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 2v4m_1_B DATA FIRST_RESID 337 DATA SEQUENCE GNFSSFMQKE IFEQPESVVN TMRGRVNFDD YTVNLGGLKD HIKEIQRCRR DATA SEQUENCE LILIACGTSY HAGVATRQVL EELTELPVMV ELASDFLDRN TPVFRDDVCF DATA SEQUENCE FLSQSGETAD TLMGLRYCKE RGALTVGITN TVGSSISRET DCGVHINAGP DATA SEQUENCE EIGVASTKAY TSQFVSLVMF ALMMCDDRIS MQERRKEIML GLKRLPDLIK DATA SEQUENCE EVLSMDDEIQ KLATELYHQK SVLIMGRGYH YATCLEGALK IKEITYMHSE DATA SEQUENCE GILAGELKHG PLALVDKLMP VIMIIMRDHT YAKCQNALQQ VVARQGRPVV DATA SEQUENCE ICDKEDTETI KNTKRTIKVP HSVDCLQGIL SVIPLQLLAF HLAVLRGYDV DATA SEQUENCE D 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 337 G HA2 0.000 nan 3.960 nan 0.000 0.244 337 G HA3 0.000 3.894 3.960 -0.110 0.000 0.244 337 G C 0.000 174.904 174.900 0.007 0.000 0.946 337 G CA 0.000 45.133 45.100 0.056 0.000 0.502 338 N N 0.162 118.874 118.700 0.020 0.000 2.463 338 N HA 0.263 4.937 4.740 -0.110 0.000 0.183 338 N C 0.369 175.735 175.510 -0.239 0.000 1.064 338 N CA 0.208 53.158 53.050 -0.165 0.000 0.879 338 N CB 0.161 38.454 38.487 -0.323 0.000 1.148 338 N HN 0.374 nan 8.380 nan 0.000 0.451 339 F N 0.170 120.051 119.950 -0.114 0.000 2.352 339 F HA 0.280 4.782 4.527 -0.042 0.000 0.304 339 F C 2.160 177.892 175.800 -0.113 0.000 1.215 339 F CA -0.267 57.658 58.000 -0.124 0.000 1.121 339 F CB 0.297 39.210 39.000 -0.144 0.000 1.329 339 F HN -0.103 nan 8.300 nan 0.000 0.528 340 S N -0.425 115.363 115.700 0.146 0.000 2.335 340 S HA -0.033 4.371 4.470 -0.110 0.000 0.217 340 S C 0.785 175.405 174.600 0.033 0.000 1.032 340 S CA 0.823 59.075 58.200 0.086 0.000 0.985 340 S CB -0.230 63.070 63.200 0.167 0.000 0.896 340 S HN 0.477 nan 8.310 nan 0.000 0.445 341 S N 0.484 116.226 115.700 0.071 0.000 2.617 341 S HA 0.510 4.913 4.470 -0.110 0.000 0.283 341 S C 0.321 174.895 174.600 -0.043 0.000 1.189 341 S CA -0.585 57.638 58.200 0.038 0.000 1.036 341 S CB 0.946 64.246 63.200 0.167 0.000 1.014 341 S HN 0.381 nan 8.310 nan 0.000 0.522 342 F N 1.572 121.543 119.950 0.035 0.000 2.095 342 F HA -0.145 4.322 4.527 -0.100 0.000 0.298 342 F C 2.421 178.186 175.800 -0.059 0.000 1.104 342 F CA 1.408 59.410 58.000 0.003 0.000 1.232 342 F CB -0.421 38.592 39.000 0.020 0.000 0.987 342 F HN 0.588 nan 8.300 nan 0.000 0.475 343 M N -0.061 119.621 119.600 0.137 0.000 2.073 343 M HA -0.333 4.081 4.480 -0.110 0.000 0.258 343 M C 2.392 178.584 176.300 -0.180 0.000 1.070 343 M CA 2.030 57.328 55.300 -0.004 0.000 1.103 343 M CB -0.529 32.085 32.600 0.024 0.000 1.321 343 M HN 0.282 nan 8.290 nan 0.000 0.405 344 Q N 0.381 119.976 119.800 -0.341 0.000 2.077 344 Q HA -0.285 3.988 4.340 -0.110 0.000 0.206 344 Q C 2.098 177.789 176.000 -0.516 0.000 0.989 344 Q CA 2.407 57.858 55.803 -0.588 0.000 0.853 344 Q CB -0.255 28.043 28.738 -0.734 0.000 0.907 344 Q HN 0.547 nan 8.270 nan 0.000 0.418 345 K N 0.322 120.423 120.400 -0.497 0.000 2.009 345 K HA -0.228 4.026 4.320 -0.110 0.000 0.210 345 K C 1.763 178.171 176.600 -0.321 0.000 1.049 345 K CA 1.928 57.833 56.287 -0.637 0.000 0.929 345 K CB -0.102 32.331 32.500 -0.112 0.000 0.714 345 K HN 0.282 nan 8.250 nan 0.000 0.440 346 E N 0.489 120.606 120.200 -0.139 0.000 2.160 346 E HA -0.183 4.101 4.350 -0.110 0.000 0.195 346 E C 2.063 178.591 176.600 -0.121 0.000 0.991 346 E CA 1.404 57.759 56.400 -0.076 0.000 0.810 346 E CB -0.113 29.575 29.700 -0.020 0.000 0.742 346 E HN 0.397 nan 8.360 nan 0.000 0.466 347 I N -0.104 120.350 120.570 -0.193 0.000 2.202 347 I HA -0.237 3.866 4.170 -0.110 0.000 0.242 347 I C 1.768 177.703 176.117 -0.303 0.000 1.091 347 I CA 1.117 62.265 61.300 -0.254 0.000 1.368 347 I CB -0.162 37.628 38.000 -0.351 0.000 1.058 347 I HN 0.053 nan 8.210 nan 0.000 0.410 348 F N 0.723 120.467 119.950 -0.344 0.000 2.502 348 F HA -0.111 4.377 4.527 -0.064 0.000 0.298 348 F C 2.416 178.126 175.800 -0.150 0.000 1.111 348 F CA 0.883 58.727 58.000 -0.259 0.000 1.445 348 F CB -0.275 38.494 39.000 -0.385 0.000 1.081 348 F HN 0.111 nan 8.300 nan 0.000 0.558 349 E N 0.206 120.396 120.200 -0.016 0.000 2.347 349 E HA -0.202 4.082 4.350 -0.110 0.000 0.196 349 E C 1.887 178.489 176.600 0.003 0.000 1.008 349 E CA 0.481 56.891 56.400 0.017 0.000 0.852 349 E CB -0.003 29.700 29.700 0.005 0.000 0.783 349 E HN 0.516 nan 8.360 nan 0.000 0.505 350 Q N -0.121 119.657 119.800 -0.038 0.000 2.152 350 Q HA -0.153 4.121 4.340 -0.110 0.000 0.206 350 Q C -0.846 175.138 176.000 -0.025 0.000 0.985 350 Q CA 1.653 57.431 55.803 -0.042 0.000 0.863 350 Q CB -0.578 28.112 28.738 -0.079 0.000 0.904 350 Q HN 0.391 nan 8.270 nan 0.000 0.422 351 P HA -0.110 nan 4.420 nan 0.000 0.226 351 P C 0.226 177.534 177.300 0.014 0.000 1.153 351 P CA 1.174 64.273 63.100 -0.002 0.000 0.777 351 P CB 0.185 31.893 31.700 0.014 0.000 0.794 352 E N -1.056 119.159 120.200 0.025 0.000 2.201 352 E HA -0.050 4.234 4.350 -0.110 0.000 0.193 352 E C 2.124 178.743 176.600 0.032 0.000 0.957 352 E CA 0.929 57.350 56.400 0.034 0.000 0.858 352 E CB -0.629 29.099 29.700 0.048 0.000 0.816 352 E HN 0.193 nan 8.360 nan 0.000 0.475 353 S N 0.263 115.977 115.700 0.023 0.000 2.368 353 S HA -0.137 4.267 4.470 -0.110 0.000 0.224 353 S C 2.173 176.785 174.600 0.020 0.000 1.029 353 S CA 1.021 59.234 58.200 0.021 0.000 0.988 353 S CB -0.691 62.516 63.200 0.010 0.000 0.838 353 S HN 0.051 nan 8.310 nan 0.000 0.462 354 V N 1.911 121.831 119.914 0.010 0.000 2.287 354 V HA -0.169 3.885 4.120 -0.110 0.000 0.248 354 V C 2.685 178.802 176.094 0.039 0.000 1.053 354 V CA 1.856 64.164 62.300 0.013 0.000 1.027 354 V CB -0.836 30.981 31.823 -0.010 0.000 0.646 354 V HN 0.475 nan 8.190 nan 0.000 0.447 355 V N 0.406 120.345 119.914 0.041 0.000 2.407 355 V HA -0.230 3.824 4.120 -0.110 0.000 0.248 355 V C 2.306 178.440 176.094 0.066 0.000 1.055 355 V CA 2.012 64.349 62.300 0.062 0.000 1.049 355 V CB -0.834 31.019 31.823 0.049 0.000 0.662 355 V HN 0.575 nan 8.190 nan 0.000 0.455 356 N N 0.151 118.883 118.700 0.055 0.000 2.166 356 N HA -0.132 4.542 4.740 -0.110 0.000 0.186 356 N C 1.910 177.457 175.510 0.063 0.000 1.019 356 N CA 1.937 55.022 53.050 0.059 0.000 0.856 356 N CB -0.418 38.102 38.487 0.056 0.000 0.993 356 N HN 0.478 nan 8.380 nan 0.000 0.426 357 T N 1.238 115.824 114.554 0.054 0.000 2.746 357 T HA -0.002 4.282 4.350 -0.110 0.000 0.267 357 T C 1.778 176.515 174.700 0.062 0.000 1.039 357 T CA 0.917 63.048 62.100 0.052 0.000 1.142 357 T CB -0.053 68.837 68.868 0.037 0.000 0.866 357 T HN 0.248 nan 8.240 nan 0.000 0.444 358 M N 0.701 120.344 119.600 0.071 0.000 2.628 358 M HA 0.154 4.568 4.480 -0.110 0.000 0.232 358 M C 0.860 177.198 176.300 0.063 0.000 1.128 358 M CA 0.034 55.379 55.300 0.074 0.000 1.040 358 M CB -0.046 32.630 32.600 0.127 0.000 1.608 358 M HN -0.007 nan 8.290 nan 0.000 0.507 359 R N 0.972 121.510 120.500 0.064 0.000 2.316 359 R HA 0.267 4.541 4.340 -0.110 0.000 0.314 359 R C 0.826 177.150 176.300 0.040 0.000 1.069 359 R CA 0.783 56.917 56.100 0.057 0.000 0.959 359 R CB 0.246 30.581 30.300 0.059 0.000 0.987 359 R HN 0.433 nan 8.270 nan 0.000 0.446 360 G N 3.437 112.252 108.800 0.026 0.000 2.198 360 G HA2 -0.315 3.579 3.960 -0.110 0.000 0.260 360 G HA3 -0.315 3.579 3.960 -0.110 0.000 0.260 360 G C 0.421 175.323 174.900 0.004 0.000 1.025 360 G CA 0.717 45.825 45.100 0.014 0.000 0.769 360 G HN 0.731 nan 8.290 nan 0.000 0.507 361 R N -2.081 118.411 120.500 -0.012 0.000 3.059 361 R HA 0.309 4.583 4.340 -0.110 0.000 0.161 361 R C 0.785 177.040 176.300 -0.076 0.000 0.758 361 R CA 0.456 56.545 56.100 -0.019 0.000 1.064 361 R CB 0.584 30.890 30.300 0.010 0.000 1.538 361 R HN 0.256 nan 8.270 nan 0.000 0.574 362 V N 2.304 122.136 119.914 -0.138 0.000 2.743 362 V HA 0.306 4.360 4.120 -0.110 0.000 0.301 362 V C -0.468 175.356 176.094 -0.449 0.000 1.057 362 V CA -0.708 61.396 62.300 -0.328 0.000 1.006 362 V CB 1.522 33.068 31.823 -0.463 0.000 1.024 362 V HN 0.254 nan 8.190 nan 0.000 0.473 363 N N 1.620 119.994 118.700 -0.544 0.000 2.533 363 N HA 0.356 5.030 4.740 -0.110 0.000 0.289 363 N C -0.444 174.780 175.510 -0.477 0.000 1.103 363 N CA -0.527 52.270 53.050 -0.423 0.000 0.877 363 N CB 1.373 39.742 38.487 -0.196 0.000 1.419 363 N HN 0.393 nan 8.380 nan 0.000 0.517 364 F N 0.678 120.564 119.950 -0.108 0.000 2.789 364 F HA 0.225 4.686 4.527 -0.110 0.000 0.300 364 F C 1.688 177.253 175.800 -0.391 0.000 1.132 364 F CA -0.115 57.772 58.000 -0.188 0.000 1.404 364 F CB 0.409 39.355 39.000 -0.090 0.000 1.114 364 F HN 0.369 nan 8.300 nan 0.000 0.584 365 D N 0.451 120.744 120.400 -0.179 0.000 2.146 365 D HA -0.107 4.467 4.640 -0.110 0.000 0.209 365 D C 1.330 177.408 176.300 -0.370 0.000 0.973 365 D CA 1.658 55.520 54.000 -0.231 0.000 0.860 365 D CB -0.250 40.489 40.800 -0.102 0.000 1.015 365 D HN 0.360 nan 8.370 nan 0.000 0.465 366 D N -1.205 119.038 120.400 -0.261 0.000 2.402 366 D HA -0.074 4.500 4.640 -0.110 0.000 0.216 366 D C -0.138 176.137 176.300 -0.042 0.000 1.128 366 D CA -0.566 53.350 54.000 -0.141 0.000 0.833 366 D CB -0.890 39.877 40.800 -0.055 0.000 0.971 366 D HN 0.251 nan 8.370 nan 0.000 0.503 367 Y N 0.359 120.642 120.300 -0.028 0.000 3.491 367 Y HA -0.281 4.202 4.550 -0.110 0.000 0.215 367 Y C 0.222 176.083 175.900 -0.066 0.000 1.219 367 Y CA 0.757 58.831 58.100 -0.042 0.000 1.485 367 Y CB -2.429 36.025 38.460 -0.010 0.000 1.450 367 Y HN 0.248 nan 8.280 nan 0.000 0.603 368 T N -2.149 112.405 114.554 0.001 0.000 2.794 368 T HA 0.757 5.041 4.350 -0.110 0.000 0.280 368 T C -0.161 174.500 174.700 -0.064 0.000 0.987 368 T CA -0.822 61.266 62.100 -0.019 0.000 0.993 368 T CB 2.122 70.975 68.868 -0.025 0.000 0.939 368 T HN 0.055 nan 8.240 nan 0.000 0.449 369 V N 3.339 123.228 119.914 -0.040 0.000 2.547 369 V HA 0.693 4.747 4.120 -0.110 0.000 0.299 369 V C -0.214 175.870 176.094 -0.017 0.000 1.040 369 V CA -0.900 61.373 62.300 -0.044 0.000 0.913 369 V CB 1.548 33.355 31.823 -0.027 0.000 0.992 369 V HN 1.071 nan 8.190 nan 0.000 0.449 370 N N 3.503 122.199 118.700 -0.007 0.000 2.572 370 N HA 0.427 5.101 4.740 -0.110 0.000 0.287 370 N C -1.633 173.897 175.510 0.034 0.000 1.136 370 N CA -0.409 52.649 53.050 0.014 0.000 0.900 370 N CB 1.234 39.723 38.487 0.002 0.000 1.484 370 N HN 0.618 nan 8.380 nan 0.000 0.526 371 L N 3.372 124.633 121.223 0.062 0.000 2.283 371 L HA 0.461 4.735 4.340 -0.110 0.000 0.281 371 L C 1.698 178.614 176.870 0.077 0.000 1.033 371 L CA -0.679 54.210 54.840 0.081 0.000 0.848 371 L CB 1.413 43.546 42.059 0.124 0.000 1.226 371 L HN 0.866 nan 8.230 nan 0.000 0.429 372 G N 2.318 111.154 108.800 0.060 0.000 2.469 372 G HA2 -0.247 3.647 3.960 -0.110 0.000 0.219 372 G HA3 -0.247 3.647 3.960 -0.110 0.000 0.219 372 G C 1.398 176.335 174.900 0.062 0.000 1.150 372 G CA 0.924 46.056 45.100 0.053 0.000 0.763 372 G HN 0.798 nan 8.290 nan 0.000 0.561 373 G N 0.197 109.037 108.800 0.066 0.000 2.535 373 G HA2 0.035 3.929 3.960 -0.110 0.000 0.218 373 G HA3 0.035 3.929 3.960 -0.110 0.000 0.218 373 G C 1.415 176.365 174.900 0.082 0.000 1.122 373 G CA 0.497 45.635 45.100 0.063 0.000 0.769 373 G HN 0.470 nan 8.290 nan 0.000 0.549 374 L N -0.122 121.163 121.223 0.103 0.000 2.766 374 L HA 0.200 4.474 4.340 -0.110 0.000 0.242 374 L C 2.345 179.306 176.870 0.152 0.000 1.136 374 L CA 0.195 55.120 54.840 0.141 0.000 0.933 374 L CB 0.279 42.431 42.059 0.155 0.000 1.241 374 L HN 0.250 nan 8.230 nan 0.000 0.522 375 K N -0.731 119.733 120.400 0.107 0.000 2.280 375 K HA -0.127 4.127 4.320 -0.110 0.000 0.202 375 K C 0.634 177.259 176.600 0.042 0.000 1.047 375 K CA 1.482 57.811 56.287 0.069 0.000 0.942 375 K CB -0.046 32.481 32.500 0.046 0.000 0.739 375 K HN 0.083 nan 8.250 nan 0.000 0.457 376 D N -0.040 120.385 120.400 0.040 0.000 2.348 376 D HA 0.006 4.580 4.640 -0.110 0.000 0.211 376 D C 0.605 176.745 176.300 -0.267 0.000 0.998 376 D CA 0.736 54.670 54.000 -0.109 0.000 0.873 376 D CB 0.272 40.974 40.800 -0.163 0.000 0.925 376 D HN 0.482 nan 8.370 nan 0.000 0.524 377 H N -1.261 117.825 119.070 0.028 0.000 3.170 377 H HA 0.239 4.729 4.556 -0.110 0.000 0.264 377 H C 1.384 176.745 175.328 0.055 0.000 1.113 377 H CA -0.253 55.814 56.048 0.032 0.000 1.194 377 H CB 0.773 30.545 29.762 0.017 0.000 1.553 377 H HN -0.082 nan 8.280 nan 0.000 0.538 378 I N 2.275 122.942 120.570 0.161 0.000 2.454 378 I HA -0.224 3.880 4.170 -0.110 0.000 0.254 378 I C 2.098 178.280 176.117 0.107 0.000 1.156 378 I CA 1.546 62.936 61.300 0.150 0.000 1.433 378 I CB -0.153 37.918 38.000 0.119 0.000 1.082 378 I HN 0.241 nan 8.210 nan 0.000 0.432 379 K N -0.269 120.174 120.400 0.071 