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 3byh_1_B DATA FIRST_RESID 388 DATA SEQUENCE DVETCRDERC YRLWINSLGI DSYVNNVFED VRNGWILLEV LDKVSPSSVN DATA SEQUENCE WKHASKPPIK MPFRKVENCN QVIKIGKQLK FSLVNVAGND IVQGNKKLIL DATA SEQUENCE GLLWQLMRFH MLQLLKSLRS XXXXXEMTDA DILSWANRKV RTMGRKLQIE DATA SEQUENCE SFKDKSLSSG LFFLNLLWAV EPRVVNWNLV TKGETDDEKR LNATYIVSVA DATA SEQUENCE RKLGCSVFLL PEDIVEVNQK MILILTASIM YWSLQR 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 388 D HA 0.000 nan 4.640 nan 0.000 0.175 388 D C 0.000 176.318 176.300 0.031 0.000 2.045 388 D CA 0.000 54.010 54.000 0.017 0.000 0.868 388 D CB 0.000 40.806 40.800 0.011 0.000 0.688 389 V N 1.136 121.065 119.914 0.026 0.000 3.129 389 V HA -0.025 4.095 4.120 -0.000 0.000 0.259 389 V C 1.621 177.736 176.094 0.034 0.000 1.116 389 V CA 1.707 64.025 62.300 0.030 0.000 1.127 389 V CB -0.038 31.797 31.823 0.020 0.000 0.742 389 V HN 0.027 nan 8.190 nan 0.000 0.474 390 E N -0.105 120.113 120.200 0.030 0.000 2.274 390 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 390 E C 2.120 178.758 176.600 0.064 0.000 0.996 390 E CA 1.505 57.921 56.400 0.027 0.000 0.840 390 E CB -0.348 29.358 29.700 0.010 0.000 0.772 390 E HN 0.572 nan 8.360 nan 0.000 0.491 391 T N -0.143 114.470 114.554 0.099 0.000 2.821 391 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 391 T C 1.972 176.802 174.700 0.217 0.000 1.046 391 T CA 1.146 63.363 62.100 0.195 0.000 1.139 391 T CB -0.505 68.471 68.868 0.179 0.000 0.871 391 T HN 0.383 nan 8.240 nan 0.000 0.454 392 C N 1.734 121.117 119.300 0.139 0.000 2.440 392 C HA 0.058 4.518 4.460 -0.000 0.000 0.278 392 C C 2.802 177.822 174.990 0.050 0.000 1.295 392 C CA 0.451 59.533 59.018 0.107 0.000 1.738 392 C CB -0.991 26.795 27.740 0.076 0.000 1.987 392 C HN 0.478 nan 8.230 nan 0.000 0.492 393 R N 0.530 121.048 120.500 0.031 0.000 2.073 393 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 393 R C 1.859 178.128 176.300 -0.050 0.000 1.120 393 R CA 1.760 57.853 56.100 -0.012 0.000 0.967 393 R CB -0.421 29.867 30.300 -0.020 0.000 0.862 393 R HN 0.577 nan 8.270 nan 0.000 0.436 394 D N 0.541 120.929 120.400 -0.020 0.000 2.144 394 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 394 D C 1.822 178.099 176.300 -0.038 0.000 0.984 394 D CA 0.848 54.820 54.000 -0.046 0.000 0.834 394 D CB -0.113 40.781 40.800 0.156 0.000 0.955 394 D HN 0.184 nan 8.370 nan 0.000 0.465 395 E N 1.545 121.709 120.200 -0.061 0.000 2.058 395 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 395 E C 2.083 178.609 176.600 -0.122 0.000 0.997 395 E CA 0.858 57.121 56.400 -0.227 0.000 0.801 395 E CB -0.035 29.521 29.700 -0.239 0.000 0.746 395 E HN 0.220 nan 8.360 nan 0.000 0.450 396 R N 0.052 120.508 120.500 -0.073 0.000 2.066 396 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 396 R C 2.771 179.039 176.300 -0.054 0.000 1.131 396 R CA 1.594 57.666 56.100 -0.047 0.000 0.955 396 R CB -0.889 29.396 30.300 -0.025 0.000 0.851 396 R HN 0.342 nan 8.270 nan 0.000 0.432 397 C N 0.341 119.566 119.300 -0.125 0.000 2.388 397 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 397 C C 2.488 177.396 174.990 -0.135 0.000 1.210 397 C CA 1.150 60.046 59.018 -0.203 0.000 1.743 397 C CB -1.287 26.191 27.740 -0.437 0.000 2.047 397 C HN 0.646 nan 8.230 nan 0.000 0.458 398 Y N 0.261 120.605 120.300 0.073 0.000 2.352 398 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 398 Y C 2.807 178.783 175.900 0.128 0.000 1.136 398 Y CA 1.581 59.780 58.100 0.165 0.000 1.227 398 Y CB -0.454 38.065 38.460 0.099 0.000 0.991 398 Y HN 0.374 nan 8.280 nan 0.000 0.545 399 R N 0.710 121.277 120.500 0.112 0.000 2.066 399 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 399 R C 1.926 178.192 176.300 -0.056 0.000 1.131 399 R CA 1.357 57.444 56.100 -0.021 0.000 0.955 399 R CB -0.376 29.882 30.300 -0.071 0.000 0.851 399 R HN 0.357 nan 8.270 nan 0.000 0.432 400 L N -0.822 120.424 121.223 0.038 0.000 2.093 400 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 400 L C 2.306 179.300 176.870 0.207 0.000 1.085 400 L CA 1.075 55.982 54.840 0.111 0.000 0.755 400 L CB -0.582 41.575 42.059 0.164 0.000 0.904 400 L HN 0.372 nan 8.230 nan 0.000 0.435 401 W N 1.393 122.732 121.300 0.065 0.000 2.355 401 W HA -0.181 4.479 4.660 -0.000 0.000 0.309 401 W C 2.260 178.727 176.519 -0.087 0.000 1.206 401 W CA 1.423 58.845 57.345 0.128 0.000 1.284 401 W CB -0.272 29.284 29.460 0.159 0.000 1.145 401 W HN -0.042 nan 8.180 nan 0.000 0.502 402 I N 0.878 121.281 120.570 -0.279 0.000 2.264 402 I HA -0.355 3.815 4.170 -0.000 0.000 0.248 402 I C 1.756 177.400 176.117 -0.788 0.000 1.111 402 I CA 1.890 62.837 61.300 -0.588 0.000 1.382 402 I CB -0.854 36.975 38.000 -0.285 0.000 1.060 402 I HN 0.104 nan 8.210 nan 0.000 0.418 403 N N 0.031 118.183 118.700 -0.915 0.000 2.550 403 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 403 N C 1.426 175.353 175.510 -2.638 0.000 1.110 403 N CA 0.914 53.279 53.050 -1.142 0.000 0.912 403 N CB 0.116 38.147 38.487 -0.760 0.000 0.968 403 N HN 0.356 nan 8.380 nan 0.000 0.448 404 S N -0.594 111.848 115.700 -5.430 0.000 2.559 404 S HA 0.205 4.675 4.470 -0.000 0.000 0.226 404 S C 1.331 176.887 174.600 1.595 0.000 1.000 404 S CA -0.380 48.615 58.200 -15.341 0.000 0.948 404 S CB -0.029 43.619 63.200 -32.587 0.000 0.870 404 S HN 0.164 nan 8.310 nan 0.000 0.497 405 L N 1.256 122.314 121.223 -0.276 0.000 2.478 405 L HA 0.295 4.635 4.340 -0.000 0.000 0.223 405 L C 1.828 178.661 176.870 -0.062 0.000 1.140 405 L CA 0.660 55.406 54.840 -0.156 0.000 0.842 405 L CB -0.617 41.145 42.059 -0.494 0.000 0.953 405 L HN 0.629 nan 8.230 nan 0.000 0.452 406 G N 0.883 109.665 108.800 -0.029 0.000 2.131 406 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.223 406 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.223 406 G C 0.246 175.112 174.900 -0.057 0.000 0.990 406 G CA 0.050 45.154 45.100 0.007 0.000 0.671 406 G HN 0.310 nan 8.290 nan 0.000 0.521 407 I N 0.055 120.547 120.570 -0.130 0.000 2.836 407 I HA 0.209 4.378 4.170 -0.000 0.000 0.285 407 I C 1.006 177.090 176.117 -0.055 0.000 1.174 407 I CA -0.141 61.085 61.300 -0.123 0.000 1.405 407 I CB 0.515 38.402 38.000 -0.189 0.000 1.385 407 I HN 0.050 nan 8.210 nan 0.000 0.594 408 D N 3.954 124.340 120.400 -0.023 0.000 2.323 408 D HA 0.026 4.666 4.640 -0.000 0.000 0.209 408 D C 0.249 176.589 176.300 0.067 0.000 0.973 408 D CA 0.638 54.653 54.000 0.025 0.000 0.874 408 D CB 0.326 41.147 40.800 0.035 0.000 0.930 408 D HN 0.415 nan 8.370 nan 0.000 0.521 409 S N -0.375 115.370 115.700 0.074 0.000 2.608 409 S HA 0.347 4.817 4.470 -0.000 0.000 0.291 409 S C -0.620 174.028 174.600 0.080 0.000 1.146 409 S CA -0.630 57.635 58.200 0.108 0.000 1.043 409 S CB 1.805 65.100 63.200 0.158 0.000 1.037 409 S HN 0.116 nan 8.310 nan 0.000 0.520 410 Y N 1.431 121.724 120.300 -0.012 0.000 2.377 410 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 410 Y C -0.841 175.044 175.900 -0.024 0.000 1.011 410 Y CA -0.712 57.366 58.100 -0.037 0.000 1.093 410 Y CB 0.870 39.316 38.460 -0.023 0.000 1.201 410 Y HN 0.370 nan 8.280 nan 0.000 0.455 411 V N 6.970 126.553 119.914 -0.552 0.000 2.370 411 V HA 0.192 4.312 4.120 -0.000 0.000 0.279 411 V C 0.117 176.037 176.094 -0.290 0.000 1.029 411 V CA -0.483 61.630 62.300 -0.313 0.000 0.870 411 V CB 1.213 32.872 31.823 -0.274 0.000 0.984 411 V HN 0.888 nan 8.190 nan 0.000 0.451 412 N N 3.161 121.851 118.700 -0.017 0.000 2.414 412 N HA 0.063 4.803 4.740 -0.000 0.000 0.177 412 N C 0.330 175.853 175.510 0.023 0.000 1.062 412 N CA 0.326 53.420 53.050 0.074 0.000 0.890 412 N CB 0.437 39.010 38.487 0.144 0.000 1.070 412 N HN 0.644 nan 8.380 nan 0.000 0.454 413 N N 0.788 119.488 118.700 0.001 0.000 2.655 413 N HA 0.002 4.742 4.740 -0.000 0.000 0.277 413 N C 0.892 176.386 175.510 -0.027 0.000 1.177 413 N CA -0.048 53.000 53.050 -0.004 0.000 0.882 413 N CB 1.409 39.928 38.487 0.054 0.000 1.481 413 N HN -0.194 nan 8.380 nan 0.000 0.547 414 V N 2.069 121.910 119.914 -0.121 0.000 2.324 414 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 414 V C 1.808 177.883 176.094 -0.031 0.000 1.060 414 V CA 1.389 63.611 62.300 -0.130 0.000 1.042 414 V CB -1.191 30.495 31.823 -0.229 0.000 0.650 414 V HN 0.515 nan 8.190 nan 0.000 0.450 415 F N 0.185 120.165 119.950 0.051 0.000 2.234 415 