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 1te1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGGKTGQVTV FWGRNKAEGS LREAcDSGMY TMVTMSFLDV FGANGKYHLD DATA SEQUENCE LSGHDLSSVG ADIKHcQSKG VPVSLSIGGY GTGYSLPSNR SALDLFDHLW DATA SEQUENCE NSYFGGSKPS VPRPFGDAWL DGVDLFLEHG TPADRYDVLA LELAKHNIRG DATA SEQUENCE GPGKPLHLTA TVRcGYPPAA HVGRALATGI FERVHVRTYE SDKWcNQNLG DATA SEQUENCE WEGSWDKWTA AYPATRFYVG LTADDKSHQW VHPKNVYYGV APVAQKKDNY DATA SEQUENCE GGIMLWDRYF DKQTNYSSLI KYYA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.046 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 G N -0.268 108.556 108.800 0.039 0.000 3.320 2 G HA2 0.358 4.318 3.960 0.000 0.000 0.430 2 G HA3 0.358 4.318 3.960 0.000 0.000 0.430 2 G C 0.696 175.631 174.900 0.059 0.000 0.806 2 G CA 0.772 45.910 45.100 0.062 0.000 0.746 2 G HN 1.841 nan 8.290 nan 0.000 0.414 3 G N 1.704 110.521 108.800 0.028 0.000 3.306 3 G HA2 0.576 4.536 3.960 0.000 0.000 0.202 3 G HA3 0.576 4.536 3.960 0.000 0.000 0.202 3 G C 0.337 175.259 174.900 0.036 0.000 1.673 3 G CA -0.317 44.751 45.100 -0.054 0.000 0.776 3 G HN 0.788 nan 8.290 nan 0.000 0.740 4 K N 1.052 121.466 120.400 0.024 0.000 2.491 4 K HA 0.179 4.499 4.320 0.000 0.000 0.279 4 K C 1.105 177.808 176.600 0.172 0.000 1.026 4 K CA 0.837 57.190 56.287 0.109 0.000 1.070 4 K CB 0.878 33.427 32.500 0.081 0.000 0.887 4 K HN 0.543 nan 8.250 nan 0.000 0.481 5 T N -1.006 113.690 114.554 0.236 0.000 2.971 5 T HA 0.163 4.513 4.350 0.000 0.000 0.252 5 T C 1.344 176.107 174.700 0.105 0.000 1.022 5 T CA 0.235 62.427 62.100 0.152 0.000 0.980 5 T CB 0.312 69.241 68.868 0.103 0.000 1.044 5 T HN 0.765 nan 8.240 nan 0.000 0.501 6 G N 1.748 110.615 108.800 0.112 0.000 2.153 6 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 6 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 6 G C -0.153 174.784 174.900 0.062 0.000 0.994 6 G CA 0.059 45.202 45.100 0.072 0.000 0.698 6 G HN 0.639 nan 8.290 nan 0.000 0.521 7 Q N -0.278 119.572 119.800 0.083 0.000 2.290 7 Q HA 0.605 4.945 4.340 0.000 0.000 0.259 7 Q C -0.319 175.793 176.000 0.187 0.000 0.941 7 Q CA -0.404 55.478 55.803 0.130 0.000 0.912 7 Q CB 2.370 31.206 28.738 0.163 0.000 1.244 7 Q HN 0.310 nan 8.270 nan 0.000 0.441 8 V N 2.540 122.577 119.914 0.206 0.000 2.447 8 V HA 0.297 4.417 4.120 0.000 0.000 0.292 8 V C -0.256 175.985 176.094 0.245 0.000 1.021 8 V CA -0.644 61.804 62.300 0.246 0.000 0.850 8 V CB 1.973 33.911 31.823 0.192 0.000 1.005 8 V HN 0.677 nan 8.190 nan 0.000 0.426 9 T N 4.405 119.099 114.554 0.234 0.000 2.799 9 T HA 0.555 4.905 4.350 0.000 0.000 0.286 9 T C -0.436 174.289 174.700 0.043 0.000 0.973 9 T CA -0.188 61.948 62.100 0.059 0.000 1.035 9 T CB 1.757 70.575 68.868 -0.084 0.000 0.932 9 T HN 0.433 nan 8.240 nan 0.000 0.469 10 V N 4.576 124.418 119.914 -0.120 0.000 2.604 10 V HA 0.627 4.747 4.120 0.000 0.000 0.305 10 V C -1.077 174.909 176.094 -0.180 0.000 1.043 10 V CA -0.921 61.263 62.300 -0.193 0.000 0.888 10 V CB 1.181 32.568 31.823 -0.726 0.000 0.995 10 V HN 0.764 nan 8.190 nan 0.000 0.429 11 F N 5.082 124.855 119.950 -0.295 0.000 2.380 11 F HA 0.579 5.106 4.527 0.000 0.000 0.325 11 F C -0.130 175.464 175.800 -0.342 0.000 1.136 11 F CA 0.042 57.830 58.000 -0.354 0.000 1.171 11 F CB 1.289 39.977 39.000 -0.520 0.000 1.230 11 F HN 0.672 nan 8.300 nan 0.000 0.554 12 W N 0.740 121.773 121.300 -0.444 0.000 3.296 12 W HA 0.512 5.172 4.660 0.000 0.000 0.314 12 W C -0.041 176.239 176.519 -0.398 0.000 1.238 12 W CA -0.263 56.837 57.345 -0.408 0.000 1.193 12 W CB 1.974 31.184 29.460 -0.417 0.000 1.383 12 W HN 0.702 nan 8.180 nan 0.000 0.545 13 G N 2.986 111.140 108.800 -1.076 0.000 2.227 13 G HA2 -0.216 3.744 3.960 0.000 0.000 0.168 13 G HA3 -0.216 3.744 3.960 0.000 0.000 0.168 13 G C 0.802 175.410 174.900 -0.487 0.000 1.006 13 G CA -0.054 44.444 45.100 -1.003 0.000 0.684 13 G HN 0.405 nan 8.290 nan 0.000 0.489 14 R N 0.497 120.752 120.500 -0.409 0.000 2.310 14 R HA 0.222 4.562 4.340 0.000 0.000 0.202 14 R C 0.487 176.637 176.300 -0.250 0.000 0.933 14 R CA 0.494 56.465 56.100 -0.214 0.000 1.054 14 R CB -0.198 30.028 30.300 -0.124 0.000 0.985 14 R HN 0.583 nan 8.270 nan 0.000 0.489 15 N N 0.830 119.343 118.700 -0.311 0.000 2.718 15 N HA -0.042 4.698 4.740 0.000 0.000 0.260 15 N C 0.833 176.116 175.510 -0.379 0.000 1.089 15 N CA -0.204 52.639 53.050 -0.344 0.000 1.021 15 N CB 1.052 39.201 38.487 -0.563 0.000 1.618 15 N HN -0.238 nan 8.380 nan 0.000 0.554 16 K N 2.562 122.656 120.400 -0.509 0.000 2.113 16 K HA -0.127 4.193 4.320 0.000 0.000 0.208 16 K C 1.069 177.386 176.600 -0.472 0.000 1.047 16 K CA 2.060 57.834 56.287 -0.855 0.000 0.928 16 K CB -0.442 31.752 32.500 -0.509 0.000 0.716 16 K HN 0.482 nan 8.250 nan 0.000 0.446 17 A N 2.139 124.845 122.820 -0.190 0.000 2.239 17 A HA -0.096 4.224 4.320 0.000 0.000 0.209 17 A C 1.757 179.375 177.584 0.056 0.000 1.171 17 A CA 0.941 52.962 52.037 -0.028 0.000 0.768 17 A CB -0.570 18.458 19.000 0.047 0.000 0.790 17 A HN 0.718 nan 8.150 nan 0.000 0.478 18 E N -0.505 119.754 120.200 0.097 0.000 2.482 18 E HA 0.331 4.681 4.350 0.000 0.000 0.196 18 E C 0.868 177.571 176.600 0.172 0.000 1.047 18 E CA 0.345 56.821 56.400 0.126 0.000 0.869 18 E CB -0.481 29.309 29.700 0.150 0.000 0.836 18 E HN 0.796 nan 8.360 nan 0.000 0.520 19 G N 1.422 110.340 108.800 0.197 0.000 2.730 19 G HA2 -0.256 3.704 3.960 0.000 0.000 0.686 19 G HA3 -0.256 3.704 3.960 0.000 0.000 0.686 19 G C -0.001 175.180 174.900 0.470 0.000 1.343 19 G CA -0.272 44.971 45.100 0.239 0.000 0.826 19 G HN 0.621 nan 8.290 nan 0.000 0.582 20 S N -0.301 115.594 115.700 0.326 0.000 2.592 20 S HA 0.281 4.751 4.470 0.000 0.000 0.256 20 S C 1.700 176.325 174.600 0.042 0.000 1.369 20 S CA 0.557 58.931 58.200 0.290 0.000 0.984 20 S CB 0.921 64.174 63.200 0.089 0.000 0.919 20 S HN 1.990 nan 8.310 nan 0.000 0.576 21 L N 0.794 121.760 121.223 -0.430 0.000 2.093 21 L HA 0.044 4.384 4.340 0.000 0.000 0.208 21 L C 2.742 179.342 176.870 -0.451 0.000 1.085 21 L CA 1.968 56.231 54.840 -0.962 0.000 0.755 21 L CB -1.018 40.294 42.059 -1.244 0.000 0.904 21 L HN 0.914 nan 8.230 nan 0.000 0.435 22 R N -0.524 119.826 120.500 -0.249 0.000 2.115 22 R HA -0.181 4.159 4.340 0.000 0.000 0.230 22 R C 2.193 178.462 176.300 -0.051 0.000 1.111 22 R CA 1.524 57.558 56.100 -0.109 0.000 0.976 22 R CB -0.291 29.926 30.300 -0.139 0.000 0.870 22 R HN 0.601 nan 8.270 nan 0.000 0.445 23 E N 0.119 120.291 120.200 -0.047 0.000 2.072 23 E HA -0.162 4.189 4.350 0.000 0.000 0.191 23 E C 1.819 178.437 176.600 0.030 0.000 0.985 23 E CA 1.036 57.438 56.400 0.004 0.000 0.801 23 E CB -0.090 29.632 29.700 0.038 0.000 0.750 23 E HN 0.471 nan 8.360 nan 0.000 0.452 24 A N 0.653 123.480 122.820 0.012 0.000 1.883 24 A HA -0.233 4.087 4.320 0.000 0.000 0.217 24 A C 2.484 180.148 177.584 0.133 0.000 1.186 24 A CA 1.640 53.735 52.037 0.097 0.000 0.624 24 A CB -1.040 17.898 19.000 -0.102 0.000 0.822 24 A HN 0.527 nan 8.150 nan 0.000 0.444 25 c N -0.568 118.034 118.600 0.002 0.000 2.435 25 c HA -0.045 4.525 4.570 0.000 0.000 0.279 25 c C 1.970 176.061 174.090 0.002 0.000 1.321 25 c CA 1.048 57.376 56.329 -0.001 0.000 1.752 25 c CB -1.108 41.360 42.510 -0.069 0.000 1.959 25 c HN 0.578 nan 8.230 nan 0.000 0.500 26 D N 0.790 121.206 120.400 0.026 0.000 2.355 26 D HA -0.031 4.609 4.640 0.000 0.000 0.218 26 D C 2.155 178.441 176.300 -0.022 0.000 1.004 26 D CA 0.929 54.943 54.000 0.023 0.000 0.880 26 D CB -0.262 40.578 40.800 0.067 0.000 0.911 26 D HN 0.616 nan 8.370 nan 0.000 0.528 27 S N -0.028 115.650 115.700 -0.036 0.000 2.419 27 S HA -0.065 4.405 4.470 0.000 0.000 0.235 27 S C 1.906 176.405 174.600 -0.170 0.000 1.019 27 S CA 1.016 59.155 58.200 -0.101 0.000 0.982 27 S CB -0.587 62.534 63.200 -0.132 0.000 0.789 27 S HN 0.290 nan 8.310 nan 0.000 0.490 28 G N 0.973 109.672 108.800 -0.168 0.000 2.221 28 G HA2 -0.223 3.737 3.960 0.000 0.000 0.265 28 G HA3 -0.223 3.737 3.960 0.000 0.000 0.265 28 G C 0.446 175.174 174.900 -0.288 0.000 1.041 28 G CA 0.688 45.680 45.100 -0.179 0.000 0.807 28 G HN 0.499 nan 8.290 nan 0.000 0.502 29 M N -1.629 117.673 119.600 -0.496 0.000 2.331 29 M HA 0.295 4.775 4.480 0.000 0.000 0.266 29 M C 0.150 176.032 176.300 -0.697 0.000 1.055 29 M CA 0.546 55.414 55.300 -0.721 0.000 1.048 29 M CB 0.363 32.337 32.600 -1.043 0.000 1.460 29 M HN 0.323 nan 8.290 nan 0.000 0.519 30 Y N -0.318 119.938 120.300 -0.073 0.000 2.462 30 Y HA 0.309 4.859 4.550 -0.000 0.000 0.346 30 Y C 1.308 177.167 175.900 -0.067 0.000 0.976 30 Y CA -0.945 57.119 58.100 -0.059 0.000 1.044 30 Y CB 1.078 39.500 38.460 -0.063 0.000 1.230 30 Y HN 0.047 nan 8.280 nan 0.000 0.455 31 T N -1.450 113.170 114.554 0.109 0.000 3.086 31 T HA 0.322 4.672 4.350 0.000 0.000 0.250 31 T C 0.002 174.694 174.700 -0.012 0.000 1.074 31 T CA 0.055 62.175 62.100 0.033 0.000 0.988 31 T CB 0.024 68.917 68.868 0.041 0.000 0.988 31 T HN 0.603 nan 8.240 nan 0.000 0.530 32 M N 1.135 120.728 119.600 -0.011 0.000 2.333 32 M HA 0.539 5.019 4.480 0.000 0.000 0.286 32 M C -2.557 173.644 176.300 -0.165 0.000 1.113 32 M CA -0.577 54.656 55.300 -0.112 0.000 0.959 32 M CB 2.029 34.540 32.600 -0.148 0.000 1.776 32 M HN -0.140 nan 8.290 nan 0.000 0.492 33 V N 3.512 123.284 119.914 -0.238 0.000 2.417 33 V HA 0.650 4.770 4.120 0.000 0.000 0.291 33 V C -0.319 175.551 176.094 -0.374 0.000 1.024 33 V CA -0.476 61.621 62.300 -0.337 0.000 0.861 33 V CB 1.844 33.431 31.823 -0.394 0.000 0.985 33 V HN 0.888 nan 8.190 nan 0.000 0.436 34 T N 6.653 120.920 114.554 -0.480 0.000 2.801 34 T HA 0.491 4.841 4.350 0.000 0.000 0.306 34 