0.000 2.116 379 K HA -0.169 4.085 4.320 -0.110 0.000 0.203 379 K C 2.054 178.690 176.600 0.059 0.000 1.052 379 K CA 1.472 57.788 56.287 0.049 0.000 0.952 379 K CB -0.612 31.902 32.500 0.024 0.000 0.729 379 K HN 0.395 nan 8.250 nan 0.000 0.446 380 E N 1.397 121.640 120.200 0.072 0.000 2.072 380 E HA -0.101 4.183 4.350 -0.110 0.000 0.191 380 E C 2.023 178.687 176.600 0.106 0.000 0.985 380 E CA 0.882 57.331 56.400 0.081 0.000 0.801 380 E CB -0.047 29.706 29.700 0.089 0.000 0.750 380 E HN 0.347 nan 8.360 nan 0.000 0.452 381 I N 0.824 121.478 120.570 0.140 0.000 2.264 381 I HA -0.296 3.808 4.170 -0.110 0.000 0.248 381 I C 2.398 178.612 176.117 0.162 0.000 1.111 381 I CA 1.217 62.623 61.300 0.176 0.000 1.382 381 I CB -0.201 37.953 38.000 0.256 0.000 1.060 381 I HN 0.214 nan 8.210 nan 0.000 0.418 382 Q N 0.171 120.042 119.800 0.118 0.000 2.364 382 Q HA -0.099 4.175 4.340 -0.110 0.000 0.207 382 Q C 1.932 177.967 176.000 0.058 0.000 0.970 382 Q CA 0.868 56.715 55.803 0.073 0.000 0.888 382 Q CB 0.106 28.868 28.738 0.039 0.000 0.951 382 Q HN 0.460 nan 8.270 nan 0.000 0.469 383 R N -1.208 119.330 120.500 0.063 0.000 2.312 383 R HA 0.152 4.426 4.340 -0.110 0.000 0.205 383 R C 0.446 176.781 176.300 0.059 0.000 0.904 383 R CA -0.340 55.791 56.100 0.050 0.000 1.052 383 R CB 0.339 30.664 30.300 0.042 0.000 1.014 383 R HN 0.131 nan 8.270 nan 0.000 0.503 384 C N 0.670 120.019 119.300 0.082 0.000 2.639 384 C HA 0.179 4.573 4.460 -0.110 0.000 0.360 384 C C 1.793 176.831 174.990 0.079 0.000 1.351 384 C CA -0.289 58.782 59.018 0.090 0.000 2.408 384 C CB 0.608 28.421 27.740 0.120 0.000 2.517 384 C HN 0.443 nan 8.230 nan 0.000 0.696 385 R N 0.296 120.842 120.500 0.076 0.000 2.404 385 R HA 0.239 4.513 4.340 -0.110 0.000 0.237 385 R C 0.393 176.732 176.300 0.066 0.000 0.907 385 R CA 0.130 56.263 56.100 0.056 0.000 1.063 385 R CB 0.292 30.610 30.300 0.029 0.000 1.134 385 R HN 0.700 nan 8.270 nan 0.000 0.529 386 R N 0.234 120.792 120.500 0.097 0.000 2.629 386 R HA 0.386 4.660 4.340 -0.110 0.000 0.266 386 R C -1.642 174.737 176.300 0.131 0.000 1.051 386 R CA -0.521 55.640 56.100 0.102 0.000 0.895 386 R CB 1.295 31.660 30.300 0.107 0.000 1.246 386 R HN -0.080 nan 8.270 nan 0.000 0.459 387 L N 5.183 126.472 121.223 0.111 0.000 2.313 387 L HA 0.570 4.844 4.340 -0.110 0.000 0.283 387 L C -0.389 176.520 176.870 0.064 0.000 1.013 387 L CA -0.872 54.039 54.840 0.118 0.000 0.816 387 L CB 1.794 43.885 42.059 0.052 0.000 1.236 387 L HN 0.471 nan 8.230 nan 0.000 0.419 388 I N 4.675 125.288 120.570 0.072 0.000 2.406 388 I HA 0.386 4.490 4.170 -0.110 0.000 0.290 388 I C -0.584 175.473 176.117 -0.100 0.000 0.999 388 I CA -0.574 60.728 61.300 0.003 0.000 1.124 388 I CB 1.928 39.953 38.000 0.041 0.000 1.289 388 I HN 0.413 nan 8.210 nan 0.000 0.441 389 L N 7.321 128.462 121.223 -0.137 0.000 2.276 389 L HA 0.584 4.857 4.340 -0.110 0.000 0.286 389 L C -0.488 176.264 176.870 -0.197 0.000 1.024 389 L CA -0.374 54.353 54.840 -0.189 0.000 0.826 389 L CB 1.035 42.978 42.059 -0.192 0.000 1.211 389 L HN 0.479 nan 8.230 nan 0.000 0.422 390 I N 3.214 123.569 120.570 -0.359 0.000 2.378 390 I HA 0.836 4.940 4.170 -0.110 0.000 0.291 390 I C 0.060 176.100 176.117 -0.128 0.000 0.992 390 I CA -0.252 60.849 61.300 -0.331 0.000 1.154 390 I CB 1.893 39.488 38.000 -0.675 0.000 1.315 390 I HN 0.761 nan 8.210 nan 0.000 0.448 391 A N 4.724 127.536 122.820 -0.013 0.000 2.566 391 A HA 0.730 4.984 4.320 -0.110 0.000 0.290 391 A C -1.542 176.059 177.584 0.028 0.000 1.071 391 A CA -0.540 51.522 52.037 0.042 0.000 0.658 391 A CB 1.111 20.151 19.000 0.066 0.000 1.285 391 A HN 0.669 nan 8.150 nan 0.000 0.427 392 C N 0.103 119.409 119.300 0.010 0.000 2.470 392 C HA 0.909 5.303 4.460 -0.110 0.000 0.341 392 C C 1.568 176.533 174.990 -0.040 0.000 1.190 392 C CA 0.545 59.538 59.018 -0.042 0.000 1.904 392 C CB 0.543 28.260 27.740 -0.038 0.000 2.354 392 C HN 2.554 nan 8.230 nan 0.000 0.509 393 G N 2.183 110.919 108.800 -0.107 0.000 2.614 393 G HA2 -0.315 3.579 3.960 -0.110 0.000 0.303 393 G HA3 -0.315 3.579 3.960 -0.110 0.000 0.303 393 G C 0.907 175.668 174.900 -0.231 0.000 1.270 393 G CA 0.925 45.938 45.100 -0.145 0.000 0.988 393 G HN 0.787 nan 8.290 nan 0.000 0.551 394 T N 0.846 115.342 114.554 -0.096 0.000 2.881 394 T HA 0.009 4.293 4.350 -0.110 0.000 0.270 394 T C 2.727 177.515 174.700 0.146 0.000 1.068 394 T CA 2.000 64.121 62.100 0.034 0.000 1.131 394 T CB -0.316 68.616 68.868 0.106 0.000 0.871 394 T HN 0.483 nan 8.240 nan 0.000 0.479 395 S N 0.359 116.110 115.700 0.086 0.000 2.423 395 S HA -0.059 4.345 4.470 -0.110 0.000 0.231 395 S C 1.620 176.263 174.600 0.073 0.000 1.014 395 S CA 0.564 58.816 58.200 0.087 0.000 0.965 395 S CB -0.346 62.887 63.200 0.055 0.000 0.785 395 S HN 0.696 nan 8.310 nan 0.000 0.495 396 Y N 1.890 122.136 120.300 -0.089 0.000 2.263 396 Y HA -0.110 4.374 4.550 -0.111 0.000 0.292 396 Y C 1.975 177.870 175.900 -0.007 0.000 1.130 396 Y CA 1.531 59.572 58.100 -0.098 0.000 1.179 396 Y CB -0.599 37.763 38.460 -0.162 0.000 0.998 396 Y HN 0.403 nan 8.280 nan 0.000 0.532 397 H N -0.732 118.338 119.070 0.000 0.000 2.456 397 H HA -0.039 4.451 4.556 -0.111 0.000 0.296 397 H C 2.236 177.610 175.328 0.076 0.000 1.079 397 H CA 0.485 56.513 56.048 -0.033 0.000 1.322 397 H CB 0.088 29.909 29.762 0.098 0.000 1.388 397 H HN 0.496 nan 8.280 nan 0.000 0.538 398 A N 0.654 123.586 122.820 0.186 0.000 1.929 398 A HA -0.059 4.195 4.320 -0.110 0.000 0.216 398 A C 2.644 180.081 177.584 -0.244 0.000 1.176 398 A CA 1.217 53.182 52.037 -0.121 0.000 0.628 398 A CB -1.033 17.846 19.000 -0.203 0.000 0.816 398 A HN 0.485 nan 8.150 nan 0.000 0.444 399 G N -0.095 108.569 108.800 -0.226 0.000 2.459 399 G HA2 -0.193 3.701 3.960 -0.110 0.000 0.217 399 G HA3 -0.193 3.701 3.960 -0.110 0.000 0.217 399 G C 1.511 176.242 174.900 -0.281 0.000 1.183 399 G CA 1.458 46.395 45.100 -0.271 0.000 0.776 399 G HN 0.340 nan 8.290 nan 0.000 0.552 400 V N 1.668 121.387 119.914 -0.325 0.000 2.380 400 V HA -0.196 3.858 4.120 -0.110 0.000 0.251 400 V C 3.296 179.303 176.094 -0.145 0.000 1.063 400 V CA 2.083 64.240 62.300 -0.238 0.000 1.055 400 V CB -0.963 30.696 31.823 -0.274 0.000 0.657 400 V HN 0.502 nan 8.190 nan 0.000 0.455 401 A N 0.485 123.211 122.820 -0.156 0.000 1.969 401 A HA -0.147 4.106 4.320 -0.110 0.000 0.218 401 A C 2.256 179.612 177.584 -0.380 0.000 1.169 401 A CA 2.133 54.064 52.037 -0.175 0.000 0.635 401 A CB -0.555 18.348 19.000 -0.161 0.000 0.810 401 A HN 0.648 nan 8.150 nan 0.000 0.445 402 T N -4.173 110.116 114.554 -0.441 0.000 3.044 402 T HA 0.215 4.499 4.350 -0.110 0.000 0.260 402 T C 1.499 176.068 174.700 -0.218 0.000 1.019 402 T CA 0.264 62.123 62.100 -0.402 0.000 0.921 402 T CB 0.030 68.605 68.868 -0.489 0.000 1.053 402 T HN 0.418 nan 8.240 nan 0.000 0.533 403 R N 1.406 121.794 120.500 -0.186 0.000 2.094 403 R HA -0.214 4.060 4.340 -0.110 0.000 0.239 403 R C 2.490 178.725 176.300 -0.109 0.000 1.137 403 R CA 2.140 58.156 56.100 -0.141 0.000 0.943 403 R CB -0.329 29.902 30.300 -0.115 0.000 0.850 403 R HN 0.571 nan 8.270 nan 0.000 0.433 404 Q N -0.234 119.497 119.800 -0.115 0.000 2.084 404 Q HA -0.136 4.138 4.340 -0.110 0.000 0.202 404 Q C 2.004 177.978 176.000 -0.042 0.000 0.978 404 Q CA 1.826 57.554 55.803 -0.126 0.000 0.844 404 Q CB -0.044 28.503 28.738 -0.319 0.000 0.898 404 Q HN 0.318 nan 8.270 nan 0.000 0.426 405 V N 0.249 120.181 119.914 0.030 0.000 2.591 405 V HA -0.154 3.900 4.120 -0.110 0.000 0.249 405 V C 2.032 178.118 176.094 -0.014 0.000 1.053 405 V CA 1.058 63.391 62.300 0.055 0.000 1.068 405 V CB -0.194 31.684 31.823 0.091 0.000 0.689 405 V HN 0.411 nan 8.190 nan 0.000 0.462 406 L N -0.220 120.977 121.223 -0.045 0.000 2.046 406 L HA -0.204 4.070 4.340 -0.110 0.000 0.208 406 L C 2.560 179.404 176.870 -0.043 0.000 1.077 406 L CA 2.188 56.999 54.840 -0.049 0.000 0.747 406 L CB -0.550 41.468 42.059 -0.069 0.000 0.896 406 L HN 0.384 nan 8.230 nan 0.000 0.432 407 E N -0.343 119.830 120.200 -0.045 0.000 2.051 407 E HA -0.274 4.009 4.350 -0.110 0.000 0.192 407 E C 2.092 178.670 176.600 -0.037 0.000 0.991 407 E CA 1.253 57.630 56.400 -0.039 0.000 0.799 407 E CB -0.072 29.600 29.700 -0.046 0.000 0.748 407 E HN 0.436 nan 8.360 nan 0.000 0.449 408 E N 0.737 120.916 120.200 -0.035 0.000 2.077 408 E HA -0.192 4.091 4.350 -0.110 0.000 0.193 408 E C 1.976 178.555 176.600 -0.035 0.000 0.989 408 E CA 0.904 57.285 56.400 -0.031 0.000 0.800 408 E CB 0.096 29.788 29.700 -0.013 0.000 0.746 408 E HN 0.239 nan 8.360 nan 0.000 0.452 409 L N 0.006 121.203 121.223 -0.043 0.000 2.354 409 L HA 0.015 4.289 4.340 -0.110 0.000 0.212 409 L C 2.665 179.489 176.870 -0.077 0.000 1.091 409 L CA 1.187 55.990 54.840 -0.062 0.000 0.828 409 L CB -0.079 41.935 42.059 -0.075 0.000 0.973 409 L HN 0.253 nan 8.230 nan 0.000 0.461 410 T N -4.226 110.286 114.554 -0.071 0.000 3.051 410 T HA 0.005 4.289 4.350 -0.110 0.000 0.255 410 T C 0.769 175.451 174.700 -0.031 0.000 1.085 410 T CA 0.096 62.161 62.100 -0.059 0.000 1.109 410 T CB 0.015 68.863 68.868 -0.034 0.000 0.921 410 T HN 0.350 nan 8.240 nan 0.000 0.488 411 E N 0.952 121.135 120.200 -0.028 0.000 2.586 411 E HA -0.144 4.139 4.350 -0.110 0.000 0.259 411 E C -0.597 175.998 176.600 -0.009 0.000 1.107 411 E CA 0.201 56.589 56.400 -0.020 0.000 0.754 411 E CB -2.053 27.635 29.700 -0.021 0.000 1.335 411 E HN 0.606 nan 8.360 nan 0.000 0.411 412 L N -0.114 121.108 121.223 -0.001 0.000 2.330 412 L HA 0.502 4.776 4.340 -0.110 0.000 0.271 412 L C -2.140 174.737 176.870 0.011 0.000 1.013 412 L CA -2.485 52.364 54.840 0.014 0.000 0.816 412 L CB 1.039 43.121 42.059 0.038 0.000 1.287 412 L HN -0.257 nan 8.230 nan 0.000 0.435 413 P HA 0.016 nan 4.420 nan 0.000 0.261 413 P C -1.044 176.269 177.300 0.021 0.000 1.183 413 P CA 0.058 63.169 63.100 0.018 0.000 0.761 413 P CB 0.462 32.180 31.700 0.029 0.000 0.785 414 V N 5.331 125.247 119.914 0.003 0.000 2.378 414 V HA 0.408 4.462 4.120 -0.110 0.000 0.288 414 V C 0.031 176.122 176.094 -0.005 0.000 1.016 414 V CA -0.367 61.925 62.300 -0.014 0.000 0.840 414 V CB 1.424 33.217 31.823 -0.050 0.000 0.994 414 V HN 0.561 nan 8.190 nan 0.000 0.431 415 M N 5.445 125.052 119.600 0.012 0.000 2.227 415 M HA 0.615 5.029 4.480 -0.110 0.000 0.335 415 M C -1.395 174.922 176.300 0.028 0.000 1.053 415 M CA -0.520 54.804 55.300 0.040 0.000 0.973 415 M CB 1.662 34.310 32.600 0.081 0.000 1.623 415 M HN 0.459 nan 8.290 nan 0.000 0.434 416 V N 5.136 125.079 119.914 0.047 0.000 2.370 416 V HA 0.473 4.527 4.120 -0.110 0.000 0.283 416 V C -0.419 175.813 176.094 0.230 0.000 1.023 416 V CA -0.629 61.709 62.300 0.064 0.000 0.857 416 V CB 1.531 33.332 31.823 -0.037 0.000 0.985 416 V HN 0.727 nan 8.190 nan 0.000 0.443 417 E N 4.356 124.691 120.200 0.226 0.000 2.222 417 E HA 0.495 4.779 4.350 -0.110 0.000 0.267 417 E C -0.978 175.683 176.600 0.102 0.000 0.884 417 E CA -0.778 55.743 56.400 0.202 0.000 0.764 417 E CB 3.017 32.840 29.700 0.204 0.000 1.169 417 E HN 0.483 nan 8.360 nan 0.000 0.413 418 L N 2.119 123.255 121.223 -0.144 0.000 2.361 418 L HA 0.142 4.416 4.340 -0.110 0.000 0.278 418 L C 1.523 178.338 176.870 -0.092 0.000 1.113 418 L CA -0.076 54.568 54.840 -0.327 0.000 0.849 418 L CB 0.893 42.641 42.059 -0.518 0.000 1.155 418 L HN 0.737 nan 8.230 nan 0.000 0.452 419 A N 2.444 125.221 122.820 -0.071 0.000 1.908 419 A HA -0.211 4.043 4.320 -0.110 0.000 0.218 419 A C 2.336 179.944 177.584 0.041 0.000 1.181 419 A CA 2.125 54.156 52.037 -0.009 0.000 0.627 419 A CB -0.552 18.438 19.000 -0.016 0.000 0.818 419 A HN 0.862 nan 8.150 nan 0.000 0.445 420 S N 0.022 115.715 115.700 -0.013 0.000 2.356 420 S HA -0.225 4.179 4.470 -0.110 0.000 0.223 420 S C 1.695 176.291 174.600 -0.007 0.000 1.032 420 S CA 1.592 59.784 58.200 -0.012 0.000 1.005 420 S CB -0.644 62.533 63.200 -0.038 0.000 0.867 420 S HN 0.555 nan 8.310 nan 0.000 0.449 421 D N 0.780 121.169 120.400 -0.017 0.000 2.117 421 D HA -0.076 4.498 4.640 -0.110 0.000 0.197 421 D C 1.621 177.922 176.300 0.001 0.000 0.987 421 D CA 0.925 54.914 54.000 -0.019 0.000 0.829 421 D CB -0.482 40.297 40.800 -0.034 0.000 0.961 421 D HN 0.361 nan 8.370 nan 0.000 0.460 422 F N 0.703 120.586 119.950 -0.112 0.000 2.087 422 F HA -0.218 4.243 4.527 -0.110 0.000 0.299 422 F C 1.981 177.646 175.800 -0.226 0.000 1.100 422 F CA 1.553 59.469 58.000 -0.140 0.000 1.226 422 F CB -0.209 38.722 39.000 -0.116 0.000 0.983 422 F HN 0.009 nan 8.300 nan 0.000 0.479 423 L N -0.443 120.769 121.223 -0.018 0.000 