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 415 F C 2.816 178.638 175.800 0.036 0.000 1.087 415 F CA 1.394 59.419 58.000 0.042 0.000 1.340 415 F CB -0.044 38.981 39.000 0.041 0.000 1.031 415 F HN 0.205 nan 8.300 nan 0.000 0.500 416 E N 0.040 120.366 120.200 0.210 0.000 2.079 416 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 416 E C 1.505 178.164 176.600 0.099 0.000 0.961 416 E CA 0.722 57.202 56.400 0.134 0.000 0.823 416 E CB -0.456 29.309 29.700 0.109 0.000 0.789 416 E HN 0.264 nan 8.360 nan 0.000 0.459 417 D N 0.606 121.054 120.400 0.080 0.000 2.392 417 D HA -0.082 4.558 4.640 -0.000 0.000 0.228 417 D C 1.511 177.856 176.300 0.075 0.000 1.003 417 D CA 0.276 54.317 54.000 0.068 0.000 0.917 417 D CB 0.289 41.118 40.800 0.048 0.000 0.890 417 D HN -0.032 nan 8.370 nan 0.000 0.532 418 V N 0.088 120.051 119.914 0.080 0.000 3.660 418 V HA 0.033 4.153 4.120 -0.000 0.000 0.276 418 V C 1.790 177.934 176.094 0.083 0.000 1.317 418 V CA 0.280 62.627 62.300 0.079 0.000 1.097 418 V CB -0.088 31.778 31.823 0.072 0.000 0.863 418 V HN 0.016 nan 8.190 nan 0.000 0.438 419 R N 1.737 122.287 120.500 0.084 0.000 2.193 419 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 419 R C 1.497 177.834 176.300 0.063 0.000 1.110 419 R CA 1.587 57.729 56.100 0.070 0.000 0.988 419 R CB -0.312 30.027 30.300 0.066 0.000 0.871 419 R HN 0.764 nan 8.270 nan 0.000 0.458 420 N N -0.647 118.101 118.700 0.079 0.000 2.270 420 N HA 0.061 4.801 4.740 -0.000 0.000 0.198 420 N C 1.019 176.598 175.510 0.115 0.000 1.117 420 N CA 0.628 53.727 53.050 0.082 0.000 0.845 420 N CB 0.755 39.289 38.487 0.080 0.000 0.980 420 N HN 0.172 nan 8.380 nan 0.000 0.486 421 G N -0.046 108.817 108.800 0.106 0.000 2.302 421 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 421 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 421 G C 0.736 175.723 174.900 0.145 0.000 0.995 421 G CA 0.370 45.526 45.100 0.092 0.000 0.622 421 G HN 0.441 nan 8.290 nan 0.000 0.538 422 W N 1.105 122.424 121.300 0.032 0.000 2.353 422 W HA -0.076 4.584 4.660 -0.000 0.000 0.319 422 W C 2.473 179.041 176.519 0.083 0.000 1.207 422 W CA 1.901 59.293 57.345 0.078 0.000 1.291 422 W CB -0.445 29.060 29.460 0.075 0.000 1.159 422 W HN 0.350 nan 8.180 nan 0.000 0.478 423 I N 0.890 121.561 120.570 0.169 0.000 2.151 423 I HA -0.400 3.770 4.170 -0.000 0.000 0.243 423 I C 2.552 178.629 176.117 -0.067 0.000 1.080 423 I CA 1.502 62.818 61.300 0.026 0.000 1.339 423 I CB -0.909 37.123 38.000 0.053 0.000 1.039 423 I HN -0.002 nan 8.210 nan 0.000 0.409 424 L N 0.065 121.265 121.223 -0.038 0.000 2.131 424 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 424 L C 2.500 179.298 176.870 -0.120 0.000 1.092 424 L CA 1.148 55.953 54.840 -0.058 0.000 0.759 424 L CB -0.378 41.664 42.059 -0.029 0.000 0.903 424 L HN 0.316 nan 8.230 nan 0.000 0.435 425 L N -0.741 120.371 121.223 -0.184 0.000 2.109 425 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 425 L C 2.543 179.310 176.870 -0.173 0.000 1.086 425 L CA 1.113 55.772 54.840 -0.300 0.000 0.760 425 L CB -0.379 41.374 42.059 -0.510 0.000 0.910 425 L HN 0.294 nan 8.230 nan 0.000 0.437 426 E N -0.304 119.817 120.200 -0.131 0.000 2.051 426 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 426 E C 2.252 178.796 176.600 -0.094 0.000 0.991 426 E CA 1.364 57.726 56.400 -0.064 0.000 0.799 426 E CB -0.153 29.443 29.700 -0.174 0.000 0.748 426 E HN 0.272 nan 8.360 nan 0.000 0.449 427 V N 1.734 121.566 119.914 -0.137 0.000 2.407 427 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 427 V C 2.350 178.373 176.094 -0.117 0.000 1.055 427 V CA 1.414 63.614 62.300 -0.167 0.000 1.049 427 V CB -0.447 31.290 31.823 -0.143 0.000 0.662 427 V HN 0.246 nan 8.190 nan 0.000 0.455 428 L N -0.269 120.893 121.223 -0.103 0.000 2.056 428 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 428 L C 2.331 179.144 176.870 -0.095 0.000 1.078 428 L CA 1.730 56.502 54.840 -0.113 0.000 0.749 428 L CB -0.554 41.400 42.059 -0.174 0.000 0.901 428 L HN 0.335 nan 8.230 nan 0.000 0.433 429 D N -0.388 119.980 120.400 -0.054 0.000 2.219 429 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 429 D C 2.176 178.474 176.300 -0.003 0.000 0.970 429 D CA 0.896 54.912 54.000 0.028 0.000 0.851 429 D CB 0.255 41.211 40.800 0.259 0.000 0.943 429 D HN 0.022 nan 8.370 nan 0.000 0.488 430 K N -0.210 120.153 120.400 -0.062 0.000 2.044 430 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 430 K C 2.102 178.614 176.600 -0.146 0.000 1.049 430 K CA 0.412 56.632 56.287 -0.112 0.000 0.945 430 K CB -0.501 31.886 32.500 -0.188 0.000 0.724 430 K HN 0.095 nan 8.250 nan 0.000 0.440 431 V N 0.614 120.425 119.914 -0.173 0.000 2.667 431 V HA -0.052 4.068 4.120 -0.000 0.000 0.252 431 V C 1.163 177.342 176.094 0.142 0.000 1.065 431 V CA 1.006 63.241 62.300 -0.108 0.000 1.083 431 V CB -0.021 31.825 31.823 0.037 0.000 0.692 431 V HN 0.175 nan 8.190 nan 0.000 0.468 432 S N 0.069 115.812 115.700 0.071 0.000 2.293 432 S HA 0.401 4.871 4.470 -0.000 0.000 0.154 432 S C -2.822 171.791 174.600 0.021 0.000 1.602 432 S CA -1.241 57.014 58.200 0.092 0.000 1.260 432 S CB 0.640 63.856 63.200 0.025 0.000 1.270 432 S HN 0.124 nan 8.310 nan 0.000 0.416 433 P HA 0.044 nan 4.420 nan 0.000 0.261 433 P C 0.393 177.705 177.300 0.020 0.000 1.158 433 P CA 1.017 64.133 63.100 0.026 0.000 0.758 433 P CB 0.340 32.056 31.700 0.027 0.000 0.763 434 S N 0.329 116.050 115.700 0.036 0.000 3.261 434 S HA -0.213 4.257 4.470 -0.000 0.000 0.287 434 S C 1.459 176.041 174.600 -0.030 0.000 1.281 434 S CA 1.389 59.605 58.200 0.027 0.000 1.053 434 S CB -2.206 61.007 63.200 0.021 0.000 1.251 434 S HN 0.751 nan 8.310 nan 0.000 0.659 435 S N -0.517 115.144 115.700 -0.065 0.000 2.436 435 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 435 S C 0.725 175.198 174.600 -0.212 0.000 1.014 435 S CA 0.575 58.698 58.200 -0.128 0.000 0.950 435 S CB -0.015 63.097 63.200 -0.147 0.000 0.784 435 S HN 0.410 nan 8.310 nan 0.000 0.504 436 V N 2.947 122.683 119.914 -0.297 0.000 2.509 436 V HA 0.314 4.434 4.120 -0.000 0.000 0.284 436 V C 0.094 175.804 176.094 -0.639 0.000 1.047 436 V CA -0.797 61.145 62.300 -0.596 0.000 0.952 436 V CB 1.079 32.254 31.823 -1.080 0.000 0.988 436 V HN 0.546 nan 8.190 nan 0.000 0.469 437 N N 3.142 121.529 118.700 -0.522 0.000 2.589 437 N HA 0.168 4.908 4.740 -0.000 0.000 0.232 437 N C 0.263 175.569 175.510 -0.340 0.000 1.015 437 N CA -0.567 52.304 53.050 -0.299 0.000 0.931 437 N CB 0.454 38.891 38.487 -0.082 0.000 1.150 437 N HN 0.723 nan 8.380 nan 0.000 0.512 438 W N 2.438 123.713 121.300 -0.042 0.000 2.611 438 W HA 0.027 4.687 4.660 -0.000 0.000 0.251 438 W C 2.136 178.652 176.519 -0.005 0.000 1.265 438 W CA -0.128 57.212 57.345 -0.010 0.000 1.295 438 W CB 0.164 29.625 29.460 0.002 0.000 1.129 438 W HN 0.513 nan 8.180 nan 0.000 0.630 439 K N -0.229 120.195 120.400 0.039 0.000 2.365 439 K HA -0.119 4.201 4.320 -0.000 0.000 0.199 439 K C 0.757 177.226 176.600 -0.219 0.000 1.045 439 K CA 0.966 57.182 56.287 -0.117 0.000 0.962 439 K CB -0.077 32.259 32.500 -0.274 0.000 0.759 439 K HN 0.212 nan 8.250 nan 0.000 0.469 440 H N -1.055 118.046 119.070 0.051 0.000 2.486 440 H HA 0.322 4.878 4.556 -0.000 0.000 0.284 440 H C -0.556 174.788 175.328 0.026 0.000 1.103 440 H CA 0.007 56.071 56.048 0.027 0.000 1.089 440 H CB 0.743 30.492 29.762 -0.022 0.000 1.603 440 H HN 0.120 nan 8.280 nan 0.000 0.557 441 A N 0.404 123.336 122.820 0.187 0.000 2.380 441 A HA 0.664 4.984 4.320 -0.000 0.000 0.315 441 A C -0.316 177.474 177.584 0.343 0.000 1.101 441 A CA -0.596 51.591 52.037 0.251 0.000 0.771 441 A CB 1.380 20.550 19.000 0.284 0.000 1.287 441 A HN 0.125 nan 8.150 nan 0.000 0.436 442 S N 0.833 116.727 115.700 0.323 0.000 2.478 442 S HA 0.403 4.873 4.470 -0.000 0.000 0.312 442 S C -0.322 174.272 174.600 -0.010 0.000 1.094 442 S CA -0.625 57.672 58.200 0.162 0.000 1.081 442 S CB 1.232 64.474 63.200 0.070 0.000 1.007 442 S HN 0.685 nan 8.310 nan 0.000 0.475 443 K N 4.241 124.414 120.400 -0.378 0.000 2.276 443 K HA 0.306 4.626 4.320 -0.000 0.000 0.283 443 K C -2.297 173.921 176.600 -0.636 0.000 1.044 443 K CA -1.644 53.974 56.287 -1.116 0.000 0.944 443 K CB 0.400 32.325 32.500 -0.960 0.000 1.012 443 K HN 0.256 nan 8.250 nan 0.000 0.472 444 P HA 0.111 nan 4.420 nan 0.000 0.272 444 P C -2.498 174.642 177.300 -0.267 0.000 1.240 