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 1a8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQKSVKISDD ISITQLSDKV YTYVSLAEIE GWGMVPSNGM IVINNHQAAL DATA SEQUENCE LDTPINDAQT EMLVNWVTDS LHAKVTTFIP NHWHGDCIGG LGYLQRKGVQ DATA SEQUENCE SYANQMTIDL AKEKGLPVPE HGFTDSLTVS LDGMPLQCYY LGGGHATDNI DATA SEQUENCE VVWLPTENIL FGGCMLKDNQ TTSIGNISDA DVTAWPKTLD KVKAKFPSAR DATA SEQUENCE YVVPGHGNYG GTELIEHTKQ IVNQYIESTS 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 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 Q N 0.727 120.569 119.800 0.070 0.000 2.313 2 Q HA 0.381 4.724 4.340 0.004 0.000 0.260 2 Q C -0.533 175.508 176.000 0.069 0.000 0.972 2 Q CA -0.770 55.079 55.803 0.076 0.000 0.886 2 Q CB 2.422 31.226 28.738 0.109 0.000 1.373 2 Q HN 1.239 nan 8.270 nan 0.000 0.416 3 K N 1.183 121.615 120.400 0.053 0.000 2.502 3 K HA -0.081 4.241 4.320 0.004 0.000 0.268 3 K C -0.589 176.051 176.600 0.066 0.000 1.025 3 K CA 0.960 57.282 56.287 0.058 0.000 1.139 3 K CB 0.169 32.712 32.500 0.072 0.000 0.810 3 K HN 0.625 nan 8.250 nan 0.000 0.483 4 S N 4.036 119.765 115.700 0.049 0.000 2.667 4 S HA 0.495 4.968 4.470 0.004 0.000 0.304 4 S C -0.665 173.943 174.600 0.015 0.000 1.135 4 S CA -0.589 57.632 58.200 0.035 0.000 1.125 4 S CB 0.673 63.888 63.200 0.025 0.000 0.996 4 S HN 0.691 nan 8.310 nan 0.000 0.474 5 V N 4.524 124.437 119.914 -0.003 0.000 2.547 5 V HA 0.571 4.693 4.120 0.004 0.000 0.299 5 V C -0.442 175.573 176.094 -0.131 0.000 1.040 5 V CA -0.980 61.295 62.300 -0.043 0.000 0.913 5 V CB 1.580 33.392 31.823 -0.019 0.000 0.992 5 V HN 0.760 nan 8.190 nan 0.000 0.449 6 K N 3.229 123.556 120.400 -0.121 0.000 2.293 6 K HA 0.558 4.881 4.320 0.004 0.000 0.267 6 K C 0.366 176.841 176.600 -0.208 0.000 1.010 6 K CA -0.259 55.939 56.287 -0.148 0.000 0.875 6 K CB 1.693 34.144 32.500 -0.081 0.000 1.106 6 K HN 0.514 nan 8.250 nan 0.000 0.450 7 I N 0.050 120.426 120.570 -0.322 0.000 2.333 7 I HA -0.173 3.999 4.170 0.004 0.000 0.246 7 I C 1.395 177.410 176.117 -0.170 0.000 1.106 7 I CA 1.011 62.093 61.300 -0.364 0.000 1.411 7 I CB 0.260 37.928 38.000 -0.553 0.000 1.082 7 I HN 0.633 nan 8.210 nan 0.000 0.420 8 S N -0.928 114.688 115.700 -0.140 0.000 4.400 8 S HA 0.191 4.664 4.470 0.004 0.000 0.209 8 S C 0.528 175.090 174.600 -0.064 0.000 1.056 8 S CA -0.235 57.916 58.200 -0.082 0.000 1.814 8 S CB 0.257 63.408 63.200 -0.081 0.000 0.808 8 S HN 0.182 nan 8.310 nan 0.000 0.749 9 D N 0.174 120.545 120.400 -0.048 0.000 2.680 9 D HA 0.098 4.741 4.640 0.004 0.000 0.295 9 D C -0.195 176.087 176.300 -0.030 0.000 1.097 9 D CA 0.297 54.276 54.000 -0.034 0.000 0.952 9 D CB -0.264 40.524 40.800 -0.020 0.000 1.491 9 D HN 0.620 nan 8.370 nan 0.000 0.486 10 D N 1.457 121.842 120.400 -0.026 0.000 2.538 10 D HA 0.133 4.776 4.640 0.004 0.000 0.234 10 D C 0.243 176.533 176.300 -0.018 0.000 1.191 10 D CA -0.073 53.919 54.000 -0.014 0.000 0.828 10 D CB -0.383 40.415 40.800 -0.003 0.000 0.981 10 D HN 0.273 nan 8.370 nan 0.000 0.490 11 I N -0.841 119.703 120.570 -0.043 0.000 2.599 11 I HA 0.183 4.356 4.170 0.004 0.000 0.285 11 I C -0.947 175.107 176.117 -0.104 0.000 1.168 11 I CA -0.654 60.611 61.300 -0.058 0.000 1.060 11 I CB 1.932 39.866 38.000 -0.109 0.000 1.249 11 I HN -0.176 nan 8.210 nan 0.000 0.442 12 S N 6.157 121.824 115.700 -0.055 0.000 2.503 12 S HA 0.752 5.225 4.470 0.004 0.000 0.301 12 S C -0.476 174.087 174.600 -0.062 0.000 1.087 12 S CA -0.546 57.605 58.200 -0.081 0.000 1.042 12 S CB 1.339 64.529 63.200 -0.018 0.000 1.043 12 S HN 0.367 nan 8.310 nan 0.000 0.489 13 I N 2.303 122.776 120.570 -0.163 0.000 2.750 13 I HA 0.525 4.698 4.170 0.004 0.000 0.308 13 I C 0.139 176.276 176.117 0.034 0.000 1.016 13 I CA -0.555 60.697 61.300 -0.079 0.000 1.098 13 I CB 1.796 39.598 38.000 -0.330 0.000 1.279 13 I HN 0.474 nan 8.210 nan 0.000 0.454 14 T N 3.332 117.956 114.554 0.116 0.000 3.170 14 T HA 0.160 4.513 4.350 0.004 0.000 0.315 14 T C -0.501 174.243 174.700 0.074 0.000 0.967 14 T CA -0.424 61.746 62.100 0.117 0.000 1.024 14 T CB 0.930 69.897 68.868 0.166 0.000 1.018 14 T HN 0.553 nan 8.240 nan 0.000 0.449 15 Q N 4.466 124.296 119.800 0.051 0.000 2.344 15 Q HA 0.312 4.655 4.340 0.004 0.000 0.253 15 Q C 0.676 176.474 176.000 -0.336 0.000 1.050 15 Q CA -0.226 55.445 55.803 -0.220 0.000 0.912 15 Q CB 0.329 28.907 28.738 -0.266 0.000 1.258 15 Q HN 0.692 nan 8.270 nan 0.000 0.443 16 L N 1.794 122.731 121.223 -0.476 0.000 2.567 16 L HA 0.222 4.565 4.340 0.004 0.000 0.225 16 L C 0.457 177.029 176.870 -0.497 0.000 1.119 16 L CA -0.118 54.362 54.840 -0.601 0.000 0.871 16 L CB -0.264 41.213 42.059 -0.971 0.000 1.036 16 L HN 0.558 nan 8.230 nan 0.000 0.459 17 S N -2.300 113.117 115.700 -0.471 0.000 2.655 17 S HA 0.158 4.630 4.470 0.004 0.000 0.266 17 S C -0.092 174.283 174.600 -0.376 0.000 1.149 17 S CA -0.290 57.704 58.200 -0.342 0.000 0.818 17 S CB 1.168 64.212 63.200 -0.260 0.000 1.130 17 S HN 0.081 nan 8.310 nan 0.000 0.476 18 D N 0.600 120.861 120.400 -0.231 0.000 2.178 18 D HA -0.046 4.596 4.640 0.004 0.000 0.201 18 D C 0.831 177.051 176.300 -0.134 0.000 0.980 18 D CA 1.228 55.130 54.000 -0.164 0.000 0.842 18 D CB -0.214 40.522 40.800 -0.105 0.000 0.948 18 D HN 0.593 nan 8.370 nan 0.000 0.472 19 K N -0.453 119.859 120.400 -0.147 0.000 2.506 19 K HA 0.353 4.676 4.320 0.004 0.000 0.204 19 K C -1.120 175.434 176.600 -0.075 0.000 1.045 19 K CA -0.160 56.079 56.287 -0.080 0.000 1.074 19 K CB 2.007 34.454 32.500 -0.088 0.000 0.842 19 K HN -0.053 nan 8.250 nan 0.000 0.514 20 V N 1.394 121.189 119.914 -0.198 0.000 2.697 20 V HA 0.333 4.456 4.120 0.004 0.000 0.300 20 V C -1.444 174.470 176.094 -0.299 0.000 1.115 20 V CA -1.041 61.165 62.300 -0.157 0.000 0.912 20 V CB 0.932 32.627 31.823 -0.213 0.000 1.024 20 V HN 0.057 nan 8.190 nan 0.000 0.431 21 Y N 1.243 121.494 120.300 -0.082 0.000 2.562 21 Y HA 0.825 5.378 4.550 0.004 0.000 0.343 21 Y C 0.561 176.427 175.900 -0.056 0.000 1.025 21 Y CA -0.920 57.154 58.100 -0.043 0.000 1.082 21 Y CB 2.502 41.016 38.460 0.090 0.000 1.264 21 Y HN 0.553 nan 8.280 nan 0.000 0.478 22 T N 2.272 116.882 114.554 0.092 0.000 2.861 22 T HA 0.527 4.879 4.350 0.004 0.000 0.287 22 T C -1.418 173.345 