K N -0.801 119.670 120.400 0.118 0.000 2.147 631 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 631 K C 1.908 178.557 176.600 0.081 0.000 1.049 631 K CA 1.025 57.350 56.287 0.064 0.000 0.936 631 K CB -0.619 31.884 32.500 0.005 0.000 0.722 631 K HN 0.026 nan 8.250 nan 0.000 0.446 632 V N 1.262 121.260 119.914 0.140 0.000 2.307 632 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 632 V C 2.308 178.453 176.094 0.085 0.000 1.045 632 V CA 1.430 63.810 62.300 0.133 0.000 1.024 632 V CB -0.312 31.626 31.823 0.193 0.000 0.651 632 V HN 0.333 nan 8.190 nan 0.000 0.449 633 M N -0.117 119.529 119.600 0.076 0.000 2.117 633 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 633 M C 2.432 178.750 176.300 0.030 0.000 1.065 633 M CA 1.716 57.041 55.300 0.041 0.000 1.114 633 M CB -1.514 31.107 32.600 0.034 0.000 1.361 633 M HN 0.370 nan 8.290 nan 0.000 0.408 634 S N 0.872 116.594 115.700 0.036 0.000 2.359 634 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 634 S C 2.096 176.710 174.600 0.023 0.000 1.035 634 S CA 1.412 59.627 58.200 0.025 0.000 1.018 634 S CB -0.449 62.766 63.200 0.025 0.000 0.876 634 S HN 0.580 nan 8.310 nan 0.000 0.448 635 A N 1.365 124.204 122.820 0.030 0.000 1.883 635 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 635 A C 2.097 179.695 177.584 0.023 0.000 1.186 635 A CA 1.383 53.438 52.037 0.030 0.000 0.624 635 A CB -0.742 18.284 19.000 0.043 0.000 0.822 635 A HN 0.494 nan 8.150 nan 0.000 0.444 636 I N -0.662 119.920 120.570 0.021 0.000 2.252 636 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 636 I C 2.513 178.627 176.117 -0.006 0.000 1.102 636 I CA 1.512 62.814 61.300 0.003 0.000 1.385 636 I CB -0.459 37.536 38.000 -0.007 0.000 1.064 636 I HN 0.440 nan 8.210 nan 0.000 0.414 637 E N 0.539 120.738 120.200 -0.002 0.000 2.058 637 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 637 E C 2.210 178.811 176.600 0.002 0.000 0.997 637 E CA 1.268 57.665 56.400 -0.004 0.000 0.801 637 E CB -0.145 29.556 29.700 0.001 0.000 0.746 637 E HN 0.536 nan 8.360 nan 0.000 0.450 638 Q N 0.240 120.044 119.800 0.007 0.000 2.112 638 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 638 Q C 2.389 178.395 176.000 0.009 0.000 0.987 638 Q CA 1.519 57.328 55.803 0.009 0.000 0.858 638 Q CB -0.087 28.658 28.738 0.012 0.000 0.905 638 Q HN 0.181 nan 8.270 nan 0.000 0.420 639 V N 0.868 120.787 119.914 0.009 0.000 2.307 639 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 639 V C 2.590 178.689 176.094 0.008 0.000 1.045 639 V CA 2.158 64.464 62.300 0.010 0.000 1.024 639 V CB -1.096 30.733 31.823 0.010 0.000 0.651 639 V HN 0.610 nan 8.190 nan 0.000 0.449 640 T N -0.996 113.560 114.554 0.002 0.000 2.867 640 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 640 T C 1.907 176.611 174.700 0.007 0.000 1.057 