444 P CA -1.068 61.830 63.100 -0.337 0.000 0.791 444 P CB -0.256 31.283 31.700 -0.269 0.000 0.978 445 P HA 0.253 nan 4.420 nan 0.000 0.269 445 P C -0.525 176.723 177.300 -0.086 0.000 1.209 445 P CA 0.349 63.389 63.100 -0.100 0.000 0.776 445 P CB 0.629 32.290 31.700 -0.064 0.000 0.876 446 I N 2.421 122.958 120.570 -0.055 0.000 2.436 446 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 446 I C 1.362 177.476 176.117 -0.005 0.000 1.010 446 I CA -0.563 60.719 61.300 -0.029 0.000 1.098 446 I CB 2.496 40.485 38.000 -0.019 0.000 1.266 446 I HN 0.433 nan 8.210 nan 0.000 0.434 447 K N 5.237 125.640 120.400 0.005 0.000 2.240 447 K HA 0.257 4.577 4.320 -0.000 0.000 0.202 447 K C 0.541 177.159 176.600 0.031 0.000 1.053 447 K CA 0.235 56.531 56.287 0.015 0.000 0.973 447 K CB 0.480 32.987 32.500 0.012 0.000 0.924 447 K HN 0.413 nan 8.250 nan 0.000 0.477 448 M N 3.591 123.218 119.600 0.045 0.000 2.307 448 M HA 0.050 4.529 4.480 -0.000 0.000 0.346 448 M C -1.854 174.497 176.300 0.085 0.000 1.552 448 M CA -2.004 53.343 55.300 0.077 0.000 1.116 448 M CB 0.439 33.105 32.600 0.111 0.000 1.889 448 M HN 0.051 nan 8.290 nan 0.000 0.460 449 P HA -0.194 nan 4.420 nan 0.000 0.218 449 P C 1.521 178.877 177.300 0.095 0.000 1.149 449 P CA 1.306 64.451 63.100 0.076 0.000 0.817 449 P CB -0.143 31.601 31.700 0.073 0.000 0.785 450 F N 2.192 122.153 119.950 0.019 0.000 2.126 450 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 450 F C 2.339 178.156 175.800 0.029 0.000 1.096 450 F CA 1.502 59.514 58.000 0.020 0.000 1.255 450 F CB -0.670 38.340 39.000 0.018 0.000 0.997 450 F HN -0.271 nan 8.300 nan 0.000 0.479 451 R N 0.269 120.681 120.500 -0.146 0.000 2.152 451 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 451 R C 2.200 178.403 176.300 -0.161 0.000 1.117 451 R CA 1.469 57.441 56.100 -0.213 0.000 0.981 451 R CB -0.238 30.057 30.300 -0.008 0.000 0.870 451 R HN 0.350 nan 8.270 nan 0.000 0.451 452 K N 0.041 120.388 120.400 -0.089 0.000 2.031 452 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 452 K C 2.030 178.584 176.600 -0.076 0.000 1.049 452 K CA 1.158 57.421 56.287 -0.041 0.000 0.939 452 K CB -0.033 32.465 32.500 -0.002 0.000 0.717 452 K HN -0.027 nan 8.250 nan 0.000 0.438 453 V N 1.839 121.685 119.914 -0.113 0.000 2.490 453 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 453 V C 2.234 178.224 176.094 -0.174 0.000 1.061 453 V CA 1.689 63.924 62.300 -0.109 0.000 1.064 453 V CB -0.396 31.387 31.823 -0.067 0.000 0.670 453 V HN 0.371 nan 8.190 nan 0.000 0.461 454 E N 0.276 120.278 120.200 -0.331 0.000 2.072 454 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 454 E C 2.107 178.605 176.600 -0.170 0.000 0.985 454 E CA 1.263 57.467 56.400 -0.328 0.000 0.801 454 E CB -0.010 29.354 29.700 -0.559 0.000 0.750 454 E HN 0.592 nan 8.360 nan 0.000 0.452 455 N N 0.424 119.056 118.700 -0.115 0.000 2.084 455 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 455 N C 1.920 177.391 175.510 -0.065 0.000 1.030 455 N CA 1.336 54.359 53.050 -0.045 0.000 0.849 455 N CB -0.796 37.725 38.487 0.057 0.000 1.012 455 N HN 0.258 nan 8.380 nan 0.000 0.423 456 C N 0.682 119.951 119.300 -0.052 0.000 2.422 456 C HA -0.010 4.450 4.460 -0.000 0.000 0.279 456 C C 2.364 177.317 174.990 -0.062 0.000 1.305 456 C CA 0.220 59.211 59.018 -0.045 0.000 1.757 456 C CB -1.533 26.193 27.740 -0.024 0.000 1.962 456 C HN 0.521 nan 8.230 nan 0.000 0.499 457 N N -0.144 118.510 118.700 -0.077 0.000 2.270 457 N HA -0.166 4.574 4.740 -0.000 0.000 0.181 457 N C 1.980 177.433 175.510 -0.095 0.000 1.016 457 N CA 0.571 53.575 53.050 -0.077 0.000 0.870 457 N CB -0.158 38.282 38.487 -0.078 0.000 0.979 457 N HN 0.611 nan 8.380 nan 0.000 0.431 458 Q N 0.587 120.318 119.800 -0.115 0.000 2.172 458 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 458 Q C 1.898 177.805 176.000 -0.155 0.000 0.964 458 Q CA 0.793 56.510 55.803 -0.144 0.000 0.855 458 Q CB 0.278 28.912 28.738 -0.173 0.000 0.918 458 Q HN 0.198 nan 8.270 nan 0.000 0.444 459 V N 1.176 121.008 119.914 -0.136 0.000 2.287 459 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 459 V C 2.291 178.324 176.094 -0.101 0.000 1.053 459 V CA 1.289 63.514 62.300 -0.125 0.000 1.027 459 V CB -0.448 31.325 31.823 -0.084 0.000 0.646 459 V HN 0.416 nan 8.190 nan 0.000 0.447 460 I N -0.073 120.450 120.570 -0.077 0.000 2.252 460 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 460 I C 2.436 178.502 176.117 -0.085 0.000 1.102 460 I CA 1.597 62.862 61.300 -0.059 0.000 1.385 460 I CB -1.219 36.756 38.000 -0.041 0.000 1.064 460 I HN 0.386 nan 8.210 nan 0.000 0.414 461 K N 1.503 121.842 120.400 -0.102 0.000 1.991 461 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 461 K C 2.151 178.657 176.600 -0.156 0.000 1.049 461 K CA 1.662 57.880 56.287 -0.115 0.000 0.932 461 K CB -0.195 32.236 32.500 -0.115 0.000 0.717 461 K HN 0.229 nan 8.250 nan 0.000 0.441 462 I N 0.656 121.113 120.570 -0.188 0.000 2.335 462 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 462 I C 2.466 178.374 176.117 -0.348 0.000 1.129 462 I CA 1.229 62.377 61.300 -0.252 0.000 1.402 462 I CB -0.634 37.208 38.000 -0.264 0.000 1.069 462 I HN 0.391 nan 8.210 nan 0.000 0.424 463 G N 1.103 109.733 108.800 -0.283 0.000 2.404 463 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 463 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 463 G C 1.750 176.447 174.900 -0.339 0.000 1.174 463 G CA 0.432 45.332 45.100 -0.333 0.000 0.780 463 G HN 0.322 nan 8.290 nan 0.000 0.537 464 K N 0.018 120.314 120.400 -0.174 0.000 2.148 464 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 464 K C 2.650 179.151 176.600 -0.165 0.000 1.050 464 K CA 0.874 57.091 56.287 -0.116 0.000 0.942 464 K CB -0.107 32.352 32.500 -0.069 0.000 0.724 464 K HN 0.350 nan 8.250 nan 0.000 0.446 465 Q N 0.557 120.228 119.800 -0.215 0.000 2.167 465 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 465 Q C 1.614 177.460 176.000 -0.256 0.000 0.970 465 Q CA 0.883 56.567 55.803 -0.199 0.000 0.855 465 Q CB 0.049 28.672 28.738 -0.192 0.000 0.911 465 Q HN 0.293 nan 8.270 nan 0.000 0.438 466 L N 0.590 121.534 121.223 -0.466 0.000 2.627 466 L HA -0.006 4.334 4.340 -0.000 0.000 0.233 466 L C -0.026 176.614 176.870 -0.384 0.000 1.144 466 L CA 0.102 54.573 54.840 -0.615 0.000 0.892 466 L CB 0.091 41.323 42.059 -1.379 0.000 1.039 466 L HN 0.110 nan 8.230 nan 0.000 0.442 467 K N -1.849 118.431 120.400 -0.199 0.000 3.391 467 K HA -0.188 4.132 4.320 -0.000 0.000 0.307 467 K C 0.056 176.751 176.600 0.158 0.000 1.304 467 K CA 0.829 57.113 56.287 -0.005 0.000 0.904 467 K CB -2.619 29.913 32.500 0.052 0.000 1.293 467 K HN 0.267 nan 8.250 nan 0.000 0.470 468 F N 0.865 120.774 119.950 -0.069 0.000 2.480 468 F HA 0.048 4.575 4.527 -0.000 0.000 0.319 468 F C 1.535 177.316 175.800 -0.031 0.000 1.230 468 F CA -0.424 57.541 58.000 -0.059 0.000 1.285 468 F CB 0.615 39.555 39.000 -0.100 0.000 1.208 468 F HN -0.072 nan 8.300 nan 0.000 0.579 469 S N 3.174 118.976 115.700 0.170 0.000 2.434 469 S HA 0.415 4.885 4.470 -0.000 0.000 0.318 469 S C -1.023 173.619 174.600 0.071 0.000 1.062 469 S CA -0.777 57.478 58.200 0.092 0.000 1.116 469 S CB -0.377 62.861 63.200 0.064 0.000 0.977 469 S HN 0.332 nan 8.310 nan 0.000 0.480 470 L N 6.613 127.873 121.223 0.062 0.000 2.427 470 L HA 0.483 4.823 4.340 -0.000 0.000 0.264 470 L C -0.379 176.506 176.870 0.026 0.000 0.989 470 L CA -0.691 54.174 54.840 0.042 0.000 0.865 470 L CB 1.027 43.112 42.059 0.044 0.000 1.209 470 L HN 0.544 nan 8.230 nan 0.000 0.430 471 V N 0.842 120.769 119.914 0.021 0.000 2.495 471 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 471 V C 0.519 176.619 176.094 0.010 0.000 1.031 471 V CA -0.632 61.677 62.300 0.014 0.000 0.871 471 V CB 1.806 33.638 31.823 0.015 0.000 0.988 471 V HN 0.805 nan 8.190 nan 0.000 0.432 472 N N 0.527 119.230 118.700 0.006 0.000 2.747 472 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 472 N C -0.211 175.301 175.510 0.003 0.000 1.107 472 N CA 1.314 54.367 53.050 0.004 0.000 0.707 472 N CB -1.333 37.156 38.487 0.004 0.000 1.054 472 N HN 1.420 nan 8.380 nan 0.000 0.555 473 V N -4.962 114.954 119.914 0.003 0.000 3.141 473 V HA 1.061 5.181 4.120 -0.000 0.000 0.312 473 V C 0.057 176.150 176.094 -0.002 0.000 1.157 473 V CA -0.225 62.077 62.300 0.002 0.000 1.041 473 V CB 2.379 34.206 