174.700 0.104 0.000 1.003 22 T CA -0.788 61.317 62.100 0.009 0.000 0.977 22 T CB 0.719 69.525 68.868 -0.103 0.000 0.996 22 T HN 0.500 nan 8.240 nan 0.000 0.448 23 Y N 0.458 120.737 120.300 -0.035 0.000 2.633 23 Y HA 0.857 5.410 4.550 0.005 0.000 0.339 23 Y C -0.780 175.105 175.900 -0.024 0.000 1.045 23 Y CA -1.799 56.273 58.100 -0.048 0.000 1.098 23 Y CB 0.892 39.294 38.460 -0.097 0.000 1.296 23 Y HN 0.487 nan 8.280 nan 0.000 0.494 24 V N 0.071 119.974 119.914 -0.019 0.000 2.531 24 V HA 0.767 4.890 4.120 0.004 0.000 0.301 24 V C -0.827 175.337 176.094 0.117 0.000 1.034 24 V CA -0.557 61.709 62.300 -0.058 0.000 0.865 24 V CB 0.958 32.772 31.823 -0.016 0.000 0.995 24 V HN 1.101 nan 8.190 nan 0.000 0.424 25 S N 6.180 121.961 115.700 0.135 0.000 2.520 25 S HA 0.747 5.219 4.470 0.004 0.000 0.324 25 S C -0.460 174.180 174.600 0.068 0.000 1.069 25 S CA -0.739 57.545 58.200 0.141 0.000 1.121 25 S CB 0.629 63.952 63.200 0.204 0.000 0.971 25 S HN 0.850 nan 8.310 nan 0.000 0.463 26 L N 2.966 124.217 121.223 0.047 0.000 2.331 26 L HA 0.819 5.162 4.340 0.004 0.000 0.278 26 L C 0.432 177.325 176.870 0.040 0.000 1.106 26 L CA -0.305 54.559 54.840 0.042 0.000 0.824 26 L CB 0.519 42.597 42.059 0.033 0.000 1.142 26 L HN 0.879 nan 8.230 nan 0.000 0.443 27 A N 2.545 125.393 122.820 0.047 0.000 2.568 27 A HA 0.574 4.896 4.320 0.004 0.000 0.291 27 A C -1.301 176.317 177.584 0.057 0.000 1.159 27 A CA -0.630 51.434 52.037 0.045 0.000 0.679 27 A CB 1.492 20.519 19.000 0.045 0.000 1.285 27 A HN 0.656 nan 8.150 nan 0.000 0.428 28 E N 0.744 120.978 120.200 0.057 0.000 2.055 28 E HA 0.477 4.829 4.350 0.004 0.000 0.274 28 E C -1.247 175.405 176.600 0.087 0.000 0.949 28 E CA -0.251 56.192 56.400 0.072 0.000 0.775 28 E CB 0.527 30.264 29.700 0.061 0.000 1.097 28 E HN 0.462 nan 8.360 nan 0.000 0.404 29 I N 4.318 124.957 120.570 0.114 0.000 2.322 29 I HA 0.039 4.211 4.170 0.004 0.000 0.292 29 I C 0.532 176.768 176.117 0.199 0.000 1.060 29 I CA -0.180 61.200 61.300 0.134 0.000 1.309 29 I CB 0.737 38.807 38.000 0.117 0.000 1.415 29 I HN 0.526 nan 8.210 nan 0.000 0.492 30 E N 5.297 125.584 120.200 0.146 0.000 2.694 30 E HA 0.039 4.392 4.350 0.004 0.000 0.250 30 E C 1.076 177.749 176.600 0.123 0.000 0.963 30 E CA 1.267 57.738 56.400 0.118 0.000 0.949 30 E CB 0.204 29.949 29.700 0.076 0.000 0.911 30 E HN 0.899 nan 8.360 nan 0.000 0.500 31 G N 3.538 112.348 108.800 0.017 0.000 2.316 31 G HA2 -0.228 3.734 3.960 0.004 0.000 0.203 31 G HA3 -0.228 3.734 3.960 0.004 0.000 0.203 31 G C 0.190 174.802 174.900 -0.480 0.000 0.999 31 G CA 0.072 45.033 45.100 -0.232 0.000 0.649 31 G HN 0.635 nan 8.290 nan 0.000 0.489 32 W N 1.000 122.297 121.300 -0.005 0.000 2.714 32 W HA 0.527 5.189 4.660 0.004 0.000 0.353 32 W C 1.491 178.011 176.519 0.002 0.000 0.999 32 W CA 0.750 58.092 57.345 -0.005 0.000 1.629 32 W CB 0.718 30.170 29.460 -0.013 0.000 1.106 32 W HN 1.200 nan 8.180 nan 0.000 0.545 33 G N 1.582 110.491 108.800 0.181 0.000 2.499 33 G HA2 -0.306 3.657 3.960 0.004 0.000 0.232 33 G HA3 -0.306 3.657 3.960 0.004 0.000 0.232 33 G C -0.379 174.600 