T C 0.175 174.524 174.700 -0.585 0.000 1.020 34 T CA -0.323 61.409 62.100 -0.614 0.000 0.948 34 T CB 0.542 68.800 68.868 -1.018 0.000 0.962 34 T HN 0.475 nan 8.240 nan 0.000 0.465 35 M N 2.144 121.528 119.600 -0.360 0.000 2.219 35 M HA 0.307 4.787 4.480 0.000 0.000 0.307 35 M C 0.603 176.715 176.300 -0.313 0.000 1.116 35 M CA 0.292 55.487 55.300 -0.175 0.000 1.181 35 M CB 0.495 33.030 32.600 -0.109 0.000 1.410 35 M HN 0.499 nan 8.290 nan 0.000 0.454 36 S N 1.098 116.613 115.700 -0.308 0.000 2.584 36 S HA 0.660 5.130 4.470 0.000 0.000 0.280 36 S C -1.707 172.673 174.600 -0.367 0.000 1.162 36 S CA -0.654 57.164 58.200 -0.637 0.000 0.951 36 S CB 0.713 63.345 63.200 -0.946 0.000 1.108 36 S HN 0.516 nan 8.310 nan 0.000 0.464 37 F N 2.138 122.121 119.950 0.056 0.000 2.603 37 F HA 0.565 5.092 4.527 -0.000 0.000 0.317 37 F C -0.310 175.549 175.800 0.099 0.000 1.066 37 F CA -1.015 57.033 58.000 0.079 0.000 0.941 37 F CB 1.494 40.537 39.000 0.073 0.000 1.291 37 F HN 0.416 nan 8.300 nan 0.000 0.472 38 L N 3.300 124.734 121.223 0.352 0.000 2.404 38 L HA 0.187 4.527 4.340 0.000 0.000 0.277 38 L C 0.862 177.985 176.870 0.421 0.000 1.184 38 L CA 0.020 55.065 54.840 0.342 0.000 1.013 38 L CB -0.553 41.694 42.059 0.314 0.000 1.318 38 L HN 0.586 nan 8.230 nan 0.000 0.435 39 D N 2.433 123.063 120.400 0.383 0.000 2.340 39 D HA -0.009 4.631 4.640 0.000 0.000 0.220 39 D C -0.028 176.458 176.300 0.310 0.000 1.039 39 D CA 0.167 54.351 54.000 0.306 0.000 0.866 39 D CB 0.217 41.206 40.800 0.315 0.000 0.913 39 D HN 0.238 nan 8.370 nan 0.000 0.523 40 V N 1.031 121.172 119.914 0.379 0.000 2.686 40 V HA 0.613 4.733 4.120 0.000 0.000 0.306 40 V C -0.973 175.359 176.094 0.397 0.000 1.065 40 V CA -0.972 61.483 62.300 0.258 0.000 0.894 40 V CB 1.583 33.526 31.823 0.201 0.000 1.004 40 V HN 0.220 nan 8.190 nan 0.000 0.424 41 F N 1.785 121.861 119.950 0.210 0.000 2.725 41 F HA 0.948 5.475 4.527 0.000 0.000 0.311 41 F C -0.188 175.667 175.800 0.092 0.000 1.121 41 F CA 0.003 58.084 58.000 0.135 0.000 0.978 41 F CB 1.099 40.324 39.000 0.374 0.000 1.274 41 F HN 0.920 nan 8.300 nan 0.000 0.440 42 G N 0.228 109.119 108.800 0.151 0.000 2.393 42 G HA2 0.563 4.523 3.960 0.000 0.000 0.264 42 G HA3 0.563 4.523 3.960 0.000 0.000 0.264 42 G C -1.310 173.606 174.900 0.026 0.000 1.221 42 G CA -0.313 44.824 45.100 0.062 0.000 0.912 42 G HN 1.413 nan 8.290 nan 0.000 0.483 43 A N 0.947 123.764 122.820 -0.006 0.000 2.840 43 A HA 0.550 4.870 4.320 0.000 0.000 0.269 43 A C 0.619 178.186 177.584 -0.028 0.000 1.439 43 A CA 0.496 52.532 52.037 -0.002 0.000 1.083 43 A CB -1.580 17.418 19.000 -0.003 0.000 1.019 43 A HN 0.869 nan 8.150 nan 0.000 0.607 44 N N -2.386 116.273 118.700 -0.067 0.000 3.308 44 N HA 0.183 4.923 4.740 0.000 0.000 0.276 44 N C 0.587 175.994 175.510 -0.171 0.000 1.533 44 N CA -0.324 52.672 53.050 -0.089 0.000 0.878 44 N CB 0.569 38.998 38.487 -0.096 0.000 1.566 44 N HN -0.018 nan 8.380 nan 0.000 0.546 45 G N -0.266 108.455 108.800 -0.131 0.000 3.124 45 G HA2 -0.004 3.956 3.960 0.000 0.000 0.212 45 G HA3 -0.004 3.956 3.960 0.000 0.000 0.212 45 G C 0.102 174.812 174.900 -0.317 0.000 1.181 45 G CA 0.139 45.165 45.100 -0.123 0.000 0.803 45 G HN 0.290 nan 8.290 nan 0.000 0.529 46 K N 0.869 121.003 120.400 -0.443 0.000 2.285 46 K HA 0.365 4.685 4.320 0.000 0.000 0.286 46 K C -1.379 174.860 176.600 -0.602 0.000 1.072 46 K CA -0.073 56.007 56.287 -0.344 0.000 0.913 46 K CB 0.945 33.339 32.500 -0.176 0.000 1.067 46 K HN 0.266 nan 8.250 nan 0.000 0.479 47 Y N 0.648 120.941 120.300 -0.012 0.000 2.477 47 Y HA 0.309 4.859 4.550 0.000 0.000 0.347 47 Y C 0.043 176.053 175.900 0.183 0.000 0.981 47 Y CA -0.920 57.186 58.100 0.010 0.000 1.033 47 Y CB 2.121 40.308 38.460 -0.455 0.000 1.245 47 Y HN 0.516 nan 8.280 nan 0.000 0.455 48 H N 3.015 122.273 119.070 0.313 0.000 2.954 48 H HA 0.394 4.950 4.556 0.000 0.000 0.361 48 H C -2.134 173.368 175.328 0.289 0.000 1.122 48 H CA -0.831 55.367 56.048 0.251 0.000 1.217 48 H CB 2.261 32.126 29.762 0.171 0.000 1.776 48 H HN 0.688 nan 8.280 nan 0.000 0.533 49 L N 5.317 126.347 121.223 -0.322 0.000 2.280 49 L HA 0.289 4.629 4.340 0.000 0.000 0.287 49 L C -0.565 176.106 176.870 -0.332 0.000 1.023 49 L CA -0.254 54.499 54.840 -0.144 0.000 0.819 49 L CB 1.022 43.080 42.059 -0.001 0.000 1.212 49 L HN 0.562 nan 8.230 nan 0.000 0.420 50 D N 5.438 125.833 120.400 -0.009 0.000 2.373 50 D HA 0.237 4.877 4.640 0.000 0.000 0.227 50 D C -0.008 176.330 176.300 0.064 0.000 1.091 50 D CA -0.101 53.963 54.000 0.108 0.000 0.840 50 D CB 1.104 42.069 40.800 0.274 0.000 1.060 50 D HN 0.676 nan 8.370 nan 0.000 0.502 51 L N 2.297 123.539 121.223 0.032 0.000 3.066 51 L HA 0.111 4.451 4.340 0.000 0.000 0.265 51 L C 0.483 177.339 176.870 -0.023 0.000 1.232 51 L CA -0.315 54.499 54.840 -0.043 0.000 1.031 51 L CB 0.094 42.145 42.059 -0.014 0.000 1.379 51 L HN 0.347 nan 8.230 nan 0.000 0.563 52 S N 0.630 116.332 115.700 0.004 0.000 3.783 52 S HA -0.184 4.286 4.470 0.000 0.000 0.360 52 S C 1.238 175.797 174.600 -0.070 0.000 1.006 52 S CA 0.656 58.835 58.200 -0.035 0.000 1.115 52 S CB -1.532 61.608 63.200 -0.101 0.000 0.893 52 S HN 0.928 nan 8.310 nan 0.000 0.475 53 G N 0.193 108.987 108.800 -0.010 0.000 2.179 53 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 53 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 53 G C -0.064 174.814 174.900 -0.038 0.000 1.010 53 G CA 0.562 45.650 45.100 -0.019 0.000 0.736 53 G HN 0.826 nan 8.290 nan 0.000 0.513 54 H N 1.725 120.760 119.070 -0.058 0.000 2.732 54 H HA 0.129 4.685 4.556 0.000 0.000 0.351 54 H C 0.649 176.008 175.328 0.052 0.000 1.090 54 H CA 0.544 56.565 56.048 -0.045 0.000 1.431 54 H CB 0.654 30.324 29.762 -0.154 0.000 1.447 54 H HN 0.533 nan 8.280 nan 0.000 0.582 55 D N 5.513 126.058 120.400 0.242 0.000 2.419 55 D HA -0.105 4.535 4.640 0.000 0.000 0.281 55 D C 1.333 177.772 176.300 0.231 0.000 1.398 55 D CA 0.050 54.167 54.000 0.194 0.000 1.047 55 D CB 0.666 41.569 40.800 0.171 0.000 1.115 55 D HN 0.450 nan 8.370 nan 0.000 0.540 56 L N 2.582 123.926 121.223 0.203 0.000 2.093 56 L HA -0.195 4.145 4.340 0.000 0.000 0.208 56 L C 2.575 179.575 176.870 0.216 0.000 1.085 56 L CA 1.296 56.285 54.840 0.250 0.000 0.755 56 L CB -0.192 41.984 42.059 0.195 0.000 0.904 56 L HN 0.409 nan 8.230 nan 0.000 0.435 57 S N -2.577 113.206 115.700 0.138 0.000 2.660 57 S HA -0.052 4.418 4.470 0.000 0.000 0.223 57 S C 1.770 176.414 174.600 0.073 0.000 0.963 57 S CA 0.835 59.094 58.200 0.099 0.000 0.932 57 S CB 0.131 63.370 63.200 0.065 0.000 0.775 57 S HN 0.322 nan 8.310 nan 0.000 0.531 58 S N -0.005 115.741 115.700 0.077 0.000 2.506 58 S HA 0.084 4.554 4.470 0.000 0.000 0.230 58 S C 1.716 176.295 174.600 -0.034 0.000 1.066 58 S CA 0.597 58.811 58.200 0.024 0.000 0.940 58 S CB -0.428 62.795 63.200 0.038 0.000 0.818 58 S HN 0.522 nan 8.310 nan 0.000 0.518 59 V N 2.183 122.067 119.914 -0.051 0.000 2.392 59 V HA -0.010 4.110 4.120 0.000 0.000 0.249 59 V C 2.122 178.012 176.094 -0.340 0.000 1.059 59 V CA 2.611 64.736 62.300 -0.291 0.000 1.051 59 V CB -1.305 30.234 31.823 -0.474 0.000 0.658 59 V HN 0.531 nan 8.190 nan 0.000 0.455 60 G N -0.393 108.337 108.800 -0.117 0.000 2.459 60 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 60 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 60 G C 1.806 176.666 174.900 -0.068 0.000 1.183 60 G CA 1.168 46.248 45.100 -0.033 0.000 0.776 60 G HN 0.899 nan 8.290 nan 0.000 0.552 61 A N 0.863 123.654 122.820 -0.048 0.000 1.972 61 A HA -0.034 4.286 4.320 0.000 0.000 0.219 61 A C 2.046 179.592 177.584 -0.063 0.000 1.169 61 A CA 2.086 54.095 52.037 -0.046 0.000 0.635 61 A CB -0.309 18.667 19.000 -0.040 0.000 0.810 61 A HN 0.321 nan 8.150 nan 0.000 0.446 62 D N -0.051 120.277 120.400 -0.121 0.000 2.183 62 D HA -0.060 4.580 4.640 0.000 0.000 0.203 62 D C 1.805 178.003 176.300 -0.170 0.000 0.969 62 D CA 0.816 54.733 54.000 -0.140 0.000 0.842 62 D CB -0.302 40.356 40.800 -0.237 0.000 0.957 62 D HN 0.523 nan 8.370 nan 0.000 0.484 63 I N 1.268 121.692 120.570 -0.244 0.000 2.127 63 I HA -0.275 3.895 4.170 0.000 0.000 0.241 63 I C 2.320 178.344 176.117 -0.156 0.000 1.075 63 I CA 1.294 62.442 61.300 -0.254 0.000 1.334 63 I CB -0.079 37.748 38.000 -0.288 0.000 1.040 63 I HN -0.075 nan 8.210 nan 0.000 0.405 64 K N -0.527 119.815 120.400 -0.097 0.000 2.097 64 K HA -0.241 4.079 4.320 0.000 0.000 0.205 64 K C 2.121 178.692 176.600 -0.050 0.000 1.050 64 K CA 1.634 57.884 56.287 -0.062 0.000 0.938 64 K CB -0.459 32.023 32.500 -0.030 0.000 0.718 64 K HN 0.413 nan 8.250 nan 0.000 0.442 65 H N 0.559 119.562 119.070 -0.113 0.000 2.389 65 H HA -0.041 4.515 4.556 0.000 0.000 0.299 65 H C 1.927 177.188 175.328 -0.112 0.000 1.081 65 H CA 1.510 57.497 56.048 -0.102 0.000 1.345 65 H CB -0.194 29.507 29.762 -0.101 0.000 1.393 65 H HN 0.137 nan 8.280 nan 0.000 0.520 66 c N 0.638 119.125 118.600 -0.188 0.000 2.432 66 c HA -0.136 4.434 4.570 0.000 0.000 0.277 66 c C 2.622 176.580 174.090 -0.220 0.000 1.249 66 c CA 1.360 57.552 56.329 -0.229 0.000 1.725 66 c CB -0.804 41.583 42.510 -0.206 0.000 2.028 66 c HN 0.702 nan 8.230 nan 0.000 0.477 67 Q N 0.321 120.013 119.800 -0.179 0.000 2.119 67 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 67 Q C 2.363 178.276 176.000 -0.146 0.000 0.972 67 Q CA 1.655 57.370 55.803 -0.146 0.000 0.847 67 Q CB -0.214 28.450 28.738 -0.124 0.000 0.903 67 Q HN 0.617 nan 8.270 nan 0.000 0.433 68 S N 0.608 116.207 115.700 -0.170 0.000 2.399 68 S HA -0.064 4.406 4.470 0.000 0.000 0.231 68 S C 1.437 175.934 174.600 -0.172 0.000 1.022 