640 T CA 1.321 63.423 62.100 0.003 0.000 1.136 640 T CB -0.440 68.421 68.868 -0.012 0.000 0.874 640 T HN 0.446 nan 8.240 nan 0.000 0.466 641 A N 2.220 125.043 122.820 0.006 0.000 1.972 641 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 641 A C 2.350 179.940 177.584 0.009 0.000 1.169 641 A CA 0.902 52.944 52.037 0.007 0.000 0.635 641 A CB -0.510 18.494 19.000 0.006 0.000 0.810 641 A HN 0.547 nan 8.150 nan 0.000 0.446 642 R N -0.538 119.968 120.500 0.010 0.000 2.449 642 R HA 0.075 4.415 4.340 -0.000 0.000 0.262 642 R C -0.194 176.114 176.300 0.013 0.000 1.006 642 R CA 0.401 56.508 56.100 0.012 0.000 1.104 642 R CB -0.266 30.041 30.300 0.012 0.000 1.206 642 R HN 0.441 nan 8.270 nan 0.000 0.538 643 D N 0.339 120.747 120.400 0.015 0.000 2.702 643 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 643 D C 1.137 177.449 176.300 0.020 0.000 1.164 643 D CA 0.966 54.977 54.000 0.019 0.000 0.638 643 D CB -0.867 39.944 40.800 0.017 0.000 1.041 643 D HN 0.497 nan 8.370 nan 0.000 0.422 644 G N 0.277 109.089 108.800 0.019 0.000 2.509 644 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 644 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 644 G C 0.689 175.604 174.900 0.025 0.000 1.124 644 G CA 0.545 45.657 45.100 0.020 0.000 0.776 644 G HN 0.553 nan 8.290 nan 0.000 0.547 645 R N -0.654 119.867 120.500 0.036 0.000 3.209 645 R HA -0.123 4.217 4.340 -0.000 0.000 0.252 645 R C -2.404 173.924 176.300 0.047 0.000 0.958 645 R CA 0.334 56.465 56.100 0.050 0.000 0.651 645 R CB -2.027 28.292 30.300 0.033 0.000 1.142 645 R HN 0.383 nan 8.270 nan 0.000 0.441 646 P HA 0.116 nan 4.420 nan 0.000 0.272 646 P C 0.136 177.460 177.300 0.041 0.000 1.223 646 P CA 0.011 63.127 63.100 0.026 0.000 0.784 646 P CB 0.733 32.437 31.700 0.006 0.000 0.923 647 I N 1.510 122.079 120.570 -0.002 0.000 2.331 647 I HA 0.221 4.390 4.170 -0.000 0.000 0.292 647 I C 0.012 176.099 176.117 -0.050 0.000 0.998 647 I CA -0.796 60.496 61.300 -0.014 0.000 1.267 647 I CB 1.430 39.404 38.000 -0.044 0.000 1.386 647 I HN -0.004 nan 8.210 nan 0.000 0.476 648 V N 7.788 127.694 119.914 -0.013 0.000 2.448 648 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 648 V C 0.037 176.101 176.094 -0.051 0.000 1.025 648 V CA -0.515 61.761 62.300 -0.039 0.000 0.859 648 V CB 1.864 33.689 31.823 0.003 0.000 0.988 648 V HN 0.475 nan 8.190 nan 0.000 0.431 649 I N 5.740 126.243 120.570 -0.113 0.000 2.312 649 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 649 I C 0.136 176.271 176.117 0.031 0.000 1.008 649 I CA -0.130 61.138 61.300 -0.053 0.000 1.226 649 I CB 0.837 38.769 38.000 -0.114 0.000 1.371 649 I HN 0.843 nan 8.210 nan 0.000 0.468 650 C N 2.334 121.660 119.300 0.043 0.000 3.236 650 C HA 0.540 5.000 4.460 -0.000 0.000 0.312 650 C C -0.360 174.657 174.990 0.046 0.000 1.374 