2.109 423 L HA -0.169 4.105 4.340 -0.110 0.000 0.207 423 L C 2.098 178.865 176.870 -0.171 0.000 1.086 423 L CA 1.085 55.828 54.840 -0.162 0.000 0.760 423 L CB -0.815 41.229 42.059 -0.026 0.000 0.910 423 L HN 0.049 nan 8.230 nan 0.000 0.437 424 D N 0.331 120.668 120.400 -0.104 0.000 2.149 424 D HA -0.157 4.417 4.640 -0.110 0.000 0.198 424 D C 2.263 178.497 176.300 -0.109 0.000 0.990 424 D CA 1.191 55.141 54.000 -0.084 0.000 0.839 424 D CB -0.043 40.724 40.800 -0.056 0.000 0.948 424 D HN 0.272 nan 8.370 nan 0.000 0.460 425 R N -0.027 120.376 120.500 -0.162 0.000 2.246 425 R HA 0.082 4.356 4.340 -0.110 0.000 0.199 425 R C 0.138 176.325 176.300 -0.187 0.000 0.984 425 R CA -0.019 55.986 56.100 -0.157 0.000 1.015 425 R CB 0.123 30.328 30.300 -0.157 0.000 0.930 425 R HN 0.045 nan 8.270 nan 0.000 0.475 426 N N 1.644 120.175 118.700 -0.281 0.000 2.738 426 N HA -0.125 4.549 4.740 -0.110 0.000 0.249 426 N C -0.948 174.431 175.510 -0.217 0.000 1.047 426 N CA 1.152 54.071 53.050 -0.219 0.000 0.707 426 N CB -1.263 37.212 38.487 -0.021 0.000 0.937 426 N HN 0.186 nan 8.380 nan 0.000 0.545 427 T N 1.688 115.932 114.554 -0.516 0.000 2.777 427 T HA 0.006 4.289 4.350 -0.110 0.000 0.273 427 T C -2.036 172.555 174.700 -0.181 0.000 1.016 427 T CA -0.177 61.662 62.100 -0.435 0.000 1.156 427 T CB 0.301 68.635 68.868 -0.890 0.000 1.019 427 T HN 0.101 nan 8.240 nan 0.000 0.503 428 P HA 0.229 nan 4.420 nan 0.000 0.262 428 P C -0.889 176.283 177.300 -0.214 0.000 1.199 428 P CA -0.009 62.978 63.100 -0.188 0.000 0.763 428 P CB 0.402 32.078 31.700 -0.040 0.000 0.790 429 V N 4.970 124.636 119.914 -0.414 0.000 2.789 429 V HA 0.531 4.585 4.120 -0.110 0.000 0.311 429 V C -0.302 175.459 176.094 -0.555 0.000 1.073 429 V CA -0.396 61.767 62.300 -0.228 0.000 0.921 429 V CB 1.657 33.558 31.823 0.131 0.000 1.009 429 V HN 0.328 nan 8.190 nan 0.000 0.426 430 F N 1.550 121.553 119.950 0.087 0.000 2.654 430 F HA 0.590 5.051 4.527 -0.110 0.000 0.334 430 F C 1.340 177.174 175.800 0.056 0.000 1.078 430 F CA -1.040 56.993 58.000 0.055 0.000 0.986 430 F CB 1.596 40.625 39.000 0.048 0.000 1.362 430 F HN 0.258 nan 8.300 nan 0.000 0.498 431 R N 0.154 120.806 120.500 0.253 0.000 2.148 431 R HA -0.086 4.188 4.340 -0.110 0.000 0.227 431 R C 0.632 177.014 176.300 0.136 0.000 1.103 431 R CA 1.450 57.638 56.100 0.148 0.000 0.983 431 R CB -0.302 30.066 30.300 0.113 0.000 0.874 431 R HN 0.627 nan 8.270 nan 0.000 0.451 432 D N -0.006 120.486 120.400 0.153 0.000 2.336 432 D HA -0.004 4.570 4.640 -0.110 0.000 0.228 432 D C -0.491 175.890 176.300 0.135 0.000 1.120 432 D CA -0.017 54.053 54.000 0.116 0.000 0.839 432 D CB -0.077 40.769 40.800 0.077 0.000 0.932 432 D HN -0.107 nan 8.370 nan 0.000 0.509 433 D N 0.347 120.850 120.400 0.171 0.000 2.255 433 D HA 0.184 4.758 4.640 -0.110 0.000 0.249 433 D C -0.187 176.193 176.300 0.134 0.000 1.078 433 D CA -0.436 53.665 54.000 0.169 0.000 0.896 433 D CB 2.542 43.466 40.800 0.207 0.000 1.194 433 D HN -0.136 nan 8.370 nan 0.000 0.429 434 V N 2.809 122.808 119.914 0.141 0.000 2.328 434 V HA 0.161 4.215 4.120 -0.110 0.000 0.278 434 V C 0.048 176.210 176.094 0.114 0.000 1.021 434 V CA -0.668 61.695 62.300 0.106 0.000 0.838 434 V CB 1.056 32.975 31.823 0.160 0.000 0.999 434 V HN 0.650 nan 8.190 nan 0.000 0.447 435 C N 6.195 125.495 119.300 0.001 0.000 2.273 435 C HA 0.602 4.996 4.460 -0.110 0.000 0.328 435 C C 0.007 174.800 174.990 -0.329 0.000 1.275 435 C CA -0.820 58.129 59.018 -0.115 0.000 1.704 435 C CB -0.450 27.244 27.740 -0.076 0.000 2.326 435 C HN 0.650 nan 8.230 nan 0.000 0.517 436 F N 2.409 122.042 119.950 -0.529 0.000 2.404 436 F HA 0.573 5.034 4.527 -0.111 0.000 0.339 436 F C -0.004 175.334 175.800 -0.771 0.000 1.105 436 F CA -0.607 57.114 58.000 -0.464 0.000 1.087 436 F CB 0.712 39.498 39.000 -0.357 0.000 1.143 436 F HN 0.437 nan 8.300 nan 0.000 0.491 437 F N 4.037 123.981 119.950 -0.010 0.000 2.430 437 F HA 0.428 4.889 4.527 -0.111 0.000 0.362 437 F C -0.639 175.149 175.800 -0.021 0.000 1.103 437 F CA -0.764 57.209 58.000 -0.044 0.000 1.045 437 F CB 0.869 39.818 39.000 -0.085 0.000 1.276 437 F HN 0.098 nan 8.300 nan 0.000 0.444 438 L N 2.994 124.265 121.223 0.082 0.000 2.261 438 L HA 0.581 4.855 4.340 -0.110 0.000 0.289 438 L C 0.173 177.078 176.870 0.057 0.000 1.059 438 L CA -0.356 54.515 54.840 0.051 0.000 0.816 438 L CB 1.081 43.144 42.059 0.007 0.000 1.191 438 L HN 0.567 nan 8.230 nan 0.000 0.431 439 S N 1.771 117.500 115.700 0.048 0.000 2.706 439 S HA 0.099 4.503 4.470 -0.110 0.000 0.270 439 S C 0.446 175.057 174.600 0.018 0.000 1.163 439 S CA -0.531 57.690 58.200 0.035 0.000 1.042 439 S CB 1.591 64.813 63.200 0.038 0.000 1.079 439 S HN 0.705 nan 8.310 nan 0.000 0.474 440 Q N 2.906 122.714 119.800 0.014 0.000 2.045 440 Q HA -0.137 4.137 4.340 -0.110 0.000 0.206 440 Q C 1.903 177.905 176.000 0.003 0.000 0.991 440 Q CA 2.850 58.653 55.803 0.001 0.000 0.851 440 Q CB -0.540 28.203 28.738 0.008 0.000 0.911 440 Q HN 0.883 nan 8.270 nan 0.000 0.418 441 S N -1.636 114.067 115.700 0.006 0.000 2.406 441 S HA 0.053 4.457 4.470 -0.110 0.000 0.228 441 S C 1.502 176.107 174.600 0.009 0.000 1.020 441 S CA 1.183 59.386 58.200 0.006 0.000 0.965 441 S CB -0.242 62.959 63.200 0.001 0.000 0.798 441 S HN 0.665 nan 8.310 nan 0.000 0.488 442 G N 0.775 109.580 108.800 0.008 0.000 2.143 442 G HA2 -0.196 3.698 3.960 -0.110 0.000 0.248 442 G HA3 -0.196 3.698 3.960 -0.110 0.000 0.248 442 G C 0.427 175.321 174.900 -0.010 0.000 0.991 442 G CA 0.465 45.567 45.100 0.004 0.000 0.689 442 G HN 0.519 nan 8.290 nan 0.000 0.522 443 E N -0.568 119.627 120.200 -0.009 0.000 2.633 443 E HA 0.075 4.359 4.350 -0.110 0.000 0.222 443 E C 0.723 177.314 176.600 -0.014 0.000 0.899 443 E CA 0.469 56.860 56.400 -0.015 0.000 1.292 443 E CB 0.181 29.874 29.700 -0.011 0.000 1.257 443 E HN 0.404 nan 8.360 nan 0.000 0.626 444 T N 1.933 116.482 114.554 -0.007 0.000 2.866 444 T HA 0.078 4.362 4.350 -0.110 0.000 0.293 444 T C 1.411 176.105 174.700 -0.010 0.000 1.005 444 T CA 0.605 62.701 62.100 -0.006 0.000 1.162 444 T CB 1.217 70.085 68.868 0.001 0.000 0.968 444 T HN 0.137 nan 8.240 nan 0.000 0.530 445 A N 3.638 126.452 122.820 -0.010 0.000 1.902 445 A HA -0.119 4.135 4.320 -0.110 0.000 0.217 445 A C 2.107 179.686 177.584 -0.008 0.000 1.181 445 A CA 1.375 53.405 52.037 -0.012 0.000 0.623 445 A CB -0.345 18.650 19.000 -0.009 0.000 0.818 445 A HN 0.765 nan 8.150 nan 0.000 0.443 446 D N -0.629 119.769 120.400 -0.003 0.000 2.117 446 D HA -0.071 4.503 4.640 -0.110 0.000 0.198 446 D C 2.039 178.348 176.300 0.016 0.000 0.982 446 D CA 1.820 55.824 54.000 0.007 0.000 0.828 446 D CB -0.684 40.116 40.800 0.001 0.000 0.967 446 D HN 0.405 nan 8.370 nan 0.000 0.464 447 T N 1.076 115.641 114.554 0.018 0.000 2.833 447 T HA -0.126 4.158 4.350 -0.110 0.000 0.269 447 T C 1.849 176.541 174.700 -0.013 0.000 1.054 447 T CA 0.496 62.630 62.100 0.056 0.000 1.135 447 T CB -0.124 68.787 68.868 0.072 0.000 0.869 447 T HN 0.029 nan 8.240 nan 0.000 0.466 448 L N 0.337 121.525 121.223 -0.058 0.000 2.162 448 L HA 0.213 4.487 4.340 -0.110 0.000 0.205 448 L C 2.136 178.940 176.870 -0.110 0.000 1.086 448 L CA 1.393 56.157 54.840 -0.126 0.000 0.778 448 L CB -0.568 41.441 42.059 -0.082 0.000 0.928 448 L HN 0.101 nan 8.230 nan 0.000 0.446 449 M N -0.591 118.987 119.600 -0.036 0.000 2.213 449 M HA -0.060 4.354 4.480 -0.110 0.000 0.263 449 M C 2.161 178.500 176.300 0.065 0.000 1.062 449 M CA 1.431 56.738 55.300 0.013 0.000 1.105 449 M CB -1.780 30.839 32.600 0.031 0.000 1.385 449 M HN 0.424 nan 8.290 nan 0.000 0.417 450 G N 0.008 108.843 108.800 0.058 0.000 2.408 450 G HA2 -0.173 3.721 3.960 -0.110 0.000 0.217 450 G HA3 -0.173 3.721 3.960 -0.110 0.000 0.217 450 G C 1.499 176.458 174.900 0.099 0.000 1.150 450 G CA 0.458 45.651 45.100 0.154 0.000 0.776 450 G HN 0.387 nan 8.290 nan 0.000 0.542 451 L N 0.629 121.595 121.223 -0.428 0.000 2.017 451 L HA 0.072 4.345 4.340 -0.110 0.000 0.208 451 L C 2.811 179.510 176.870 -0.285 0.000 1.073 451 L CA 1.714 55.992 54.840 -0.936 0.000 0.745 451 L CB -0.603 40.809 42.059 -1.078 0.000 0.894 451 L HN 0.130 nan 8.230 nan 0.000 0.432 452 R N -2.075 118.347 120.500 -0.130 0.000 2.092 452 R HA -0.199 4.074 4.340 -0.110 0.000 0.231 452 R C 2.259 178.599 176.300 0.066 0.000 1.119 452 R CA 1.746 57.826 56.100 -0.034 0.000 0.970 452 R CB -0.688 29.600 30.300 -0.019 0.000 0.864 452 R HN 0.487 nan 8.270 nan 0.000 0.440 453 Y N 0.586 120.904 120.300 0.030 0.000 2.097 453 Y HA -0.351 4.133 4.550 -0.110 0.000 0.282 453 Y C 2.322 178.291 175.900 0.114 0.000 1.152 453 Y CA 1.591 59.747 58.100 0.094 0.000 1.136 453 Y CB -0.360 38.218 38.460 0.196 0.000 0.975 453 Y HN 0.037 nan 8.280 nan 0.000 0.498 454 C N 0.754 120.300 119.300 0.410 0.000 2.429 454 C HA -0.157 4.237 4.460 -0.110 0.000 0.277 454 C C 2.701 177.758 174.990 0.112 0.000 1.262 454 C CA 1.560 60.770 59.018 0.320 0.000 1.733 454 C CB -1.092 26.939 27.740 0.485 0.000 2.010 454 C HN 0.588 nan 8.230 nan 0.000 0.483 455 K N 1.015 121.447 120.400 0.052 0.000 2.057 455 K HA -0.215 4.039 4.320 -0.110 0.000 0.207 455 K C 2.051 178.634 176.600 -0.027 0.000 1.049 455 K CA 1.670 57.955 56.287 -0.002 0.000 0.931 455 K CB -0.256 32.219 32.500 -0.043 0.000 0.714 455 K HN 0.567 nan 8.250 nan 0.000 0.440 456 E N 0.083 120.248 120.200 -0.057 0.000 2.204 456 E HA -0.175 4.109 4.350 -0.110 0.000 0.195 456 E C 1.607 178.133 176.600 -0.122 0.000 0.990 456 E CA 0.914 57.257 56.400 -0.095 0.000 0.821 456 E CB 0.193 29.816 29.700 -0.128 0.000 0.750 456 E HN 0.142 nan 8.360 nan 0.000 0.477 457 R N -1.101 119.312 120.500 -0.145 0.000 2.313 457 R HA 0.112 4.386 4.340 -0.110 0.000 0.199 457 R C 1.154 177.427 176.300 -0.045 0.000 0.958 457 R CA 0.780 56.797 56.100 -0.139 0.000 1.047 457 R CB 0.422 30.606 30.300 -0.193 0.000 0.955 457 R HN 0.312 nan 8.270 nan 0.000 0.481 458 G N -0.852 107.939 108.800 -0.015 0.000 2.141 458 G HA2 -0.288 3.606 3.960 -0.110 0.000 0.242 458 G HA3 -0.288 3.606 3.960 -0.110 0.000 0.242 458 G C 0.246 175.175 174.900 0.048 0.000 0.982 458 G CA -0.011 45.099 45.100 0.017 0.000 0.662 458 G HN 0.537 nan 8.290 nan 0.000 0.527 459 A N -0.396 122.462 122.820 0.064 0.000 2.425 459 A HA 0.647 4.901 4.320 -0.110 0.000 0.242 459 A C 0.687 178.312 177.584 0.068 0.000 1.077 459 A CA 0.225 52.318 52.037 0.092 0.000 0.781 459 A CB 0.534 19.613 19.000 0.132 0.000 1.020 459 A HN 1.377 nan 8.150 nan 0.000 0.494 460 L N 2.105 123.364 121.223 0.059 0.000 2.369 460 L HA 0.353 4.627 4.340 -0.110 0.000 0.279 460 L C 0.549 177.403 176.870 -0.027 0.000 1.108 460 L CA -0.072 54.776 54.840 0.012 0.000 0.852 460 L CB 0.543 42.614 42.059 0.020 0.000 1.169 460 L HN 0.848 nan 8.230 nan 0.000 0.452 461 T N 2.248 116.774 114.554 -0.047 0.000 2.824 461 T HA 0.657 4.941 4.350 -0.110 0.000 0.280 461 T C -0.424 174.172 174.700 -0.174 0.000 0.995 461 T CA -0.760 61.336 62.100 -0.007 0.000 1.009 461 T CB 1.693 70.597 68.868 0.059 0.000 0.955 461 T HN 0.255 nan 8.240 nan 0.000 0.452 462 V N 2.228 121.984 119.914 -0.263 0.000 2.531 462 V HA 0.748 4.802 4.120 -0.110 0.000 0.301 462 V C 0.680 176.634 176.094 -0.234 0.000 1.034 462 V CA -0.951 61.070 62.300 -0.465 0.000 0.865 462 V CB 1.875 32.990 31.823 -1.181 0.000 0.995 462 V HN 1.238 nan 8.190 nan 0.000 0.424 463 G N 4.628 113.349 108.800 -0.132 0.000 2.322 463 G HA2 0.632 4.525 3.960 -0.110 0.000 0.309 463 G HA3 0.632 4.525 3.960 -0.110 0.000 0.309 463 G C -0.488 174.408 174.900 -0.007 0.000 1.121 463 G CA -0.353 44.736 45.100 -0.018 0.000 0.886 463 G HN 0.524 nan 8.290 nan 0.000 0.447 464 I N 3.627 124.220 120.570 0.039 0.000 2.620 464 I HA 0.219 4.323 4.170 -0.110 0.000 0.280 464 I C 0.573 176.697 176.117 0.012 0.000 1.143 464 I CA -0.363 60.956 61.300 0.032 0.000 1.163 464 I CB -0.046 37.986 38.000 0.053 0.000 1.461 464 I HN 0.528 nan 8.210 nan 0.000 0.530 465 T N 0.203 114.758 114.554 0.002 0.000 2.927 465 T HA 0.423 4.707 4.350 -0.110 0.000 0.286 465 T C 0.404 175.043 174.700 -0.102 0.000 1.040 465 T CA -0.636 61.458 62.100 -0.009 0.000 1.010 465 T CB 2.591 71.479 68.868 0.033 0.000 1.177 465 T HN 0.262 nan 8.240 nan 0.000 0.546 466 N N -1.127 117.517 118.700 -0.093 0.000 2.170 466 N HA 0.227 4.901 4.740 -0.110 0.000 0.222 466 N C -0.881 174.682 175.510 0.089 0.000 1.218 466 N CA -0.303 52.620 53.050 -0.212 0.000 0.889 466 N CB 0.857 39.264 38.487 -0.133 0.000 1.083 466 N HN 0.674 nan 8.380 nan 0.000 0.520 467 T N 0.431 115.083 114.554 0.164 0.000 3.009 467 