68 S CA 0.967 59.074 58.200 -0.154 0.000 0.983 68 S CB 0.066 63.176 63.200 -0.150 0.000 0.803 68 S HN 0.225 nan 8.310 nan 0.000 0.480 69 K N 0.229 120.485 120.400 -0.241 0.000 2.404 69 K HA 0.238 4.558 4.320 0.000 0.000 0.194 69 K C 1.188 177.701 176.600 -0.145 0.000 1.023 69 K CA 0.614 56.773 56.287 -0.214 0.000 1.094 69 K CB 0.406 32.720 32.500 -0.310 0.000 0.841 69 K HN 0.448 nan 8.250 nan 0.000 0.523 70 G N 0.963 109.686 108.800 -0.129 0.000 2.159 70 G HA2 -0.212 3.748 3.960 0.000 0.000 0.227 70 G HA3 -0.212 3.748 3.960 0.000 0.000 0.227 70 G C -0.026 174.820 174.900 -0.090 0.000 0.986 70 G CA -0.073 44.972 45.100 -0.092 0.000 0.651 70 G HN 0.092 nan 8.290 nan 0.000 0.523 71 V N 3.020 122.865 119.914 -0.114 0.000 2.294 71 V HA 0.435 4.555 4.120 0.000 0.000 0.272 71 V C -1.323 174.690 176.094 -0.136 0.000 1.027 71 V CA -1.545 60.688 62.300 -0.112 0.000 0.823 71 V CB 1.280 33.040 31.823 -0.106 0.000 1.030 71 V HN 0.238 nan 8.190 nan 0.000 0.457 72 P HA 0.273 nan 4.420 nan 0.000 0.272 72 P C -0.770 176.428 177.300 -0.171 0.000 1.240 72 P CA -0.084 62.937 63.100 -0.131 0.000 0.791 72 P CB 1.585 33.213 31.700 -0.120 0.000 0.978 73 V N 1.075 120.887 119.914 -0.171 0.000 2.577 73 V HA 0.388 4.508 4.120 0.000 0.000 0.303 73 V C 0.308 176.294 176.094 -0.181 0.000 1.042 73 V CA -0.369 61.793 62.300 -0.230 0.000 0.872 73 V CB 1.688 33.326 31.823 -0.308 0.000 0.998 73 V HN 0.775 nan 8.190 nan 0.000 0.423 74 S N 4.515 120.105 115.700 -0.183 0.000 2.689 74 S HA 0.897 5.367 4.470 0.000 0.000 0.306 74 S C -1.011 173.495 174.600 -0.157 0.000 1.104 74 S CA -0.849 57.293 58.200 -0.097 0.000 0.973 74 S CB 2.286 65.477 63.200 -0.015 0.000 1.121 74 S HN 0.605 nan 8.310 nan 0.000 0.523 75 L N 1.403 122.588 121.223 -0.063 0.000 2.333 75 L HA 0.695 5.035 4.340 0.000 0.000 0.280 75 L C -0.127 176.755 176.870 0.020 0.000 1.004 75 L CA -0.178 54.612 54.840 -0.084 0.000 0.820 75 L CB 1.730 43.718 42.059 -0.120 0.000 1.247 75 L HN 0.861 nan 8.230 nan 0.000 0.416 76 S N 5.321 121.032 115.700 0.020 0.000 2.554 76 S HA 0.721 5.191 4.470 0.000 0.000 0.278 76 S C -0.257 174.566 174.600 0.371 0.000 1.242 76 S CA -0.716 57.637 58.200 0.255 0.000 1.051 76 S CB 0.332 63.788 63.200 0.427 0.000 0.986 76 S HN 0.615 nan 8.310 nan 0.000 0.502 77 I N 1.213 122.000 120.570 0.361 0.000 2.693 77 I HA 0.921 5.091 4.170 0.000 0.000 0.303 77 I C 0.645 176.875 176.117 0.188 0.000 1.025 77 I CA -0.318 61.152 61.300 0.283 0.000 1.086 77 I CB 1.466 39.504 38.000 0.063 0.000 1.268 77 I HN 0.853 nan 8.210 nan 0.000 0.440 78 G N 3.201 111.963 108.800 -0.064 0.000 3.050 78 G HA2 0.356 4.316 3.960 0.000 0.000 0.234 78 G HA3 0.356 4.316 3.960 0.000 0.000 0.234 78 G C 0.408 174.809 174.900 -0.833 0.000 1.521 78 G CA -0.022 44.476 45.100 -1.004 0.000 1.090 78 G HN 2.499 nan 8.290 nan 0.000 0.556 79 G N -2.011 106.262 108.800 -0.878 0.000 2.500 79 G HA2 0.180 4.140 3.960 0.000 0.000 0.209 79 G HA3 0.180 4.140 3.960 0.000 0.000 0.209 79 G C 0.215 174.883 174.900 -0.388 0.000 1.283 79 G CA 0.464 44.756 45.100 -1.345 0.000 0.960 79 G HN 1.558 nan 8.290 nan 0.000 0.528 80 Y N 1.589 121.826 120.300 -0.105 0.000 2.466 80 Y HA 0.384 4.934 4.550 0.000 0.000 0.272 80 Y C 2.243 178.268 175.900 0.208 0.000 1.169 80 Y CA 0.670 58.849 58.100 0.131 0.000 1.285 80 Y CB 0.261 38.765 38.460 0.074 0.000 1.078 80 Y HN 0.775 nan 8.280 nan 0.000 0.523 81 G N -0.215 108.760 108.800 0.293 0.000 2.580 81 G HA2 0.295 4.255 3.960 0.000 0.000 0.278 81 G HA3 0.295 4.255 3.960 0.000 0.000 0.278 81 G C 0.522 175.406 174.900 -0.026 0.000 1.212 81 G CA -0.018 45.171 45.100 0.148 0.000 0.939 81 G HN 0.191 nan 8.290 nan 0.000 0.513 82 T N -3.297 111.127 114.554 -0.216 0.000 3.248 82 T HA 0.323 4.673 4.350 0.000 0.000 0.271 82 T C 1.358 175.865 174.700 -0.321 0.000 1.005 82 T CA 0.416 62.264 62.100 -0.421 0.000 0.902 82 T CB 0.739 69.337 68.868 -0.451 0.000 1.102 82 T HN 0.629 nan 8.240 nan 0.000 0.548 83 G N 1.215 109.910 108.800 -0.175 0.000 3.233 83 G HA2 0.407 4.367 3.960 0.000 0.000 0.227 83 G HA3 0.407 4.367 3.960 0.000 0.000 0.227 83 G C -0.104 174.734 174.900 -0.102 0.000 1.175 83 G CA -0.485 44.558 45.100 -0.096 0.000 0.781 83 G HN 0.745 nan 8.290 nan 0.000 0.542 84 Y N -0.874 119.250 120.300 -0.293 0.000 2.581 84 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 84 Y C -0.305 175.348 175.900 -0.413 0.000 1.036 84 Y CA -1.501 56.237 58.100 -0.604 0.000 1.042 84 Y CB 1.542 39.263 38.460 -1.231 0.000 1.289 84 Y HN 0.104 nan 8.280 nan 0.000 0.471 85 S N 1.651 117.184 115.700 -0.278 0.000 2.587 85 S HA 0.635 5.105 4.470 0.000 0.000 0.269 85 S C -2.047 172.634 174.600 0.135 0.000 1.154 85 S CA -0.854 57.325 58.200 -0.035 0.000 0.824 85 S CB 1.874 65.021 63.200 -0.089 0.000 1.118 85 S HN 0.951 nan 8.310 nan 0.000 0.462 86 L N 1.717 122.982 121.223 0.071 0.000 2.574 86 L HA 0.492 4.832 4.340 0.000 0.000 0.258 86 L C -2.339 174.489 176.870 -0.071 0.000 1.520 86 L CA -1.412 53.414 54.840 -0.022 0.000 0.775 86 L CB 1.619 43.470 42.059 -0.348 0.000 1.028 86 L HN 0.577 nan 8.230 nan 0.000 0.516 87 P HA 0.083 nan 4.420 nan 0.000 0.245 87 P C -0.183 177.117 177.300 -0.000 0.000 1.212 87 P CA 0.559 63.654 63.100 -0.007 0.000 0.774 87 P CB 0.237 31.934 31.700 -0.005 0.000 0.999 88 S N -1.926 113.774 115.700 -0.000 0.000 2.625 88 S HA 0.260 4.730 4.470 0.000 0.000 0.271 88 S C 0.876 175.482 174.600 0.010 0.000 1.161 88 S CA -0.762 57.443 58.200 0.009 0.000 0.820 88 S CB 0.770 63.979 63.200 0.015 0.000 1.137 88 S HN -0.141 nan 8.310 nan 0.000 0.470 89 N N 0.779 119.487 118.700 0.014 0.000 2.120 89 N HA -0.130 4.610 4.740 0.000 0.000 0.188 89 N C 1.491 177.016 175.510 0.024 0.000 1.024 89 N CA 0.998 54.057 53.050 0.015 0.000 0.852 89 N CB -0.355 38.139 38.487 0.012 0.000 1.003 89 N HN 0.530 nan 8.380 nan 0.000 0.424 90 R N 0.791 121.308 120.500 0.028 0.000 2.115 90 R HA 0.019 4.359 4.340 0.000 0.000 0.230 90 R C 2.211 178.550 176.300 0.065 0.000 1.111 90 R CA 0.607 56.731 56.100 0.040 0.000 0.976 90 R CB -0.952 29.369 30.300 0.035 0.000 0.870 90 R HN 0.276 nan 8.270 nan 0.000 0.445 91 S N 0.018 115.755 115.700 0.062 0.000 2.382 91 S HA -0.080 4.390 4.470 0.000 0.000 0.228 91 S C 1.872 176.545 174.600 0.122 0.000 1.027 91 S CA 1.229 59.485 58.200 0.094 0.000 0.991 91 S CB -0.037 63.206 63.200 0.072 0.000 0.823 91 S HN 0.433 nan 8.310 nan 0.000 0.469 92 A N 1.114 123.979 122.820 0.076 0.000 1.929 92 A HA 0.184 4.504 4.320 0.000 0.000 0.216 92 A C 2.133 179.784 177.584 0.112 0.000 1.176 92 A CA 0.971 53.052 52.037 0.075 0.000 0.628 92 A CB -0.542 18.477 19.000 0.032 0.000 0.816 92 A HN 0.566 nan 8.150 nan 0.000 0.444 93 L N -0.669 120.610 121.223 0.094 0.000 2.179 93 L HA -0.109 4.231 4.340 0.000 0.000 0.208 93 L C 1.809 178.787 176.870 0.180 0.000 1.096 93 L CA 1.021 55.926 54.840 0.107 0.000 0.779 93 L CB -0.641 41.443 42.059 0.042 0.000 0.922 93 L HN 0.255 nan 8.230 nan 0.000 0.443 94 D N 0.364 120.867 120.400 0.173 0.000 2.117 94 D HA -0.179 4.461 4.640 0.000 0.000 0.197 94 D C 2.263 178.703 176.300 0.232 0.000 0.987 94 D CA 0.939 55.069 54.000 0.216 0.000 0.829 94 D CB -0.068 40.883 40.800 0.252 0.000 0.961 94 D HN 0.176 nan 8.370 nan 0.000 0.460 95 L N -0.155 121.215 121.223 0.246 0.000 2.017 95 L HA -0.180 4.160 4.340 0.000 0.000 0.208 95 L C 2.294 179.214 176.870 0.084 0.000 1.073 95 L CA 1.171 56.118 54.840 0.178 0.000 0.745 95 L CB -0.308 41.837 42.059 0.142 0.000 0.894 95 L HN 0.005 nan 8.230 nan 0.000 0.432 96 F N 1.311 121.256 119.950 -0.008 0.000 2.069 96 F HA -0.314 4.213 4.527 0.000 0.000 0.298 96 F C 2.149 177.924 175.800 -0.041 0.000 1.113 96 F CA 2.168 60.129 58.000 -0.064 0.000 1.214 96 F CB -0.385 38.549 39.000 -0.110 0.000 0.978 96 F HN 0.177 nan 8.300 nan 0.000 0.474 97 D N -0.861 119.587 120.400 0.080 0.000 2.123 97 D HA -0.247 4.393 4.640 0.000 0.000 0.196 97 D C 2.035 178.260 176.300 -0.125 0.000 0.992 97 D CA 1.963 55.968 54.000 0.009 0.000 0.833 97 D CB -0.667 40.213 40.800 0.134 0.000 0.954 97 D HN 0.535 nan 8.370 nan 0.000 0.455 98 H N -0.005 118.907 119.070 -0.263 0.000 2.299 98 H HA -0.044 4.512 4.556 0.000 0.000 0.302 98 H C 1.942 177.040 175.328 -0.383 0.000 1.078 98 H CA 0.995 56.787 56.048 -0.427 0.000 1.323 98 H CB -0.415 28.789 29.762 -0.930 0.000 1.381 98 H HN -0.063 nan 8.280 nan 0.000 0.498 99 L N 0.211 121.238 121.223 -0.327 0.000 2.013 99 L HA -0.239 4.101 4.340 0.000 0.000 0.212 99 L C 2.501 179.286 176.870 -0.143 0.000 1.073 99 L CA 1.941 56.705 54.840 -0.126 0.000 0.753 99 L CB -1.425 40.586 42.059 -0.079 0.000 0.890 99 L HN 0.589 nan 8.230 nan 0.000 0.432 100 W N 0.172 121.099 121.300 -0.622 0.000 2.407 100 W HA -0.168 4.492 4.660 -0.000 0.000 0.305 100 W C 1.901 178.149 176.519 -0.451 0.000 1.196 100 W CA 1.210 58.159 57.345 -0.660 0.000 1.311 100 W CB -0.081 28.691 29.460 -1.147 0.000 1.135 100 W HN 0.272 nan 8.180 nan 0.000 0.514 101 N N 0.149 118.609 118.700 -0.400 0.000 2.467 101 N HA -0.057 4.683 4.740 0.000 0.000 0.184 101 N C 1.511 176.697 175.510 -0.540 0.000 1.106 101 N CA 1.027 53.821 53.050 -0.426 0.000 0.892 101 N CB 0.224 38.578 38.487 -0.222 0.000 0.969 101 N HN 0.045 nan 8.380 nan 0.000 0.454 102 S N -0.736 114.518 115.700 -0.743 0.000 2.460 102 S HA 0.149 4.619 4.470 0.000 0.000 0.226 102 S C 0.968 174.997 174.600 -0.952 0.000 1.057 102 S CA 0.242 57.812 58.200 -1.051 0.000 0.948 102 S CB 0.170 62.273 63.200 -1.829 0.000 0.822 102 S HN 0.407 nan 8.310 nan 0.000 0.512 103 Y N -1.187 118.905 120.300 -0.348 0.000 2.425 103 Y HA 0.466 5.016 4.550 0.000 0.000 0.261 103 Y C 0.529 176.072 175.900 -0.595 0.000 1.084 103 Y CA -0.710 57.191 58.100 -0.333 0.000 1.248 103 Y CB 0.348 38.677 38.460 -0.218 0.000 1.270 103 Y HN 0.075 nan 8.280 nan 0.000 0.524 104 F N -0.338 119.238 119.950 -0.624 0.000 2.982 104 F HA 0.530 5.057 4.527 -0.000 0.000 0.227 104 F C 1.965 176.482 175.800 -2.139 0.000 1.432 104 F CA -0.171 57.102 58.000 -1.211 0.000 0.946 104 F CB -0.515 37.872 39.000 -1.023 0.000 1.994 104 F HN -0.250 nan 8.300 nan 0.000 0.462 105 G N -0.559 106.354 108.800 -3.144 0.000 2.880 105 G HA2 0.295 4.255 3.960 0.000 0.000 0.209 105 G HA3 0.295 4.255 3.960 0.000 0.000 0.209 105 G C 0.565 174.562 174.900 -1.505 0.000 1.157 105 G CA 0.381 43.699 45.100 -2.971 0.000 0.779 105 G HN 0.666 nan 8.290 nan 0.000 0.539 106 G N -0.532 107.279 108.800 -1.649 0.000 2.539 106 G HA2 0.422 4.382 3.960 0.000 0.000 0.258 106 G HA3 0.422 4.382 3.960 0.000 0.000 0.258 106 G C -0.624 174.018 174.900 -0.431 0.000 1.202 106 G CA -0.097 44.630 45.100 -0.621 0.000 0.851 106 G HN 0.166 nan 8.290 nan 0.000 0.556 107 S N -0.341 115.240 115.700 -0.200 0.000 2.750 107 S HA 0.504 4.974 4.470 0.000 0.000 0.276 107 S C -0.887 173.660 174.600 -0.088 0.000 1.165 107 S CA -0.719 57.382 58.200 -0.164 0.000 1.047 107 S CB 1.138 64.254 63.200 -0.139 0.000 1.056 107 S HN 0.664 nan 8.310 nan 0.000 0.481 108 K N 5.217 125.561 120.400 -0.093 0.000 2.471 108 K HA 0.655 4.975 4.320 0.000 0.000 0.252 108 K C -2.128 174.438 176.600 -0.057 0.000 0.938 108 K CA -1.953 54.302 56.287 -0.053 0.000 0.796 108 K CB 1.286 33.764 32.500 -0.036 0.000 1.161 108 K HN 0.173 nan 8.250 nan 0.000 0.425 109 P HA -0.273 nan 4.420 nan 0.000 0.219 109 P C 0.512 177.793 177.300 -0.033 0.000 1.161 109 P CA 1.809 64.889 63.100 -0.033 0.000 0.909 109 P CB 0.107 31.796 31.700 -0.018 0.000 0.793 110 S N -2.218 113.469 115.700 -0.022 0.000 2.660 110 S HA 0.101 4.571 4.470 0.000 0.000 0.223 110 S C 0.461 175.051 174.600 -0.017 0.000 0.963 110 S CA -0.134 58.059 58.200 -0.012 0.000 0.932 110 S CB -0.699 62.503 63.200 0.004 0.000 0.775 110 S HN -0.089 nan 8.310 nan 0.000 0.531 111 V N 3.743 123.628 119.914 -0.049 0.000 2.447 111 V HA 0.451 4.571 4.120 0.000 0.000 0.292 111 V C -2.358 173.655 176.094 -0.135 0.000 1.021 111 V CA -1.901 60.352 62.300 -0.079 0.000 0.850 111 V CB 1.686 33.445 31.823 -0.106 0.000 1.005 111 V HN 0.255 nan 8.190 nan 0.000 0.426 112 P HA 0.381 nan 4.420 nan 0.000 0.274 112 P C -0.747 176.395 177.300 -0.263 0.000 1.237 112 P CA -0.540 62.467 63.100 -0.156 0.000 0.793 112 P CB 1.024 32.659 31.700 -0.109 0.000 0.977 113 R N 2.040 122.391 120.500 -0.248 0.000 2.352 113 R HA 0.262 4.602 4.340 0.000 0.000 0.304 113 R C -1.741 174.394 176.300 -0.274 0.000 1.104 113 R CA -1.437 54.476 56.100 -0.313 0.000 0.991 113 R CB 0.913 31.064 30.300 -0.248 0.000 1.140 113 R HN 0.337 nan 8.270 nan 0.000 0.540 114 P HA -0.141 nan 4.420 nan 0.000 0.217 114 P C 0.109 177.238 177.300 -0.285 0.000 1.148 114 P CA 1.288 64.130 63.100 -0.430 0.000 0.828 114 P CB 0.217 31.465 31.700 -0.753 0.000 0.783 115 F N -1.316 118.634 119.950 -0.001 0.000 2.750 115 F HA 0.454 4.981 4.527 -0.000 0.000 0.297 115 F C 1.759 177.527 175.800 -0.053 0.000 1.138 115 F CA -0.438 57.548 58.000 -0.023 0.000 1.346 115 F CB -0.847 38.139 39.000 -0.024 0.000 0.965 115 F HN -0.060 nan 8.300 nan 0.000 0.514 116 G N 1.833 110.664 108.800 0.050 0.000 2.578 116 G HA2 -0.424 3.536 3.960 0.000 0.000 0.284 116 G HA3 -0.424 3.536 3.960 0.000 0.000 0.284 116 G C 0.768 175.656 174.900 -0.020 0.000 1.283 116 G CA 0.616 45.717 45.100 0.000 0.000 0.944 116 G HN 0.431 nan 8.290 nan 0.000 0.558 117 D N 0.877 121.267 120.400 -0.017 0.000 2.392 117 D HA 0.411 5.051 4.640 0.000 0.000 0.228 117 D C 1.375 177.685 176.300 0.017 0.000 1.003 117 D CA 1.231 55.219 54.000 -0.019 0.000 0.917 117 D CB -0.547 40.253 40.800 -0.000 0.000 0.890 117 D HN 1.204 nan 8.370 nan 0.000 0.532 118 A N 0.292 123.128 122.820 0.026 0.000 2.511 118 A HA 0.266 4.586 4.320 0.000 0.000 0.242 118 A C -0.512 177.100 177.584 0.047 0.000 1.069 118 A CA -0.286 51.773 52.037 0.036 0.000 0.763 118 A CB -0.024 18.981 19.000 0.009 0.000 1.001 118 A HN 0.434 nan 8.150 nan 0.000 0.498 119 W N 4.909 126.096 121.300 -0.188 0.000 2.499 119 W HA 0.506 5.166 4.660 -0.000 0.000 0.320 119 W C -1.401 174.908 176.519 -0.350 0.000 1.010 119 W CA -1.469 55.713 57.345 -0.271 0.000 1.267 119 W CB 0.613 29.962 29.460 -0.185 0.000 1.316 119 W HN 0.624 nan 8.180 nan 0.000 0.431 120 L N 5.453 126.502 121.223 -0.290 0.000 2.464 120 L HA 0.103 4.443 4.340 0.000 0.000 0.264 120 L C 1.284 178.068 176.870 -0.143 0.000 1.199 120 L CA 0.385 54.946 54.840 -0.465 0.000 0.818 120 L CB 0.740 42.250 42.059 -0.915 0.000 1.102 120 L HN 0.356 nan 8.230 nan 0.000 0.473 121 D N 0.843 121.238 120.400 -0.009 0.000 2.369 121 D HA 0.231 4.871 4.640 0.000 0.000 0.211 121 D C 0.466 176.971 176.300 0.343 0.000 1.077 121 D CA 0.313 54.421 54.000 0.180 0.000 0.842 121 D CB 1.194 42.058 40.800 0.107 0.000 0.947 121 D HN 0.701 nan 8.370 nan 0.000 0.509 122 G N -0.267 108.776 108.800 0.405 0.000 2.328 122 G HA2 0.341 4.301 3.960 0.000 0.000 0.295 122 G HA3 0.341 4.301 3.960 0.000 0.000 0.295 122 G C -1.884 173.247 174.900 0.384 0.000 1.413 122 G CA -0.565 44.765 45.100 0.383 0.000 0.817 122 G HN -0.048 nan 8.290 nan 0.000 0.546 123 V N 0.319 120.381 119.914 0.247 0.000 2.709 123 V HA 0.657 4.777 4.120 0.000 0.000 0.308 123 V C -0.960 175.232 176.094 0.165 0.000 1.062 123 V CA -0.526 61.892 62.300 0.198 0.000 0.901 123 V CB 2.000 33.906 31.823 0.138 0.000 1.003 123 V HN 0.990 nan 8.190 nan 0.000 0.425 124 D N 2.857 123.370 120.400 0.188 0.000 2.350 124 D HA 0.648 5.288 4.640 0.000 0.000 0.245 124 D C -1.340 175.141 176.300 0.302 0.000 1.036 124 D CA -0.421 53.737 54.000 0.263 0.000 0.848 124 D CB 1.842 42.825 40.800 0.305 0.000 1.307 124 D HN 0.288 nan 8.370 nan 0.000 0.469 125 L N 3.988 125.390 121.223 0.299 0.000 2.295 125 L HA 0.390 4.730 4.340 0.000 0.000 0.281 125 L C -1.009 175.983 176.870 0.204 0.000 1.018 125 L CA -0.349 54.620 54.840 0.214 0.000 0.841 125 L CB 0.802 42.952 42.059 0.152 0.000 1.218 125 L HN 0.449 nan 8.230 nan 0.000 0.424 126 F N 5.112 125.133 119.950 0.118 0.000 2.344 126 F HA 0.375 4.902 4.527 0.000 0.000 0.344 126 F C -0.329 175.422 175.800 -0.081 0.000 1.140 126 F CA -0.620 57.411 58.000 0.051 0.000 1.256 126 F CB 0.492 39.608 39.000 0.194 0.000 1.573 126 F HN 0.174 nan 8.300 nan 0.000 0.547 127 L N 4.554 125.821 121.223 0.074 0.000 2.701 127 L HA 0.233 4.573 4.340 0.000 0.000 0.237 127 L C 1.459 178.488 176.870 0.264 0.000 1.204 127 L CA -0.009 54.963 54.840 0.220 0.000 1.109 127 L CB -0.121 41.991 42.059 0.088 0.000 1.409 127 L HN 0.451 nan 8.230 nan 0.000 0.428 128 E N 0.191 120.501 120.200 0.183 0.000 2.130 128 E HA -0.113 4.237 4.350 0.000 0.000 0.196 128 E C 0.156 176.579 176.600 -0.296 0.000 0.998 128 E CA 1.280 57.626 56.400 -0.089 0.000 0.806 128 E CB 0.169 29.791 29.700 -0.130 0.000 0.738 128 E HN 0.469 nan 8.360 nan 0.000 0.459 129 H N -1.425 117.705 119.070 0.100 0.000 2.589 129 H HA 0.595 5.151 4.556 0.000 0.000 0.351 129 H C 0.217 175.315 175.328 -0.383 0.000 1.074 129 H CA -0.020 55.944 56.048 -0.141 0.000 1.203 129 H CB 1.973 31.586 29.762 -0.248 0.000 1.558 129 H HN 0.127 nan 8.280 nan 0.000 0.522 130 G N 0.693 109.200 108.800 -0.489 0.000 2.441 130 G HA2 0.416 4.376 3.960 0.000 0.000 0.294 130 G HA3 0.416 4.376 3.960 0.000 0.000 0.294 130 G C -0.934 173.767 174.900 -0.332 0.000 1.393 130 G CA -0.350 44.344 45.100 -0.676 0.000 0.796 130 G HN 0.670 nan 8.290 nan 0.000 0.494 131 T N -2.563 111.925 114.554 -0.111 0.000 2.864 131 T HA 0.710 5.060 4.350 0.000 0.000 0.289 131 T C -2.359 172.421 174.700 0.134 0.000 1.082 131 T CA -1.554 60.566 62.100 0.034 0.000 1.009 131 T CB 2.365 71.242 68.868 0.015 0.000 1.234 131 T HN 0.161 nan 8.240 nan 0.000 0.526 132 P HA 0.127 nan 4.420 nan 0.000 0.228 132 P C 1.135 178.497 177.300 0.104 0.000 1.151 132 P CA 0.733 63.907 63.100 0.123 0.000 0.770 132 P CB -0.233 31.517 31.700 0.084 0.000 0.786 133 A N -1.268 121.599 122.820 0.079 0.000 2.208 133 A HA -0.004 4.316 4.320 0.000 0.000 0.209 133 A C 0.807 178.425 177.584 0.056 0.000 1.161 133 A CA 0.362 52.433 52.037 0.056 0.000 0.782 133 A CB -0.647 18.372 19.000 0.032 0.000 0.816 133 A HN 0.069 nan 8.150 nan 0.000 0.477 134 D N 0.371 120.827 120.400 0.093 0.000 2.382 134 D HA 0.241 4.881 4.640 0.000 0.000 0.240 134 D C 0.327 176.661 176.300 0.055 0.000 1.146 134 D CA 0.273 54.306 54.000 0.057 0.000 0.897 134 D CB 0.489 41.413 40.800 0.207 0.000 1.197 134 D HN -0.018 nan 8.370 nan 0.000 0.432 135 R N 2.458 122.912 120.500 -0.078 0.000 2.881 135 R HA 0.093 4.433 4.340 0.000 0.000 0.331 135 R C 0.305 176.598 176.300 -0.011 0.000 1.207 135 R CA -0.431 55.669 56.100 -0.001 0.000 1.265 135 R CB -0.554 29.745 30.300 -0.002 0.000 1.351 135 R HN 0.518 nan 8.270 nan 0.000 0.613 136 Y N 0.925 121.342 120.300 0.195 0.000 2.421 136 Y HA -0.208 4.342 4.550 -0.000 0.000 0.292 136 Y C 2.153 178.170 175.900 0.194 0.000 1.136 136 Y CA 1.290 59.517 58.100 0.211 0.000 1.255 136 Y CB 0.210 38.823 38.460 0.255 0.000 0.991 136 Y HN 0.286 nan 8.280 nan 0.000 0.552 137 D N -0.293 120.279 120.400 0.287 0.000 2.144 137 D HA -0.152 4.488 4.640 0.000 0.000 0.199 137 D C 1.999 178.384 176.300 0.141 0.000 0.984 137 D CA 1.398 55.527 54.000 0.216 0.000 0.834 137 D CB -0.863 40.037 40.800 0.166 0.000 0.955 137 D HN 0.250 nan 8.370 nan 0.000 0.465 138 V N 0.689 120.664 119.914 0.101 0.000 2.358 138 V HA -0.188 3.932 4.120 0.000 0.000 0.246 138 V C 2.651 178.769 