650 C CA -1.261 57.788 59.018 0.051 0.000 1.455 650 C CB 0.928 28.689 27.740 0.036 0.000 1.834 650 C HN 0.732 nan 8.230 nan 0.000 0.460 651 N N 0.747 119.470 118.700 0.039 0.000 2.508 651 N HA 0.278 5.018 4.740 -0.000 0.000 0.264 651 N C -0.575 174.948 175.510 0.022 0.000 1.216 651 N CA -0.110 52.957 53.050 0.028 0.000 0.943 651 N CB 0.412 38.911 38.487 0.021 0.000 1.113 651 N HN 0.705 nan 8.380 nan 0.000 0.447 652 E N 0.721 120.931 120.200 0.017 0.000 2.966 652 E HA -0.113 4.237 4.350 -0.000 0.000 0.254 652 E C 1.047 177.655 176.600 0.012 0.000 0.923 652 E CA 0.733 57.141 56.400 0.013 0.000 0.960 652 E CB -0.058 29.647 29.700 0.008 0.000 0.901 652 E HN 0.890 nan 8.360 nan 0.000 0.525 653 G N 3.338 112.147 108.800 0.015 0.000 2.225 653 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 653 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 653 G C -0.157 174.753 174.900 0.016 0.000 0.988 653 G CA 0.040 45.149 45.100 0.014 0.000 0.625 653 G HN 0.573 nan 8.290 nan 0.000 0.527 654 D N 1.145 121.556 120.400 0.018 0.000 2.350 654 D HA 0.591 5.231 4.640 -0.000 0.000 0.249 654 D C 0.469 176.783 176.300 0.023 0.000 1.119 654 D CA 0.890 54.900 54.000 0.016 0.000 0.886 654 D CB 1.410 42.219 40.800 0.014 0.000 1.195 654 D HN 0.703 nan 8.370 nan 0.000 0.437 655 A N 3.413 126.243 122.820 0.017 0.000 2.322 655 A HA 0.259 4.579 4.320 -0.000 0.000 0.327 655 A C 0.957 178.533 177.584 -0.014 0.000 1.394 655 A CA -0.516 51.532 52.037 0.018 0.000 0.921 655 A CB -0.024 18.991 19.000 0.025 0.000 1.153 655 A HN 0.460 nan 8.150 nan 0.000 0.523 656 I N 1.912 122.459 120.570 -0.038 0.000 2.584 656 I HA 0.114 4.284 4.170 -0.000 0.000 0.255 656 I C 0.595 176.642 176.117 -0.118 0.000 1.145 656 I CA 1.258 62.521 61.300 -0.062 0.000 1.462 656 I CB -0.624 37.345 38.000 -0.053 0.000 1.102 656 I HN 0.480 nan 8.210 nan 0.000 0.433 657 I N -0.175 120.259 120.570 -0.225 0.000 2.509 657 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 657 I C 0.444 176.453 176.117 -0.179 0.000 1.020 657 I CA -0.359 60.753 61.300 -0.313 0.000 1.088 657 I CB 2.149 39.707 38.000 -0.736 0.000 1.267 657 I HN -0.138 nan 8.210 nan 0.000 0.430 663 H N 0.687 119.751 119.070 -0.009 0.000 2.987 663 H HA 0.805 5.361 4.556 -0.000 0.000 0.316 663 H C -1.182 174.137 175.328 -0.016 0.000 1.380 663 H CA -0.668 55.373 56.048 -0.013 0.000 1.160 663 H CB 1.871 31.625 29.762 -0.012 0.000 1.865 663 H HN 0.404 nan 8.280 nan 0.000 0.521 664 T N 1.729 116.285 114.554 0.003 0.000 2.823 664 T HA 0.505 4.855 4.350 -0.000 0.000 0.279 664 T C -0.603 174.123 174.700 0.044 0.000 0.998 664 T CA -0.633 61.437 62.100 -0.051 0.000 0.994 664 T CB 1.496 70.348 68.868 -0.027 0.000 0.960 664 T HN 0.657 nan 8.240 nan 0.000 0.448 665 T N 3.534 118.094 114.554 0.010 0.000 2.807 665 