31.823 0.006 0.000 1.071 473 V HN 0.375 nan 8.190 nan 0.000 0.441 474 A N 0.518 123.335 122.820 -0.003 0.000 2.515 474 A HA 0.852 5.172 4.320 -0.000 0.000 0.299 474 A C 0.955 178.532 177.584 -0.011 0.000 1.179 474 A CA -0.041 51.990 52.037 -0.010 0.000 0.656 474 A CB 0.495 19.490 19.000 -0.009 0.000 1.306 474 A HN 2.006 nan 8.150 nan 0.000 0.459 475 G N 0.833 109.621 108.800 -0.020 0.000 2.440 475 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 475 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 475 G C 0.928 175.821 174.900 -0.012 0.000 1.154 475 G CA 1.560 46.647 45.100 -0.023 0.000 0.767 475 G HN 0.999 nan 8.290 nan 0.000 0.552 476 N N 1.269 119.965 118.700 -0.007 0.000 2.519 476 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 476 N C 1.152 176.664 175.510 0.004 0.000 1.062 476 N CA 1.296 54.347 53.050 0.001 0.000 0.910 476 N CB -0.424 38.067 38.487 0.006 0.000 0.958 476 N HN 0.266 nan 8.380 nan 0.000 0.445 477 D N 0.825 121.227 120.400 0.003 0.000 2.149 477 D HA 0.036 4.676 4.640 -0.000 0.000 0.201 477 D C 1.969 178.276 176.300 0.011 0.000 0.972 477 D CA 0.576 54.579 54.000 0.004 0.000 0.835 477 D CB 0.220 41.022 40.800 0.003 0.000 0.966 477 D HN 0.365 nan 8.370 nan 0.000 0.476 478 I N 0.720 121.298 120.570 0.014 0.000 2.286 478 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 478 I C 2.459 178.595 176.117 0.032 0.000 1.104 478 I CA 0.482 61.798 61.300 0.027 0.000 1.397 478 I CB -0.117 37.897 38.000 0.023 0.000 1.072 478 I HN -0.153 nan 8.210 nan 0.000 0.417 479 V N 0.559 120.486 119.914 0.022 0.000 2.407 479 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 479 V C 2.151 178.258 176.094 0.023 0.000 1.055 479 V CA 1.694 64.009 62.300 0.024 0.000 1.049 479 V CB -0.726 31.106 31.823 0.015 0.000 0.662 479 V HN 0.504 nan 8.190 nan 0.000 0.455 480 Q N -0.132 119.677 119.800 0.015 0.000 2.444 480 Q HA 0.181 4.521 4.340 -0.000 0.000 0.206 480 Q C 1.602 177.604 176.000 0.003 0.000 0.948 480 Q CA 0.610 56.418 55.803 0.008 0.000 0.946 480 Q CB 0.252 28.991 28.738 0.002 0.000 1.027 480 Q HN 0.754 nan 8.270 nan 0.000 0.513 481 G N 2.433 111.242 108.800 0.015 0.000 2.160 481 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 481 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 481 G C -0.077 174.803 174.900 -0.033 0.000 1.022 481 G CA 0.053 45.159 45.100 0.010 0.000 0.741 481 G HN 0.366 nan 8.290 nan 0.000 0.508 482 N N 0.666 119.355 118.700 -0.018 0.000 2.411 482 N HA 0.048 4.788 4.740 -0.000 0.000 0.282 482 N C 1.689 177.175 175.510 -0.039 0.000 1.322 482 N CA 0.692 53.721 53.050 -0.036 0.000 0.943 482 N CB 0.211 38.691 38.487 -0.011 0.000 1.266 482 N HN 0.608 nan 8.380 nan 0.000 0.486 483 K N 3.120 123.434 120.400 -0.144 0.000 2.148 483 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 483 K C 1.612 178.212 176.600 0.000 0.000 1.050 483 K CA 0.984 57.146 56.287 -0.208 0.000 0.942 483 K CB 0.208 32.302 32.500 -0.677 0.000 0.724 483 K HN 0.450 nan 8.250 nan 0.000 0.446 484 K N 1.111 121.497 120.400 -0.024 0.000 2.097 484 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 484 K C 2.103 178.724 176.600 0.034 0.000 1.050 484 K CA 0.795 57.090 56.287 0.015 0.000 0.938 484 K CB 0.009 32.506 32.500 -0.006 0.000 0.718 484 K HN 0.021 nan 8.250 nan 0.000 0.442 485 L N 0.939 122.178 121.223 0.027 0.000 2.095 485 L HA -0.002 4.338 4.340 -0.000 0.000 0.204 485 L C 1.791 178.686 176.870 0.041 0.000 1.080 485 L CA 1.386 56.243 54.840 0.029 0.000 0.759 485 L CB -0.204 41.867 42.059 0.020 0.000 0.914 485 L HN 0.176 nan 8.230 nan 0.000 0.439 486 I N -0.658 119.957 120.570 0.076 0.000 2.226 486 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 486 I C 2.371 178.520 176.117 0.053 0.000 1.100 486 I CA 1.472 62.831 61.300 0.098 0.000 1.374 486 I CB -0.332 37.798 38.000 0.217 0.000 1.057 486 I HN 0.293 nan 8.210 nan 0.000 0.413 487 L N 0.192 121.484 121.223 0.116 0.000 2.056 487 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 487 L C 2.700 179.546 176.870 -0.039 0.000 1.078 487 L CA 1.452 56.319 54.840 0.046 0.000 0.749 487 L CB -1.143 41.033 42.059 0.195 0.000 0.901 487 L HN 0.298 nan 8.230 nan 0.000 0.433 488 G N 0.268 109.079 108.800 0.017 0.000 2.418 488 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 488 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 488 G C 1.581 176.455 174.900 -0.043 0.000 1.158 488 G CA 0.644 45.760 45.100 0.028 0.000 0.771 488 G HN 0.209 nan 8.290 nan 0.000 0.545 489 L N 0.352 121.535 121.223 -0.067 0.000 2.056 489 L HA 0.169 4.508 4.340 -0.000 0.000 0.207 489 L C 2.654 179.417 176.870 -0.178 0.000 1.078 489 L CA 1.278 56.061 54.840 -0.094 0.000 0.749 489 L CB -0.414 41.635 42.059 -0.017 0.000 0.901 489 L HN 0.195 nan 8.230 nan 0.000 0.433 490 L N -1.616 119.459 121.223 -0.247 0.000 2.027 490 L HA -0.253 4.087 4.340 -0.000 0.000 0.206 490 L C 2.481 179.035 176.870 -0.526 0.000 1.074 490 L CA 1.835 56.423 54.840 -0.421 0.000 0.745 490 L CB -0.852 40.737 42.059 -0.783 0.000 0.898 490 L HN 0.602 nan 8.230 nan 0.000 0.433 491 W N 1.352 122.267 121.300 -0.642 0.000 2.315 491 W HA -0.296 4.364 4.660 -0.000 0.000 0.323 491 W C 2.260 178.596 176.519 -0.305 0.000 1.233 491 W CA 1.626 58.780 57.345 -0.319 0.000 1.267 491 W CB -0.315 29.060 29.460 -0.143 0.000 1.160 491 W HN 0.228 nan 8.180 nan 0.000 0.474 492 Q N 0.531 119.897 119.800 -0.723 0.000 2.181 492 Q HA -0.234 4.106 4.340 -0.000 0.000 0.205 492 Q C 2.411 177.909 176.000 -0.837 0.000 0.980 492 Q CA 1.982 57.147 55.803 -1.063 0.000 0.862 492 Q CB -0.415 27.522 28.738 -1.335 0.000 0.905 492 Q HN 0.445 nan 8.270 nan 0.000 0.429 493 L N -0.234 120.708 121.223 -0.469 0.000 2.056 493 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 493 L C 2.516 179.380 176.870 -0.010 0.000 1.078 493 L CA 0.890 55.730 54.840 0.000 0.000 0.749 493 L CB -0.307 41.863 42.059 0.185 0.000 0.901 493 L HN 0.359 nan 8.230 nan 0.000 0.433 494 M N -0.188 119.118 119.600 -0.492 0.000 2.086 494 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 494 M C 2.511 178.539 176.300 -0.452 0.000 1.067 494 M CA 1.750 56.576 55.300 -0.791 0.000 1.116 494 M CB -0.123 31.909 32.600 -0.947 0.000 1.348 494 M HN 0.087 nan 8.290 nan 0.000 0.407 495 R N -0.592 119.479 120.500 -0.715 0.000 2.092 495 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 495 R C 2.040 178.203 176.300 -0.227 0.000 1.119 495 R CA 1.730 57.450 56.100 -0.634 0.000 0.970 495 R CB -0.551 29.102 30.300 -1.079 0.000 0.864 495 R HN 0.455 nan 8.270 nan 0.000 0.440 496 F N 0.835 120.654 119.950 -0.219 0.000 2.102 496 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 496 F C 2.319 178.184 175.800 0.109 0.000 1.105 496 F CA 2.151 60.167 58.000 0.027 0.000 1.239 496 F CB -0.465 38.687 39.000 0.253 0.000 0.991 496 F HN 0.154 nan 8.300 nan 0.000 0.474 497 H N -0.991 118.183 119.070 0.173 0.000 2.353 497 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 497 H C 2.210 177.528 175.328 -0.015 0.000 1.090 497 H CA 1.445 57.571 56.048 0.130 0.000 1.327 497 H CB 0.019 29.991 29.762 0.349 0.000 1.383 497 H HN 0.348 nan 8.280 nan 0.000 0.508 498 M N 0.767 120.329 119.600 -0.064 0.000 2.086 498 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 498 M C 2.130 178.333 176.300 -0.162 0.000 1.067 498 M CA 1.397 56.599 55.300 -0.164 0.000 1.116 498 M CB -0.355 32.161 32.600 -0.139 0.000 1.348 498 M HN 0.282 nan 8.290 nan 0.000 0.407 499 L N -0.709 120.415 121.223 -0.165 0.000 2.083 499 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 499 L C 2.587 179.338 176.870 -0.198 0.000 1.083 499 L CA 0.982 55.724 54.840 -0.163 0.000 0.752 499 L CB -1.009 40.946 42.059 -0.174 0.000 0.899 499 L HN 0.347 nan 8.230 nan 0.000 0.433 500 Q N 0.078 119.708 119.800 -0.283 0.000 2.084 500 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 500 Q C 2.394 178.305 176.000 -0.147 0.000 0.978 500 Q CA 1.419 57.074 55.803 -0.248 0.000 0.844 500 Q CB -0.315 28.256 28.738 -0.278 0.000 0.898 500 Q HN 0.539 nan 8.270 nan 0.000 0.426 501 L N 0.141 121.265 121.223 -0.165 0.000 2.017 501 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 501 L C 2.492 179.292 176.870 -0.116 0.000 1.073 501 L CA 0.954 55.695 54.840 -0.166 0.000 0.745 501 L CB -0.550 41.354 42.059 -0.258 0.000 0.894 501 L HN 0.192 nan 8.230 nan 0.000 0.432 502 L N -0.205 120.958 