T HA 0.267 4.551 4.350 -0.110 0.000 0.346 467 T C -0.541 174.237 174.700 0.130 0.000 1.092 467 T CA -0.452 61.740 62.100 0.153 0.000 1.080 467 T CB 1.205 70.111 68.868 0.064 0.000 1.037 467 T HN -0.198 nan 8.240 nan 0.000 0.487 468 V N 2.776 122.745 119.914 0.092 0.000 2.617 468 V HA 0.307 4.360 4.120 -0.110 0.000 0.304 468 V C 1.643 177.734 176.094 -0.004 0.000 1.040 468 V CA 1.600 63.892 62.300 -0.014 0.000 1.149 468 V CB 0.293 32.034 31.823 -0.137 0.000 0.914 468 V HN 1.222 nan 8.190 nan 0.000 0.487 469 G N 3.665 112.462 108.800 -0.007 0.000 2.179 469 G HA2 -0.265 3.629 3.960 -0.110 0.000 0.260 469 G HA3 -0.265 3.629 3.960 -0.110 0.000 0.260 469 G C 0.378 175.274 174.900 -0.007 0.000 0.977 469 G CA 0.308 45.402 45.100 -0.010 0.000 0.641 469 G HN 1.265 nan 8.290 nan 0.000 0.533 470 S N -0.043 115.659 115.700 0.003 0.000 2.589 470 S HA 0.593 4.997 4.470 -0.110 0.000 0.265 470 S C 1.573 176.163 174.600 -0.017 0.000 1.342 470 S CA 0.644 58.842 58.200 -0.003 0.000 1.005 470 S CB 1.565 64.770 63.200 0.008 0.000 0.909 470 S HN 0.620 nan 8.310 nan 0.000 0.555 471 S N 0.783 116.467 115.700 -0.026 0.000 2.370 471 S HA -0.089 4.315 4.470 -0.110 0.000 0.226 471 S C 1.685 176.246 174.600 -0.065 0.000 1.033 471 S CA 1.452 59.626 58.200 -0.044 0.000 1.011 471 S CB -0.697 62.475 63.200 -0.046 0.000 0.852 471 S HN 0.667 nan 8.310 nan 0.000 0.457 472 I N 0.757 121.290 120.570 -0.062 0.000 2.394 472 I HA -0.104 4.000 4.170 -0.110 0.000 0.251 472 I C 2.533 178.612 176.117 -0.063 0.000 1.136 472 I CA 0.734 61.982 61.300 -0.085 0.000 1.425 472 I CB -0.254 37.715 38.000 -0.052 0.000 1.079 472 I HN 0.249 nan 8.210 nan 0.000 0.425 473 S N 0.434 116.116 115.700 -0.030 0.000 2.406 473 S HA -0.061 4.343 4.470 -0.110 0.000 0.228 473 S C 2.140 176.720 174.600 -0.033 0.000 1.020 473 S CA 1.161 59.351 58.200 -0.015 0.000 0.965 473 S CB -0.025 63.184 63.200 0.015 0.000 0.798 473 S HN 0.346 nan 8.310 nan 0.000 0.488 474 R N 0.287 120.763 120.500 -0.040 0.000 2.090 474 R HA 0.154 4.428 4.340 -0.110 0.000 0.219 474 R C 1.954 178.220 176.300 -0.057 0.000 1.100 474 R CA 1.031 57.106 56.100 -0.042 0.000 0.991 474 R CB -0.160 30.119 30.300 -0.035 0.000 0.893 474 R HN 0.431 nan 8.270 nan 0.000 0.443 475 E N 0.626 120.779 120.200 -0.078 0.000 2.481 475 E HA -0.029 4.255 4.350 -0.110 0.000 0.195 475 E C 0.135 176.664 176.600 -0.119 0.000 1.047 475 E CA 0.531 56.873 56.400 -0.096 0.000 0.867 475 E CB 0.337 29.970 29.700 -0.113 0.000 0.858 475 E HN 0.308 nan 8.360 nan 0.000 0.513 476 T N -0.914 113.566 114.554 -0.124 0.000 2.904 476 T HA 0.068 4.352 4.350 -0.110 0.000 0.290 476 T C 0.621 175.244 174.700 -0.128 0.000 1.018 476 T CA -0.839 61.182 62.100 -0.131 0.000 1.075 476 T CB 1.364 70.160 68.868 -0.121 0.000 0.986 476 T HN -0.226 nan 8.240 nan 0.000 0.523 477 D N 0.315 120.619 120.400 -0.161 0.000 2.123 477 D HA -0.001 4.573 4.640 -0.110 0.000 0.196 477 D C 1.294 177.390 176.300 -0.340 0.000 0.992 477 D CA 1.284 55.153 54.000 -0.218 0.000 0.833 477 D CB -0.367 40.269 40.800 -0.274 0.000 0.954 477 D HN 0.886 nan 8.370 nan 0.000 0.455 478 C N -3.128 115.953 119.300 -0.365 0.000 3.316 478 C HA 0.918 5.312 4.460 -0.110 0.000 0.360 478 C C 0.041 174.919 174.990 -0.188 0.000 1.560 478 C CA -0.200 58.646 59.018 -0.287 0.000 1.229 478 C CB 1.666 29.150 27.740 -0.427 0.000 1.823 478 C HN 0.384 nan 8.230 nan 0.000 0.440 479 G N -0.839 107.895 108.800 -0.110 0.000 2.349 479 G HA2 0.606 4.500 3.960 -0.110 0.000 0.294 479 G HA3 0.606 4.500 3.960 -0.110 0.000 0.294 479 G C -2.250 172.647 174.900 -0.005 0.000 1.380 479 G CA -0.052 45.003 45.100 -0.075 0.000 0.811 479 G HN 1.529 nan 8.290 nan 0.000 0.519 480 V N 0.835 120.761 119.914 0.020 0.000 2.588 480 V HA 0.449 4.503 4.120 -0.110 0.000 0.304 480 V C -0.500 175.648 176.094 0.089 0.000 1.042 480 V CA -0.869 61.470 62.300 0.065 0.000 0.877 480 V CB 1.719 33.583 31.823 0.069 0.000 0.996 480 V HN 0.847 nan 8.190 nan 0.000 0.425 481 H N 5.271 124.353 119.070 0.020 0.000 2.723 481 H HA 0.301 4.791 4.556 -0.111 0.000 0.294 481 H C 1.162 176.506 175.328 0.027 0.000 1.079 481 H CA -0.245 55.815 56.048 0.020 0.000 1.411 481 H CB 1.569 31.341 29.762 0.016 0.000 1.439 481 H HN 0.822 nan 8.280 nan 0.000 0.474 482 I N 1.625 122.011 120.570 -0.306 0.000 2.756 482 I HA -0.136 3.968 4.170 -0.110 0.000 0.262 482 I C 0.516 176.547 176.117 -0.144 0.000 1.225 482 I CA 0.791 61.989 61.300 -0.170 0.000 1.472 482 I CB -0.279 37.638 38.000 -0.138 0.000 1.094 482 I HN 0.600 nan 8.210 nan 0.000 0.454 483 N N 1.135 119.664 118.700 -0.285 0.000 2.738 483 N HA -0.214 4.460 4.740 -0.110 0.000 0.249 483 N C 0.542 176.066 175.510 0.024 0.000 1.047 483 N CA 0.744 53.827 53.050 0.055 0.000 0.707 483 N CB -0.772 37.832 38.487 0.195 0.000 0.937 483 N HN 0.673 nan 8.380 nan 0.000 0.545 484 A N -0.024 122.775 122.820 -0.034 0.000 2.308 484 A HA 0.600 4.854 4.320 -0.110 0.000 0.217 484 A C 1.465 179.063 177.584 0.022 0.000 1.216 484 A CA 1.098 53.132 52.037 -0.004 0.000 0.864 484 A CB -0.239 18.747 19.000 -0.023 0.000 0.902 484 A HN 1.522 nan 8.150 nan 0.000 0.499 485 G N -0.592 108.238 108.800 0.049 0.000 2.757 485 G HA2 -0.046 3.847 3.960 -0.110 0.000 0.638 485 G HA3 -0.046 3.847 3.960 -0.110 0.000 0.638 485 G C -3.136 171.789 174.900 0.042 0.000 1.344 485 G CA -0.543 44.594 45.100 0.061 0.000 0.855 485 G HN 0.232 nan 8.290 nan 0.000 0.537 486 P HA 0.387 nan 4.420 nan 0.000 0.271 486 P C -0.444 176.847 177.300 -0.015 0.000 1.218 486 P CA 0.170 63.273 63.100 0.007 0.000 0.780 486 P CB 0.857 32.554 31.700 -0.006 0.000 0.901 487 E N 2.025 122.203 120.200 -0.037 0.000 2.220 487 E HA 0.225 4.509 4.350 -0.110 0.000 0.256 487 E C 0.181 176.718 176.600 -0.105 0.000 0.881 487 E CA -0.389 55.980 56.400 -0.051 0.000 0.766 487 E CB 0.638 30.324 29.700 -0.024 0.000 1.187 487 E HN 0.234 nan 8.360 nan 0.000 0.419 488 I N 2.421 122.874 120.570 -0.196 0.000 3.708 488 I HA 0.150 4.254 4.170 -0.110 0.000 0.302 488 I C 1.359 177.347 176.117 -0.215 0.000 1.255 488 I CA 0.382 61.482 61.300 -0.333 0.000 1.362 488 I CB -0.876 36.626 38.000 -0.831 0.000 1.100 488 I HN 0.460 nan 8.210 nan 0.000 0.434 489 G N 0.831 109.577 108.800 -0.090 0.000 2.699 489 G HA2 0.262 4.155 3.960 -0.110 0.000 0.246 489 G HA3 0.262 4.155 3.960 -0.110 0.000 0.246 489 G C 1.010 175.915 174.900 0.009 0.000 1.219 489 G CA -0.273 44.840 45.100 0.021 0.000 0.866 489 G HN -0.010 nan 8.290 nan 0.000 0.572 490 V N 0.849 120.785 119.914 0.035 0.000 2.878 490 V HA 0.205 4.259 4.120 -0.110 0.000 0.250 490 V C 1.765 177.872 176.094 0.021 0.000 1.075 490 V CA 1.587 63.904 62.300 0.028 0.000 1.096 490 V CB -0.423 31.427 31.823 0.044 0.000 0.724 490 V HN 0.847 nan 8.190 nan 0.000 0.467 491 A N 0.003 122.837 122.820 0.022 0.000 2.276 491 A HA 0.594 4.847 4.320 -0.110 0.000 0.316 491 A C 0.260 177.850 177.584 0.010 0.000 1.229 491 A CA -0.072 51.972 52.037 0.012 0.000 0.851 491 A CB 0.904 19.906 19.000 0.004 0.000 1.165 491 A HN 0.218 nan 8.150 nan 0.000 0.513 492 S N 1.318 117.027 115.700 0.016 0.000 2.549 492 S HA 0.409 4.813 4.470 -0.110 0.000 0.279 492 S C 1.211 175.827 174.600 0.027 0.000 1.321 492 S CA 0.547 58.767 58.200 0.033 0.000 1.054 492 S CB 0.274 63.513 63.200 0.065 0.000 0.899 492 S HN 1.284 nan 8.310 nan 0.000 0.497 493 T N 2.096 116.671 114.554 0.035 0.000 3.536 493 T HA 0.179 4.463 4.350 -0.110 0.000 0.242 493 T C 1.517 176.250 174.700 0.056 0.000 0.980 493 T CA 0.117 62.228 62.100 0.018 0.000 1.132 493 T CB -0.609 68.234 68.868 -0.041 0.000 1.185 493 T HN 0.633 nan 8.240 nan 0.000 0.374 494 K N 1.982 122.395 120.400 0.023 0.000 2.155 494 K HA 0.382 4.636 4.320 -0.110 0.000 0.203 494 K C 2.452 179.077 176.600 0.041 0.000 1.052 494 K CA 1.049 57.348 56.287 0.021 0.000 0.948 494 K CB -0.478 32.021 32.500 -0.003 0.000 0.728 494 K HN 0.367 nan 8.250 nan 0.000 0.448 495 A N 1.246 124.097 122.820 0.052 0.000 1.933 495 A HA -0.177 4.077 4.320 -0.110 0.000 0.218 495 A C 2.092 179.728 177.584 0.086 0.000 1.175 495 A CA 1.234 53.298 52.037 0.046 0.000 0.628 495 A CB -0.879 18.145 19.000 0.040 0.000 0.814 495 A HN 0.550 nan 8.150 nan 0.000 0.444 496 Y N 1.914 122.228 120.300 0.024 0.000 2.145 496 Y HA -0.243 4.241 4.550 -0.111 0.000 0.286 496 Y C 2.795 178.756 175.900 0.101 0.000 1.145 496 Y CA 2.655 60.792 58.100 0.061 0.000 1.148 496 Y CB -0.622 37.876 38.460 0.064 0.000 0.981 496 Y HN 0.417 nan 8.280 nan 0.000 0.507 497 T N -2.481 112.105 114.554 0.053 0.000 3.023 497 T HA -0.094 4.190 4.350 -0.110 0.000 0.266 497 T C 1.943 176.619 174.700 -0.041 0.000 1.093 497 T CA 1.010 63.073 62.100 -0.062 0.000 1.129 497 T CB -0.787 68.064 68.868 -0.028 0.000 0.899 497 T HN 0.459 nan 8.240 nan 0.000 0.491 498 S N 1.059 116.751 115.700 -0.014 0.000 2.446 498 S HA 0.007 4.411 4.470 -0.110 0.000 0.225 498 S C 2.147 176.745 174.600 -0.004 0.000 1.016 498 S CA 0.074 58.271 58.200 -0.005 0.000 0.943 498 S CB -0.427 62.764 63.200 -0.014 0.000 0.786 498 S HN 0.520 nan 8.310 nan 0.000 0.508 499 Q N 0.227 120.009 119.800 -0.030 0.000 2.050 499 Q HA -0.008 4.266 4.340 -0.110 0.000 0.202 499 Q C 1.774 177.747 176.000 -0.046 0.000 0.980 499 Q CA 1.697 57.470 55.803 -0.050 0.000 0.840 499 Q CB -0.367 28.327 28.738 -0.074 0.000 0.898 499 Q HN 0.674 nan 8.270 nan 0.000 0.424 500 F N 0.377 120.165 119.950 -0.269 0.000 2.027 500 F HA -0.348 4.114 4.527 -0.108 0.000 0.297 500 F C 2.117 177.841 175.800 -0.126 0.000 1.129 500 F CA 1.441 59.290 58.000 -0.252 0.000 1.195 500 F CB -0.157 38.638 39.000 -0.341 0.000 0.960 500 F HN -0.141 nan 8.300 nan 0.000 0.485 501 V N 0.366 120.451 119.914 0.284 0.000 2.343 501 V HA -0.338 3.716 4.120 -0.110 0.000 0.247 501 V C 2.475 178.646 176.094 0.128 0.000 1.051 501 V CA 2.100 64.520 62.300 0.199 0.000 1.036 501 V CB -0.944 30.932 31.823 0.089 0.000 0.654 501 V HN 0.601 nan 8.190 nan 0.000 0.451 502 S N -0.118 115.633 115.700 0.085 0.000 2.382 502 S HA -0.138 4.266 4.470 -0.110 0.000 0.228 502 S C 1.956 176.615 174.600 0.097 0.000 1.027 502 S CA 1.403 59.651 58.200 0.079 0.000 0.991 502 S CB -0.598 62.633 63.200 0.051 0.000 0.823 502 S HN 0.506 nan 8.310 nan 0.000 0.469 503 L N 1.145 122.392 121.223 0.040 0.000 2.093 503 L HA -0.024 4.250 4.340 -0.110 0.000 0.208 503 L C 2.586 179.498 176.870 0.070 0.000 1.085 503 L CA 0.747 55.596 54.840 0.015 0.000 0.755 503 L CB -0.553 41.416 42.059 -0.149 0.000 0.904 503 L HN 0.241 nan 8.230 nan 0.000 0.435 504 V N -0.584 119.358 119.914 0.047 0.000 2.407 504 V HA -0.302 3.752 4.120 -0.110 0.000 0.248 504 V C 2.427 178.563 176.094 0.071 0.000 1.055 504 V CA 1.671 64.008 62.300 0.062 0.000 1.049 504 V CB -0.461 31.437 31.823 0.125 0.000 0.662 504 V HN 0.404 nan 8.190 nan 0.000 0.455 505 M N -0.953 118.706 119.600 0.098 0.000 2.099 505 M HA -0.124 4.290 4.480 -0.110 0.000 0.262 505 M C 2.219 178.578 176.300 0.099 0.000 1.067 505 M CA 2.058 57.409 55.300 0.085 0.000 1.124 505 M CB -0.534 32.120 32.600 0.091 0.000 1.353 505 M HN 0.438 nan 8.290 nan 0.000 0.410 506 F N 1.581 121.545 119.950 0.022 0.000 2.091 506 F HA -0.225 4.236 4.527 -0.111 0.000 0.299 506 F C 2.357 178.165 175.800 0.012 0.000 1.103 506 F CA 1.727 59.750 58.000 0.039 0.000 1.228 506 F CB -0.570 38.470 39.000 0.066 0.000 0.984 506 F HN 0.073 nan 8.300 nan 0.000 0.477 507 A N 0.641 123.356 122.820 -0.174 0.000 1.940 507 A HA -0.154 4.100 4.320 -0.110 0.000 0.219 507 A C 2.305 179.760 177.584 -0.216 0.000 1.176 507 A CA 1.906 53.786 52.037 -0.262 0.000 0.631 507 A CB -1.228 17.721 19.000 -0.085 0.000 0.814 507 A HN 0.542 nan 8.150 nan 0.000 0.446 508 L N -1.321 119.828 121.223 -0.122 0.000 2.156 508 L HA -0.132 4.142 4.340 -0.110 0.000 0.208 508 L C 2.804 179.611 176.870 -0.105 0.000 1.095 508 L CA 0.946 55.735 54.840 -0.084 0.000 0.770 508 L CB -0.396 41.645 42.059 -0.031 0.000 0.914 508 L HN 0.426 nan 8.230 nan 0.000 0.439 509 M N -1.279 118.238 119.600 -0.138 0.000 2.123 509 M HA -0.178 4.236 4.480 -0.110 0.000 0.263 509 M C 2.382 178.579 176.300 -0.171 0.000 1.069 509 M CA 1.493 56.720 55.300 -0.122 0.000 1.133 509 M CB -0.286 32.265 32.600 -0.083 0.000 1.356 509 M HN 0.213 nan 8.290 nan 0.000 0.415 510 M N 0.269 119.676 119.600 -0.323 0.000 2.195 510 M HA -0.199 4.215 4.480 -0.110 0.000 0.260 510 M C 2.132 178.336 176.300 -0.159 0.000 1.066 510 M CA 1.411 56.537 55.300 -0.290 0.000 1.089 510 M CB -1.414 30.909 32.600 -0.462 0.000 1.377 510 M HN 0.571 nan 8.290 nan 0.000 0.411 511 C N -0.560 118.655 119.300 -0.142 0.000 2.589 511 C