176.094 0.039 0.000 1.047 138 V CA 1.299 63.627 62.300 0.046 0.000 1.035 138 V CB -0.647 31.192 31.823 0.026 0.000 0.658 138 V HN 0.157 nan 8.190 nan 0.000 0.452 139 L N 1.034 122.312 121.223 0.092 0.000 2.046 139 L HA -0.094 4.246 4.340 0.000 0.000 0.208 139 L C 2.406 179.327 176.870 0.086 0.000 1.077 139 L CA 2.453 57.361 54.840 0.113 0.000 0.747 139 L CB -0.913 41.258 42.059 0.187 0.000 0.896 139 L HN 0.216 nan 8.230 nan 0.000 0.432 140 A N -0.841 122.043 122.820 0.107 0.000 1.930 140 A HA -0.105 4.215 4.320 0.000 0.000 0.217 140 A C 2.259 179.807 177.584 -0.060 0.000 1.175 140 A CA 1.760 53.797 52.037 0.001 0.000 0.627 140 A CB -0.775 18.281 19.000 0.094 0.000 0.815 140 A HN 0.494 nan 8.150 nan 0.000 0.443 141 L N -1.157 120.054 121.223 -0.019 0.000 2.156 141 L HA -0.107 4.233 4.340 0.000 0.000 0.208 141 L C 2.580 179.391 176.870 -0.100 0.000 1.095 141 L CA 1.361 56.172 54.840 -0.048 0.000 0.770 141 L CB -0.208 41.836 42.059 -0.026 0.000 0.914 141 L HN 0.380 nan 8.230 nan 0.000 0.439 142 E N 0.101 120.215 120.200 -0.143 0.000 2.046 142 E HA -0.174 4.176 4.350 0.000 0.000 0.190 142 E C 2.064 178.550 176.600 -0.189 0.000 0.982 142 E CA 0.967 57.178 56.400 -0.316 0.000 0.800 142 E CB -0.088 29.281 29.700 -0.551 0.000 0.756 142 E HN 0.070 nan 8.360 nan 0.000 0.449 143 L N 0.502 121.715 121.223 -0.016 0.000 2.081 143 L HA -0.115 4.225 4.340 0.000 0.000 0.212 143 L C 2.240 179.137 176.870 0.046 0.000 1.080 143 L CA 2.064 56.953 54.840 0.081 0.000 0.754 143 L CB -1.481 40.584 42.059 0.010 0.000 0.893 143 L HN 0.229 nan 8.230 nan 0.000 0.433 144 A N -1.133 121.665 122.820 -0.037 0.000 2.015 144 A HA -0.187 4.133 4.320 0.000 0.000 0.219 144 A C 2.236 179.795 177.584 -0.042 0.000 1.163 144 A CA 1.139 53.143 52.037 -0.055 0.000 0.646 144 A CB -0.381 18.566 19.000 -0.087 0.000 0.806 144 A HN 0.389 nan 8.150 nan 0.000 0.448 145 K N -0.681 119.684 120.400 -0.058 0.000 2.360 145 K HA -0.109 4.211 4.320 0.000 0.000 0.201 145 K C 0.608 177.058 176.600 -0.249 0.000 1.046 145 K CA 1.111 57.309 56.287 -0.149 0.000 0.945 145 K CB -0.170 32.202 32.500 -0.214 0.000 0.750 145 K HN 0.651 nan 8.250 nan 0.000 0.464 146 H N -0.718 118.318 119.070 -0.057 0.000 2.486 146 H HA 0.085 4.641 4.556 0.000 0.000 0.284 146 H C -0.227 175.163 175.328 0.104 0.000 1.103 146 H CA -0.206 55.865 56.048 0.038 0.000 1.089 146 H CB 0.201 29.980 29.762 0.029 0.000 1.603 146 H HN 0.027 nan 8.280 nan 0.000 0.557 147 N N 2.019 120.770 118.700 0.085 0.000 2.719 147 N HA 0.064 4.804 4.740 0.000 0.000 0.243 147 N C -0.827 174.680 175.510 -0.005 0.000 1.104 147 N CA -0.178 52.887 53.050 0.025 0.000 0.981 147 N CB -0.105 38.361 38.487 -0.036 0.000 1.290 147 N HN 0.126 nan 8.380 nan 0.000 0.513 148 I N 1.966 122.547 120.570 0.019 0.000 2.412 148 I HA 0.428 4.598 4.170 0.000 0.000 0.296 148 I C 0.340 176.443 176.117 -0.022 0.000 0.987 148 I CA -0.574 60.726 61.300 0.001 0.000 1.180 148 I CB 1.414 39.437 38.000 0.038 0.000 1.340 148 I HN 0.362 nan 8.210 nan 0.000 0.455 149 R N 3.267 123.752 120.500 -0.025 0.000 2.574 149 R HA 0.496 4.836 4.340 0.000 0.000 0.288 149 R C 0.365 176.653 176.300 -0.020 0.000 1.004 149 R CA 0.154 56.238 56.100 -0.026 0.000 0.895 149 R CB 1.837 32.123 30.300 -0.025 0.000 1.191 149 R HN 0.873 nan 8.270 nan 0.000 0.444 150 G N 1.620 110.408 108.800 -0.019 0.000 2.143 150 G HA2 -0.218 3.743 3.960 0.000 0.000 0.248 150 G HA3 -0.218 3.743 3.960 0.000 0.000 0.248 150 G C -0.022 174.872 174.900 -0.009 0.000 0.991 150 G CA 0.238 45.330 45.100 -0.013 0.000 0.689 150 G HN 1.002 nan 8.290 nan 0.000 0.522 151 G N -1.140 107.656 108.800 -0.007 0.000 2.687 151 G HA2 0.774 4.734 3.960 0.000 0.000 0.291 151 G HA3 0.774 4.734 3.960 0.000 0.000 0.291 151 G C -2.951 171.960 174.900 0.019 0.000 1.420 151 G CA -0.331 44.772 45.100 0.005 0.000 0.796 151 G HN 0.306 nan 8.290 nan 0.000 0.485 152 P HA 0.432 nan 4.420 nan 0.000 0.264 152 P C 0.363 177.754 177.300 0.151 0.000 1.537 152 P CA 0.589 63.741 63.100 0.087 0.000 1.189 152 P CB 0.517 32.283 31.700 0.110 0.000 1.687 153 G N 2.001 110.836 108.800 0.058 0.000 2.336 153 G HA2 0.461 4.421 3.960 0.000 0.000 0.286 153 G HA3 0.461 4.421 3.960 0.000 0.000 0.286 153 G C -1.852 172.930 174.900 -0.196 0.000 1.269 153 G CA -0.816 44.310 45.100 0.042 0.000 0.873 153 G HN 0.602 nan 8.290 nan 0.000 0.494 154 K N -1.032 119.265 120.400 -0.171 0.000 2.555 154 K HA 0.705 5.025 4.320 0.000 0.000 0.279 154 K C -3.242 173.328 176.600 -0.049 0.000 0.986 154 K CA -1.782 54.386 56.287 -0.199 0.000 0.880 154 K CB 2.264 34.507 32.500 -0.427 0.000 1.474 154 K HN 0.325 nan 8.250 nan 0.000 0.433 155 P HA -0.011 nan 4.420 nan 0.000 0.265 155 P C -1.151 176.120 177.300 -0.048 0.000 1.187 155 P CA -0.113 62.920 63.100 -0.111 0.000 0.766 155 P CB 0.385 31.968 31.700 -0.194 0.000 0.820 156 L N 4.219 125.409 121.223 -0.055 0.000 2.343 156 L HA 0.332 4.672 4.340 0.000 0.000 0.278 156 L C -0.299 176.518 176.870 -0.088 0.000 0.996 156 L CA -0.545 54.340 54.840 0.075 0.000 0.831 156 L CB 0.598 42.774 42.059 0.194 0.000 1.232 156 L HN 0.421 nan 8.230 nan 0.000 0.413 157 H N 6.072 125.195 119.070 0.089 0.000 2.820 157 H HA 0.193 4.749 4.556 0.000 0.000 0.278 157 H C -0.602 174.732 175.328 0.011 0.000 1.142 157 H CA -0.530 55.537 56.048 0.033 0.000 1.346 157 H CB 1.473 31.249 29.762 0.024 0.000 1.438 157 H HN 0.360 nan 8.280 nan 0.000 0.473 158 L N 4.600 125.827 121.223 0.005 0.000 2.265 158 L HA 0.249 4.589 4.340 0.000 0.000 0.288 158 L C 0.324 177.152 176.870 -0.070 0.000 1.058 158 L CA -0.051 54.719 54.840 -0.118 0.000 0.809 158 L CB 0.958 42.797 42.059 -0.367 0.000 1.179 158 L HN 0.663 nan 8.230 nan 0.000 0.429 159 T N 2.204 116.811 114.554 0.088 0.000 2.865 159 T HA 0.943 5.293 4.350 0.000 0.000 0.294 159 T C -0.816 174.093 174.700 0.349 0.000 1.119 159 T CA -0.395 61.815 62.100 0.183 0.000 1.007 159 T CB 1.603 70.490 68.868 0.032 0.000 1.225 159 T HN 0.935 nan 8.240 nan 0.000 0.515 160 A N 0.956 123.831 122.820 0.092 0.000 2.398 160 A HA 0.718 5.038 4.320 0.000 0.000 0.301 160 A C -0.260 177.291 177.584 -0.056 0.000 1.041 160 A CA -0.871 51.154 52.037 -0.020 0.000 0.711 160 A CB 1.440 20.232 19.000 -0.346 0.000 1.240 160 A HN 0.872 nan 8.150 nan 0.000 0.420 161 T N 2.486 117.066 114.554 0.042 0.000 2.753 161 T HA 0.525 4.875 4.350 0.000 0.000 0.297 161 T C 0.144 174.594 174.700 -0.416 0.000 0.981 161 T CA -0.261 61.805 62.100 -0.056 0.000 0.956 161 T CB 0.399 69.314 68.868 0.079 0.000 0.936 161 T HN 1.349 nan 8.240 nan 0.000 0.463 162 V N 1.775 121.466 119.914 -0.372 0.000 2.919 162 V HA 0.676 4.796 4.120 0.000 0.000 0.316 162 V C 0.188 176.093 176.094 -0.314 0.000 1.077 162 V CA -1.554 60.519 62.300 -0.379 0.000 0.977 162 V CB 1.532 33.097 31.823 -0.431 0.000 1.039 162 V HN 0.706 nan 8.190 nan 0.000 0.441 163 R N 1.143 121.515 120.500 -0.214 0.000 2.784 163 R HA 0.155 4.495 4.340 0.000 0.000 0.266 163 R C 1.498 177.818 176.300 0.032 0.000 1.044 163 R CA 0.550 56.585 56.100 -0.108 0.000 1.151 163 R CB 0.484 30.756 30.300 -0.046 0.000 1.037 163 R HN 1.071 nan 8.270 nan 0.000 0.478 164 c N 2.385 121.030 118.600 0.075 0.000 2.413 164 c HA -0.027 4.543 4.570 0.000 0.000 0.276 164 c C 1.375 175.727 174.090 0.437 0.000 1.248 164 c CA 0.906 57.375 56.329 0.232 0.000 1.742 164 c CB -1.277 41.358 42.510 0.209 0.000 2.017 164 c HN 0.873 nan 8.230 nan 0.000 0.481 165 G N -0.099 108.899 108.800 0.330 0.000 2.202 165 G HA2 0.252 4.212 3.960 0.000 0.000 0.251 165 G HA3 0.252 4.212 3.960 0.000 0.000 0.251 165 G C -0.908 174.262 174.900 0.450 0.000 1.219 165 G CA 0.153 45.451 45.100 0.330 0.000 0.943 165 G HN 0.695 nan 8.290 nan 0.000 0.465 166 Y N 4.699 125.101 120.300 0.169 0.000 2.377 166 Y HA 0.559 5.109 4.550 0.000 0.000 0.339 166 Y C -1.732 174.062 175.900 -0.177 0.000 1.011 166 Y CA -2.090 55.853 58.100 -0.262 0.000 1.093 166 Y CB 2.087 40.068 38.460 -0.799 0.000 1.201 166 Y HN 0.494 nan 8.280 nan 0.000 0.455 167 P HA 0.330 nan 4.420 nan 0.000 0.279 167 P C -2.865 174.089 177.300 -0.577 0.000 1.252 167 P CA -1.543 60.773 63.100 -1.307 0.000 0.811 167 P CB 0.752 31.907 31.700 -0.908 0.000 1.035 168 P HA 0.183 nan 4.420 nan 0.000 0.276 168 P C -0.395 176.834 177.300 -0.118 0.000 1.244 168 P CA -0.358 62.697 63.100 -0.075 0.000 0.801 168 P CB 0.378 32.176 31.700 0.162 0.000 1.006 169 A N 1.562 124.330 122.820 -0.085 0.000 2.586 169 A HA 0.237 4.557 4.320 0.000 0.000 0.231 169 A C 1.795 179.319 177.584 -0.101 0.000 1.055 169 A CA 0.519 52.519 52.037 -0.063 0.000 0.756 169 A CB -0.664 18.330 19.000 -0.009 0.000 0.988 169 A HN 0.648 nan 8.150 nan 0.000 0.509 170 A N 1.689 124.525 122.820 0.027 0.000 1.903 170 A HA -0.247 4.073 4.320 0.000 0.000 0.219 170 A C 1.895 179.526 177.584 0.079 0.000 1.191 170 A CA 2.179 54.248 52.037 0.054 0.000 0.638 170 A CB -1.174 17.885 19.000 0.099 0.000 0.823 170 A HN 1.208 nan 8.150 nan 0.000 0.451 171 H N -1.101 118.030 119.070 0.102 0.000 2.421 171 H HA -0.042 4.514 4.556 0.000 0.000 0.298 171 H C 1.909 177.325 175.328 0.147 0.000 1.087 171 H CA 1.727 57.884 56.048 0.182 0.000 1.330 171 H CB -1.112 28.810 29.762 0.266 0.000 1.388 171 H HN 0.265 nan 8.280 nan 0.000 0.526 172 V N 1.358 120.974 119.914 -0.497 0.000 2.407 172 V HA -0.075 4.045 4.120 0.000 0.000 0.245 172 V C 3.061 179.060 176.094 -0.158 0.000 1.041 172 V CA 1.546 63.636 62.300 -0.349 0.000 1.040 172 V CB -0.965 30.613 31.823 -0.409 0.000 0.671 172 V HN 0.643 nan 8.190 nan 0.000 0.455 173 G N -0.167 108.578 108.800 -0.092 0.000 2.418 173 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 173 