121.223 -0.100 0.000 2.042 502 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 502 L C 2.703 179.548 176.870 -0.042 0.000 1.076 502 L CA 1.412 56.223 54.840 -0.048 0.000 0.749 502 L CB -0.506 41.543 42.059 -0.018 0.000 0.893 502 L HN 0.271 nan 8.230 nan 0.000 0.432 503 K N 0.244 120.607 120.400 -0.062 0.000 2.152 503 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 503 K C 2.160 178.735 176.600 -0.043 0.000 1.048 503 K CA 1.638 57.894 56.287 -0.052 0.000 0.933 503 K CB -0.032 32.423 32.500 -0.075 0.000 0.721 503 K HN 0.372 nan 8.250 nan 0.000 0.447 504 S N 0.003 115.672 115.700 -0.052 0.000 2.547 504 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 504 S C 1.459 176.039 174.600 -0.033 0.000 0.980 504 S CA 0.477 58.652 58.200 -0.041 0.000 0.941 504 S CB -0.037 63.133 63.200 -0.049 0.000 0.763 504 S HN 0.168 nan 8.310 nan 0.000 0.532 505 L N 1.030 122.235 121.223 -0.030 0.000 2.558 505 L HA 0.358 4.698 4.340 -0.000 0.000 0.225 505 L C 1.442 178.310 176.870 -0.005 0.000 1.128 505 L CA 0.311 55.140 54.840 -0.020 0.000 0.868 505 L CB -0.624 41.427 42.059 -0.014 0.000 1.006 505 L HN 0.207 nan 8.230 nan 0.000 0.454 506 R N -0.033 120.464 120.500 -0.006 0.000 2.944 506 R HA 0.405 4.745 4.340 -0.000 0.000 0.279 506 R C 1.108 177.408 176.300 0.001 0.000 1.048 506 R CA 0.591 56.691 56.100 0.001 0.000 1.196 506 R CB -0.306 29.992 30.300 -0.003 0.000 1.134 506 R HN 0.324 nan 8.270 nan 0.000 0.525 514 M N 1.940 121.528 119.600 -0.019 0.000 2.232 514 M HA 0.322 4.802 4.480 -0.000 0.000 0.321 514 M C 0.651 176.943 176.300 -0.013 0.000 1.101 514 M CA 0.637 55.928 55.300 -0.015 0.000 1.181 514 M CB 0.525 33.106 32.600 -0.032 0.000 1.432 514 M HN 0.483 nan 8.290 nan 0.000 0.457 515 T N -2.695 111.865 114.554 0.010 0.000 2.864 515 T HA 0.401 4.751 4.350 -0.000 0.000 0.299 515 T C 0.250 174.986 174.700 0.060 0.000 1.166 515 T CA -0.888 61.225 62.100 0.021 0.000 1.007 515 T CB 1.478 70.364 68.868 0.030 0.000 1.219 515 T HN 0.471 nan 8.240 nan 0.000 0.506 516 D N 0.874 121.323 120.400 0.080 0.000 2.144 516 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 516 D C 2.320 178.769 176.300 0.248 0.000 0.984 516 D CA 1.768 55.874 54.000 0.176 0.000 0.834 516 D CB -0.697 40.216 40.800 0.188 0.000 0.955 516 D HN 0.757 nan 8.370 nan 0.000 0.465 517 A N 1.151 124.056 122.820 0.142 0.000 1.933 517 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 517 A C 1.738 179.390 177.584 0.114 0.000 1.175 517 A CA 1.626 53.721 52.037 0.097 0.000 0.628 517 A CB -0.342 18.690 19.000 0.052 0.000 0.814 517 A HN 0.046 nan 8.150 nan 0.000 0.444 518 D N 0.011 120.483 120.400 0.120 0.000 2.178 518 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 518 D C 1.832 178.259 176.300 0.212 0.000 0.974 518 D CA 1.074 55.153 54.000 0.132 0.000 0.841 518 D CB -0.263 40.592 40.800 0.091 0.000 0.953 518 D HN 0.571 nan 8.370 nan 0.000 0.478 519 I N 0.714 121.436 120.570 0.252 0.000 2.286 519 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 519 I C 2.419 178.848 176.117 0.520 0.000 1.104 519 I CA 0.317 61.840 61.300 0.373 0.000 1.397 519 I CB -0.071 38.129 38.000 0.333 0.000 1.072 519 I HN 0.039 nan 8.210 nan 0.000 0.417 520 L N 0.502 121.951 121.223 0.377 0.000 2.046 520 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 520 L C 2.616 179.534 176.870 0.081 0.000 1.077 520 L CA 2.126 56.971 54.840 0.009 0.000 0.747 520 L CB -0.820 41.048 42.059 -0.317 0.000 0.896 520 L HN 0.251 nan 8.230 nan 0.000 0.432 521 S N -1.001 114.770 115.700 0.119 0.000 2.368 521 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 521 S C 1.834 176.525 174.600 0.153 0.000 1.030 521 S CA 1.581 59.842 58.200 0.102 0.000 0.999 521 S CB -0.646 62.613 63.200 0.098 0.000 0.844 521 S HN 0.626 nan 8.310 nan 0.000 0.459 522 W N 2.112 123.463 121.300 0.085 0.000 2.335 522 W HA -0.088 4.572 4.660 -0.000 0.000 0.311 522 W C 2.403 178.991 176.519 0.116 0.000 1.213 522 W CA 1.869 59.269 57.345 0.091 0.000 1.274 522 W CB -0.872 28.648 29.460 0.099 0.000 1.148 522 W HN 0.358 nan 8.180 nan 0.000 0.498 523 A N 0.780 123.746 122.820 0.244 0.000 1.858 523 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 523 A C 1.968 179.552 177.584 -0.000 0.000 1.190 523 A CA 2.034 54.112 52.037 0.068 0.000 0.617 523 A CB -1.193 18.109 19.000 0.505 0.000 0.827 523 A HN 0.455 nan 8.150 nan 0.000 0.443 524 N N -0.588 118.182 118.700 0.116 0.000 2.084 524 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 524 N C 1.929 177.420 175.510 -0.032 0.000 1.030 524 N CA 1.575 54.686 53.050 0.100 0.000 0.849 524 N CB -0.431 38.072 38.487 0.027 0.000 1.012 524 N HN 0.622 nan 8.380 nan 0.000 0.423 525 R N 1.238 121.675 120.500 -0.105 0.000 2.075 525 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 525 R C 1.996 178.151 176.300 -0.240 0.000 1.126 525 R CA 1.385 57.400 56.100 -0.141 0.000 0.963 525 R CB -0.015 30.215 30.300 -0.118 0.000 0.858 525 R HN -0.064 nan 8.270 nan 0.000 0.435 526 K N 0.067 120.188 120.400 -0.465 0.000 2.097 526 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 526 K C 1.699 178.113 176.600 -0.310 0.000 1.049 526 K CA 1.546 57.508 56.287 -0.541 0.000 0.933 526 K CB -0.205 31.645 32.500 -1.082 0.000 0.717 526 K HN 0.092 nan 8.250 nan 0.000 0.442 527 V N 0.722 120.492 119.914 -0.241 0.000 2.453 527 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 527 V C 2.226 178.288 176.094 -0.053 0.000 1.048 527 V CA 1.647 63.871 62.300 -0.126 0.000 1.049 527 V CB -0.448 31.311 31.823 -0.106 0.000 0.672 527 V HN 0.291 nan 8.190 nan 0.000 0.457 528 R N 0.471 120.937 120.500 -0.056 0.000 2.241 528 R HA -0.122 4.218 4.340 -0.000 0.000 0.224 528 R C 2.317 178.592 176.300 -0.041 0.000 1.101 528 R CA 1.634 57.716 56.100 -0.031 0.000 0.995 528 R CB -0.418 29.864 30.300 -0.030 0.000 0.870 528 R HN 0.754 nan 8.270 nan 0.000 0.463 529 T N -2.314 112.196 114.554 -0.073 0.000 3.085 529 T HA 0.016 4.366 4.350 -0.000 0.000 0.263 529 T C 1.599 176.258 174.700 -0.068 0.000 1.127 529 T CA 0.509 62.565 62.100 -0.073 0.000 1.103 529 T CB 0.169 68.978 68.868 -0.100 0.000 0.921 529 T HN -0.040 nan 8.240 nan 0.000 0.510 530 M N 0.696 120.265 119.600 -0.051 0.000 2.495 530 M HA 0.358 4.838 4.480 -0.000 0.000 0.237 530 M C 1.933 178.275 176.300 0.070 0.000 1.131 530 M CA 0.592 55.877 55.300 -0.026 0.000 1.032 530 M CB -0.501 32.094 32.600 -0.009 0.000 1.513 530 M HN 0.637 nan 8.290 nan 0.000 0.488 531 G N 0.908 109.730 108.800 0.037 0.000 2.175 531 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 531 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 531 G C 0.200 175.123 174.900 0.038 0.000 0.982 531 G CA -0.228 44.894 45.100 0.036 0.000 0.641 531 G HN 0.327 nan 8.290 nan 0.000 0.527 532 R N 0.182 120.716 120.500 0.057 0.000 2.490 532 R HA 0.556 4.896 4.340 -0.000 0.000 0.278 532 R C 0.929 177.248 176.300 0.032 0.000 1.069 532 R CA -0.533 55.591 56.100 0.040 0.000 1.080 532 R CB 0.799 31.137 30.300 0.063 0.000 1.030 532 R HN 0.076 nan 8.270 nan 0.000 0.491 533 K N 1.474 121.889 120.400 0.025 0.000 2.354 533 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 533 K C 0.640 177.266 176.600 0.043 0.000 1.038 533 K CA 0.065 56.367 56.287 0.025 0.000 1.052 533 K CB 0.012 32.517 32.500 0.008 0.000 0.861 533 K HN 0.509 nan 8.250 nan 0.000 0.535 534 L N 0.848 122.115 121.223 0.073 0.000 2.499 534 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 534 L C -0.125 176.848 176.870 0.171 0.000 1.195 534 L CA 0.145 55.050 54.840 0.109 0.000 0.882 534 L CB 0.311 42.466 42.059 0.159 0.000 1.133 534 L HN -0.119 nan 8.230 nan 0.000 0.483 535 Q N 4.771 124.598 119.800 0.046 0.000 2.683 535 Q HA 0.689 5.029 4.340 -0.000 0.000 0.302 535 Q C -0.776 175.034 176.000 -0.316 0.000 1.042 535 Q CA -0.745 55.025 55.803 -0.055 0.000 0.773 535 Q CB 3.142 31.854 28.738 -0.044 0.000 1.508 535 Q HN 0.887 nan 8.270 nan 0.000 0.459 536 I N -3.073 117.219 120.570 -0.462 0.000 2.730 536 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 536 I C 0.261 176.177 176.117 -0.335 0.000 1.089 536 I CA -0.751 60.254 61.300 -0.491 0.000 1.041 536 I CB 2.254 39.783 38.000 -0.784 0.000 1.235 536 I HN 0.545 nan 8.210 nan 0.000 0.423 537 E N 2.268 122.314 120.200 -0.257 0.000 2.318 537 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 537 E C 0.082 176.544 176.600 -0.229 0.000 0.998 537 