174.900 0.130 0.000 1.251 33 G CA -0.449 44.724 45.100 0.122 0.000 0.917 33 G HN -0.041 nan 8.290 nan 0.000 0.580 34 M N 0.901 120.559 119.600 0.097 0.000 2.135 34 M HA 0.496 4.978 4.480 0.004 0.000 0.345 34 M C -0.054 176.293 176.300 0.080 0.000 1.340 34 M CA -0.221 55.128 55.300 0.081 0.000 1.162 34 M CB 0.870 33.504 32.600 0.057 0.000 1.570 34 M HN 0.420 nan 8.290 nan 0.000 0.454 35 V N 7.183 127.146 119.914 0.082 0.000 2.483 35 V HA 0.541 4.663 4.120 0.004 0.000 0.295 35 V C -2.220 173.922 176.094 0.080 0.000 1.035 35 V CA -1.517 60.829 62.300 0.076 0.000 0.896 35 V CB 1.518 33.384 31.823 0.072 0.000 0.986 35 V HN 0.634 nan 8.190 nan 0.000 0.447 36 P HA 0.432 nan 4.420 nan 0.000 0.297 36 P C -0.866 176.473 177.300 0.065 0.000 1.331 36 P CA -0.401 62.737 63.100 0.064 0.000 0.803 36 P CB 1.333 33.063 31.700 0.051 0.000 0.929 37 S N 3.210 118.900 115.700 -0.017 0.000 2.537 37 S HA 0.529 5.002 4.470 0.004 0.000 0.301 37 S C -0.100 174.367 174.600 -0.222 0.000 1.092 37 S CA -0.671 57.432 58.200 -0.162 0.000 1.048 37 S CB 0.907 64.055 63.200 -0.086 0.000 1.053 37 S HN 0.389 nan 8.310 nan 0.000 0.501 38 N N 0.351 118.867 118.700 -0.307 0.000 2.471 38 N HA 0.836 5.579 4.740 0.004 0.000 0.288 38 N C -0.180 175.033 175.510 -0.494 0.000 1.220 38 N CA -0.512 52.318 53.050 -0.366 0.000 0.893 38 N CB 1.930 40.345 38.487 -0.120 0.000 1.256 38 N HN 0.848 nan 8.380 nan 0.000 0.534 39 G N -0.424 107.862 108.800 -0.856 0.000 2.601 39 G HA2 0.467 4.430 3.960 0.004 0.000 0.291 39 G HA3 0.467 4.430 3.960 0.004 0.000 0.291 39 G C -1.403 173.146 174.900 -0.586 0.000 1.456 39 G CA -0.551 44.102 45.100 -0.745 0.000 0.804 39 G HN 0.226 nan 8.290 nan 0.000 0.499 40 M N 0.648 119.949 119.600 -0.499 0.000 2.436 40 M HA 0.532 5.014 4.480 0.004 0.000 0.331 40 M C -0.817 175.473 176.300 -0.017 0.000 1.135 40 M CA -0.560 54.552 55.300 -0.314 0.000 0.987 40 M CB 1.863 34.160 32.600 -0.505 0.000 1.687 40 M HN 0.352 nan 8.290 nan 0.000 0.445 41 I N 2.239 122.860 120.570 0.084 0.000 2.389 41 I HA 0.472 4.645 4.170 0.004 0.000 0.288 41 I C -0.658 175.516 176.117 0.095 0.000 0.999 41 I CA -0.763 60.602 61.300 0.109 0.000 1.129 41 I CB 1.849 39.929 38.000 0.134 0.000 1.288 41 I HN 0.240 nan 8.210 nan 0.000 0.444 42 V N 7.617 127.554 119.914 0.037 0.000 2.409 42 V HA 0.423 4.546 4.120 0.004 0.000 0.290 42 V C -0.265 175.832 176.094 0.005 0.000 1.017 42 V CA -0.359 61.947 62.300 0.011 0.000 0.841 42 V CB 2.005 33.796 31.823 -0.053 0.000 1.003 42 V HN 0.522 nan 8.190 nan 0.000 0.426 43 I N 5.703 126.285 120.570 0.021 0.000 2.312 43 I HA 0.415 4.588 4.170 0.004 0.000 0.290 43 I C 0.075 176.167 176.117 -0.043 0.000 1.008 43 I CA 0.139 61.434 61.300 -0.008 0.000 1.226 43 I CB 0.808 38.816 38.000 0.014 0.000 1.371 43 I HN 0.614 nan 8.210 nan 0.000 0.468 44 N N 5.483 124.148 118.700 -0.059 0.000 2.430 44 N HA 0.162 4.905 4.740 0.004 0.000 0.290 44 N C -0.299 175.153 175.510 -0.096 0.000 1.063 44 N CA -0.488 52.514 53.050 -0.080 0.000 0.883 44 N CB 1.049 39.492 38.487 -0.072 0.000 1.465 44 N HN 0.561 nan 8.380 nan 0.000 0.493 45 N N 