HA 0.220 4.614 4.460 -0.110 0.000 0.307 511 C C 1.366 176.316 174.990 -0.067 0.000 1.328 511 C CA -0.382 58.581 59.018 -0.091 0.000 1.742 511 C CB -1.683 26.005 27.740 -0.086 0.000 2.037 511 C HN 0.517 nan 8.230 nan 0.000 0.592 512 D N 0.397 120.760 120.400 -0.062 0.000 2.317 512 D HA -0.119 4.454 4.640 -0.110 0.000 0.211 512 D C 1.218 177.501 176.300 -0.029 0.000 0.966 512 D CA 1.180 55.156 54.000 -0.041 0.000 0.876 512 D CB -0.509 40.272 40.800 -0.033 0.000 0.927 512 D HN 0.458 nan 8.370 nan 0.000 0.519 513 D N -0.433 119.949 120.400 -0.030 0.000 2.339 513 D HA 0.062 4.636 4.640 -0.110 0.000 0.217 513 D C -0.117 176.170 176.300 -0.022 0.000 1.050 513 D CA -0.071 53.917 54.000 -0.021 0.000 0.856 513 D CB 0.168 40.958 40.800 -0.017 0.000 0.922 513 D HN 0.020 nan 8.370 nan 0.000 0.518 514 R N 0.667 121.150 120.500 -0.029 0.000 2.229 514 R HA 0.329 4.603 4.340 -0.110 0.000 0.328 514 R C 1.208 177.491 176.300 -0.028 0.000 1.009 514 R CA -0.358 55.725 56.100 -0.028 0.000 0.864 514 R CB 1.419 31.700 30.300 -0.032 0.000 1.085 514 R HN 0.133 nan 8.270 nan 0.000 0.453 515 I N 1.233 121.789 120.570 -0.023 0.000 2.226 515 I HA -0.315 3.789 4.170 -0.110 0.000 0.245 515 I C 2.223 178.324 176.117 -0.028 0.000 1.100 515 I CA 1.667 62.953 61.300 -0.023 0.000 1.374 515 I CB -0.172 37.818 38.000 -0.017 0.000 1.057 515 I HN 0.624 nan 8.210 nan 0.000 0.413 516 S N 0.414 116.098 115.700 -0.027 0.000 2.474 516 S HA -0.060 4.344 4.470 -0.110 0.000 0.235 516 S C 1.639 176.219 174.600 -0.034 0.000 0.997 516 S CA 0.804 58.988 58.200 -0.028 0.000 0.949 516 S CB -0.291 62.895 63.200 -0.024 0.000 0.766 516 S HN 0.448 nan 8.310 nan 0.000 0.517 517 M N 0.431 120.007 119.600 -0.039 0.000 2.404 517 M HA 0.260 4.674 4.480 -0.110 0.000 0.271 517 M C 1.786 178.050 176.300 -0.059 0.000 1.128 517 M CA -0.133 55.140 55.300 -0.046 0.000 0.982 517 M CB 0.221 32.794 32.600 -0.045 0.000 1.445 517 M HN 0.288 nan 8.290 nan 0.000 0.495 518 Q N 0.890 120.653 119.800 -0.062 0.000 2.020 518 Q HA -0.154 4.120 4.340 -0.110 0.000 0.202 518 Q C 1.695 177.618 176.000 -0.128 0.000 0.982 518 Q CA 1.250 57.002 55.803 -0.086 0.000 0.838 518 Q CB 0.159 28.855 28.738 -0.069 0.000 0.899 518 Q HN 0.430 nan 8.270 nan 0.000 0.423 519 E N 0.470 120.608 120.200 -0.104 0.000 2.110 519 E HA -0.207 4.077 4.350 -0.110 0.000 0.193 519 E C 1.955 178.492 176.600 -0.104 0.000 0.988 519 E CA 0.960 57.293 56.400 -0.112 0.000 0.804 519 E CB -0.144 29.514 29.700 -0.070 0.000 0.745 519 E HN 0.112 nan 8.360 nan 0.000 0.458 520 R N 1.847 122.302 120.500 -0.075 0.000 2.075 520 R HA -0.106 4.168 4.340 -0.110 0.000 0.232 520 R C 2.250 178.512 176.300 -0.062 0.000 1.126 520 R CA 1.799 57.866 56.100 -0.055 0.000 0.963 520 R CB -0.311 29.966 30.300 -0.038 0.000 0.858 520 R HN 0.181 nan 8.270 nan 0.000 0.435 521 R N -0.169 120.282 120.500 -0.081 0.000 2.236 521 R HA 0.041 4.315 4.340 -0.110 0.000 0.208 521 R C 1.701 177.937 176.300 -0.107 0.000 1.036 521 R CA 0.987 57.044 56.100 -0.070 0.000 1.001 521 R CB -0.234 30.030 30.300 -0.060 0.000 0.896 521 R HN 0.123 nan 8.270 nan 0.000 0.464 522 K N 1.686 121.948 120.400 -0.231 0.000 2.001 522 K HA -0.183 4.071 4.320 -0.110 0.000 0.208 522 K C 2.108 178.636 176.600 -0.119 0.000 1.048 522 K CA 2.119 58.166 56.287 -0.401 0.000 0.932 522 K CB -0.076 32.077 32.500 -0.579 0.000 0.715 522 K HN 0.475 nan 8.250 nan 0.000 0.437 523 E N 0.906 121.059 120.200 -0.079 0.000 2.204 523 E HA -0.171 4.113 4.350 -0.110 0.000 0.195 523 E C 1.800 178.404 176.600 0.007 0.000 0.990 523 E CA 1.078 57.468 56.400 -0.017 0.000 0.821 523 E CB -0.272 29.416 29.700 -0.020 0.000 0.750 523 E HN 0.296 nan 8.360 nan 0.000 0.477 524 I N 0.409 120.983 120.570 0.007 0.000 2.353 524 I HA -0.178 3.926 4.170 -0.110 0.000 0.248 524 I C 2.584 178.752 176.117 0.086 0.000 1.119 524 I CA 1.025 62.341 61.300 0.027 0.000 1.417 524 I CB -0.134 37.878 38.000 0.020 0.000 1.078 524 I HN 0.188 nan 8.210 nan 0.000 0.421 525 M N -0.072 119.611 119.600 0.137 0.000 2.288 525 M HA -0.114 4.300 4.480 -0.110 0.000 0.266 525 M C 2.303 178.811 176.300 0.347 0.000 1.072 525 M CA 1.437 56.903 55.300 0.278 0.000 1.132 525 M CB -0.111 32.683 32.600 0.323 0.000 1.386 525 M HN 0.225 nan 8.290 nan 0.000 0.432 526 L N -0.439 120.930 121.223 0.244 0.000 2.012 526 L HA -0.177 4.097 4.340 -0.110 0.000 0.210 526 L C 2.599 179.499 176.870 0.050 0.000 1.073 526 L CA 1.547 56.476 54.840 0.147 0.000 0.748 526 L CB -1.290 40.835 42.059 0.110 0.000 0.891 526 L HN 0.403 nan 8.230 nan 0.000 0.431 527 G N -0.360 108.465 108.800 0.041 0.000 2.422 527 G HA2 -0.179 3.715 3.960 -0.110 0.000 0.218 527 G HA3 -0.179 3.715 3.960 -0.110 0.000 0.218 527 G C 1.616 176.516 174.900 -0.000 0.000 1.140 527 G CA 0.294 45.388 45.100 -0.010 0.000 0.775 527 G HN 0.236 nan 8.290 nan 0.000 0.545 528 L N -0.336 120.935 121.223 0.081 0.000 2.291 528 L HA 0.048 4.322 4.340 -0.110 0.000 0.214 528 L C 2.762 179.661 176.870 0.048 0.000 1.120 528 L CA 0.888 55.804 54.840 0.126 0.000 0.799 528 L CB -0.176 42.042 42.059 0.266 0.000 0.925 528 L HN 0.235 nan 8.230 nan 0.000 0.446 529 K N 0.393 120.707 120.400 -0.142 0.000 2.044 529 K HA -0.089 4.164 4.320 -0.110 0.000 0.204 529 K C 2.117 178.549 176.600 -0.280 0.000 1.049 529 K CA 0.880 56.825 56.287 -0.570 0.000 0.945 529 K CB 0.130 32.150 32.500 -0.800 0.000 0.724 529 K HN 0.152 nan 8.250 nan 0.000 0.440 530 R N 0.586 120.989 120.500 -0.162 0.000 2.280 530 R HA -0.069 4.205 4.340 -0.110 0.000 0.207 530 R C 2.042 178.291 176.300 -0.085 0.000 1.043 530 R CA 0.169 56.205 56.100 -0.107 0.000 1.006 530 R CB -0.143 30.112 30.300 -0.074 0.000 0.885 530 R HN 0.137 nan 8.270 nan 0.000 0.467 531 L N 1.690 122.865 121.223 -0.081 0.000 1.970 531 L HA -0.108 4.166 4.340 -0.110 0.000 0.212 531 L C -0.931 175.902 176.870 -0.062 0.000 1.071 531 L CA 2.071 56.869 54.840 -0.070 0.000 0.751 531 L CB -0.878 41.146 42.059 -0.058 0.000 0.889 531 L HN 0.030 nan 8.230 nan 0.000 0.432 532 P HA -0.102 nan 4.420 nan 0.000 0.217 532 P C 0.920 178.202 177.300 -0.031 0.000 1.150 532 P CA 1.345 64.423 63.100 -0.037 0.000 0.832 532 P CB -0.033 31.651 31.700 -0.026 0.000 0.787 533 D N -0.757 119.620 120.400 -0.039 0.000 2.117 533 D HA -0.086 4.488 4.640 -0.110 0.000 0.197 533 D C 1.978 178.263 176.300 -0.024 0.000 0.987 533 D CA 0.982 54.966 54.000 -0.027 0.000 0.829 533 D CB -0.739 40.040 40.800 -0.035 0.000 0.961 533 D HN 0.159 nan 8.370 nan 0.000 0.460 534 L N 0.234 121.435 121.223 -0.035 0.000 2.156 534 L HA -0.018 4.256 4.340 -0.110 0.000 0.208 534 L C 2.345 179.193 176.870 -0.037 0.000 1.095 534 L CA 0.376 55.196 54.840 -0.033 0.000 0.770 534 L CB -0.140 41.892 42.059 -0.044 0.000 0.914 534 L HN 0.033 nan 8.230 nan 0.000 0.439 535 I N -0.107 120.435 120.570 -0.047 0.000 2.286 535 I HA -0.296 3.808 4.170 -0.110 0.000 0.248 535 I C 2.467 178.560 176.117 -0.040 0.000 1.115 535 I CA 1.358 62.624 61.300 -0.057 0.000 1.392 535 I CB -0.230 37.731 38.000 -0.066 0.000 1.065 535 I HN 0.225 nan 8.210 nan 0.000 0.418 536 K N 0.497 120.889 120.400 -0.012 0.000 2.097 536 K HA -0.243 4.011 4.320 -0.110 0.000 0.206 536 K C 2.016 178.631 176.600 0.025 0.000 1.049 536 K CA 1.421 57.721 56.287 0.022 0.000 0.933 536 K CB -0.203 32.319 32.500 0.037 0.000 0.717 536 K HN 0.332 nan 8.250 nan 0.000 0.442 537 E N 0.908 121.114 120.200 0.010 0.000 2.153 537 E HA -0.169 4.115 4.350 -0.110 0.000 0.194 537 E C 1.739 178.344 176.600 0.009 0.000 0.988 537 E CA 0.908 57.316 56.400 0.013 0.000 0.811 537 E CB 0.210 29.913 29.700 0.006 0.000 0.746 537 E HN 0.038 nan 8.360 nan 0.000 0.466 538 V N 0.953 120.860 119.914 -0.012 0.000 2.453 538 V HA -0.198 3.856 4.120 -0.110 0.000 0.247 538 V C 2.292 178.368 176.094 -0.030 0.000 1.048 538 V CA 1.133 63.418 62.300 -0.025 0.000 1.049 538 V CB -0.322 31.470 31.823 -0.052 0.000 0.672 538 V HN 0.328 nan 8.190 nan 0.000 0.457 539 L N 0.089 121.287 121.223 -0.041 0.000 2.362 539 L HA -0.107 4.167 4.340 -0.110 0.000 0.219 539 L C 2.447 179.396 176.870 0.132 0.000 1.134 539 L CA 0.991 55.811 54.840 -0.032 0.000 0.807 539 L CB -0.553 41.492 42.059 -0.023 0.000 0.927 539 L HN 0.291 nan 8.230 nan 0.000 0.447 540 S N -0.294 115.465 115.700 0.098 0.000 2.447 540 S HA -0.038 4.365 4.470 -0.110 0.000 0.233 540 S C 1.609 176.266 174.600 0.095 0.000 1.006 540 S CA 0.952 59.214 58.200 0.104 0.000 0.957 540 S CB -0.065 63.175 63.200 0.067 0.000 0.773 540 S HN 0.343 nan 8.310 nan 0.000 0.507 541 M N 1.345 120.990 119.600 0.076 0.000 2.581 541 M HA 0.164 4.578 4.480 -0.110 0.000 0.224 541 M C 1.070 177.429 176.300 0.099 0.000 1.171 541 M CA 0.178 55.518 55.300 0.068 0.000 0.993 541 M CB -1.210 31.415 32.600 0.042 0.000 1.685 541 M HN 0.109 nan 8.290 nan 0.000 0.479 542 D N 1.774 122.269 120.400 0.158 0.000 2.149 542 D HA -0.240 4.334 4.640 -0.110 0.000 0.198 542 D C 1.513 177.900 176.300 0.144 0.000 0.990 542 D CA 1.739 55.887 54.000 0.247 0.000 0.839 542 D CB 0.166 41.209 40.800 0.406 0.000 0.948 542 D HN 0.421 nan 8.370 nan 0.000 0.460 543 D N 0.365 120.819 120.400 0.090 0.000 2.137 543 D HA -0.230 4.344 4.640 -0.110 0.000 0.189 543 D C 1.751 178.057 176.300 0.009 0.000 0.998 543 D CA 1.763 55.780 54.000 0.029 0.000 0.839 543 D CB -0.349 40.470 40.800 0.032 0.000 0.962 543 D HN 0.387 nan 8.370 nan 0.000 0.446 544 E N -0.712 119.507 120.200 0.031 0.000 2.204 544 E HA -0.086 4.198 4.350 -0.110 0.000 0.194 544 E C 2.391 179.011 176.600 0.035 0.000 0.989 544 E CA 0.597 57.012 56.400 0.025 0.000 0.824 544 E CB -0.032 29.686 29.700 0.029 0.000 0.756 544 E HN 0.488 nan 8.360 nan 0.000 0.477 545 I N 0.730 121.341 120.570 0.068 0.000 2.500 545 I HA -0.214 3.890 4.170 -0.110 0.000 0.252 545 I C 2.663 178.843 176.117 0.105 0.000 1.142 545 I CA 0.726 62.100 61.300 0.124 0.000 1.451 545 I CB -0.081 38.043 38.000 0.207 0.000 1.093 545 I HN 0.078 nan 8.210 nan 0.000 0.430 546 Q N 1.974 121.718 119.800 -0.094 0.000 2.084 546 Q HA -0.236 4.037 4.340 -0.110 0.000 0.202 546 Q C 2.181 178.093 176.000 -0.147 0.000 0.978 546 Q CA 1.811 57.377 55.803 -0.395 0.000 0.844 546 Q CB 0.039 28.468 28.738 -0.514 0.000 0.898 546 Q HN 0.526 nan 8.270 nan 0.000 0.426 547 K N -0.488 119.867 120.400 -0.074 0.000 2.305 547 K HA -0.077 4.177 4.320 -0.110 0.000 0.199 547 K C 1.870 178.469 176.600 -0.002 0.000 1.047 547 K CA 0.566 56.831 56.287 -0.037 0.000 0.976 547 K CB -0.058 32.427 32.500 -0.026 0.000 0.765 547 K HN 0.168 nan 8.250 nan 0.000 0.474 548 L N 1.718 122.951 121.223 0.016 0.000 2.156 548 L HA 0.026 4.300 4.340 -0.110 0.000 0.208 548 L C 2.473 179.373 176.870 0.050 0.000 1.095 548 L CA 1.512 56.373 54.840 0.035 0.000 0.770 548 L CB -0.409 41.676 42.059 0.043 0.000 0.914 548 L HN 0.311 nan 8.230 nan 0.000 0.439 549 A N -1.107 121.748 122.820 0.057 0.000 1.933 549 A HA -0.241 4.013 4.320 -0.110 0.000 0.218 549 A C 2.365 179.994 177.584 0.075 0.000 1.175 549 A CA 2.274 54.357 52.037 0.076 0.000 0.628 549 A CB -1.274 17.788 19.000 0.102 0.000 0.814 549 A HN 0.580 nan 8.150 nan 0.000 0.444 550 T N -2.054 112.521 114.554 0.035 0.000 2.867 550 T HA -0.102 4.182 4.350 -0.110 0.000 0.268 550 T C 1.520 176.276 174.700 0.094 0.000 1.057 550 T CA 1.472 63.588 62.100 0.026 0.000 1.136 550 T CB -0.360 68.485 68.868 -0.037 0.000 0.874 550 T HN 0.635 nan 8.240 nan 0.000 0.466 551 E N 1.146 121.395 120.200 0.082 0.000 2.106 551 E HA 0.092 4.376 4.350 -0.110 0.000 0.192 551 E C 1.561 178.234 176.600 0.123 0.000 0.984 551 E CA 0.773 57.231 56.400 0.097 0.000 0.806 551 E CB -0.199 29.538 29.700 0.063 0.000 0.750 551 E HN 0.505 nan 8.360 nan 0.000 0.458 552 L N 0.727 122.016 121.223 0.110 0.000 2.685 552 L HA 0.088 4.362 4.340 -0.110 0.000 0.233 552 L C 1.593 178.529 176.870 0.109 0.000 1.173 552 L CA -0.280 54.618 54.840 0.097 0.000 0.961 552 L CB -0.149 41.951 42.059 0.068 0.000 1.217 552 L HN 0.156 nan 8.230 nan 0.000 0.478 553 Y N 0.479 120.780 120.300 0.001 0.000 2.200 553 Y HA -0.233 4.252 4.550 -0.108 0.000 0.290 553 Y C 2.245 178.075 175.900 -0.116 0.000 1.137 553 Y CA 1.809 59.860 58.100 -0.082 0.000 1.163 553 Y CB -0.123 38.240 38.460 -0.162 0.000 0.988 553 Y HN 0.240 nan 8.280 nan 0.000 0.518 554 H N -0.430 118.546 119.070 -0.156 0.000 2.535 554 H HA 0.086 4.577 4.556 -0.109 0.000 0.273 554 H C 0.504 175.761 175.328 -0.117 0.000 0.983 554 H CA 0.298 56.206 56.048 -0.232 0.000 1.238 554 H CB 0.069 29.793 29.762 -0.063 0.000 1.412 554 H HN 0.216 nan 8.280 nan 0.000 0.562 555 Q N 0.969 120.798 119.800 0.048 0.000 2.364 