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 665 T C -0.562 174.146 174.700 0.014 0.000 0.993 665 T CA -0.575 61.558 62.100 0.056 0.000 0.970 665 T CB 0.513 69.430 68.868 0.081 0.000 0.950 665 T HN 0.333 nan 8.240 nan 0.000 0.441 666 L N 3.520 124.750 121.223 0.012 0.000 2.345 666 L HA 0.444 4.783 4.340 -0.000 0.000 0.274 666 L C 0.206 177.086 176.870 0.017 0.000 0.999 666 L CA -0.658 54.185 54.840 0.006 0.000 0.849 666 L CB 1.387 43.444 42.059 -0.004 0.000 1.220 666 L HN 0.559 nan 8.230 nan 0.000 0.422 667 E N 2.674 122.885 120.200 0.018 0.000 2.249 667 E HA 0.490 4.840 4.350 -0.000 0.000 0.280 667 E C -0.685 175.928 176.600 0.023 0.000 1.016 667 E CA -0.496 55.918 56.400 0.023 0.000 0.830 667 E CB 2.371 32.083 29.700 0.019 0.000 1.081 667 E HN 0.367 nan 8.360 nan 0.000 0.395 668 V N 0.240 120.171 119.914 0.028 0.000 2.914 668 V HA 0.602 4.722 4.120 -0.000 0.000 0.314 668 V C -2.751 173.353 176.094 0.016 0.000 1.084 668 V CA -3.127 59.188 62.300 0.025 0.000 0.963 668 V CB 1.596 33.444 31.823 0.042 0.000 1.025 668 V HN 0.452 nan 8.190 nan 0.000 0.432 669 P HA 0.186 nan 4.420 nan 0.000 0.269 669 P C -0.593 176.705 177.300 -0.003 0.000 1.209 669 P CA 0.095 63.194 63.100 -0.003 0.000 0.776 669 P CB 0.411 32.104 31.700 -0.012 0.000 0.876 670 E N 1.059 121.255 120.200 -0.006 0.000 2.259 670 E HA 0.274 4.624 4.350 -0.000 0.000 0.281 670 E C -0.394 176.193 176.600 -0.022 0.000 1.027 670 E CA -0.130 56.264 56.400 -0.009 0.000 0.838 670 E CB 0.629 30.325 29.700 -0.007 0.000 1.066 670 E HN 0.310 nan 8.360 nan 0.000 0.401 671 T N 1.894 116.429 114.554 -0.032 0.000 2.773 671 T HA 0.326 4.676 4.350 -0.000 0.000 0.278 671 T C -0.610 174.057 174.700 -0.056 0.000 1.011 671 T CA -0.610 61.462 62.100 -0.047 0.000 1.014 671 T CB 1.071 69.901 68.868 -0.062 0.000 1.293 671 T HN 0.229 nan 8.240 nan 0.000 0.554 672 V N 3.570 123.444 119.914 -0.067 0.000 2.788 672 V HA 0.046 4.166 4.120 -0.000 0.000 0.307 672 V C 1.627 177.642 176.094 -0.132 0.000 1.069 672 V CA 0.635 62.888 62.300 -0.078 0.000 1.173 672 V CB 0.566 32.345 31.823 -0.074 0.000 0.925 672 V HN 1.061 nan 8.190 nan 0.000 0.492 673 D N 3.587 123.902 120.400 -0.141 0.000 2.154 673 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 673 D C 1.787 177.685 176.300 -0.671 0.000 1.003 673 D CA 2.296 56.140 54.000 -0.261 0.000 0.849 673 D CB -0.885 39.864 40.800 -0.085 0.000 0.942 673 D HN 0.773 nan 8.370 nan 0.000 0.446 674 C N -0.701 118.176 119.300 -0.705 0.000 2.491 674 C HA 0.291 4.751 4.460 -0.000 0.000 0.277 674 C C 2.352 177.199 174.990 -0.239 0.000 1.455 674 C CA -0.432 58.108 59.018 -0.797 0.000 1.758 674 C CB -1.686 25.860 27.740 -0.324 0.000 1.745 674 C HN 0.349 nan 8.230 nan 0.000 0.558 675 L N -0.077 121.044 121.223 -0.170 0.000 2.664 675 L HA 0.130 4.470 4.340 -0.000 0.000 0.233 675 L C 