2.872 121.475 118.700 -0.162 0.000 2.708 45 N HA -0.250 4.493 4.740 0.004 0.000 0.251 45 N C -0.512 174.885 175.510 -0.188 0.000 1.017 45 N CA 1.521 54.437 53.050 -0.224 0.000 0.742 45 N CB -1.115 37.321 38.487 -0.084 0.000 0.943 45 N HN 0.806 nan 8.380 nan 0.000 0.539 46 H N -4.134 114.927 119.070 -0.015 0.000 3.636 46 H HA -0.184 4.375 4.556 0.004 0.000 0.179 46 H C -0.112 175.208 175.328 -0.014 0.000 0.968 46 H CA 1.361 57.402 56.048 -0.012 0.000 1.220 46 H CB -1.385 28.375 29.762 -0.003 0.000 1.023 46 H HN 0.640 nan 8.280 nan 0.000 0.366 47 Q N 0.221 120.051 119.800 0.049 0.000 2.271 47 Q HA 0.698 5.041 4.340 0.004 0.000 0.258 47 Q C -0.384 175.622 176.000 0.011 0.000 0.936 47 Q CA 0.025 55.847 55.803 0.032 0.000 0.909 47 Q CB 1.729 30.480 28.738 0.022 0.000 1.253 47 Q HN 0.395 nan 8.270 nan 0.000 0.440 48 A N 2.102 124.934 122.820 0.020 0.000 2.311 48 A HA 0.761 5.084 4.320 0.004 0.000 0.306 48 A C -0.923 176.683 177.584 0.037 0.000 1.189 48 A CA -0.486 51.560 52.037 0.015 0.000 0.791 48 A CB 1.085 20.089 19.000 0.006 0.000 1.172 48 A HN 0.720 nan 8.150 nan 0.000 0.481 49 A N 2.082 124.917 122.820 0.025 0.000 2.306 49 A HA 0.737 5.059 4.320 0.004 0.000 0.314 49 A C -0.829 176.784 177.584 0.050 0.000 1.164 49 A CA -0.340 51.721 52.037 0.039 0.000 0.822 49 A CB 0.608 19.602 19.000 -0.010 0.000 1.130 49 A HN 1.122 nan 8.150 nan 0.000 0.496 50 L N 2.462 123.746 121.223 0.102 0.000 2.381 50 L HA 0.491 4.834 4.340 0.004 0.000 0.274 50 L C -0.964 175.956 176.870 0.084 0.000 0.988 50 L CA -0.104 54.812 54.840 0.126 0.000 0.824 50 L CB 1.748 43.934 42.059 0.212 0.000 1.263 50 L HN 0.630 nan 8.230 nan 0.000 0.410 51 L N 5.144 126.344 121.223 -0.038 0.000 2.287 51 L HA 0.448 4.790 4.340 0.004 0.000 0.280 51 L C -0.956 175.857 176.870 -0.094 0.000 1.055 51 L CA -0.882 53.850 54.840 -0.180 0.000 0.863 51 L CB 0.404 42.231 42.059 -0.386 0.000 1.245 51 L HN 0.631 nan 8.230 nan 0.000 0.432 52 D N 0.381 120.794 120.400 0.021 0.000 10.741 52 D HA -0.144 4.499 4.640 0.004 0.000 0.335 52 D C 0.171 176.708 176.300 0.395 0.000 3.086 52 D CA 0.963 55.116 54.000 0.255 0.000 2.694 52 D CB 0.055 40.956 40.800 0.167 0.000 1.174 52 D HN 0.713 nan 8.370 nan 0.000 0.923 53 T N -1.859 112.955 114.554 0.434 0.000 2.948 53 T HA 0.781 5.134 4.350 0.004 0.000 0.285 53 T C -2.673 172.154 174.700 0.212 0.000 1.019 53 T CA -1.764 60.506 62.100 0.284 0.000 1.013 53 T CB 2.288 71.237 68.868 0.134 0.000 1.117 53 T HN 0.055 nan 8.240 nan 0.000 0.533 54 P HA 0.235 nan 4.420 nan 0.000 0.275 54 P C 1.216 178.561 177.300 0.075 0.000 1.270 54 P CA -0.681 62.491 63.100 0.120 0.000 0.791 54 P CB 0.216 31.962 31.700 0.075 0.000 1.089 55 I N -0.680 119.928 120.570 0.063 0.000 2.399 55 I HA -0.194 3.979 4.170 0.004 0.000 0.254 55 I C 1.040 177.186 176.117 0.047 0.000 1.146 55 I CA 1.874 63.208 61.300 0.057 0.000 1.412 55 I CB -1.812 36.222 38.000 0.055 0.000 1.076 55 I HN 0.557 nan 8.210 nan 0.000 0.432 56 N N -1.858 116.858 118.700 0.026 0.000 3.387 56 N HA 0.220 4.963 4.740 0.004 0.000 0.322 56 N C 0.030 175.530 175.510 -0.015 0.000 