555 Q HA 0.020 4.294 4.340 -0.110 0.000 0.267 555 Q C 0.790 176.806 176.000 0.027 0.000 0.999 555 Q CA 0.234 56.063 55.803 0.043 0.000 0.886 555 Q CB 1.143 29.909 28.738 0.046 0.000 1.243 555 Q HN 0.317 nan 8.270 nan 0.000 0.415 556 K N 0.304 120.727 120.400 0.037 0.000 2.334 556 K HA 0.180 4.434 4.320 -0.110 0.000 0.195 556 K C 0.162 176.807 176.600 0.076 0.000 1.045 556 K CA 0.324 56.643 56.287 0.053 0.000 1.004 556 K CB 0.766 33.298 32.500 0.053 0.000 0.837 556 K HN 0.361 nan 8.250 nan 0.000 0.510 557 S N -0.015 115.712 115.700 0.046 0.000 2.569 557 S HA 0.478 4.882 4.470 -0.110 0.000 0.280 557 S C -1.442 173.153 174.600 -0.009 0.000 1.111 557 S CA -0.771 57.437 58.200 0.014 0.000 0.887 557 S CB 2.921 66.103 63.200 -0.030 0.000 1.095 557 S HN -0.048 nan 8.310 nan 0.000 0.476 558 V N 3.346 123.240 119.914 -0.035 0.000 2.697 558 V HA 0.479 4.533 4.120 -0.110 0.000 0.300 558 V C -1.932 174.133 176.094 -0.047 0.000 1.115 558 V CA -0.639 61.645 62.300 -0.027 0.000 0.912 558 V CB 1.236 33.057 31.823 -0.004 0.000 1.024 558 V HN 0.823 nan 8.190 nan 0.000 0.431 559 L N 7.516 128.714 121.223 -0.042 0.000 2.260 559 L HA 0.574 4.848 4.340 -0.110 0.000 0.289 559 L C -0.291 176.568 176.870 -0.019 0.000 1.057 559 L CA -0.329 54.487 54.840 -0.039 0.000 0.811 559 L CB 1.292 43.329 42.059 -0.036 0.000 1.184 559 L HN 0.499 nan 8.230 nan 0.000 0.429 560 I N 4.587 125.149 120.570 -0.014 0.000 2.312 560 I HA 0.349 4.453 4.170 -0.110 0.000 0.290 560 I C -0.124 176.004 176.117 0.019 0.000 1.008 560 I CA -0.158 61.139 61.300 -0.004 0.000 1.226 560 I CB 1.129 39.120 38.000 -0.015 0.000 1.371 560 I HN 0.550 nan 8.210 nan 0.000 0.468 561 M N 5.699 125.312 119.600 0.023 0.000 2.227 561 M HA 0.669 5.083 4.480 -0.110 0.000 0.335 561 M C 0.059 176.393 176.300 0.057 0.000 1.053 561 M CA -0.365 54.960 55.300 0.042 0.000 0.973 561 M CB 2.141 34.752 32.600 0.018 0.000 1.623 561 M HN 0.699 nan 8.290 nan 0.000 0.434 562 G N 1.866 110.730 108.800 0.106 0.000 2.718 562 G HA2 0.732 4.626 3.960 -0.110 0.000 0.295 562 G HA3 0.732 4.626 3.960 -0.110 0.000 0.295 562 G C -2.104 172.889 174.900 0.154 0.000 1.421 562 G CA -0.693 44.493 45.100 0.142 0.000 0.902 562 G HN 0.621 nan 8.290 nan 0.000 0.501 563 R N 0.116 120.703 120.500 0.145 0.000 2.778 563 R HA 0.709 4.983 4.340 -0.110 0.000 0.277 563 R C 1.244 177.596 176.300 0.087 0.000 0.977 563 R CA 1.062 57.202 56.100 0.067 0.000 0.950 563 R CB 1.393 31.709 30.300 0.025 0.000 1.165 563 R HN 1.722 nan 8.270 nan 0.000 0.474 564 G N 1.968 110.763 108.800 -0.009 0.000 2.702 564 G HA2 -0.439 3.455 3.960 -0.110 0.000 0.342 564 G HA3 -0.439 3.455 3.960 -0.110 0.000 0.342 564 G C 0.551 175.418 174.900 -0.055 0.000 1.258 564 G CA 1.123 46.176 45.100 -0.078 0.000 0.990 564 G HN 0.708 nan 8.290 nan 0.000 0.548 565 Y N 1.487 121.739 120.300 -0.081 0.000 2.446 565 Y HA -0.054 4.430 4.550 -0.110 0.000 0.287 565 Y C 2.608 178.305 175.900 -0.338 0.000 1.159 565 Y CA 2.014 59.978 58.100 -0.228 0.000 1.297 565 Y CB -0.059 38.187 38.460 -0.356 0.000 0.974 565 Y HN 0.508 nan 8.280 nan 0.000 0.557 566 H N -3.082 116.135 119.070 0.246 0.000 2.674 566 H HA 0.040 4.530 4.556 -0.110 0.000 0.274 566 H C 1.157 176.595 175.328 0.183 0.000 1.121 566 H CA -0.313 55.850 56.048 0.191 0.000 1.132 566 H CB -0.169 29.681 29.762 0.147 0.000 1.606 566 H HN 0.303 nan 8.280 nan 0.000 0.558 567 Y N 2.225 122.582 120.300 0.096 0.000 2.200 567 Y HA -0.090 4.394 4.550 -0.110 0.000 0.290 567 Y C 2.394 178.306 175.900 0.021 0.000 1.137 567 Y CA 1.273 59.400 58.100 0.045 0.000 1.163 567 Y CB -0.360 38.108 38.460 0.012 0.000 0.988 567 Y HN 0.179 nan 8.280 nan 0.000 0.518 568 A N -0.629 122.189 122.820 -0.003 0.000 1.902 568 A HA -0.200 4.054 4.320 -0.110 0.000 0.217 568 A C 2.270 179.808 177.584 -0.076 0.000 1.181 568 A CA 2.425 54.406 52.037 -0.092 0.000 0.623 568 A CB -1.376 17.671 19.000 0.078 0.000 0.818 568 A HN 0.494 nan 8.150 nan 0.000 0.443 569 T N -0.408 114.200 114.554 0.091 0.000 2.635 569 T HA -0.263 4.021 4.350 -0.110 0.000 0.267 569 T C 1.924 176.591 174.700 -0.054 0.000 1.040 569 T CA 1.800 63.945 62.100 0.074 0.000 1.156 569 T CB -0.877 68.118 68.868 0.213 0.000 0.863 569 T HN 0.589 nan 8.240 nan 0.000 0.430 570 C N 0.799 120.081 119.300 -0.030 0.000 2.429 570 C HA 0.070 4.464 4.460 -0.110 0.000 0.277 570 C C 2.774 177.660 174.990 -0.173 0.000 1.262 570 C CA 0.284 59.266 59.018 -0.060 0.000 1.733 570 C CB -1.471 26.284 27.740 0.024 0.000 2.010 570 C HN 0.508 nan 8.230 nan 0.000 0.483 571 L N 0.678 121.703 121.223 -0.330 0.000 2.046 571 L HA -0.166 4.108 4.340 -0.110 0.000 0.208 571 L C 2.713 179.202 176.870 -0.634 0.000 1.077 571 L CA 1.836 56.367 54.840 -0.514 0.000 0.747 571 L CB -0.614 40.978 42.059 -0.777 0.000 0.896 571 L HN 0.332 nan 8.230 nan 0.000 0.432 572 E N 0.351 120.160 120.200 -0.652 0.000 2.072 572 E HA -0.118 4.165 4.350 -0.110 0.000 0.190 572 E C 2.107 178.559 176.600 -0.247 0.000 0.982 572 E CA 1.336 57.462 56.400 -0.457 0.000 0.803 572 E CB -0.422 28.954 29.700 -0.540 0.000 0.755 572 E HN 0.286 nan 8.360 nan 0.000 0.453 573 G N 0.544 109.221 108.800 -0.205 0.000 2.476 573 G HA2 -0.304 3.589 3.960 -0.110 0.000 0.218 573 G HA3 -0.304 3.589 3.960 -0.110 0.000 0.218 573 G C 1.723 176.571 174.900 -0.086 0.000 1.164 573 G CA 1.349 46.376 45.100 -0.122 0.000 0.768 573 G HN 0.462 nan 8.290 nan 0.000 0.560 574 A N -0.012 122.754 122.820 -0.089 0.000 1.969 574 A HA 0.124 4.378 4.320 -0.110 0.000 0.218 574 A C 2.308 179.884 177.584 -0.014 0.000 1.169 574 A CA 1.616 53.628 52.037 -0.043 0.000 0.635 574 A CB -0.290 18.687 19.000 -0.039 0.000 0.810 574 A HN 0.443 nan 8.150 nan 0.000 0.445 575 L N -0.840 120.372 121.223 -0.018 0.000 2.179 575 L HA -0.004 4.270 4.340 -0.110 0.000 0.208 575 L C 1.993 178.866 176.870 0.005 0.000 1.096 575 L CA 1.737 56.600 54.840 0.038 0.000 0.779 575 L CB -0.410 41.733 42.059 0.139 0.000 0.922 575 L HN 0.109 nan 8.230 nan 0.000 0.443 576 K N 0.031 120.413 120.400 -0.030 0.000 2.025 576 K HA -0.009 4.245 4.320 -0.110 0.000 0.207 576 K C 2.160 178.729 176.600 -0.051 0.000 1.049 576 K CA 1.708 57.970 56.287 -0.042 0.000 0.933 576 K CB -0.539 31.927 32.500 -0.057 0.000 0.714 576 K HN 0.379 nan 8.250 nan 0.000 0.438 577 I N 1.174 121.719 120.570 -0.042 0.000 2.454 577 I HA -0.249 3.855 4.170 -0.110 0.000 0.254 577 I C 2.313 178.404 176.117 -0.043 0.000 1.156 577 I CA 1.086 62.361 61.300 -0.043 0.000 1.433 577 I CB -0.153 37.835 38.000 -0.019 0.000 1.082 577 I HN 0.167 nan 8.210 nan 0.000 0.432 578 K N 0.617 121.010 120.400 -0.011 0.000 2.001 578 K HA -0.206 4.048 4.320 -0.110 0.000 0.208 578 K C 2.111 178.699 176.600 -0.020 0.000 1.048 578 K CA 1.422 57.718 56.287 0.015 0.000 0.932 578 K CB -0.097 32.432 32.500 0.048 0.000 0.715 578 K HN 0.279 nan 8.250 nan 0.000 0.437 579 E N 0.809 120.986 120.200 -0.039 0.000 2.107 579 E HA -0.145 4.139 4.350 -0.110 0.000 0.191 579 E C 1.856 178.363 176.600 -0.155 0.000 0.982 579 E CA 1.232 57.614 56.400 -0.031 0.000 0.809 579 E CB 0.155 29.848 29.700 -0.012 0.000 0.756 579 E HN 0.421 nan 8.360 nan 0.000 0.459 580 I N -2.951 117.440 120.570 -0.299 0.000 4.139 580 I HA 0.188 4.292 4.170 -0.110 0.000 0.320 580 I C 2.077 177.680 176.117 -0.857 0.000 1.290 580 I CA 0.637 61.654 61.300 -0.472 0.000 1.253 580 I CB 0.455 38.352 38.000 -0.172 0.000 1.122 580 I HN -0.059 nan 8.210 nan 0.000 0.421 581 T N -2.521 111.643 114.554 -0.650 0.000 3.022 581 T HA 0.104 4.388 4.350 -0.110 0.000 0.250 581 T C 0.616 175.047 174.700 -0.449 0.000 1.060 581 T CA 0.179 61.990 62.100 -0.482 0.000 1.013 581 T CB -0.387 68.397 68.868 -0.139 0.000 0.982 581 T HN 0.418 nan 8.240 nan 0.000 0.508 582 Y N -0.095 120.147 120.300 -0.097 0.000 3.825 582 Y HA -0.186 4.298 4.550 -0.109 0.000 0.221 582 Y C 0.204 176.088 175.900 -0.026 0.000 1.195 582 Y CA 0.327 58.369 58.100 -0.097 0.000 1.699 582 Y CB -2.920 35.424 38.460 -0.195 0.000 1.531 582 Y HN 0.544 nan 8.280 nan 0.000 0.640 583 M N 0.222 119.866 119.600 0.074 0.000 2.423 583 M HA 0.378 4.792 4.480 -0.110 0.000 0.335 583 M C 0.459 176.840 176.300 0.134 0.000 1.177 583 M CA -0.717 54.637 55.300 0.090 0.000 1.038 583 M CB 0.981 33.614 32.600 0.054 0.000 1.641 583 M HN 0.349 nan 8.290 nan 0.000 0.455 584 H N 3.134 122.219 119.070 0.025 0.000 3.216 584 H HA 0.230 4.719 4.556 -0.111 0.000 0.263 584 H C -0.782 174.555 175.328 0.015 0.000 1.601 584 H CA -0.571 55.490 56.048 0.021 0.000 1.509 584 H CB 0.205 29.979 29.762 0.021 0.000 1.759 584 H HN 0.670 nan 8.280 nan 0.000 0.533 585 S N 3.592 119.373 115.700 0.136 0.000 2.457 585 S HA 0.236 4.640 4.470 -0.110 0.000 0.289 585 S C -0.190 174.426 174.600 0.027 0.000 1.163 585 S CA -1.018 57.199 58.200 0.028 0.000 1.078 585 S CB 2.427 65.640 63.200 0.023 0.000 0.987 585 S HN 0.767 nan 8.310 nan 0.000 0.482 586 E N 2.003 122.173 120.200 -0.050 0.000 2.246 586 E HA 0.507 4.790 4.350 -0.110 0.000 0.266 586 E C -0.146 176.445 176.600 -0.016 0.000 0.880 586 E CA -0.838 55.547 56.400 -0.026 0.000 0.762 586 E CB 1.397 31.050 29.700 -0.079 0.000 1.180 586 E HN 0.865 nan 8.360 nan 0.000 0.416 587 G N 4.616 113.414 108.800 -0.004 0.000 2.370 587 G HA2 0.466 4.360 3.960 -0.110 0.000 0.272 587 G HA3 0.466 4.360 3.960 -0.110 0.000 0.272 587 G C -0.318 174.627 174.900 0.075 0.000 1.208 587 G CA -0.281 44.821 45.100 0.003 0.000 0.856 587 G HN 0.506 nan 8.290 nan 0.000 0.500 588 I N 2.324 122.959 120.570 0.109 0.000 2.499 588 I HA 0.151 4.254 4.170 -0.110 0.000 0.288 588 I C -0.589 175.636 176.117 0.181 0.000 1.048 588 I CA -0.973 60.411 61.300 0.141 0.000 1.062 588 I CB 2.214 40.254 38.000 0.066 0.000 1.238 588 I HN 0.276 nan 8.210 nan 0.000 0.426 589 L N 6.010 127.348 121.223 0.193 0.000 2.477 589 L HA 0.187 4.460 4.340 -0.110 0.000 0.272 589 L C 1.353 178.215 176.870 -0.015 0.000 1.157 589 L CA 0.699 55.530 54.840 -0.015 0.000 0.889 589 L CB 1.188 43.015 42.059 -0.387 0.000 1.158 589 L HN 0.808 nan 8.230 nan 0.000 0.473 590 A N 4.470 127.285 122.820 -0.008 0.000 1.940 590 A HA -0.089 4.165 4.320 -0.110 0.000 0.219 590 A C 1.950 179.522 177.584 -0.020 0.000 1.176 590 A CA 1.614 53.647 52.037 -0.008 0.000 0.631 590 A CB -1.212 17.784 19.000 -0.007 0.000 0.814 590 A HN 0.946 nan 8.150 nan 0.000 0.446 591 G N -1.074 107.706 108.800 -0.033 0.000 2.471 591 G HA2 -0.109 3.785 3.960 -0.110 0.000 0.219 591 G HA3 -0.109 3.785 3.960 -0.110 0.000 0.219 591 G C 1.247 176.190 174.900 0.072 0.000 1.125 591 G CA 0.783 45.880 45.100 -0.004 0.000 0.775 591 G HN 0.457 nan 8.290 nan 0.000 0.548 592 E N -0.258 119.978 120.200 0.060 0.000 2.478 592 E HA 0.097 4.381 4.350 -0.110 0.000 0.194 592 E C 2.217 178.878 176.600 0.102 0.000 1.045 592 E CA -0.243 56.246 56.400 0.149 0.000 0.868 592 E CB 0.179 29.916 29.700 0.062 0.000 0.885 592 E HN 0.346 nan 8.360 nan 0.000 0.505 593 L N 2.339 123.575 121.223 0.023 0.000 1.989 593 L HA -0.206 4.068 4.340 -0.110 0.000 0.211 593 L C 2.272 179.110 176.870 -0.053 0.000 1.071 593 L CA 1.933 56.767 54.840 -0.011 0.000 0.749 593 L CB -0.424 41.620 42.059 -0.026 0.000 0.890 593 L HN 0.051 nan 8.230 nan 0.000 0.431 594 K N -1.839 118.474 120.400 -0.146 0.000 2.442 594 K HA -0.181 4.072 4.320 -0.110 0.000 0.198 594 K C 0.896 177.323 176.600 -0.289 0.000 1.044 594 K CA 1.332 57.476 56.287 -0.238 0.000 0.948 594 K CB -0.608 31.701 32.500 -0.319 0.000 0.762 594 K HN 0.525 nan 8.250 nan 0.000 0.472 595 H N -0.267 118.796 119.070 -0.011 0.000 2.538 595 H HA 0.190 4.679 4.556 -0.110 0.000 0.286 595 H C 1.140 176.465 175.328 -0.004 0.000 1.035 595 H CA 0.807 56.850 56.048 -0.008 0.000 1.169 595 H CB 1.122 30.878 29.762 -0.010 0.000 1.417 595 H HN 0.630 nan 8.280 nan 0.000 0.567 596 G N 0.764 109.600 108.800 0.059 0.000 4.332 596 G HA2 -0.175 3.719 3.960 -0.110 0.000 0.198 596 G HA3 -0.175 3.719 3.960 -0.110 0.000 0.198 596 G C -1.373 173.541 174.900 0.023 0.000 1.460 596 G CA -0.375 44.750 45.100 0.041 0.000 0.900 596 G HN 0.148 nan 8.290 nan 0.000 0.325 597 P HA 0.077 nan 4.420 nan 0.000 0.223 597 P C 1.954 179.254 177.300 0.001 0.000 1.144 597 P CA 0.638 63.747 63.100 0.015 0.000 0.783 597 P CB 0.005 31.719 31.700 0.023 0.000 0.771 598 L N 0.091 121.310 121.223 -0.007 0.000 2.127 598 L HA -0.166 4.108 4.340 -0.110 0.000 0.211 598 L C 2.171 179.033 176.870 -0.013 0.000 1.089 598 L CA 1.863 56.692 54.840 -0.017 0.000 0.757 598 L CB -1.383 40.657 42.059 -0.031 0.000 0.899 598 L HN -0.073 nan 8.230 nan 0.000 0.434 599 A N -0.814 122.001 122.820 -0.008 0.000 1.997 