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 173 G C 1.701 176.631 174.900 0.050 0.000 1.158 173 G CA 0.968 46.067 45.100 -0.002 0.000 0.771 173 G HN 0.426 nan 8.290 nan 0.000 0.545 174 R N 0.531 121.070 120.500 0.065 0.000 2.091 174 R HA -0.015 4.325 4.340 0.000 0.000 0.238 174 R C 2.806 179.187 176.300 0.134 0.000 1.136 174 R CA 1.606 57.772 56.100 0.110 0.000 0.959 174 R CB -0.364 30.019 30.300 0.139 0.000 0.856 174 R HN 0.296 nan 8.270 nan 0.000 0.437 175 A N 0.644 123.543 122.820 0.132 0.000 1.898 175 A HA -0.100 4.220 4.320 0.000 0.000 0.216 175 A C 1.941 179.607 177.584 0.137 0.000 1.181 175 A CA 0.877 53.031 52.037 0.194 0.000 0.620 175 A CB -0.400 18.728 19.000 0.215 0.000 0.819 175 A HN 0.279 nan 8.150 nan 0.000 0.442 176 L N -0.378 120.772 121.223 -0.122 0.000 2.265 176 L HA -0.052 4.288 4.340 0.000 0.000 0.215 176 L C 2.687 179.644 176.870 0.146 0.000 1.117 176 L CA 1.464 56.167 54.840 -0.228 0.000 0.782 176 L CB -0.943 40.843 42.059 -0.456 0.000 0.914 176 L HN 0.414 nan 8.230 nan 0.000 0.441 177 A N -1.370 121.572 122.820 0.204 0.000 2.206 177 A HA -0.093 4.228 4.320 0.000 0.000 0.211 177 A C 2.238 179.942 177.584 0.199 0.000 1.158 177 A CA 1.276 53.454 52.037 0.236 0.000 0.761 177 A CB -0.810 18.291 19.000 0.168 0.000 0.801 177 A HN 0.522 nan 8.150 nan 0.000 0.473 178 T N -3.835 110.844 114.554 0.208 0.000 2.915 178 T HA 0.228 4.578 4.350 0.000 0.000 0.269 178 T C 1.729 176.537 174.700 0.179 0.000 1.071 178 T CA 1.424 63.632 62.100 0.180 0.000 1.132 178 T CB -0.428 68.556 68.868 0.193 0.000 0.878 178 T HN 1.583 nan 8.240 nan 0.000 0.479 179 G N 1.756 110.700 108.800 0.241 0.000 2.225 179 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 179 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 179 G C 0.512 175.530 174.900 0.197 0.000 0.988 179 G CA 0.169 45.407 45.100 0.229 0.000 0.625 179 G HN 0.950 nan 8.290 nan 0.000 0.527 180 I N -1.690 118.983 120.570 0.172 0.000 3.884 180 I HA 0.608 4.778 4.170 0.000 0.000 0.330 180 I C 0.196 176.297 176.117 -0.027 0.000 1.451 180 I CA -2.068 59.267 61.300 0.058 0.000 1.165 180 I CB -0.643 37.352 38.000 -0.007 0.000 1.097 180 I HN -0.034 nan 8.210 nan 0.000 0.404 181 F N 1.833 121.773 119.950 -0.017 0.000 2.438 181 F HA 0.271 4.798 4.527 0.000 0.000 0.356 181 F C 1.779 177.533 175.800 -0.076 0.000 1.099 181 F CA 0.121 58.080 58.000 -0.068 0.000 1.185 181 F CB 0.947 39.860 39.000 -0.144 0.000 1.115 181 F HN 0.240 nan 8.300 nan 0.000 0.526 182 E N 3.616 123.826 120.200 0.016 0.000 2.046 182 E HA -0.061 4.289 4.350 0.000 0.000 0.190 182 E C 0.152 176.750 176.600 -0.004 0.000 0.982 182 E CA 0.805 57.219 56.400 0.023 0.000 0.800 182 E CB 0.404 30.128 29.700 0.039 0.000 0.756 182 E HN 0.543 nan 8.360 nan 0.000 0.449 183 R N -0.469 119.988 120.500 -0.071 0.000 2.740 183 R HA 0.553 4.893 4.340 0.000 0.000 0.273 183 R C -1.321 174.711 176.300 -0.446 0.000 0.998 183 R CA -0.781 55.180 56.100 -0.231 0.000 0.900 183 R CB 1.982 32.157 30.300 -0.210 0.000 1.223 183 R HN -0.127 nan 8.270 nan 0.000 0.466 184 V N 2.626 122.137 119.914 -0.672 0.000 2.483 184 V HA 0.270 4.390 4.120 0.000 0.000 0.297 184 V C -0.497 175.317 176.094 -0.466 0.000 1.027 184 V CA -0.879 60.998 62.300 -0.705 0.000 0.855 184 V CB 1.689 32.967 31.823 -0.909 0.000 0.995 184 V HN 0.673 nan 8.190 nan 0.000 0.424 185 H N 3.995 123.023 119.070 -0.070 0.000 2.761 185 H HA 0.343 4.899 4.556 0.000 0.000 0.284 185 H C -0.332 175.003 175.328 0.012 0.000 1.105 185 H CA -0.437 55.667 56.048 0.093 0.000 1.352 185 H CB 1.327 31.172 29.762 0.138 0.000 1.423 185 H HN 0.342 nan 8.280 nan 0.000 0.464 186 V N 5.679 125.724 119.914 0.220 0.000 2.427 186 V HA 0.090 4.210 4.120 0.000 0.000 0.268 186 V C 0.943 177.130 176.094 0.155 0.000 1.046 186 V CA -0.497 61.859 62.300 0.093 0.000 0.970 186 V CB 0.134 32.084 31.823 0.211 0.000 1.001 186 V HN 0.627 nan 8.190 nan 0.000 0.476 187 R N 3.354 123.842 120.500 -0.021 0.000 2.248 187 R HA 0.220 4.560 4.340 0.000 0.000 0.337 187 R C 0.941 177.140 176.300 -0.169 0.000 1.085 187 R CA 0.094 56.096 56.100 -0.164 0.000 0.934 187 R CB 0.408 30.423 30.300 -0.475 0.000 1.034 187 R HN 0.858 nan 8.270 nan 0.000 0.465 188 T N -1.363 113.166 114.554 -0.042 0.000 3.122 188 T HA 0.009 4.359 4.350 0.000 0.000 0.250 188 T C 0.885 175.580 174.700 -0.008 0.000 1.067 188 T CA -0.161 61.943 62.100 0.006 0.000 0.966 188 T CB -0.156 68.683 68.868 -0.049 0.000 1.002 188 T HN 0.718 nan 8.240 nan 0.000 0.542 189 Y N -0.784 119.521 120.300 0.008 0.000 2.531 189 Y HA 0.701 5.250 4.550 -0.000 0.000 0.249 189 Y C 0.419 176.313 175.900 -0.009 0.000 1.168 189 Y CA -1.433 56.663 58.100 -0.005 0.000 1.226 189 Y CB -0.088 38.368 38.460 -0.006 0.000 1.177 189 Y HN 0.103 nan 8.280 nan 0.000 0.527 190 E N 1.000 121.090 120.200 -0.183 0.000 2.318 190 E HA 0.181 4.531 4.350 0.000 0.000 0.265 190 E C 1.044 177.632 176.600 -0.021 0.000 1.069 190 E CA 0.262 56.598 56.400 -0.106 0.000 0.893 190 E CB 1.140 30.732 29.700 -0.181 0.000 1.076 190 E HN 0.253 nan 8.360 nan 0.000 0.414 191 S N 1.307 116.997 115.700 -0.017 0.000 2.603 191 S HA -0.061 4.409 4.470 0.000 0.000 0.229 191 S C -0.106 174.465 174.600 -0.048 0.000 0.972 191 S CA -0.060 58.130 58.200 -0.016 0.000 0.935 191 S CB -0.207 62.980 63.200 -0.022 0.000 0.769 191 S HN 0.436 nan 8.310 nan 0.000 0.536 192 D N 3.166 123.541 120.400 -0.043 0.000 2.793 192 D HA 0.054 4.694 4.640 0.000 0.000 0.230 192 D C 0.071 176.320 176.300 -0.085 0.000 1.139 192 D CA 0.845 54.815 54.000 -0.051 0.000 0.838 192 D CB 0.209 41.007 40.800 -0.004 0.000 1.149 192 D HN 0.454 nan 8.370 nan 0.000 0.526 193 K N 1.443 121.704 120.400 -0.231 0.000 2.436 193 K HA -0.023 4.297 4.320 0.000 0.000 0.275 193 K C 0.503 176.945 176.600 -0.263 0.000 0.999 193 K CA 0.114 56.103 56.287 -0.496 0.000 0.980 193 K CB 0.408 32.298 32.500 -1.017 0.000 0.919 193 K HN 0.673 nan 8.250 nan 0.000 0.484 194 W N -0.884 120.456 121.300 0.066 0.000 2.323 194 W HA -0.321 4.339 4.660 0.000 0.000 0.261 194 W C -0.041 176.540 176.519 0.102 0.000 1.029 194 W CA -0.725 56.664 57.345 0.074 0.000 0.499 194 W CB -1.570 27.925 29.460 0.059 0.000 2.045 194 W HN 0.467 nan 8.180 nan 0.000 1.374 195 c N 2.460 121.233 118.600 0.288 0.000 3.384 195 c HA 0.412 4.982 4.570 0.000 0.000 0.294 195 c C -0.025 174.193 174.090 0.214 0.000 1.062 195 c CA 0.147 56.635 56.329 0.264 0.000 1.325 195 c CB -1.151 41.511 42.510 0.254 0.000 1.793 195 c HN 0.328 nan 8.230 nan 0.000 0.563 196 N N 1.095 119.946 118.700 0.251 0.000 3.378 196 N HA 0.248 4.989 4.740 0.000 0.000 0.294 196 N C 0.395 176.070 175.510 0.275 0.000 1.544 196 N CA -0.560 52.612 53.050 0.204 0.000 0.872 196 N CB 0.370 38.929 38.487 0.119 0.000 1.670 196 N HN 0.042 nan 8.380 nan 0.000 0.551 197 Q N -0.348 119.532 119.800 0.133 0.000 2.124 197 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 197 Q C 0.619 176.774 176.000 0.258 0.000 0.977 197 Q CA 1.369 57.214 55.803 0.070 0.000 0.850 197 Q CB -0.531 28.150 28.738 -0.095 0.000 0.901 197 Q HN 0.551 nan 8.270 nan 0.000 0.429 198 N N 0.020 118.844 118.700 0.207 0.000 2.331 198 N HA -0.066 4.674 4.740 0.000 0.000 0.180 198 N C 0.233 175.878 175.510 0.225 0.000 1.019 198 N CA 0.462 53.631 53.050 0.198 0.000 0.881 198 N CB 0.321 38.901 38.487 0.156 0.000 0.972 198 N HN 0.101 nan 8.380 nan 0.000 0.435 199 L N -1.306 120.074 121.223 0.262 0.000 2.752 199 L HA 0.472 4.812 4.340 0.000 0.000 0.257 199 L C 0.227 177.270 176.870 0.289 0.000 0.968 199 L CA 0.226 55.223 54.840 0.261 0.000 0.953 199 L CB 1.090 43.320 42.059 0.285 0.000 1.286 199 L HN 0.213 nan 8.230 nan 0.000 0.443 200 G N 3.521 112.469 108.800 0.247 0.000 2.480 200 G HA2 -0.236 3.724 3.960 0.000 0.000 0.193 200 G HA3 -0.236 3.724 3.960 0.000 0.000 0.193 200 G C 0.773 175.803 174.900 0.217 0.000 1.004 200 G CA 0.303 45.532 45.100 0.214 0.000 0.696 200 G HN 0.901 nan 8.290 nan 0.000 0.478 201 W N 1.697 123.091 121.300 0.157 0.000 2.374 201 W HA 0.106 4.766 4.660 0.000 0.000 0.288 201 W C 1.279 177.926 176.519 0.213 0.000 1.218 201 W CA 1.511 58.968 57.345 0.186 0.000 1.245 201 W CB -0.574 28.970 29.460 0.141 0.000 1.126 201 W HN 0.433 nan 8.180 nan 0.000 0.545 202 E N 0.792 120.441 120.200 -0.918 0.000 2.077 202 E HA -0.107 4.243 4.350 0.000 0.000 0.193 202 E C 2.648 179.095 176.600 -0.255 0.000 0.989 202 E CA 1.519 57.374 56.400 -0.908 0.000 0.800 202 E CB -0.640 28.584 29.700 -0.794 0.000 0.746 202 E HN 0.422 nan 8.360 nan 0.000 0.452 203 G N 1.240 109.962 108.800 -0.128 0.000 2.402 203 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 203 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 203 G C 1.663 176.586 174.900 0.039 0.000 1.162 203 G CA 0.991 46.068 45.100 -0.039 0.000 0.777 203 G HN 0.343 nan 8.290 nan 0.000 0.539 204 S N -0.577 115.221 115.700 0.165 0.000 2.356 204 S HA -0.179 4.291 4.470 0.000 0.000 0.223 204 S C 2.054 176.879 174.600 0.375 0.000 1.032 204 S CA 1.559 59.947 58.200 0.314 0.000 1.005 204 S CB -0.650 62.842 63.200 0.487 0.000 0.867 204 S HN 0.571 nan 8.310 nan 0.000 0.449 205 W N 1.834 123.239 121.300 0.175 0.000 2.350 205 W HA -0.160 4.500 4.660 -0.000 0.000 0.289 205 W C 1.558 178.059 176.519 -0.030 0.000 1.215 205 W CA 1.903 59.326 57.345 0.131 0.000 1.236 205 W CB -0.623 28.894 29.460 0.095 0.000 1.130 205 W HN 0.443 nan 8.180 nan 0.000 0.541 206 D N -0.164 120.242 120.400 0.009 0.000 2.117 206 D HA -0.153 4.487 4.640 0.000 0.000 0.198 206 D C 2.202 178.333 176.300 -0.281 0.000 0.982 206 D CA 1.781 55.705 54.000 -0.127 0.000 0.828 206 D CB -0.011 40.734 40.800 -0.091 0.000 0.967 