1.588 56 N CA -0.583 52.476 53.050 0.016 0.000 0.778 56 N CB 0.281 38.776 38.487 0.012 0.000 1.883 56 N HN -0.279 nan 8.380 nan 0.000 0.628 57 D N -0.638 119.748 120.400 -0.023 0.000 2.277 57 D HA 0.119 4.762 4.640 0.004 0.000 0.209 57 D C 1.775 177.947 176.300 -0.214 0.000 0.970 57 D CA 1.027 54.980 54.000 -0.077 0.000 0.874 57 D CB -0.644 40.182 40.800 0.043 0.000 0.982 57 D HN 0.591 nan 8.370 nan 0.000 0.504 58 A N 1.363 124.107 122.820 -0.127 0.000 1.927 58 A HA -0.289 4.033 4.320 0.004 0.000 0.220 58 A C 2.031 179.514 177.584 -0.168 0.000 1.185 58 A CA 1.795 53.751 52.037 -0.135 0.000 0.639 58 A CB -0.669 18.291 19.000 -0.066 0.000 0.820 58 A HN 0.296 nan 8.150 nan 0.000 0.451 59 Q N -1.665 118.051 119.800 -0.139 0.000 2.354 59 Q HA 0.002 4.345 4.340 0.004 0.000 0.203 59 Q C 1.891 177.773 176.000 -0.196 0.000 0.933 59 Q CA 1.113 56.835 55.803 -0.136 0.000 0.901 59 Q CB -0.182 28.509 28.738 -0.078 0.000 1.007 59 Q HN 0.589 nan 8.270 nan 0.000 0.495 60 T N 1.794 116.210 114.554 -0.231 0.000 2.777 60 T HA -0.182 4.170 4.350 0.004 0.000 0.266 60 T C 1.558 176.002 174.700 -0.426 0.000 1.040 60 T CA 1.486 63.424 62.100 -0.270 0.000 1.141 60 T CB -0.096 68.615 68.868 -0.261 0.000 0.868 60 T HN 0.423 nan 8.240 nan 0.000 0.444 61 E N -0.144 119.660 120.200 -0.660 0.000 2.512 61 E HA 0.080 4.433 4.350 0.004 0.000 0.195 61 E C 1.798 178.226 176.600 -0.287 0.000 1.083 61 E CA 0.194 56.168 56.400 -0.710 0.000 0.873 61 E CB -0.082 29.169 29.700 -0.748 0.000 0.897 61 E HN 0.462 nan 8.360 nan 0.000 0.514 62 M N -0.467 119.003 119.600 -0.217 0.000 2.800 62 M HA 0.089 4.571 4.480 0.004 0.000 0.257 62 M C 1.681 177.931 176.300 -0.083 0.000 1.309 62 M CA 0.239 55.463 55.300 -0.125 0.000 1.202 62 M CB 0.241 32.764 32.600 -0.129 0.000 1.273 62 M HN 0.305 nan 8.290 nan 0.000 0.528 63 L N -0.177 120.957 121.223 -0.148 0.000 2.179 63 L HA 0.027 4.370 4.340 0.004 0.000 0.208 63 L C 1.767 178.622 176.870 -0.025 0.000 1.096 63 L CA 1.344 56.094 54.840 -0.149 0.000 0.779 63 L CB -0.261 41.583 42.059 -0.358 0.000 0.922 63 L HN 0.113 nan 8.230 nan 0.000 0.443 64 V N 0.293 120.168 119.914 -0.064 0.000 2.809 64 V HA -0.126 3.996 4.120 0.004 0.000 0.256 64 V C 1.937 178.054 176.094 0.039 0.000 1.080 64 V CA 1.321 63.624 62.300 0.005 0.000 1.102 64 V CB -0.790 31.072 31.823 0.066 0.000 0.705 64 V HN 0.518 nan 8.190 nan 0.000 0.475 65 N N -1.379 117.345 118.700 0.040 0.000 2.368 65 N HA -0.095 4.648 4.740 0.004 0.000 0.176 65 N C 1.374 176.924 175.510 0.067 0.000 1.021 65 N CA 0.743 53.823 53.050 0.050 0.000 0.888 65 N CB -0.265 38.248 38.487 0.043 0.000 0.995 65 N HN 0.671 nan 8.380 nan 0.000 0.437 66 W N 2.880 124.128 121.300 -0.086 0.000 2.358 66 W HA -0.120 4.542 4.660 0.004 0.000 0.303 66 W C 1.629 178.079 176.519 -0.116 0.000 1.208 66 W CA 1.330 58.617 57.345 -0.096 0.000 1.274 66 W CB -0.321 29.063 29.460 -0.127 0.000 1.138 66 W HN -0.101 nan 8.180 nan 0.000 0.515 67 V N -0.728 119.148 119.914 -0.063 0.000 3.590 67 V HA 0.000 4.123 4.120 0.004 0.000 0.272 67 V C 1.165 177.106 176.094 -0.256 0.000 1.233 67 V CA 1.909 