E CA 0.591 56.873 56.400 -0.196 0.000 0.859 537 E CB 0.365 29.986 29.700 -0.131 0.000 0.812 537 E HN 0.846 nan 8.360 nan 0.000 0.492 538 S N -1.504 114.020 115.700 -0.292 0.000 2.656 538 S HA 0.194 4.663 4.470 -0.000 0.000 0.265 538 S C -0.463 173.938 174.600 -0.332 0.000 1.132 538 S CA -0.844 57.160 58.200 -0.327 0.000 0.819 538 S CB -0.159 62.959 63.200 -0.137 0.000 1.119 538 S HN -0.012 nan 8.310 nan 0.000 0.476 539 F N 1.182 121.121 119.950 -0.018 0.000 2.769 539 F HA 0.440 4.967 4.527 -0.000 0.000 0.304 539 F C 1.997 177.812 175.800 0.024 0.000 1.158 539 F CA 0.163 58.170 58.000 0.012 0.000 1.398 539 F CB -0.028 39.011 39.000 0.065 0.000 1.094 539 F HN 0.685 nan 8.300 nan 0.000 0.553 540 K N -0.037 120.432 120.400 0.114 0.000 2.373 540 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 540 K C 0.117 176.732 176.600 0.025 0.000 1.054 540 K CA -0.071 56.263 56.287 0.079 0.000 1.065 540 K CB 0.239 32.775 32.500 0.060 0.000 0.886 540 K HN -0.085 nan 8.250 nan 0.000 0.546 541 D N 2.597 122.982 120.400 -0.025 0.000 2.581 541 D HA -0.073 4.567 4.640 -0.000 0.000 0.238 541 D C 0.486 176.771 176.300 -0.026 0.000 1.145 541 D CA 0.643 54.605 54.000 -0.063 0.000 0.866 541 D CB 0.996 41.704 40.800 -0.152 0.000 1.151 541 D HN 0.160 nan 8.370 nan 0.000 0.500 542 K N 1.468 121.858 120.400 -0.016 0.000 2.103 542 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 542 K C 1.988 178.595 176.600 0.011 0.000 1.048 542 K CA 1.500 57.790 56.287 0.004 0.000 0.930 542 K CB -0.145 32.355 32.500 0.000 0.000 0.716 542 K HN 0.450 nan 8.250 nan 0.000 0.444 543 S N 1.376 117.070 115.700 -0.010 0.000 2.469 543 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 543 S C 1.897 176.517 174.600 0.033 0.000 0.998 543 S CA 0.733 58.935 58.200 0.003 0.000 0.957 543 S CB -0.555 62.631 63.200 -0.023 0.000 0.764 543 S HN 0.201 nan 8.310 nan 0.000 0.514 544 L N 2.343 123.581 121.223 0.026 0.000 2.127 544 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 544 L C 2.999 179.976 176.870 0.178 0.000 1.089 544 L CA 1.395 56.289 54.840 0.090 0.000 0.757 544 L CB -0.963 41.156 42.059 0.100 0.000 0.899 544 L HN 0.585 nan 8.230 nan 0.000 0.434 545 S N -0.764 115.014 115.700 0.131 0.000 2.420 545 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 545 S C 2.110 176.790 174.600 0.133 0.000 1.023 545 S CA 1.353 59.630 58.200 0.128 0.000 0.991 545 S CB -0.687 62.563 63.200 0.084 0.000 0.792 545 S HN 0.604 nan 8.310 nan 0.000 0.488 546 S N 1.236 117.014 115.700 0.131 0.000 2.402 546 S HA 0.261 4.731 4.470 -0.000 0.000 0.229 546 S C 1.943 176.646 174.600 0.171 0.000 1.021 546 S CA 1.055 59.332 58.200 0.129 0.000 0.974 546 S CB -1.188 62.081 63.200 0.115 0.000 0.800 546 S HN 1.619 nan 8.310 nan 0.000 0.484 547 G N 0.922 109.865 108.800 0.239 0.000 2.176 547 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 547 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 547 G C 0.664 175.748 174.900 0.307 0.000 0.979 547 G CA 0.420 45.706 45.100 0.310 0.000 0.641 547 G HN 0.513 nan 8.290 nan 0.000 0.530 548 L N -0.934 120.448 121.223 0.265 0.000 2.056 548 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 548 L C 2.475 179.525 176.870 0.300 0.000 1.078 548 L CA 1.774 56.781 54.840 0.278 0.000 0.749 548 L CB -0.513 41.678 42.059 0.219 0.000 0.901 548 L HN 0.297 nan 8.230 nan 0.000 0.433 549 F N 0.565 120.585 119.950 0.115 0.000 2.069 549 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 549 F C 2.249 178.099 175.800 0.083 0.000 1.113 549 F CA 1.485 59.505 58.000 0.033 0.000 1.214 549 F CB -0.523 38.400 39.000 -0.128 0.000 0.978 549 F HN -0.143 nan 8.300 nan 0.000 0.474 550 F N 0.262 120.315 119.950 0.171 0.000 2.095 550 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 550 F C 2.317 178.128 175.800 0.017 0.000 1.104 550 F CA 1.463 59.503 58.000 0.068 0.000 1.232 550 F CB -0.705 38.379 39.000 0.140 0.000 0.987 550 F HN -0.053 nan 8.300 nan 0.000 0.475 551 L N -0.403 120.974 121.223 0.257 0.000 2.131 551 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 551 L C 2.201 179.254 176.870 0.306 0.000 1.092 551 L CA 0.990 55.904 54.840 0.123 0.000 0.759 551 L CB -0.628 41.412 42.059 -0.031 0.000 0.903 551 L HN 0.220 nan 8.230 nan 0.000 0.435 552 N N -0.028 118.893 118.700 0.370 0.000 2.171 552 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 552 N C 1.855 177.516 175.510 0.251 0.000 1.021 552 N CA 1.027 54.335 53.050 0.430 0.000 0.854 552 N CB -0.038 38.560 38.487 0.187 0.000 0.994 552 N HN 0.169 nan 8.380 nan 0.000 0.426 553 L N 1.758 122.944 121.223 -0.061 0.000 2.017 553 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 553 L C 2.130 179.047 176.870 0.079 0.000 1.073 553 L CA 1.294 56.061 54.840 -0.122 0.000 0.745 553 L CB -0.668 41.231 42.059 -0.266 0.000 0.894 553 L HN 0.103 nan 8.230 nan 0.000 0.432 554 L N -2.047 119.266 121.223 0.151 0.000 2.083 554 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 554 L C 2.375 179.357 176.870 0.186 0.000 1.083 554 L CA 1.546 56.475 54.840 0.148 0.000 0.752 554 L CB -0.693 41.416 42.059 0.084 0.000 0.899 554 L HN 0.541 nan 8.230 nan 0.000 0.433 555 W N 0.769 122.128 121.300 0.098 0.000 2.388 555 W HA -0.178 4.482 4.660 -0.000 0.000 0.294 555 W C 2.451 179.044 176.519 0.124 0.000 1.212 555 W CA 1.464 58.917 57.345 0.181 0.000 1.271 555 W CB -0.192 29.553 29.460 0.474 0.000 1.126 555 W HN 0.097 nan 8.180 nan 0.000 0.535 556 A N -0.110 122.723 122.820 0.021 0.000 1.902 556 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 556 A C 2.065 179.548 177.584 -0.170 0.000 1.181 556 A CA 2.406 54.314 52.037 -0.215 0.000 0.623 556 A CB -1.200 17.730 19.000 -0.117 0.000 0.818 556 A HN 0.166 nan 8.150 nan 0.000 0.443 557 V N -0.555 119.340 119.914 -0.031 0.000 2.261 557 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 557 V C 1.143 177.229 176.094 -0.012 0.000 1.047 557 V CA 2.036 64.358 62.300 0.037 0.000 1.015 557 V CB -0.468 31.442 31.823 0.146 0.000 0.642 557 V HN 0.692 nan 8.190 nan 0.000 0.446 558 E N -0.602 119.584 120.200 -0.023 0.000 2.642 558 E HA 0.234 4.584 4.350 -0.000 0.000 0.284 558 E C -1.967 174.620 176.600 -0.022 0.000 1.039 558 E CA -1.655 54.725 56.400 -0.033 0.000 0.777 558 E CB 1.501 31.202 29.700 0.001 0.000 1.473 558 E HN 0.112 nan 8.360 nan 0.000 0.388 559 P HA -0.215 nan 4.420 nan 0.000 0.220 559 P C 0.591 178.014 177.300 0.205 0.000 1.144 559 P CA 0.924 64.021 63.100 -0.006 0.000 0.800 559 P CB 0.289 31.838 31.700 -0.251 0.000 0.772 560 R N 0.119 120.675 120.500 0.092 0.000 2.280 560 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 560 R C 1.993 178.338 176.300 0.075 0.000 1.043 560 R CA 1.105 57.259 56.100 0.090 0.000 1.006 560 R CB -0.559 29.767 30.300 0.044 0.000 0.885 560 R HN 0.260 nan 8.270 nan 0.000 0.467 561 V N -3.117 116.833 119.914 0.061 0.000 3.647 561 V HA 0.217 4.337 4.120 -0.000 0.000 0.279 561 V C 0.468 176.556 176.094 -0.010 0.000 1.314 561 V CA -0.132 62.173 62.300 0.009 0.000 1.125 561 V CB 0.629 32.430 31.823 -0.037 0.000 0.907 561 V HN -0.164 nan 8.190 nan 0.000 0.434 562 V N 2.236 122.185 119.914 0.057 0.000 2.376 562 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 562 V C -0.415 175.637 176.094 -0.070 0.000 1.015 562 V CA -0.449 61.816 62.300 -0.059 0.000 0.834 562 V CB 1.056 32.778 31.823 -0.169 0.000 1.001 562 V HN 0.564 nan 8.190 nan 0.000 0.428 563 N N 3.262 121.954 118.700 -0.012 0.000 2.462 563 N HA 0.216 4.956 4.740 -0.000 0.000 0.242 563 N C 0.344 175.764 175.510 -0.150 0.000 1.010 563 N CA -0.546 52.498 53.050 -0.010 0.000 0.939 563 N CB 0.653 39.160 38.487 0.033 0.000 1.127 563 N HN 0.678 nan 8.380 nan 0.000 0.509 564 W N 2.314 123.615 121.300 0.002 0.000 2.525 564 W HA 0.018 4.678 4.660 -0.000 0.000 0.259 564 W C 1.590 178.067 176.519 -0.070 0.000 1.253 564 W CA -0.209 57.100 57.345 -0.059 0.000 1.262 564 W CB 0.005 29.378 29.460 -0.145 0.000 1.122 564 W HN 0.603 nan 8.180 nan 0.000 0.607 565 N N 0.178 118.934 118.700 0.093 0.000 2.309 565 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 565 N C 1.543 177.023 175.510 -0.050 0.000 1.018 565 N CA 1.066 54.134 53.050 0.030 0.000 0.876 565 N CB -0.495 38.002 38.487 0.016 0.000 0.972 565 N HN 0.238 nan 8.380 nan 0.000 0.434 566 L N 0.011 121.147 121.223 -0.145 0.000 2.418 566 L HA 0.111 4.451 4.340 -0.000 0.000 0.218 566 L