2.681 179.484 176.870 -0.112 0.000 1.113 675 L CA 0.266 55.053 54.840 -0.089 0.000 0.896 675 L CB -0.599 41.390 42.059 -0.116 0.000 1.163 675 L HN 0.243 nan 8.230 nan 0.000 0.497 676 Q N 1.381 121.122 119.800 -0.098 0.000 2.181 676 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 676 Q C 2.132 178.136 176.000 0.006 0.000 0.980 676 Q CA 1.962 57.737 55.803 -0.046 0.000 0.862 676 Q CB -0.403 28.318 28.738 -0.029 0.000 0.905 676 Q HN 0.403 nan 8.270 nan 0.000 0.429 677 G N 0.015 108.873 108.800 0.096 0.000 2.462 677 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.220 677 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.220 677 G C 1.227 176.177 174.900 0.083 0.000 1.121 677 G CA 0.858 46.075 45.100 0.196 0.000 0.758 677 G HN 0.401 nan 8.290 nan 0.000 0.559 678 L N -0.405 120.657 121.223 -0.268 0.000 2.141 678 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 678 L C 2.721 179.518 176.870 -0.121 0.000 1.094 678 L CA 0.549 55.161 54.840 -0.380 0.000 0.763 678 L CB -0.192 41.535 42.059 -0.553 0.000 0.908 678 L HN 0.206 nan 8.230 nan 0.000 0.437 679 L N -1.117 120.062 121.223 -0.074 0.000 2.202 679 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 679 L C 1.998 178.894 176.870 0.043 0.000 1.083 679 L CA 0.395 55.222 54.840 -0.020 0.000 0.790 679 L CB -0.490 41.557 42.059 -0.020 0.000 0.942 679 L HN 0.229 nan 8.230 nan 0.000 0.452 680 N N 0.032 118.782 118.700 0.082 0.000 2.381 680 N HA -0.143 4.596 4.740 -0.000 0.000 0.182 680 N C 1.696 177.333 175.510 0.213 0.000 1.025 680 N CA 0.775 53.936 53.050 0.184 0.000 0.888 680 N CB -0.257 38.358 38.487 0.215 0.000 0.965 680 N HN 0.084 nan 8.380 nan 0.000 0.438 681 V N 0.960 120.955 119.914 0.135 0.000 2.871 681 V HA -0.059 4.061 4.120 -0.000 0.000 0.256 681 V C 1.749 177.896 176.094 0.088 0.000 1.082 681 V CA 0.712 63.078 62.300 0.111 0.000 1.105 681 V CB -0.261 31.637 31.823 0.125 0.000 0.713 681 V HN 0.120 nan 8.190 nan 0.000 0.473 682 I N 1.209 121.820 120.570 0.069 0.000 2.179 682 I HA -0.084 4.086 4.170 -0.000 0.000 0.242 682 I C 0.077 176.217 176.117 0.039 0.000 1.088 682 I CA 1.603 62.917 61.300 0.023 0.000 1.357 682 I CB -2.852 35.135 38.000 -0.022 0.000 1.051 682 I HN 0.356 nan 8.210 nan 0.000 0.409 683 P HA -0.130 nan 4.420 nan 0.000 0.218 683 P C 2.152 179.507 177.300 0.091 0.000 1.148 683 P CA 1.070 64.215 63.100 0.074 0.000 0.822 683 P CB -0.012 31.728 31.700 0.066 0.000 0.784 684 L N -0.517 120.768 121.223 0.104 0.000 2.093 684 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 684 L C 2.386 179.302 176.870 0.077 0.000 1.085 684 L CA 1.905 56.802 54.840 0.095 0.000 0.755 684 L CB -1.576 40.559 42.059 0.126 0.000 0.904 684 L HN 0.125 nan 8.230 nan 0.000 0.435 685 Q N -0.483 119.353 119.800 0.060 0.000 2.061 685 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 