64.020 62.300 -0.316 0.000 1.182 67 V CB -1.104 30.653 31.823 -0.110 0.000 0.901 67 V HN 0.187 nan 8.190 nan 0.000 0.485 68 T N 0.016 114.460 114.554 -0.184 0.000 3.286 68 T HA 0.083 4.436 4.350 0.004 0.000 0.237 68 T C 1.397 176.064 174.700 -0.054 0.000 0.969 68 T CA 0.855 62.907 62.100 -0.081 0.000 1.298 68 T CB -0.079 68.775 68.868 -0.022 0.000 1.053 68 T HN 0.465 nan 8.240 nan 0.000 0.402 69 D N 1.830 122.181 120.400 -0.082 0.000 2.133 69 D HA -0.083 4.560 4.640 0.004 0.000 0.192 69 D C 2.248 178.497 176.300 -0.085 0.000 1.001 69 D CA 1.641 55.619 54.000 -0.037 0.000 0.844 69 D CB -0.260 40.517 40.800 -0.039 0.000 0.944 69 D HN 0.364 nan 8.370 nan 0.000 0.447 70 S N -0.677 114.745 115.700 -0.463 0.000 2.475 70 S HA 0.149 4.621 4.470 0.004 0.000 0.224 70 S C 2.057 176.128 174.600 -0.882 0.000 1.042 70 S CA 0.026 57.843 58.200 -0.637 0.000 0.935 70 S CB 0.263 62.970 63.200 -0.821 0.000 0.801 70 S HN 0.135 nan 8.310 nan 0.000 0.509 71 L N 0.502 121.209 121.223 -0.859 0.000 2.590 71 L HA 0.309 4.652 4.340 0.004 0.000 0.227 71 L C -0.312 176.279 176.870 -0.466 0.000 1.099 71 L CA -0.034 54.391 54.840 -0.692 0.000 0.872 71 L CB -0.557 41.118 42.059 -0.640 0.000 1.088 71 L HN 0.363 nan 8.230 nan 0.000 0.479 72 H N -0.784 118.188 119.070 -0.163 0.000 2.604 72 H HA -0.110 4.449 4.556 0.004 0.000 0.321 72 H C 0.138 175.508 175.328 0.071 0.000 1.132 72 H CA -0.070 55.941 56.048 -0.062 0.000 1.129 72 H CB -1.322 28.416 29.762 -0.040 0.000 1.526 72 H HN 0.460 nan 8.280 nan 0.000 0.415 73 A N 0.986 123.846 122.820 0.067 0.000 2.413 73 A HA 0.658 4.980 4.320 0.004 0.000 0.307 73 A C -0.293 177.307 177.584 0.027 0.000 1.087 73 A CA -0.930 51.146 52.037 0.066 0.000 0.750 73 A CB 1.886 20.880 19.000 -0.009 0.000 1.296 73 A HN 0.264 nan 8.150 nan 0.000 0.423 74 K N 1.664 122.088 120.400 0.040 0.000 2.235 74 K HA 0.517 4.840 4.320 0.004 0.000 0.266 74 K C -1.099 175.521 176.600 0.033 0.000 0.980 74 K CA -0.439 55.864 56.287 0.027 0.000 0.849 74 K CB 1.456 33.971 32.500 0.025 0.000 1.098 74 K HN 0.474 nan 8.250 nan 0.000 0.445 75 V N 4.131 124.067 119.914 0.037 0.000 2.479 75 V HA 0.002 4.125 4.120 0.004 0.000 0.281 75 V C 1.317 177.448 176.094 0.061 0.000 1.031 75 V CA 0.700 63.034 62.300 0.056 0.000 1.038 75 V CB 0.873 32.740 31.823 0.074 0.000 0.981 75 V HN 1.056 nan 8.190 nan 0.000 0.478 76 T N 0.000 114.598 114.554 0.072 0.000 3.009 76 T HA 0.189 4.541 4.350 0.004 0.000 0.267 76 T C 0.526 175.293 174.700 0.112 0.000 0.942 76 T CA 0.077 62.221 62.100 0.073 0.000 0.883 76 T CB 0.562 69.465 68.868 0.058 0.000 1.192 76 T HN 0.534 nan 8.240 nan 0.000 0.524 77 T N 1.791 116.435 114.554 0.151 0.000 2.909 77 T HA 0.707 5.060 4.350 0.004 0.000 0.299 77 T C -2.075 172.802 174.700 0.296 0.000 1.073 77 T CA -0.580 61.659 62.100 0.232 0.000 0.999 77 T CB 2.218 71.177 68.868 0.153 0.000 1.098 77 T HN 0.348 nan 8.240 nan 0.000 0.477 78 F N 2.694 122.748 119.950 0.175 0.000 2.641 78 F HA 0.777 5.306 4.527 0.005 0.000 0.308 78 F C -2.341 173.577 175.800 0.197 0.000 1.105 78 F CA -1.112 56.974 58.000 0.143 0.000 0.964 