599 A HA -0.241 4.012 4.320 -0.110 0.000 0.221 599 A C 2.139 179.720 177.584 -0.005 0.000 1.172 599 A CA 2.042 54.076 52.037 -0.005 0.000 0.645 599 A CB -0.892 18.108 19.000 0.001 0.000 0.813 599 A HN 0.439 nan 8.150 nan 0.000 0.454 600 L N -0.558 120.661 121.223 -0.006 0.000 2.362 600 L HA 0.003 4.277 4.340 -0.110 0.000 0.219 600 L C 0.719 177.582 176.870 -0.012 0.000 1.134 600 L CA 0.722 55.556 54.840 -0.010 0.000 0.807 600 L CB -0.325 41.724 42.059 -0.017 0.000 0.927 600 L HN 0.140 nan 8.230 nan 0.000 0.447 601 V N 1.415 121.321 119.914 -0.012 0.000 2.470 601 V HA 0.244 4.298 4.120 -0.110 0.000 0.276 601 V C -0.222 175.866 176.094 -0.010 0.000 1.040 601 V CA -0.314 61.978 62.300 -0.012 0.000 1.008 601 V CB 0.572 32.386 31.823 -0.015 0.000 0.990 601 V HN 0.443 nan 8.190 nan 0.000 0.477 602 D N 2.768 123.163 120.400 -0.008 0.000 2.664 602 D HA 0.290 4.864 4.640 -0.110 0.000 0.292 602 D C 0.711 177.008 176.300 -0.004 0.000 1.214 602 D CA -0.730 53.267 54.000 -0.006 0.000 0.932 602 D CB 0.942 41.739 40.800 -0.004 0.000 1.420 602 D HN 0.320 nan 8.370 nan 0.000 0.471 603 K N -0.311 120.087 120.400 -0.003 0.000 2.113 603 K HA -0.116 4.138 4.320 -0.110 0.000 0.208 603 K C 1.411 178.012 176.600 0.001 0.000 1.047 603 K CA 1.509 57.796 56.287 -0.001 0.000 0.928 603 K CB -0.553 31.947 32.500 -0.001 0.000 0.716 603 K HN 0.390 nan 8.250 nan 0.000 0.446 604 L N 0.124 121.347 121.223 0.001 0.000 2.591 604 L HA 0.213 4.487 4.340 -0.110 0.000 0.228 604 L C 0.630 177.502 176.870 0.004 0.000 1.133 604 L CA -0.448 54.394 54.840 0.004 0.000 0.880 604 L CB 0.030 42.092 42.059 0.004 0.000 1.033 604 L HN 0.247 nan 8.230 nan 0.000 0.450 605 M N 2.444 122.044 119.600 0.000 0.000 2.061 605 M HA 0.412 4.826 4.480 -0.110 0.000 0.346 605 M C -2.551 173.747 176.300 -0.003 0.000 1.112 605 M CA -2.654 52.644 55.300 -0.004 0.000 1.021 605 M CB 0.811 33.404 32.600 -0.010 0.000 1.530 605 M HN -0.278 nan 8.290 nan 0.000 0.437 606 P HA 0.282 nan 4.420 nan 0.000 0.280 606 P C -1.305 175.992 177.300 -0.005 0.000 1.244 606 P CA -0.291 62.811 63.100 0.003 0.000 0.784 606 P CB 0.920 32.627 31.700 0.012 0.000 0.913 607 V N 4.754 124.665 119.914 -0.004 0.000 2.604 607 V HA 0.427 4.481 4.120 -0.110 0.000 0.305 607 V C 0.339 176.430 176.094 -0.005 0.000 1.043 607 V CA -0.648 61.647 62.300 -0.008 0.000 0.888 607 V CB 1.960 33.777 31.823 -0.010 0.000 0.995 607 V HN 0.395 nan 8.190 nan 0.000 0.429 608 I N 5.146 125.712 120.570 -0.007 0.000 2.382 608 I HA 0.454 4.558 4.170 -0.110 0.000 0.285 608 I C -0.307 175.804 176.117 -0.009 0.000 1.007 608 I CA -0.132 61.163 61.300 -0.007 0.000 1.142 608 I CB 1.323 39.319 38.000 -0.007 0.000 1.289 608 I HN 0.409 nan 8.210 nan 0.000 0.453 609 M N 6.706 126.298 119.600 -0.013 0.000 2.404 609 M HA 0.533 4.947 4.480 -0.110 0.000 0.338 609 M C -0.531 175.752 176.300 -0.029 0.000 1.150 609 M CA -0.552 54.738 55.300 -0.016 0.000 1.016 609 M CB 2.407 34.995 32.600 -0.022 0.000 1.672 609 M HN 0.401 nan 8.290 nan 0.000 0.448 610 I N 4.717 125.267 120.570 -0.033 0.000 2.347 610 I HA 0.342 4.445 4.170 -0.110 0.000 0.283 610 I C -0.761 175.309 176.117 -0.079 0.000 1.058 610 I CA -0.207 61.041 61.300 -0.087 0.000 1.202 610 I CB 0.252 38.180 38.000 -0.120 0.000 1.386 610 I HN 0.588 nan 8.210 nan 0.000 0.475 611 I N 6.586 127.120 120.570 -0.059 0.000 2.388 611 I HA 0.373 4.476 4.170 -0.110 0.000 0.281 611 I C -0.007 176.143 176.117 0.055 0.000 1.046 611 I CA -0.025 61.266 61.300 -0.015 0.000 1.187 611 I CB 0.560 38.532 38.000 -0.046 0.000 1.351 611 I HN 0.428 nan 8.210 nan 0.000 0.472 612 M N 3.692 123.354 119.600 0.104 0.000 2.777 612 M HA 0.446 4.860 4.480 -0.110 0.000 0.307 612 M C 0.138 176.604 176.300 0.276 0.000 1.228 612 M CA -0.881 54.513 55.300 0.156 0.000 0.871 612 M CB 2.225 34.879 32.600 0.090 0.000 1.721 612 M HN 0.423 nan 8.290 nan 0.000 0.487 613 R N 2.324 122.956 120.500 0.220 0.000 2.609 613 R HA 0.093 4.366 4.340 -0.110 0.000 0.271 613 R C -1.171 175.257 176.300 0.213 0.000 1.403 613 R CA 0.227 56.413 56.100 0.143 0.000 1.138 613 R CB -0.428 29.874 30.300 0.002 0.000 1.142 613 R HN 0.663 nan 8.270 nan 0.000 0.559 614 D N -0.310 120.221 120.400 0.218 0.000 2.867 614 D HA -0.028 4.546 4.640 -0.110 0.000 0.308 614 D C 0.931 177.346 176.300 0.192 0.000 1.202 614 D CA -0.593 53.540 54.000 0.221 0.000 1.035 614 D CB 0.025 40.983 40.800 0.263 0.000 1.427 614 D HN 0.338 nan 8.370 nan 0.000 0.570 615 H N -1.476 117.707 119.070 0.188 0.000 2.521 615 H HA -0.023 4.467 4.556 -0.110 0.000 0.286 615 H C 0.731 176.144 175.328 0.143 0.000 1.034 615 H CA 1.649 57.783 56.048 0.143 0.000 1.278 615 H CB -0.564 29.267 29.762 0.115 0.000 1.386 615 H HN 0.448 nan 8.280 nan 0.000 0.567 616 T N -2.822 111.547 114.554 -0.309 0.000 3.244 616 T HA -0.010 4.274 4.350 -0.110 0.000 0.254 616 T C 1.320 176.026 174.700 0.011 0.000 1.024 616 T CA -0.641 61.355 62.100 -0.173 0.000 0.920 616 T CB -0.851 67.856 68.868 -0.269 0.000 1.042 616 T HN 0.324 nan 8.240 nan 0.000 0.572 617 Y N 2.495 122.783 120.300 -0.021 0.000 2.070 617 Y HA 0.011 4.494 4.550 -0.111 0.000 0.280 617 Y C 2.624 178.525 175.900 0.003 0.000 1.148 617 Y CA 1.723 59.826 58.100 0.006 0.000 1.125 617 Y CB -0.918 37.555 38.460 0.021 0.000 0.975 617 Y HN 0.356 nan 8.280 nan 0.000 0.492 618 A N 0.377 123.229 122.820 0.053 0.000 1.917 618 A HA -0.261 3.993 4.320 -0.110 0.000 0.219 618 A C 2.201 179.729 177.584 -0.093 0.000 1.182 618 A CA 2.294 54.310 52.037 -0.034 0.000 0.633 618 A CB -0.649 18.387 19.000 0.062 0.000 0.819 618 A HN 0.587 nan 8.150 nan 0.000 0.448 619 K N -1.058 119.307 120.400 -0.059 0.000 2.103 619 K HA -0.091 4.163 4.320 -0.110 0.000 0.204 619 K C 2.023 178.569 176.600 -0.090 0.000 1.052 619 K CA 1.245 57.496 56.287 -0.059 0.000 0.945 619 K CB -0.425 32.054 32.500 -0.034 0.000 0.722 619 K HN 0.554 nan 8.250 nan 0.000 0.443 620 C N 1.419 120.647 119.300 -0.120 0.000 2.422 620 C HA -0.073 4.320 4.460 -0.110 0.000 0.279 620 C C 2.644 177.527 174.990 -0.179 0.000 1.305 620 C CA 0.575 59.515 59.018 -0.130 0.000 1.757 620 C CB -0.582 27.084 27.740 -0.123 0.000 1.962 620 C HN 0.464 nan 8.230 nan 0.000 0.499 621 Q N 0.815 120.453 119.800 -0.271 0.000 2.119 621 Q HA -0.083 4.191 4.340 -0.110 0.000 0.201 621 Q C 1.952 177.870 176.000 -0.137 0.000 0.972 621 Q CA 1.075 56.730 55.803 -0.247 0.000 0.847 621 Q CB -0.599 27.942 28.738 -0.328 0.000 0.903 621 Q HN 0.696 nan 8.270 nan 0.000 0.433 622 N N 0.978 119.612 118.700 -0.110 0.000 2.104 622 N HA -0.131 4.543 4.740 -0.110 0.000 0.190 622 N C 1.693 177.162 175.510 -0.068 0.000 1.024 622 N CA 1.388 54.393 53.050 -0.074 0.000 0.853 622 N CB -0.176 38.275 38.487 -0.060 0.000 1.008 622 N HN 0.229 nan 8.380 nan 0.000 0.424 623 A N 1.194 123.971 122.820 -0.072 0.000 1.933 623 A HA -0.089 4.165 4.320 -0.110 0.000 0.218 623 A C 2.251 179.802 177.584 -0.055 0.000 1.175 623 A CA 0.883 52.885 52.037 -0.059 0.000 0.628 623 A CB -0.653 18.316 19.000 -0.051 0.000 0.814 623 A HN 0.238 nan 8.150 nan 0.000 0.444 624 L N -0.025 121.158 121.223 -0.067 0.000 2.012 624 L HA -0.222 4.052 4.340 -0.110 0.000 0.210 624 L C 2.409 179.251 176.870 -0.047 0.000 1.073 624 L CA 2.514 57.319 54.840 -0.057 0.000 0.748 624 L CB -0.846 41.169 42.059 -0.072 0.000 0.891 624 L HN 0.515 nan 8.230 nan 0.000 0.431 625 Q N -1.023 118.747 119.800 -0.051 0.000 2.124 625 Q HA -0.238 4.036 4.340 -0.110 0.000 0.202 625 Q C 2.237 178.215 176.000 -0.036 0.000 0.977 625 Q CA 1.818 57.597 55.803 -0.040 0.000 0.850 625 Q CB -0.200 28.513 28.738 -0.041 0.000 0.901 625 Q HN 0.663 nan 8.270 nan 0.000 0.429 626 Q N -0.262 119.514 119.800 -0.041 0.000 2.124 626 Q HA -0.134 4.140 4.340 -0.110 0.000 0.202 626 Q C 2.140 178.121 176.000 -0.033 0.000 0.977 626 Q CA 1.362 57.141 55.803 -0.039 0.000 0.850 626 Q CB 0.076 28.785 28.738 -0.048 0.000 0.901 626 Q HN 0.209 nan 8.270 nan 0.000 0.429 627 V N -0.302 119.593 119.914 -0.031 0.000 2.323 627 V HA -0.193 3.861 4.120 -0.110 0.000 0.244 627 V C 2.139 178.220 176.094 -0.021 0.000 1.041 627 V CA 1.202 63.486 62.300 -0.025 0.000 1.025 627 V CB -0.343 31.466 31.823 -0.024 0.000 0.656 627 V HN 0.174 nan 8.190 nan 0.000 0.451 628 V N 0.516 120.417 119.914 -0.022 0.000 2.295 628 V HA -0.253 3.801 4.120 -0.110 0.000 0.246 628 V C 2.690 178.775 176.094 -0.016 0.000 1.049 628 V CA 2.094 64.383 62.300 -0.018 0.000 1.024 628 V CB -1.048 30.764 31.823 -0.018 0.000 0.648 628 V HN 0.560 nan 8.190 nan 0.000 0.447 629 A N -0.508 122.301 122.820 -0.019 0.000 2.125 629 A HA -0.146 4.108 4.320 -0.110 0.000 0.219 629 A C 1.997 179.572 177.584 -0.016 0.000 1.156 629 A CA 1.104 53.131 52.037 -0.017 0.000 0.671 629 A CB -0.326 18.662 19.000 -0.020 0.000 0.794 629 A HN 0.451 nan 8.150 nan 0.000 0.459 630 R N -0.831 119.659 120.500 -0.016 0.000 2.426 630 R HA 0.143 4.417 4.340 -0.110 0.000 0.263 630 R C -0.216 176.077 176.300 -0.011 0.000 0.961 630 R CA 0.322 56.414 56.100 -0.014 0.000 1.086 630 R CB -0.319 29.971 30.300 -0.016 0.000 1.186 630 R HN 0.735 nan 8.270 nan 0.000 0.537 631 Q N -1.116 118.677 119.800 -0.010 0.000 2.489 631 Q HA -0.131 4.142 4.340 -0.110 0.000 0.259 631 Q C 0.285 176.281 176.000 -0.007 0.000 0.934 631 Q CA 0.821 56.619 55.803 -0.008 0.000 1.131 631 Q CB -1.722 27.012 28.738 -0.006 0.000 1.472 631 Q HN 0.489 nan 8.270 nan 0.000 0.560 632 G N 0.422 109.217 108.800 -0.009 0.000 2.448 632 G HA2 0.550 4.444 3.960 -0.110 0.000 0.285 632 G HA3 0.550 4.444 3.960 -0.110 0.000 0.285 632 G C -0.407 174.489 174.900 -0.007 0.000 1.176 632 G CA -0.667 44.428 45.100 -0.008 0.000 0.852 632 G HN 0.114 nan 8.290 nan 0.000 0.530 633 R N 2.016 122.514 120.500 -0.004 0.000 2.312 633 R HA 0.293 4.567 4.340 -0.110 0.000 0.310 633 R C -2.499 173.801 176.300 -0.001 0.000 1.064 633 R CA -1.276 54.823 56.100 -0.002 0.000 0.983 633 R CB 1.954 32.255 30.300 0.002 0.000 1.139 633 R HN 0.407 nan 8.270 nan 0.000 0.536 634 P HA 0.144 nan 4.420 nan 0.000 0.292 634 P C -0.287 177.011 177.300 -0.003 0.000 1.287 634 P CA -0.494 62.603 63.100 -0.006 0.000 0.800 634 P CB 1.660 33.353 31.700 -0.012 0.000 0.945 635 V N 4.399 124.312 119.914 -0.000 0.000 2.370 635 V HA 0.060 4.113 4.120 -0.110 0.000 0.257 635 V C 0.623 176.715 176.094 -0.004 0.000 1.064 635 V CA -0.375 61.926 62.300 0.002 0.000 0.975 635 V CB 0.732 32.559 31.823 0.007 0.000 1.067 635 V HN 0.278 nan 8.190 nan 0.000 0.485 636 V N 7.011 126.922 119.914 -0.005 0.000 2.385 636 V HA 0.318 4.372 4.120 -0.110 0.000 0.269 636 V C 0.366 176.453 176.094 -0.011 0.000 1.043 636 V CA -0.312 61.982 62.300 -0.010 0.000 0.906 636 V CB 1.207 33.025 31.823 -0.008 0.000 0.995 636 V HN 0.651 nan 8.190 nan 0.000 0.467 637 I N 6.330 126.886 120.570 -0.024 0.000 2.329 637 I HA 0.234 4.338 4.170 -0.110 0.000 0.295 637 I C 0.609 176.702 176.117 -0.040 0.000 1.109 637 I CA 0.134 61.415 61.300 -0.033 0.000 1.297 637 I CB -0.044 37.925 38.000 -0.052 0.000 1.433 637 I HN 0.831 nan 8.210 nan 0.000 0.509 638 C N 3.221 122.514 119.300 -0.012 0.000 3.119 638 C HA 0.533 4.927 4.460 -0.110 0.000 0.359 638 C C 0.039 175.043 174.990 0.025 0.000 1.486 638 C CA -0.974 58.052 59.018 0.013 0.000 1.556 638 C CB 1.762 29.524 27.740 0.037 0.000 2.063 638 C HN 0.637 nan 8.230 nan 0.000 0.454 639 D N 0.437 120.867 120.400 0.051 0.000 2.341 639 D HA 0.106 4.680 4.640 -0.110 0.000 0.245 639 D C 0.690 177.009 176.300 0.031 0.000 1.106 639 D CA 0.103 54.134 54.000 0.053 0.000 0.905 639 D CB 1.205 42.038 40.800 0.054 0.000 1.202 639 D HN 0.718 nan 8.370 nan 0.000 0.426 640 K N 1.911 122.329 120.400 0.030 0.000 2.097 640 K HA -0.153 4.101 4.320 -0.110 0.000 0.206 640 K C 0.734 177.338 176.600 0.006 0.000 1.049 640 K CA 1.254 57.552 56.287 0.019 0.000 0.933 640 K CB 0.179 32.692 32.500 0.022 0.000 0.717 640 K HN 0.453 nan 8.250 nan 0.000 0.442 641 E N 0.553 120.748 120.200 -0.008 0.000 2.370 641 E HA -0.011 4.273 4.350 -0.110 0.000 0.194 641 E C -0.825 175.748 176.600 -0.046 0.000 1.057 641 E CA -0.181 56.199 56.400 -0.033 0.000 1.011 641 E CB 0.449 30.113 29.700 -0.058 0.000 1.132 641 E HN 0.140 nan 8.360 nan 0.000 0.450 642 D N 1.206 121.595 120.400 -0.019 0.000 2.518 642 D HA 0.003 4.577 4.640 -0.110 0.000 0.230 642 D C 1.274 177.584 176.300 0.017 0.000 1.138 642 D CA -0.125 53.871 54.000 -0.007 0.000 0.964 642 D CB 0.590 41.416 40.800 0.043 0.000 1.011 642 D HN 0.074 nan 8.370 nan 0.000 0.517 643 T N -0.013 114.542 114.554 0.002 0.000 2.720 643 T HA -0.173 4.111 4.350 -0.110 0.000 0.268 643 T C 1.291 176.006 