206 D HN 0.077 nan 8.370 nan 0.000 0.464 207 K N -0.968 119.219 120.400 -0.354 0.000 2.062 207 K HA -0.087 4.233 4.320 0.000 0.000 0.205 207 K C 2.186 178.256 176.600 -0.883 0.000 1.051 207 K CA 0.678 56.569 56.287 -0.659 0.000 0.941 207 K CB -0.188 31.804 32.500 -0.847 0.000 0.719 207 K HN 0.258 nan 8.250 nan 0.000 0.440 208 W N 1.693 122.549 121.300 -0.740 0.000 2.333 208 W HA -0.234 4.426 4.660 -0.000 0.000 0.316 208 W C 2.740 178.727 176.519 -0.886 0.000 1.215 208 W CA 1.925 58.905 57.345 -0.607 0.000 1.278 208 W CB -0.691 28.500 29.460 -0.448 0.000 1.154 208 W HN 0.205 nan 8.180 nan 0.000 0.486 209 T N -2.213 111.799 114.554 -0.904 0.000 2.788 209 T HA -0.115 4.235 4.350 0.000 0.000 0.268 209 T C 1.742 176.211 174.700 -0.385 0.000 1.044 209 T CA 1.385 62.925 62.100 -0.933 0.000 1.139 209 T CB -0.828 67.581 68.868 -0.764 0.000 0.867 209 T HN 0.121 nan 8.240 nan 0.000 0.454 210 A N 1.394 124.011 122.820 -0.339 0.000 2.016 210 A HA 0.572 4.892 4.320 0.000 0.000 0.217 210 A C 2.666 180.118 177.584 -0.220 0.000 1.162 210 A CA 1.203 53.102 52.037 -0.230 0.000 0.662 210 A CB -1.000 17.857 19.000 -0.238 0.000 0.812 210 A HN 0.680 nan 8.150 nan 0.000 0.450 211 A N -1.779 120.862 122.820 -0.298 0.000 2.016 211 A HA 0.208 4.528 4.320 0.000 0.000 0.217 211 A C 0.520 177.744 177.584 -0.599 0.000 1.162 211 A CA 0.641 52.407 52.037 -0.452 0.000 0.662 211 A CB -0.265 18.421 19.000 -0.524 0.000 0.812 211 A HN 0.503 nan 8.150 nan 0.000 0.450 212 Y N -0.691 119.710 120.300 0.168 0.000 2.584 212 Y HA 0.289 4.839 4.550 0.000 0.000 0.358 212 Y C -1.877 174.186 175.900 0.271 0.000 1.028 212 Y CA -2.245 56.018 58.100 0.272 0.000 1.148 212 Y CB 0.836 39.558 38.460 0.436 0.000 1.126 212 Y HN 0.182 nan 8.280 nan 0.000 0.658 213 P HA -0.159 nan 4.420 nan 0.000 0.220 213 P C 1.187 178.601 177.300 0.191 0.000 1.148 213 P CA 1.384 64.584 63.100 0.167 0.000 0.803 213 P CB 0.420 32.168 31.700 0.079 0.000 0.782 214 A N -1.094 121.846 122.820 0.200 0.000 2.238 214 A HA 0.153 4.473 4.320 0.000 0.000 0.208 214 A C 0.828 178.512 177.584 0.168 0.000 1.177 214 A CA 0.590 52.726 52.037 0.164 0.000 0.804 214 A CB -0.650 18.435 19.000 0.142 0.000 0.823 214 A HN 0.128 nan 8.150 nan 0.000 0.482 215 T N 1.300 115.983 114.554 0.215 0.000 2.824 215 T HA 0.416 4.766 4.350 0.000 0.000 0.282 215 T C -0.232 174.516 174.700 0.082 0.000 0.993 215 T CA -0.725 61.432 62.100 0.094 0.000 0.967 215 T CB 1.011 69.876 68.868 -0.006 0.000 0.960 215 T HN 0.237 nan 8.240 nan 0.000 0.441 216 R N 1.930 122.443 120.500 0.022 0.000 2.594 216 R HA 0.405 4.745 4.340 0.000 0.000 0.272 216 R C -0.902 175.366 176.300 -0.054 0.000 1.074 216 R CA -0.157 55.998 56.100 0.093 0.000 1.105 216 R CB 0.061 30.450 30.300 0.149 0.000 1.008 216 R HN 0.523 nan 8.270 nan 0.000 0.472 217 F N 1.729 121.723 119.950 0.073 0.000 2.507 217 F HA 0.295 4.822 4.527 -0.000 0.000 0.328 217 F C -0.483 175.489 175.800 0.286 0.000 1.136 217 F CA -0.779 57.272 58.000 0.085 0.000 0.930 217 F CB 1.259 40.095 39.000 -0.273 0.000 1.166 217 F HN 0.283 nan 8.300 nan 0.000 0.436 218 Y N 2.802 123.305 120.300 0.339 0.000 2.328 218 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 218 Y C 0.011 176.257 175.900 0.576 0.000 1.008 218 Y CA -1.146 57.180 58.100 0.378 0.000 1.129 218 Y CB 1.537 40.214 38.460 0.361 0.000 1.185 218 Y HN 0.322 nan 8.280 nan 0.000 0.476 219 V N 4.316 124.543 119.914 0.522 0.000 2.508 219 V HA 0.610 4.730 4.120 0.000 0.000 0.281 219 V C 0.338 176.600 176.094 0.280 0.000 1.041 219 V CA -0.138 62.315 62.300 0.254 0.000 1.016 219 V CB 0.224 31.901 31.823 -0.244 0.000 0.984 219 V HN 0.884 nan 8.190 nan 0.000 0.478 220 G N 7.263 116.239 108.800 0.293 0.000 2.335 220 G HA2 0.608 4.568 3.960 0.000 0.000 0.314 220 G HA3 0.608 4.568 3.960 0.000 0.000 0.314 220 G C -0.971 174.156 174.900 0.379 0.000 1.129 220 G CA -0.607 44.709 45.100 0.360 0.000 0.912 220 G HN 0.799 nan 8.290 nan 0.000 0.443 221 L N 0.988 122.405 121.223 0.324 0.000 2.323 221 L HA 0.584 4.924 4.340 0.000 0.000 0.265 221 L C 0.379 177.235 176.870 -0.023 0.000 1.012 221 L CA -0.994 53.970 54.840 0.208 0.000 0.820 221 L CB 2.609 44.776 42.059 0.181 0.000 1.334 221 L HN 0.444 nan 8.230 nan 0.000 0.427 222 T N 0.118 114.569 114.554 -0.173 0.000 2.882 222 T HA 0.514 4.864 4.350 0.000 0.000 0.287 222 T C 0.529 175.107 174.700 -0.203 0.000 0.992 222 T CA -0.026 61.877 62.100 -0.328 0.000 1.076 222 T CB 1.442 70.095 68.868 -0.357 0.000 0.961 222 T HN 0.707 nan 8.240 nan 0.000 0.490 223 A N 3.213 125.959 122.820 -0.125 0.000 2.387 223 A HA 0.274 4.594 4.320 0.000 0.000 0.234 223 A C 0.571 178.098 177.584 -0.095 0.000 1.253 223 A CA -0.227 51.742 52.037 -0.113 0.000 0.894 223 A CB -0.119 18.980 19.000 0.165 0.000 0.963 223 A HN 0.760 nan 8.150 nan 0.000 0.508 224 D N 0.885 121.094 120.400 -0.318 0.000 2.339 224 D HA 0.186 4.826 4.640 0.000 0.000 0.241 224 D C 0.553 176.485 176.300 -0.614 0.000 1.183 224 D CA -0.137 53.542 54.000 -0.535 0.000 0.859 224 D CB 0.861 41.036 40.800 -1.042 0.000 1.067 224 D HN 0.429 nan 8.370 nan 0.000 0.484 225 D N 2.635 122.533 120.400 -0.838 0.000 2.371 225 D HA -0.118 4.522 4.640 0.000 0.000 0.221 225 D C 0.881 176.637 176.300 -0.907 0.000 0.986 225 D CA 0.771 53.804 54.000 -1.611 0.000 0.899 225 D CB 0.315 40.263 40.800 -1.420 0.000 0.902 225 D HN 0.174 nan 8.370 nan 0.000 0.530 226 K N 0.081 120.170 120.400 -0.518 0.000 2.379 226 K HA 0.099 4.419 4.320 0.000 0.000 0.194 226 K C 0.706 177.117 176.600 -0.315 0.000 1.031 226 K CA -0.039 56.040 56.287 -0.347 0.000 1.037 226 K CB 0.327 32.691 32.500 -0.226 0.000 0.824 226 K HN 0.112 nan 8.250 nan 0.000 0.516 227 S N 0.483 116.026 115.700 -0.262 0.000 2.562 227 S HA 0.007 4.477 4.470 0.000 0.000 0.281 227 S C 0.847 175.393 174.600 -0.090 0.000 1.333 227 S CA -0.189 57.928 58.200 -0.138 0.000 1.052 227 S CB 0.480 63.642 63.200 -0.064 0.000 0.884 227 S HN 0.283 nan 8.310 nan 0.000 0.506 228 H N 2.107 121.212 119.070 0.059 0.000 2.547 228 H HA 0.076 4.632 4.556 -0.000 0.000 0.272 228 H C 1.507 176.906 175.328 0.118 0.000 0.989 228 H CA 0.732 56.833 56.048 0.088 0.000 1.214 228 H CB 0.307 30.102 29.762 0.055 0.000 1.389 228 H HN 0.457 nan 8.280 nan 0.000 0.577 229 Q N -1.005 118.918 119.800 0.205 0.000 2.392 229 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 229 Q C -0.287 175.812 176.000 0.165 0.000 0.917 229 Q CA -0.152 55.753 55.803 0.171 0.000 0.939 229 Q CB 0.031 28.867 28.738 0.164 0.000 1.063 229 Q HN 0.432 nan 8.270 nan 0.000 0.516 230 W N 0.640 121.926 121.300 -0.024 0.000 2.257 230 W HA 0.197 4.857 4.660 0.000 0.000 0.337 230 W C -0.291 176.240 176.519 0.020 0.000 1.321 230 W CA -0.203 57.103 57.345 -0.064 0.000 1.267 230 W CB 0.495 29.886 29.460 -0.116 0.000 1.187 230 W HN -0.178 nan 8.180 nan 0.000 0.565 231 V N 8.245 127.818 119.914 -0.568 0.000 2.378 231 V HA 0.220 4.340 4.120 0.000 0.000 0.288 231 V C -0.277 175.294 176.094 -0.871 0.000 1.016 231 V CA -0.914 61.107 62.300 -0.465 0.000 0.840 231 V CB 0.372 32.057 31.823 -0.231 0.000 0.994 231 V HN 0.562 nan 8.190 nan 0.000 0.431 232 H N 9.088 127.648 119.070 -0.849 0.000 3.115 232 H HA 0.127 4.683 4.556 0.000 0.000 0.324 232 H C -1.836 173.318 175.328 -0.290 0.000 1.007 232 H CA -0.225 55.432 56.048 -0.651 0.000 1.385 232 H CB 1.219 30.907 29.762 -0.124 0.000 1.351 232 H HN 0.497 nan 8.280 nan 0.000 0.592 233 P HA -0.220 nan 4.420 nan 0.000 0.217 233 P C 0.999 178.149 177.300 -0.251 0.000 1.148 233 P CA 2.088 65.022 63.100 -0.277 0.000 0.834 233 P CB 0.205 31.783 31.700 -0.203 0.000 0.783 234 K N -0.791 119.411 120.400 -0.330 0.000 2.009 234 K HA -0.134 4.186 4.320 0.000 0.000 0.210 234 K C 1.806 178.374 176.600 -0.053 0.000 1.049 234 K CA 1.423 57.625 56.287 -0.141 0.000 0.929 234 K CB -0.569 31.953 32.500 0.036 0.000 0.714 234 K HN 0.124 nan 8.250 nan 0.000 0.440 235 N N 0.642 119.342 118.700 -0.001 0.000 2.453 235 N HA -0.096 4.644 4.740 0.000 0.000 0.183 235 N C 1.702 177.211 175.510 -0.001 0.000 1.041 235 N CA 0.662 53.738 53.050 0.043 0.000 0.900 235 N CB -0.022 38.495 38.487 0.051 0.000 0.961 235 N HN -0.006 nan 8.380 nan 0.000 0.443 236 V N 0.362 120.228 119.914 -0.080 0.000 2.283 236 V HA -0.213 3.907 4.120 0.000 0.000 0.243 236 V C 2.022 178.021 176.094 -0.158 0.000 1.039 236 V CA 1.188 63.432 62.300 -0.094 0.000 1.016 236 V CB -0.821 30.974 31.823 -0.046 0.000 0.650 236 V HN 0.209 nan 8.190 nan 0.000 0.449 237 Y N -0.385 119.584 120.300 -0.552 0.000 2.151 237 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 237 Y C 2.375 178.185 175.900 -0.150 0.000 1.166 237 Y CA 2.243 59.971 58.100 -0.620 0.000 1.163 237 Y CB -0.255 37.664 38.460 -0.901 0.000 0.974 237 Y HN 0.291 nan 8.280 nan 0.000 0.511 238 Y N -0.804 119.407 120.300 -0.149 0.000 2.476 238 Y HA 0.210 4.760 4.550 0.000 0.000 0.283 238 Y C 2.118 177.951 175.900 -0.111 0.000 1.109 238 Y CA 0.789 58.818 58.100 -0.118 0.000 1.246 238 Y CB 0.197 38.671 38.460 0.024 0.000 1.068 238 Y HN 0.173 nan 8.280 nan 0.000 0.552 239 G N -2.258 106.561 108.800 0.032 0.000 2.798 239 G HA2 0.033 3.993 3.960 0.000 0.000 0.202 239 G HA3 0.033 3.993 3.960 0.000 0.000 0.202 239 G C 1.316 176.260 174.900 0.073 0.000 1.149 239 G CA 0.615 45.740 45.100 0.042 0.000 0.713 239 G HN 0.057 nan 8.290 nan 0.000 0.749 240 V N 2.028 121.979 119.914 0.061 0.000 2.283 240 V HA 0.027 4.147 4.120 0.000 0.000 0.243 240 V C 3.284 179.391 176.094 0.021 0.000 1.039 240 V CA 2.356 64.703 62.300 0.077 0.000 1.016 240 V CB -0.735 30.995 31.823 -0.154 0.000 0.650 240 V HN 0.417 nan 8.190 nan 0.000 0.449 241 A N 0.533 