685 Q C 2.345 178.412 176.000 0.112 0.000 0.984 685 Q CA 1.308 57.143 55.803 0.053 0.000 0.846 685 Q CB -0.136 28.613 28.738 0.020 0.000 0.902 685 Q HN 0.453 nan 8.270 nan 0.000 0.421 686 L N 0.050 121.359 121.223 0.143 0.000 2.072 686 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 686 L C 2.294 179.385 176.870 0.368 0.000 1.079 686 L CA 0.765 55.781 54.840 0.293 0.000 0.752 686 L CB -0.282 41.952 42.059 0.292 0.000 0.906 686 L HN 0.247 nan 8.230 nan 0.000 0.436 687 I N -0.292 120.417 120.570 0.232 0.000 2.179 687 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 687 I C 2.808 179.014 176.117 0.150 0.000 1.088 687 I CA 1.678 63.092 61.300 0.191 0.000 1.357 687 I CB -0.340 37.724 38.000 0.106 0.000 1.051 687 I HN 0.349 nan 8.210 nan 0.000 0.409 688 S N 0.261 116.025 115.700 0.108 0.000 2.382 688 S HA -0.270 4.200 4.470 -0.000 0.000 0.228 688 S C 2.117 176.728 174.600 0.018 0.000 1.027 688 S CA 1.019 59.250 58.200 0.051 0.000 0.991 688 S CB -0.881 62.342 63.200 0.038 0.000 0.823 688 S HN 0.539 nan 8.310 nan 0.000 0.469 689 Y N 0.979 121.237 120.300 -0.070 0.000 2.133 689 Y HA -0.005 4.545 4.550 -0.000 0.000 0.287 689 Y C 1.941 177.679 175.900 -0.271 0.000 1.134 689 Y CA 1.215 59.182 58.100 -0.221 0.000 1.133 689 Y CB -0.817 37.473 38.460 -0.283 0.000 0.987 689 Y HN 0.286 nan 8.280 nan 0.000 0.502 690 W N 0.281 121.491 121.300 -0.150 0.000 2.402 690 W HA -0.110 4.550 4.660 0.000 0.000 0.286 690 W C 2.296 178.706 176.519 -0.181 0.000 1.221 690 W CA 1.008 58.224 57.345 -0.215 0.000 1.257 690 W CB -0.393 29.062 29.460 -0.009 0.000 1.120 690 W HN 0.069 nan 8.180 nan 0.000 0.551 691 L N -0.066 121.207 121.223 0.083 0.000 2.042 691 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 691 L C 2.639 179.460 176.870 -0.082 0.000 1.076 691 L CA 1.448 56.297 54.840 0.015 0.000 0.749 691 L CB -1.188 40.878 42.059 0.012 0.000 0.893 691 L HN 0.028 nan 8.230 nan 0.000 0.432 692 A N -0.436 122.264 122.820 -0.200 0.000 1.873 692 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 692 A C 2.315 179.725 177.584 -0.290 0.000 1.186 692 A CA 1.696 53.557 52.037 -0.293 0.000 0.616 692 A CB -0.849 17.914 19.000 -0.394 0.000 0.823 692 A HN 0.177 nan 8.150 nan 0.000 0.442 693 V N 1.237 120.911 119.914 -0.399 0.000 2.287 693 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 693 V C 2.290 178.346 176.094 -0.063 0.000 1.053 693 V CA 2.201 64.332 62.300 -0.283 0.000 1.027 693 V CB -0.950 30.609 31.823 -0.440 0.000 0.646 693 V HN 0.584 nan 8.190 nan 0.000 0.447 694 N N 0.037 118.740 118.700 0.006 0.000 2.309 694 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 694 N C 1.768 177.281 175.510 0.005 0.000 1.018 694 N CA 1.004 54.078 53.050 0.041 0.000 0.876 694 N 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