174.700 0.025 0.000 1.037 643 T CA 0.808 62.913 62.100 0.009 0.000 1.144 643 T CB -0.048 68.819 68.868 -0.001 0.000 0.864 643 T HN 0.196 nan 8.240 nan 0.000 0.444 644 E N 0.960 121.184 120.200 0.041 0.000 2.516 644 E HA 0.040 4.324 4.350 -0.110 0.000 0.199 644 E C 1.489 178.127 176.600 0.064 0.000 1.069 644 E CA 0.658 57.091 56.400 0.054 0.000 0.876 644 E CB -0.196 29.548 29.700 0.073 0.000 0.843 644 E HN 0.687 nan 8.360 nan 0.000 0.530 645 T N -0.379 114.215 114.554 0.067 0.000 2.964 645 T HA 0.217 4.501 4.350 -0.110 0.000 0.249 645 T C 2.000 176.720 174.700 0.033 0.000 1.000 645 T CA -0.264 61.869 62.100 0.054 0.000 0.992 645 T CB 0.291 69.207 68.868 0.080 0.000 1.087 645 T HN 0.033 nan 8.240 nan 0.000 0.489 646 I N 2.319 122.907 120.570 0.030 0.000 2.202 646 I HA -0.150 3.954 4.170 -0.110 0.000 0.242 646 I C 2.574 178.700 176.117 0.015 0.000 1.091 646 I CA 1.386 62.698 61.300 0.020 0.000 1.368 646 I CB -0.207 37.803 38.000 0.017 0.000 1.058 646 I HN 0.264 nan 8.210 nan 0.000 0.410 647 K N 0.401 120.811 120.400 0.015 0.000 2.116 647 K HA -0.042 4.212 4.320 -0.110 0.000 0.203 647 K C 1.581 178.187 176.600 0.011 0.000 1.052 647 K CA 1.206 57.500 56.287 0.012 0.000 0.952 647 K CB -0.351 32.156 32.500 0.011 0.000 0.729 647 K HN 0.242 nan 8.250 nan 0.000 0.446 648 N N 0.811 119.520 118.700 0.013 0.000 2.512 648 N HA -0.020 4.654 4.740 -0.110 0.000 0.183 648 N C -0.255 175.259 175.510 0.006 0.000 1.073 648 N CA 0.838 53.894 53.050 0.010 0.000 0.911 648 N CB 0.287 38.781 38.487 0.013 0.000 0.964 648 N HN 0.252 nan 8.380 nan 0.000 0.447 649 T N 0.023 114.581 114.554 0.007 0.000 2.841 649 T HA 0.207 4.491 4.350 -0.110 0.000 0.283 649 T C 1.019 175.722 174.700 0.006 0.000 1.000 649 T CA -0.689 61.413 62.100 0.004 0.000 0.977 649 T CB 3.188 72.058 68.868 0.003 0.000 0.979 649 T HN -0.098 nan 8.240 nan 0.000 0.446 650 K N 2.007 122.410 120.400 0.005 0.000 1.973 650 K HA 0.004 4.258 4.320 -0.110 0.000 0.212 650 K C 0.361 176.966 176.600 0.007 0.000 1.047 650 K CA 1.221 57.512 56.287 0.006 0.000 0.937 650 K CB 0.190 32.694 32.500 0.006 0.000 0.721 650 K HN 0.426 nan 8.250 nan 0.000 0.440 651 R N 1.091 121.595 120.500 0.008 0.000 2.294 651 R HA 0.189 4.463 4.340 -0.110 0.000 0.319 651 R C -0.901 175.404 176.300 0.008 0.000 0.984 651 R CA -0.330 55.775 56.100 0.009 0.000 0.861 651 R CB 1.767 32.074 30.300 0.011 0.000 1.104 651 R HN 0.239 nan 8.270 nan 0.000 0.451 652 T N -0.212 114.347 114.554 0.010 0.000 2.881 652 T HA 0.470 4.754 4.350 -0.110 0.000 0.290 652 T C 0.067 174.773 174.700 0.010 0.000 1.000 652 T CA -0.814 61.291 62.100 0.009 0.000 0.978 652 T CB 1.159 70.034 68.868 0.011 0.000 0.997 652 T HN 0.404 nan 8.240 nan 0.000 0.443 653 I N 2.903 123.478 120.570 0.008 0.000 2.313 653 I HA 0.256 4.360 4.170 -0.110 0.000 0.286 653 I C 0.179 176.300 176.117 0.005 0.000 1.091 653 I CA -0.863 60.442 61.300 0.009 0.000 1.216 653 I CB 0.457 38.461 38.000 0.007 0.000 1.434 653 I HN 0.493 nan 8.210 nan 0.000 0.487 654 K N 4.473 124.880 120.400 0.010 0.000 2.379 654 K HA 0.389 4.643 4.320 -0.110 0.000 0.284 654 K C -0.520 176.087 176.600 0.010 0.000 1.044 654 K CA -0.117 56.177 56.287 0.012 0.000 0.974 654 K CB 1.302 33.810 32.500 0.014 0.000 0.962 654 K HN 0.290 nan 8.250 nan 0.000 0.474 655 V N 5.673 125.593 119.914 0.011 0.000 2.715 655 V HA 0.388 4.442 4.120 -0.110 0.000 0.310 655 V C -2.085 174.024 176.094 0.026 0.000 1.054 655 V CA -2.262 60.043 62.300 0.008 0.000 0.928 655 V CB 1.805 33.625 31.823 -0.005 0.000 1.007 655 V HN 0.740 nan 8.190 nan 0.000 0.437 656 P HA 0.122 nan 4.420 nan 0.000 0.272 656 P C -1.056 176.285 177.300 0.068 0.000 1.230 656 P CA -0.095 63.030 63.100 0.040 0.000 0.788 656 P CB 0.496 32.205 31.700 0.016 0.000 0.949 657 H N 0.314 119.377 119.070 -0.012 0.000 2.548 657 H HA 0.508 4.998 4.556 -0.111 0.000 0.331 657 H C -0.307 175.013 175.328 -0.014 0.000 1.093 657 H CA 0.332 56.374 56.048 -0.009 0.000 1.367 657 H CB 0.611 30.366 29.762 -0.012 0.000 1.455 657 H HN 0.289 nan 8.280 nan 0.000 0.519 658 S N 2.931 118.257 115.700 -0.623 0.000 2.720 658 S HA 0.401 4.805 4.470 -0.110 0.000 0.287 658 S C -1.079 173.156 174.600 -0.609 0.000 1.168 658 S CA -0.550 57.350 58.200 -0.501 0.000 0.832 658 S CB 0.996 64.054 63.200 -0.237 0.000 1.166 658 S HN 0.595 nan 8.310 nan 0.000 0.493 659 V N 2.610 122.332 119.914 -0.320 0.000 2.740 659 V HA 0.144 4.198 4.120 -0.110 0.000 0.303 659 V C 1.098 177.054 176.094 -0.229 0.000 1.054 659 V CA 0.885 63.057 62.300 -0.213 0.000 1.106 659 V CB 0.579 32.335 31.823 -0.112 0.000 0.957 659 V HN 1.082 nan 8.190 nan 0.000 0.486 660 D N 3.929 124.204 120.400 -0.208 0.000 2.170 660 D HA -0.267 4.307 4.640 -0.110 0.000 0.193 660 D C 1.652 177.424 176.300 -0.879 0.000 1.004 660 D CA 2.365 56.139 54.000 -0.378 0.000 0.860 660 D CB -1.044 39.641 40.800 -0.192 0.000 0.931 660 D HN 0.813 nan 8.370 nan 0.000 0.448 661 C N -1.056 117.816 119.300 -0.713 0.000 2.576 661 C HA 0.408 4.802 4.460 -0.110 0.000 0.267 661 C C 2.282 177.233 174.990 -0.065 0.000 1.364 661 C CA -0.584 58.099 59.018 -0.560 0.000 1.723 661 C CB -1.648 26.004 27.740 -0.146 0.000 1.778 661 C HN 0.313 nan 8.230 nan 0.000 0.572 662 L N -0.476 120.681 121.223 -0.110 0.000 2.575 662 L HA 0.083 4.357 4.340 -0.110 0.000 0.228 662 L C 2.682 179.460 176.870 -0.154 0.000 1.075 662 L CA 0.248 55.042 54.840 -0.077 0.000 0.867 662 L CB -0.704 41.295 42.059 -0.100 0.000 1.097 662 L HN 0.148 nan 8.230 nan 0.000 0.485 663 Q N 0.824 120.560 119.800 -0.107 0.000 2.217 663 Q HA -0.194 4.080 4.340 -0.110 0.000 0.209 663 Q C 2.201 178.289 176.000 0.146 0.000 0.988 663 Q CA 1.835 57.649 55.803 0.018 0.000 0.878 663 Q CB -0.454 28.364 28.738 0.133 0.000 0.909 663 Q HN 0.602 nan 8.270 nan 0.000 0.424 664 G N 1.001 109.894 108.800 0.154 0.000 2.475 664 G HA2 -0.242 3.652 3.960 -0.110 0.000 0.220 664 G HA3 -0.242 3.652 3.960 -0.110 0.000 0.220 664 G C 1.522 176.448 174.900 0.043 0.000 1.125 664 G CA 0.746 46.010 45.100 0.273 0.000 0.755 664 G HN 0.325 nan 8.290 nan 0.000 0.565 665 I N 0.015 120.349 120.570 -0.394 0.000 2.202 665 I HA -0.093 4.010 4.170 -0.110 0.000 0.242 665 I C 2.699 178.721 176.117 -0.158 0.000 1.091 665 I CA 0.712 61.753 61.300 -0.433 0.000 1.368 665 I CB -0.228 37.383 38.000 -0.649 0.000 1.058 665 I HN 0.141 nan 8.210 nan 0.000 0.410 666 L N -0.200 120.952 121.223 -0.118 0.000 2.072 666 L HA -0.129 4.145 4.340 -0.110 0.000 0.205 666 L C 2.480 179.331 176.870 -0.032 0.000 1.079 666 L CA 1.106 55.905 54.840 -0.069 0.000 0.752 666 L CB -0.412 41.612 42.059 -0.059 0.000 0.906 666 L HN 0.135 nan 8.230 nan 0.000 0.436 667 S N -1.049 114.657 115.700 0.010 0.000 2.522 667 S HA -0.068 4.336 4.470 -0.110 0.000 0.227 667 S C 1.711 176.313 174.600 0.004 0.000 0.986 667 S CA 0.400 58.597 58.200 -0.006 0.000 0.929 667 S CB 0.345 63.512 63.200 -0.056 0.000 0.769 667 S HN 0.228 nan 8.310 nan 0.000 0.529 668 V N 1.530 121.462 119.914 0.029 0.000 2.951 668 V HA 0.070 4.124 4.120 -0.110 0.000 0.255 668 V C 1.553 177.621 176.094 -0.044 0.000 1.088 668 V CA 0.808 63.109 62.300 0.002 0.000 1.109 668 V CB -0.332 31.518 31.823 0.045 0.000 0.724 668 V HN 0.451 nan 8.190 nan 0.000 0.471 669 I N 0.891 121.430 120.570 -0.052 0.000 2.179 669 I HA -0.126 3.978 4.170 -0.110 0.000 0.242 669 I C -0.171 175.893 176.117 -0.088 0.000 1.088 669 I CA 1.555 62.800 61.300 -0.092 0.000 1.357 669 I CB -1.563 36.366 38.000 -0.118 0.000 1.051 669 I HN 0.343 nan 8.210 nan 0.000 0.409 670 P HA -0.170 nan 4.420 nan 0.000 0.216 670 P C 1.893 179.182 177.300 -0.018 0.000 1.150 670 P CA 1.517 64.600 63.100 -0.027 0.000 0.843 670 P CB 0.008 31.698 31.700 -0.016 0.000 0.787 671 L N -0.544 120.659 121.223 -0.034 0.000 2.109 671 L HA -0.156 4.118 4.340 -0.110 0.000 0.207 671 L C 2.749 179.594 176.870 -0.042 0.000 1.086 671 L CA 1.286 56.106 54.840 -0.034 0.000 0.760 671 L CB -1.024 41.005 42.059 -0.051 0.000 0.910 671 L HN 0.071 nan 8.230 nan 0.000 0.437 672 Q N 0.037 119.797 119.800 -0.067 0.000 2.230 672 Q HA -0.143 4.131 4.340 -0.110 0.000 0.202 672 Q C 2.089 178.054 176.000 -0.060 0.000 0.963 672 Q CA 1.211 56.970 55.803 -0.073 0.000 0.866 672 Q CB -0.225 28.452 28.738 -0.101 0.000 0.931 672 Q HN 0.507 nan 8.270 nan 0.000 0.452 673 L N 0.095 121.277 121.223 -0.067 0.000 2.131 673 L HA -0.098 4.176 4.340 -0.110 0.000 0.206 673 L C 2.347 179.229 176.870 0.021 0.000 1.087 673 L CA 0.386 55.192 54.840 -0.057 0.000 0.767 673 L CB -0.275 41.766 42.059 -0.030 0.000 0.917 673 L HN 0.224 nan 8.230 nan 0.000 0.441 674 L N 0.192 121.454 121.223 0.064 0.000 2.093 674 L HA -0.120 4.154 4.340 -0.110 0.000 0.208 674 L C 2.611 179.518 176.870 0.061 0.000 1.085 674 L CA 1.745 56.645 54.840 0.099 0.000 0.755 674 L CB -0.502 41.596 42.059 0.066 0.000 0.904 674 L HN 0.146 nan 8.230 nan 0.000 0.435 675 A N -1.044 121.792 122.820 0.026 0.000 1.930 675 A HA -0.242 4.012 4.320 -0.110 0.000 0.217 675 A C 2.197 179.796 177.584 0.025 0.000 1.175 675 A CA 1.704 53.745 52.037 0.007 0.000 0.627 675 A CB -1.014 17.977 19.000 -0.014 0.000 0.815 675 A HN 0.543 nan 8.150 nan 0.000 0.443 676 F N 0.324 120.202 119.950 -0.120 0.000 2.113 676 F HA -0.148 4.308 4.527 -0.119 0.000 0.297 676 F C 2.387 178.143 175.800 -0.073 0.000 1.103 676 F CA 2.041 59.958 58.000 -0.139 0.000 1.248 676 F CB -0.449 38.404 39.000 -0.246 0.000 0.999 676 F HN 0.341 nan 8.300 nan 0.000 0.475 677 H N 0.421 119.382 119.070 -0.182 0.000 2.389 677 H HA -0.050 4.436 4.556 -0.117 0.000 0.299 677 H C 2.526 177.746 175.328 -0.181 0.000 1.081 677 H CA 1.722 57.605 56.048 -0.276 0.000 1.345 677 H CB -0.744 28.999 29.762 -0.032 0.000 1.393 677 H HN 0.340 nan 8.280 nan 0.000 0.520 678 L N 0.161 121.407 121.223 0.039 0.000 2.083 678 L HA -0.144 4.130 4.340 -0.110 0.000 0.209 678 L C 2.755 179.653 176.870 0.046 0.000 1.083 678 L CA 0.943 55.817 54.840 0.056 0.000 0.752 678 L CB -0.374 41.720 42.059 0.058 0.000 0.899 678 L HN 0.215 nan 8.230 nan 0.000 0.433 679 A N -0.708 122.099 122.820 -0.020 0.000 1.933 679 A HA -0.149 4.105 4.320 -0.110 0.000 0.218 679 A C 2.279 179.874 177.584 0.017 0.000 1.175 679 A CA 1.756 53.820 52.037 0.045 0.000 0.628 679 A CB -0.717 18.264 19.000 -0.033 0.000 0.814 679 A HN 0.211 nan 8.150 nan 0.000 0.444 680 V N -0.201 119.608 119.914 -0.176 0.000 2.270 680 V HA -0.237 3.817 4.120 -0.110 0.000 0.245 680 V C 2.531 178.562 176.094 -0.105 0.000 1.043 680 V CA 1.876 64.067 62.300 -0.182 0.000 1.014 680 V CB -0.818 30.804 31.823 -0.335 0.000 0.645 680 V HN 0.561 nan 8.190 nan 0.000 0.447 681 L N -0.339 120.835 121.223 -0.083 0.000 2.051 681 L HA -0.235 4.039 4.340 -0.110 0.000 0.214 681 L C 2.629 179.490 176.870 -0.014 0.000 1.076 681 L CA 1.834 56.619 54.840 -0.093 0.000 0.758 681 L CB -0.426 41.599 42.059 -0.057 0.000 0.890 681 L HN 0.249 nan 8.230 nan 0.000 0.433 682 R N -0.364 120.186 120.500 0.084 0.000 2.313 682 R HA 0.105 4.379 4.340 -0.110 0.000 0.199 682 R C 0.883 176.950 176.300 -0.388 0.000 0.958 682 R CA 0.571 56.668 56.100 -0.005 0.000 1.047 682 R CB 0.028 30.347 30.300 0.032 0.000 0.955 682 R HN 0.430 nan 8.270 nan 0.000 0.481 683 G N 1.057 109.704 108.800 -0.254 0.000 2.326 683 G HA2 -0.291 3.603 3.960 -0.110 0.000 0.286 683 G HA3 -0.291 3.603 3.960 -0.110 0.000 0.286 683 G C -0.545 174.194 174.900 -0.268 0.000 1.096 683 G CA -0.210 44.753 45.100 -0.228 0.000 1.003 683 G HN 0.338 nan 8.290 nan 0.000 0.503 684 Y N -0.756 119.583 120.300 0.065 0.000 2.509 684 Y HA 0.516 5.000 4.550 -0.111 0.000 0.341 684 Y C 0.372 176.323 175.900 0.084 0.000 1.038 684 Y CA -1.220 56.944 58.100 0.108 0.000 1.089 684 Y CB 1.700 40.262 38.460 0.169 0.000 1.241 684 Y HN 0.141 nan 8.280 nan 0.000 0.468 685 D N 1.566 122.147 120.400 0.302 0.000 2.422 685 D HA 0.102 4.675 4.640 -0.110 0.000 0.227 685 D C 0.724 177.143 176.300 0.199 0.000 1.190 685 D CA 0.282 54.405 54.000 0.206 0.000 0.905 685 D CB 1.053 41.956 40.800 0.173 0.000 1.034 685 D HN 0.401 nan 8.370 nan 0.000 0.507 686 V N 3.275 123.305 119.914 0.193 0.000 2.317 686 V HA -0.241 3.813 4.120 -0.110 0.000 0.251 686 V C 0.897 177.094 176.094 0.171 0.000 1.065 686 V CA 1.617 64.030 62.300 0.188 0.000 1.049 686 V CB -0.325 31.678 31.823 0.300 0.000 0.651 686 V HN 0.553 nan 8.190 nan 0.000 0.450 687 D N 0.000 120.513 120.400 0.188 0.000 6.856 687 D HA 0.000 4.574 4.640 -0.110 0.000 0.175 687 D CA 0.000 54.113 54.000 0.188 0.000 0.868 687 D CB 0.000 40.957 40.800 0.261 0.000 0.688 687 D HN 0.000 nan 8.370 nan 0.000 0.683