123.315 122.820 -0.063 0.000 1.898 241 A HA -0.065 4.255 4.320 0.000 0.000 0.216 241 A C 0.517 177.986 177.584 -0.192 0.000 1.181 241 A CA 1.837 53.806 52.037 -0.113 0.000 0.620 241 A CB -1.848 17.112 19.000 -0.067 0.000 0.819 241 A HN 0.535 nan 8.150 nan 0.000 0.442 242 P HA -0.119 nan 4.420 nan 0.000 0.215 242 P C 1.714 178.933 177.300 -0.136 0.000 1.157 242 P CA 1.288 64.274 63.100 -0.189 0.000 0.868 242 P CB -0.154 31.420 31.700 -0.211 0.000 0.788 243 V N 0.196 120.062 119.914 -0.081 0.000 2.287 243 V HA -0.287 3.833 4.120 0.000 0.000 0.248 243 V C 2.444 178.505 176.094 -0.055 0.000 1.053 243 V CA 2.476 64.736 62.300 -0.066 0.000 1.027 243 V CB -1.660 30.130 31.823 -0.055 0.000 0.646 243 V HN 0.106 nan 8.190 nan 0.000 0.447 244 A N -1.426 121.341 122.820 -0.087 0.000 2.015 244 A HA -0.217 4.103 4.320 0.000 0.000 0.219 244 A C 2.047 179.703 177.584 0.121 0.000 1.163 244 A CA 1.428 53.410 52.037 -0.092 0.000 0.646 244 A CB -0.380 18.428 19.000 -0.320 0.000 0.806 244 A HN 0.640 nan 8.150 nan 0.000 0.448 245 Q N -0.580 119.085 119.800 -0.225 0.000 2.444 245 Q HA 0.026 4.366 4.340 0.000 0.000 0.206 245 Q C 1.515 177.478 176.000 -0.062 0.000 0.948 245 Q CA 0.366 55.968 55.803 -0.335 0.000 0.946 245 Q CB 0.060 28.494 28.738 -0.506 0.000 1.027 245 Q HN 0.630 nan 8.270 nan 0.000 0.513 246 K N 0.435 120.841 120.400 0.010 0.000 2.057 246 K HA -0.075 4.245 4.320 0.000 0.000 0.207 246 K C 0.311 176.963 176.600 0.087 0.000 1.049 246 K CA 0.842 57.151 56.287 0.036 0.000 0.931 246 K CB 0.165 32.685 32.500 0.034 0.000 0.714 246 K HN -0.042 nan 8.250 nan 0.000 0.440 247 K N 1.669 122.177 120.400 0.180 0.000 2.249 247 K HA 0.013 4.333 4.320 0.000 0.000 0.280 247 K C 0.284 176.991 176.600 0.178 0.000 1.033 247 K CA 0.104 56.489 56.287 0.162 0.000 0.946 247 K CB 0.960 33.562 32.500 0.169 0.000 1.005 247 K HN -0.002 nan 8.250 nan 0.000 0.469 248 D N 1.247 121.720 120.400 0.121 0.000 2.182 248 D HA -0.160 4.480 4.640 0.000 0.000 0.201 248 D C 0.834 177.239 176.300 0.174 0.000 0.986 248 D CA 1.333 55.409 54.000 0.126 0.000 0.847 248 D CB 0.089 40.941 40.800 0.086 0.000 0.942 248 D HN 0.541 nan 8.370 nan 0.000 0.467 249 N N -0.117 118.698 118.700 0.192 0.000 2.378 249 N HA -0.098 4.642 4.740 0.000 0.000 0.243 249 N C -0.329 175.368 175.510 0.311 0.000 1.137 249 N CA -0.497 52.695 53.050 0.236 0.000 0.862 249 N CB -1.072 37.571 38.487 0.260 0.000 1.116 249 N HN 0.155 nan 8.380 nan 0.000 0.499 250 Y N 0.566 120.999 120.300 0.223 0.000 2.465 250 Y HA 0.440 4.990 4.550 -0.000 0.000 0.331 250 Y C 1.311 177.285 175.900 0.124 0.000 1.102 250 Y CA 0.226 58.488 58.100 0.271 0.000 1.358 250 Y CB 0.892 39.512 38.460 0.267 0.000 1.213 250 Y HN 0.146 nan 8.280 nan 0.000 0.525 251 G N 2.647 111.057 108.800 -0.650 0.000 2.781 251 G HA2 0.471 4.431 3.960 0.000 0.000 0.208 251 G HA3 0.471 4.431 3.960 0.000 0.000 0.208 251 G C 0.314 174.370 174.900 -1.406 0.000 1.099 251 G CA 0.328 44.978 45.100 -0.749 0.000 0.776 251 G HN 1.267 nan 8.290 nan 0.000 0.532 252 G N -0.630 106.993 108.800 -1.962 0.000 2.356 252 G HA2 0.279 4.239 3.960 0.000 0.000 0.266 252 G HA3 0.279 4.239 3.960 0.000 0.000 0.266 252 G C -1.875 172.742 174.900 -0.472 0.000 1.312 252 G CA -0.795 43.609 45.100 -1.160 0.000 0.922 252 G HN 0.277 nan 8.290 nan 0.000 0.480 253 I N 1.391 122.011 120.570 0.083 0.000 2.465 253 I HA 0.546 4.716 4.170 0.000 0.000 0.291 253 I C 0.124 176.518 176.117 0.462 0.000 1.014 253 I CA -0.753 60.727 61.300 0.299 0.000 1.093 253 I CB 1.987 40.127 38.000 0.233 0.000 1.267 253 I HN 0.586 nan 8.210 nan 0.000 0.431 254 M N 7.552 127.420 119.600 0.447 0.000 2.404 254 M HA 0.560 5.040 4.480 0.000 0.000 0.338 254 M C -1.968 174.514 176.300 0.304 0.000 1.150 254 M CA -0.480 55.025 55.300 0.342 0.000 1.016 254 M CB 1.626 34.398 32.600 0.287 0.000 1.672 254 M HN 0.496 nan 8.290 nan 0.000 0.448 255 L N 4.751 126.135 121.223 0.268 0.000 2.376 255 L HA 0.428 4.768 4.340 0.000 0.000 0.275 255 L C -1.290 175.715 176.870 0.225 0.000 0.987 255 L CA -0.586 54.406 54.840 0.254 0.000 0.828 255 L CB 2.054 44.282 42.059 0.281 0.000 1.249 255 L HN 0.734 nan 8.230 nan 0.000 0.409 256 W N 6.214 127.484 121.300 -0.050 0.000 2.308 256 W HA 0.324 4.984 4.660 -0.000 0.000 0.311 256 W C -0.988 175.541 176.519 0.018 0.000 1.088 256 W CA -0.119 57.182 57.345 -0.073 0.000 1.309 256 W CB 1.300 30.555 29.460 -0.340 0.000 1.229 256 W HN 0.710 nan 8.180 nan 0.000 0.427 257 D N 3.264 123.691 120.400 0.045 0.000 2.921 257 D HA 0.188 4.828 4.640 0.000 0.000 0.329 257 D C 0.762 177.027 176.300 -0.058 0.000 1.293 257 D CA -0.567 53.275 54.000 -0.264 0.000 0.964 257 D CB 0.614 40.825 40.800 -0.982 0.000 1.435 257 D HN 0.168 nan 8.370 nan 0.000 0.548 258 R N -0.858 119.570 120.500 -0.120 0.000 2.120 258 R HA -0.095 4.245 4.340 0.000 0.000 0.234 258 R C 2.082 178.400 176.300 0.030 0.000 1.123 258 R CA 1.565 57.657 56.100 -0.012 0.000 0.975 258 R CB -1.393 28.943 30.300 0.061 0.000 0.866 258 R HN 0.543 nan 8.270 nan 0.000 0.446 259 Y N -0.320 119.874 120.300 -0.177 0.000 2.114 259 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 259 Y C 1.406 177.161 175.900 -0.242 0.000 1.143 259 Y CA 2.081 60.017 58.100 -0.273 0.000 1.135 259 Y CB -0.378 37.782 38.460 -0.500 0.000 0.980 259 Y HN 0.067 nan 8.280 nan 0.000 0.499 260 F N -0.023 119.983 119.950 0.093 0.000 2.558 260 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 260 F C 2.074 177.872 175.800 -0.002 0.000 1.119 260 F CA 1.311 59.326 58.000 0.025 0.000 1.451 260 F CB -0.578 38.489 39.000 0.112 0.000 1.091 260 F HN 0.115 nan 8.300 nan 0.000 0.563 261 D N 0.213 120.730 120.400 0.195 0.000 2.149 261 D HA -0.110 4.530 4.640 0.000 0.000 0.201 261 D C 2.101 178.473 176.300 0.121 0.000 0.972 261 D CA 1.047 55.175 54.000 0.212 0.000 0.835 261 D CB 0.060 41.034 40.800 0.289 0.000 0.966 261 D HN -0.046 nan 8.370 nan 0.000 0.476 262 K N 0.117 120.531 120.400 0.024 0.000 2.209 262 K HA -0.105 4.215 4.320 0.000 0.000 0.204 262 K C 2.078 178.631 176.600 -0.078 0.000 1.048 262 K CA 0.720 56.983 56.287 -0.039 0.000 0.940 262 K CB -0.036 32.399 32.500 -0.107 0.000 0.729 262 K HN 0.426 nan 8.250 nan 0.000 0.451 263 Q N -0.790 118.942 119.800 -0.113 0.000 2.172 263 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 263 Q C 1.447 177.444 176.000 -0.005 0.000 0.964 263 Q CA 1.261 57.011 55.803 -0.089 0.000 0.855 263 Q CB 0.251 28.938 28.738 -0.084 0.000 0.918 263 Q HN 0.141 nan 8.270 nan 0.000 0.444 264 T N -0.595 113.993 114.554 0.058 0.000 3.144 264 T HA 0.067 4.417 4.350 0.000 0.000 0.290 264 T C -0.279 174.521 174.700 0.167 0.000 0.966 264 T CA -0.262 61.899 62.100 0.102 0.000 0.907 264 T CB 0.078 69.008 68.868 0.104 0.000 1.152 264 T HN 0.170 nan 8.240 nan 0.000 0.532 265 N N 1.497 120.279 118.700 0.137 0.000 2.698 265 N HA -0.209 4.531 4.740 0.000 0.000 0.258 265 N C 0.137 175.763 175.510 0.192 0.000 0.978 265 N CA 0.614 53.740 53.050 0.128 0.000 0.777 265 N CB -1.266 37.260 38.487 0.064 0.000 0.907 265 N HN 0.543 nan 8.380 nan 0.000 0.543 266 Y N 1.269 121.649 120.300 0.133 0.000 2.145 266 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 266 Y C 2.468 178.414 175.900 0.078 0.000 1.145 266 Y CA 2.150 60.350 58.100 0.167 0.000 1.148 266 Y CB -0.451 38.157 38.460 0.247 0.000 0.981 266 Y HN 0.434 nan 8.280 nan 0.000 0.507 267 S N -1.454 114.307 115.700 0.102 0.000 2.383 267 S HA -0.226 4.244 4.470 0.000 0.000 0.229 267 S C 2.238 176.696 174.600 -0.236 0.000 1.030 267 S CA 1.353 59.509 58.200 -0.073 0.000 1.002 267 S CB -1.015 62.174 63.200 -0.018 0.000 0.829 267 S HN 0.420 nan 8.310 nan 0.000 0.467 268 S N 2.398 117.992 115.700 -0.176 0.000 2.378 268 S HA -0.102 4.368 4.470 0.000 0.000 0.229 268 S C 1.797 176.242 174.600 -0.259 0.000 1.052 268 S CA 1.999 60.077 58.200 -0.203 0.000 1.084 268 S CB -0.672 62.485 63.200 -0.070 0.000 0.950 268 S HN 0.564 nan 8.310 nan 0.000 0.440 269 L N 0.462 121.556 121.223 -0.215 0.000 2.095 269 L HA -0.003 4.337 4.340 0.000 0.000 0.204 269 L C 2.138 178.555 176.870 -0.756 0.000 1.080 269 L CA 0.546 55.215 54.840 -0.285 0.000 0.759 269 L CB -0.462 41.518 42.059 -0.132 0.000 0.914 269 L HN 0.269 nan 8.230 nan 0.000 0.439 270 I N 0.981 121.196 120.570 -0.592 0.000 2.394 270 I HA -0.240 3.930 4.170 0.000 0.000 0.251 270 I C 2.609 178.475 176.117 -0.418 0.000 1.136 270 I CA 1.426 62.426 61.300 -0.500 0.000 1.425 270 I CB -1.031 36.736 38.000 -0.388 0.000 1.079 270 I HN 0.450 nan 8.210 nan 0.000 0.425 271 K N 0.622 120.753 120.400 -0.448 0.000 2.147 271 K HA -0.215 4.105 4.320 0.000 0.000 0.205 271 K C 1.978 178.365 176.600 -0.355 0.000 1.049 271 K CA 1.576 57.636 56.287 -0.377 0.000 0.936 271 K CB -0.613 31.604 32.500 -0.472 0.000 0.722 271 K HN 0.192 nan 8.250 nan 0.000 0.446 272 Y N 0.458 120.562 120.300 -0.327 0.000 2.439 272 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 272 Y C 1.451 177.342 175.900 -0.015 0.000 1.130 272 Y CA 0.792 58.768 58.100 -0.207 0.000 1.254 272 Y CB -0.409 37.898 38.460 -0.254 0.000 1.000 272 Y HN 0.107 nan 8.280 nan 0.000 0.554 273 Y N -0.936 119.462 120.300 0.164 0.000 2.500 273 Y HA 0.429 4.979 4.550 -0.000 0.000 0.270 273 Y C 1.648 177.596 175.900 0.080 0.000 1.134 273 Y CA -0.508 57.667 58.100 0.125 0.000 1.293 273 Y CB -0.097 38.426 38.460 0.105 0.000 1.063 273 Y HN -0.024 nan 8.280 nan 0.000 0.534 274 A N 0.000 122.933 122.820 0.188 0.000 2.254 274 A HA 0.000 4.320 4.320 0.000 0.000 0.244 274 A CA 0.000 52.164 52.037 0.212 0.000 0.836 274 A CB 0.000 19.086 19.000 0.144 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486