C 0.373 177.039 176.870 -0.340 0.000 1.125 566 L CA 0.102 54.760 54.840 -0.303 0.000 0.835 566 L CB -0.007 41.731 42.059 -0.535 0.000 0.953 566 L HN -0.160 nan 8.230 nan 0.000 0.454 567 V N 0.182 119.966 119.914 -0.216 0.000 2.732 567 V HA 0.227 4.347 4.120 -0.000 0.000 0.297 567 V C 0.659 176.751 176.094 -0.003 0.000 1.060 567 V CA -0.275 61.959 62.300 -0.110 0.000 1.038 567 V CB 1.344 33.143 31.823 -0.040 0.000 1.003 567 V HN 0.362 nan 8.190 nan 0.000 0.481 568 T N 1.535 116.100 114.554 0.018 0.000 2.841 568 T HA 0.566 4.916 4.350 -0.000 0.000 0.276 568 T C -0.377 174.365 174.700 0.071 0.000 1.003 568 T CA -1.001 61.119 62.100 0.035 0.000 0.995 568 T CB 1.432 70.307 68.868 0.013 0.000 1.260 568 T HN 0.484 nan 8.240 nan 0.000 0.581 569 K N -0.342 120.092 120.400 0.056 0.000 2.154 569 K HA 0.503 4.823 4.320 -0.000 0.000 0.264 569 K C 0.727 177.366 176.600 0.065 0.000 1.008 569 K CA -0.439 55.886 56.287 0.063 0.000 0.937 569 K CB 0.641 33.167 32.500 0.042 0.000 1.002 569 K HN 0.804 nan 8.250 nan 0.000 0.469 570 G N 2.061 110.907 108.800 0.075 0.000 3.860 570 G HA2 0.047 4.007 3.960 -0.000 0.000 0.269 570 G HA3 0.047 4.007 3.960 -0.000 0.000 0.269 570 G C 0.115 175.049 174.900 0.057 0.000 1.112 570 G CA -0.183 44.962 45.100 0.076 0.000 1.674 570 G HN 0.671 nan 8.290 nan 0.000 0.628 571 E N 0.121 120.348 120.200 0.045 0.000 2.175 571 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 571 E C 1.436 178.054 176.600 0.030 0.000 0.962 571 E CA 0.293 56.714 56.400 0.034 0.000 0.981 571 E CB -0.031 29.685 29.700 0.027 0.000 1.093 571 E HN 0.416 nan 8.360 nan 0.000 0.483 572 T N 0.290 114.859 114.554 0.026 0.000 2.856 572 T HA 0.003 4.353 4.350 -0.000 0.000 0.306 572 T C 0.663 175.379 174.700 0.026 0.000 1.062 572 T CA -0.438 61.675 62.100 0.022 0.000 1.083 572 T CB 0.762 69.640 68.868 0.018 0.000 0.984 572 T HN -0.074 nan 8.240 nan 0.000 0.542 573 D N 1.496 121.910 120.400 0.023 0.000 2.218 573 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 573 D C 1.294 177.609 176.300 0.025 0.000 0.976 573 D CA 1.373 55.389 54.000 0.025 0.000 0.853 573 D CB -0.092 40.721 40.800 0.021 0.000 0.939 573 D HN 0.702 nan 8.370 nan 0.000 0.481 574 D N 0.860 121.272 120.400 0.021 0.000 2.123 574 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 574 D C 1.961 178.273 176.300 0.020 0.000 0.976 574 D CA 0.689 54.699 54.000 0.018 0.000 0.831 574 D CB -0.085 40.722 40.800 0.012 0.000 0.974 574 D HN 0.263 nan 8.370 nan 0.000 0.469 575 E N 0.713 120.927 120.200 0.022 0.000 2.077 575 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 575 E C 1.882 178.506 176.600 0.040 0.000 0.989 575 E CA 0.842 57.258 56.400 0.026 0.000 0.800 575 E CB 0.016 29.734 29.700 0.029 0.000 0.746 575 E HN 0.260 nan 8.360 nan 0.000 0.452 576 K N 0.492 120.920 120.400 0.047 0.000 2.025 576 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 576 K C 2.284 178.919 176.600 0.059 0.000 1.049 576 K CA 0.532 56.857 56.287 0.063 0.000 0.933 576 K CB -0.072 32.465 32.500 0.062 0.000 0.714 576 K HN -0.083 nan 8.250 nan 0.000 0.438 577 R N 1.327 121.853 120.500 0.044 0.000 2.103 577 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 577 R C 2.237 178.560 176.300 0.039 0.000 1.142 577 R CA 1.200 57.322 56.100 0.038 0.000 0.960 577 R CB -0.666 29.651 30.300 0.028 0.000 0.858 577 R HN 0.163 nan 8.270 nan 0.000 0.439 578 L N 1.477 122.720 121.223 0.034 0.000 2.056 578 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 578 L C 1.637 178.540 176.870 0.055 0.000 1.078 578 L CA 1.782 56.639 54.840 0.027 0.000 0.749 578 L CB -0.690 41.369 42.059 0.001 0.000 0.901 578 L HN 0.101 nan 8.230 nan 0.000 0.433 579 N N 0.085 118.828 118.700 0.071 0.000 2.106 579 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 579 N C 1.870 177.456 175.510 0.127 0.000 1.029 579 N CA 1.528 54.650 53.050 0.121 0.000 0.848 579 N CB -0.632 37.929 38.487 0.123 0.000 1.007 579 N HN 0.458 nan 8.380 nan 0.000 0.423 580 A N 0.651 123.522 122.820 0.086 0.000 1.884 580 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 580 A C 2.353 179.951 177.584 0.023 0.000 1.197 580 A CA 2.480 54.543 52.037 0.044 0.000 0.637 580 A CB -1.346 17.678 19.000 0.040 0.000 0.827 580 A HN 0.357 nan 8.150 nan 0.000 0.450 581 T N -1.863 112.719 114.554 0.047 0.000 2.833 581 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 581 T C 1.775 176.519 174.700 0.074 0.000 1.054 581 T CA 1.616 63.742 62.100 0.043 0.000 1.135 581 T CB -0.357 68.540 68.868 0.048 0.000 0.869 581 T HN 0.549 nan 8.240 nan 0.000 0.466 582 Y N 1.429 121.701 120.300 -0.047 0.000 2.220 582 Y HA 0.063 4.613 4.550 -0.000 0.000 0.291 582 Y C 1.951 177.806 175.900 -0.076 0.000 1.129 582 Y CA 0.217 58.279 58.100 -0.063 0.000 1.161 582 Y CB -0.541 37.875 38.460 -0.074 0.000 0.997 582 Y HN 0.172 nan 8.280 nan 0.000 0.522 583 I N -1.161 119.346 120.570 -0.105 0.000 2.163 583 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 583 I C 2.242 178.226 176.117 -0.222 0.000 1.085 583 I CA 1.458 62.636 61.300 -0.203 0.000 1.347 583 I CB -0.612 37.303 38.000 -0.142 0.000 1.044 583 I HN 0.018 nan 8.210 nan 0.000 0.408 584 V N 0.074 119.889 119.914 -0.165 0.000 2.392 584 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 584 V C 2.466 178.471 176.094 -0.148 0.000 1.059 584 V CA 2.183 64.392 62.300 -0.151 0.000 1.051 584 V CB -0.533 31.231 31.823 -0.100 0.000 0.658 584 V HN 0.377 nan 8.190 nan 0.000 0.455 585 S N -0.484 115.131 115.700 -0.141 0.000 2.395 585 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 585 S C 1.985 176.469 174.600 -0.193 0.000 1.027 585 S CA 1.185 59.306 58.200 -0.133 0.000 0.965 585 S CB 0.069 63.226 63.200 -0.071 0.000 0.812 585 S HN 0.393 nan 8.310 nan 0.000 0.482 586 V N 2.191 121.920 119.914 -0.308 0.000 2.358 586 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 586 V C 2.650 178.618 176.094 -0.211 0.000 1.047 586 V CA 1.622 63.728 62.300 -0.323 0.000 1.035 586 V CB -1.201 30.316 31.823 -0.510 0.000 0.658 586 V HN 0.517 nan 8.190 nan 0.000 0.452 587 A N 0.105 122.812 122.820 -0.188 0.000 1.908 587 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 587 A C 2.380 179.875 177.584 -0.149 0.000 1.181 587 A CA 1.902 53.862 52.037 -0.129 0.000 0.627 587 A CB -0.493 18.435 19.000 -0.119 0.000 0.818 587 A HN 0.510 nan 8.150 nan 0.000 0.445 588 R N -0.719 119.682 120.500 -0.165 0.000 2.148 588 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 588 R C 2.254 178.441 176.300 -0.188 0.000 1.103 588 R CA 1.359 57.354 56.100 -0.175 0.000 0.983 588 R CB -0.198 30.012 30.300 -0.150 0.000 0.874 588 R HN 0.584 nan 8.270 nan 0.000 0.451 589 K N 0.967 121.266 120.400 -0.169 0.000 2.148 589 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 589 K C 1.805 178.291 176.600 -0.189 0.000 1.050 589 K CA 0.952 57.146 56.287 -0.156 0.000 0.942 589 K CB 0.104 32.524 32.500 -0.134 0.000 0.724 589 K HN 0.157 nan 8.250 nan 0.000 0.446 590 L N -1.279 119.819 121.223 -0.209 0.000 2.179 590 L HA 0.028 4.367 4.340 -0.000 0.000 0.208 590 L C 1.424 177.992 176.870 -0.503 0.000 1.096 590 L CA 1.131 55.825 54.840 -0.243 0.000 0.779 590 L CB 0.187 42.165 42.059 -0.136 0.000 0.922 590 L HN 0.612 nan 8.230 nan 0.000 0.443 591 G N -2.029 106.416 108.800 -0.591 0.000 2.370 591 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.174 591 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.174 591 G C 0.087 174.537 174.900 -0.749 0.000 1.002 591 G CA -0.365 44.130 45.100 -1.008 0.000 0.730 591 G HN 0.179 nan 8.290 nan 0.000 0.497 592 C N 2.107 121.213 119.300 -0.324 0.000 2.657 592 C HA 0.573 5.033 4.460 -0.000 0.000 0.404 592 C C 1.517 176.472 174.990 -0.059 0.000 1.369 592 C CA 0.608 59.657 59.018 0.051 0.000 1.665 592 C CB 0.270 28.042 27.740 0.055 0.000 2.453 592 C HN 0.511 nan 8.230 nan 0.000 0.599 593 S N 3.521 119.228 115.700 0.010 0.000 3.940 593 S HA 0.396 4.866 4.470 -0.000 0.000 0.210 593 S C 0.048 174.348 174.600 -0.500 0.000 1.419 593 S CA -0.520 57.561 58.200 -0.199 0.000 0.912 593 S CB -0.780 62.428 63.200 0.013 0.000 1.489 593 S HN 0.678 nan 8.310 nan 0.000 0.469 594 V N 1.381 120.939 119.914 -0.593 0.000 2.834 594 V HA 0.718 4.838 4.120 -0.000 0.000 0.313 594 V C -0.152 175.386 176.094 -0.927 0.000 1.060 594 V CA -0.742 61.221 62.300 -0.563 0.000 0.989 594 V CB 1.050 32.744 31.823 -0.216 0.000 1.041 594 V HN 0.565 nan 8.190 nan 0.000 0.459 595 F N 1.793 121.784 119.950 0.068 0.000 2.817 595 F HA 0.439 4.966 4.527 -0.000 0.000 0.319 595 F C 0.473 176.313 175.800 0.067 0.000 1.136 595 F CA -0.578 57.458 58.000 0.060 0.000 1.177 595 F CB 0.458 39.489 39.000 0.051 0.000 1.088 595 F HN 0.523 nan 8.300 nan 0.000 0.520 596 L N -0.045 121.259 121.223 0.135 0.000 2.472 596 L HA 0.522 4.862 4.340 -0.000 0.000 0.260 596 L C -0.335 176.562 176.870 0.045 0.000 1.209 596 L CA -0.575 54.317 54.840 0.087 0.000 0.817 596 L CB 0.770 42.849 42.059 0.032 0.000 1.106 596 L HN -0.031 nan 8.230 nan 0.000 0.479 597 L N 1.321 122.562 121.223 0.029 0.000 2.360 597 L HA 0.367 4.707 4.340 -0.000 0.000 0.271 597 L C -1.488 175.383 176.870 0.002 0.000 1.057 597 L CA -1.682 53.169 54.840 0.019 0.000 0.803 597 L CB 1.280 43.350 42.059 0.018 0.000 1.207 597 L HN 0.442 nan 8.230 nan 0.000 0.445 598 P HA -0.221 nan 4.420 nan 0.000 0.216 598 P C 0.952 178.259 177.300 0.012 0.000 1.154 598 P CA 1.204 64.304 63.100 0.000 0.000 0.865 598 P CB 0.086 31.794 31.700 0.012 0.000 0.789 599 E N -0.896 119.312 120.200 0.014 0.000 2.409 599 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 599 E C 0.940 177.551 176.600 0.018 0.000 1.024 599 E CA 0.928 57.339 56.400 0.018 0.000 0.861 599 E CB -0.975 28.732 29.700 0.013 0.000 0.788 599 E HN 0.318 nan 8.360 nan 0.000 0.521 600 D N 0.846 121.253 120.400 0.012 0.000 2.269 600 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 600 D C 1.939 178.267 176.300 0.046 0.000 0.963 600 D CA 0.533 54.541 54.000 0.015 0.000 0.864 600 D CB 0.103 40.906 40.800 0.005 0.000 0.936 600 D HN 0.325 nan 8.370 nan 0.000 0.505 601 I N -0.206 120.393 120.570 0.050 0.000 2.628 601 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 601 I C 2.202 178.392 176.117 0.121 0.000 1.119 601 I CA 0.270 61.636 61.300 0.110 0.000 1.448 601 I CB 0.132 38.177 38.000 0.075 0.000 1.133 601 I HN -0.175 nan 8.210 nan 0.000 0.438 602 V N 1.008 120.970 119.914 0.081 0.000 2.490 602 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 602 V C 1.849 177.979 176.094 0.061 0.000 1.061 602 V CA 1.773 64.116 62.300 0.072 0.000 1.064 602 V CB -0.676 31.178 31.823 0.051 0.000 0.670 602 V HN 0.449 nan 8.190 nan 0.000 0.461 603 E N -0.612 119.618 120.200 0.050 0.000 2.474 603 E HA 0.217 4.567 4.350 -0.000 0.000 0.195 603 E C 0.183 176.810 176.600 0.045 0.000 1.039 603 E CA 0.012 56.433 56.400 0.036 0.000 0.881 603 E CB 0.861 30.571 29.700 0.016 0.000 0.970 603 E HN 0.305 nan 8.360 nan 0.000 0.486 604 V N 2.482 122.441 119.914 0.075 0.000 6.104 604 V HA -0.270 3.850 4.120 -0.000 0.000 0.260 604 V C -0.153 175.988 176.094 0.078 0.000 0.610 604 V CA 1.001 63.360 62.300 0.099 0.000 0.645 604 V CB -2.072 29.803 31.823 0.088 0.000 0.494 604 V HN 0.494 nan 8.190 nan 0.000 0.545 605 N N 2.322 121.064 118.700 0.070 0.000 2.482 605 N HA 0.241 4.981 4.740 -0.000 0.000 0.242 605 N C 1.497 177.058 175.510 0.085 0.000 1.100 605 N CA 0.072 53.148 53.050 0.043 0.000 0.946 605 N CB 0.637 39.129 38.487 0.007 0.000 1.227 605 N HN 0.821 nan 8.380 nan 0.000 0.508 606 Q N 3.043 122.905 119.800 0.105 0.000 2.173 606 Q HA -0.281 4.059 4.340 -0.000 0.000 0.208 606 Q C 1.040 177.113 176.000 0.121 0.000 0.989 606 Q CA 1.389 57.285 55.803 0.155 0.000 0.872 606 Q CB -0.068 28.771 28.738 0.168 0.000 0.909 606 Q HN 0.526 nan 8.270 nan 0.000 0.420 607 K N -0.372 120.102 120.400 0.123 0.000 2.057 607 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 607 K C 2.179 178.783 176.600 0.008 0.000 1.049 607 K CA 1.571 57.911 56.287 0.088 0.000 0.931 607 K CB -0.028 32.600 32.500 0.213 0.000 0.714 607 K HN 0.297 nan 8.250 nan 0.000 0.440 608 M N 0.508 120.124 119.600 0.027 0.000 2.254 608 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 608 M C 2.086 178.407 176.300 0.035 0.000 1.066 608 M CA 1.095 56.412 55.300 0.028 0.000 1.123 608 M CB -0.536 32.082 32.600 0.030 0.000 1.388 608 M HN 0.089 nan 8.290 nan 0.000 0.425 609 I N 0.191 120.808 120.570 0.077 0.000 2.179 609 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 609 I C 2.513 178.591 176.117 -0.065 0.000 1.088 609 I CA 1.161 62.572 61.300 0.185 0.000 1.357 609 I CB -1.297 36.895 38.000 0.321 0.000 1.051 609 I HN 0.283 nan 8.210 nan 0.000 0.409 610 L N 0.553 121.552 121.223 -0.373 0.000 1.990 610 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 610 L C 2.553 179.194 176.870 -0.383 0.000 1.072 610 L CA 1.659 56.009 54.840 -0.816 0.000 0.755 610 L CB -0.160 41.579 42.059 -0.533 0.000 0.889 610 L HN 0.096 nan 8.230 nan 0.000 0.432 611 I N -0.258 120.211 120.570 -0.169 0.000 2.286 611 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 611 I C 2.564 178.671 176.117 -0.017 0.000 1.115 611 I CA 1.386 62.645 61.300 -0.068 0.000 1.392 611 I CB -1.092 36.935 38.000 0.045 0.000 1.065 611 I HN 0.420 nan 8.210 nan 0.000 0.418 612 L N 0.511 121.741 121.223 0.011 0.000 1.994 612 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 612 L C 2.612 179.567 176.870 0.141 0.000 1.071 612 L CA 1.790 56.652 54.840 0.036 0.000 0.745 612 L CB -0.398 41.629 42.059 -0.054 0.000 0.892 612 L HN 0.231 nan 8.230 nan 0.000 0.431 613 T N 0.097 114.795 114.554 0.240 0.000 2.684 613 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 613 T C 1.863 176.675 174.700 0.187 0.000 1.036 613 T CA 1.429 63.744 62.100 0.358 0.000 1.148 613 T CB -0.441 68.675 68.868 0.414 0.000 0.863 613 T HN 0.538 nan 8.240 nan 0.000 0.436 614 A N 0.859 123.696 122.820 0.028 0.000 1.978 614 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 614 A C 2.555 180.106 177.584 -0.055 0.000 1.170 614 A CA 2.057 54.059 52.037 -0.058 0.000 0.636 614 A CB -0.903 18.029 19.000 -0.113 0.000 0.810 614 A HN 0.451 nan 8.150 nan 0.000 0.448 615 S N -0.674 115.036 115.700 0.017 0.000 2.387 615 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 615 S C 1.893 176.618 174.600 0.209 0.000 1.026 615 S CA 1.086 59.342 58.200 0.093 0.000 0.972 615 S CB -0.385 62.881 63.200 0.110 0.000 0.814 615 S HN 0.396 nan 8.310 nan 0.000 0.477 616 I N 1.716 122.400 120.570 0.190 0.000 2.179 616 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 616 I C 2.459 178.640 176.117 0.108 0.000 1.088 616 I CA 1.453 62.903 61.300 0.250 0.000 1.357 616 I CB -1.371 36.838 38.000 0.348 0.000 1.051 616 I HN 0.467 nan 8.210 nan 0.000 0.409 617 M N -0.112 119.345 119.600 -0.239 0.000 2.065 617 M HA -0.323 4.157 4.480 -0.000 0.000 0.259 617 M C 2.596 178.604 176.300 -0.486 0.000 1.069 617 M CA 2.047 56.754 55.300 -0.988 0.000 1.110 617 M CB -0.542 31.303 32.600 -1.257 0.000 1.328 617 M HN 0.175 nan 8.290 nan 0.000 0.405 618 Y N -0.121 119.928 120.300 -0.419 0.000 2.069 618 Y HA -0.318 4.232 4.550 -0.000 0.000 0.278 618 Y C 1.488 177.115 175.900 -0.456 0.000 1.175 618 Y CA 2.385 60.206 58.100 -0.464 0.000 1.134 618 Y CB -0.945 37.184 38.460 -0.552 0.000 0.965 618 Y HN 0.380 nan 8.280 nan 0.000 0.498 619 W N -1.223 119.993 121.300 -0.140 0.000 2.584 619 W HA -0.001 4.659 4.660 -0.000 0.000 0.264 619 W C 2.951 179.399 176.519 -0.119 0.000 1.264 619 W CA 0.969 58.210 57.345 -0.172 0.000 1.306 619 W CB -0.590 28.850 29.460 -0.034 0.000 1.110 619 W HN 0.029 nan 8.180 nan 0.000 0.606 620 S N 0.617 116.381 115.700 0.107 0.000 2.371 620 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 620 S C 1.617 176.258 174.600 0.069 0.000 1.029 620 S CA 0.915 59.209 58.200 0.157 0.000 0.978 620 S CB -0.334 63.086 63.200 0.367 0.000 0.833 620 S HN 0.204 nan 8.310 nan 0.000 0.466 621 L N 0.787 121.968 121.223 -0.070 0.000 2.675 621 L HA 0.123 4.463 4.340 -0.000 0.000 0.238 621 L C 1.717 178.513 176.870 -0.123 0.000 1.155 621 L CA 0.507 55.292 54.840 -0.092 0.000 0.881 621 L CB -0.246 41.702 42.059 -0.186 0.000 1.008 621 L HN 0.404 nan 8.230 nan 0.000 0.443 622 Q N -1.301 118.429 119.800 -0.116 0.000 2.164 622 Q HA 0.170 4.510 4.340 -0.000 0.000 0.226 622 Q C 0.401 176.397 176.000 -0.006 0.000 0.813 622 Q CA -0.400 55.343 55.803 -0.101 0.000 0.978 622 Q CB 0.979 29.604 28.738 -0.188 0.000 1.149 622 Q HN 0.270 nan 8.270 nan 0.000 0.489 623 R N 0.000 120.514 120.500 0.023 0.000 2.786 623 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 623 R CA 0.000 56.122 56.100 0.037 0.000 0.921 623 R CB 0.000 30.330 30.300 0.050 0.000 0.687 623 R HN 0.000 nan 8.270 nan 0.000 0.535