78 F CB 1.312 40.380 39.000 0.115 0.000 1.294 78 F HN 0.483 nan 8.300 nan 0.000 0.442 79 I N 5.658 125.660 120.570 -0.946 0.000 2.563 79 I HA 0.338 4.511 4.170 0.004 0.000 0.285 79 I C -2.851 172.647 176.117 -1.032 0.000 1.123 79 I CA -1.747 59.099 61.300 -0.758 0.000 1.059 79 I CB 2.162 40.033 38.000 -0.216 0.000 1.229 79 I HN 0.304 nan 8.210 nan 0.000 0.442 80 P HA 0.162 nan 4.420 nan 0.000 0.281 80 P C -0.304 176.947 177.300 -0.081 0.000 1.249 80 P CA -0.285 62.638 63.100 -0.295 0.000 0.810 80 P CB 1.855 33.638 31.700 0.138 0.000 1.008 81 N N 0.983 119.641 118.700 -0.069 0.000 2.290 81 N HA -0.064 4.679 4.740 0.004 0.000 0.179 81 N C 0.487 176.008 175.510 0.018 0.000 1.016 81 N CA 0.855 53.882 53.050 -0.038 0.000 0.871 81 N CB 0.277 38.676 38.487 -0.147 0.000 0.987 81 N HN 0.631 nan 8.380 nan 0.000 0.431 82 H N -2.884 116.217 119.070 0.051 0.000 3.234 82 H HA 0.088 4.647 4.556 0.005 0.000 0.280 82 H C -0.337 175.035 175.328 0.074 0.000 1.601 82 H CA -0.728 55.335 56.048 0.026 0.000 1.198 82 H CB -0.553 29.134 29.762 -0.126 0.000 1.840 82 H HN 0.135 nan 8.280 nan 0.000 0.681 83 W N 0.849 122.192 121.300 0.071 0.000 3.269 83 W HA 0.366 5.028 4.660 0.003 0.000 0.413 83 W C -1.167 175.460 176.519 0.180 0.000 1.057 83 W CA -0.611 56.785 57.345 0.085 0.000 1.953 83 W CB -1.369 28.125 29.460 0.057 0.000 1.053 83 W HN 0.373 nan 8.180 nan 0.000 0.753 84 H N -0.398 118.545 119.070 -0.211 0.000 2.487 84 H HA 0.265 4.824 4.556 0.004 0.000 0.333 84 H C 1.811 177.099 175.328 -0.068 0.000 1.114 84 H CA -0.180 55.689 56.048 -0.299 0.000 1.310 84 H CB 1.871 31.510 29.762 -0.206 0.000 1.462 84 H HN 0.114 nan 8.280 nan 0.000 0.516 85 G N 2.059 110.920 108.800 0.101 0.000 2.681 85 G HA2 -0.402 3.561 3.960 0.004 0.000 0.224 85 G HA3 -0.402 3.561 3.960 0.004 0.000 0.224 85 G C 1.148 176.104 174.900 0.092 0.000 1.100 85 G CA 1.506 46.665 45.100 0.098 0.000 0.743 85 G HN 0.843 nan 8.290 nan 0.000 0.612 86 D N -0.568 119.883 120.400 0.085 0.000 2.363 86 D HA 0.006 4.649 4.640 0.004 0.000 0.220 86 D C 1.972 178.291 176.300 0.032 0.000 0.994 86 D CA 0.777 54.807 54.000 0.050 0.000 0.890 86 D CB -0.553 40.266 40.800 0.032 0.000 0.906 86 D HN 0.412 nan 8.370 nan 0.000 0.530 87 C N 0.039 119.366 119.300 0.046 0.000 2.654 87 C HA 0.249 4.712 4.460 0.004 0.000 0.288 87 C C 1.969 177.121 174.990 0.271 0.000 1.578 87 C CA -0.169 58.893 59.018 0.073 0.000 1.941 87 C CB -0.534 27.148 27.740 -0.097 0.000 1.856 87 C HN 0.276 nan 8.230 nan 0.000 0.706 88 I N 1.465 122.190 120.570 0.258 0.000 3.904 88 I HA 0.364 4.536 4.170 0.004 0.000 0.333 88 I C 1.926 178.119 176.117 0.127 0.000 1.361 88 I CA 0.630 62.080 61.300 0.251 0.000 1.116 88 I CB -1.165 36.984 38.000 0.248 0.000 1.028 88 I HN 0.259 nan 8.210 nan 0.000 0.398 89 G N 1.535 110.410 108.800 0.125 0.000 2.517 89 G HA2 -0.159 3.804 3.960 0.004 0.000 0.222 89 G HA3 -0.159 3.804 3.960 0.004 0.000 0.222 89 G C 1.256 176.193 174.900 0.062 0.000 1.109 89 G CA 0.797 45.955 45.100 0.096 0.000 0.746 89 G HN 0.594 nan 8.290 nan 0.000 0.576 90 G N -0.552 108.270 108.800 0.037 0.000 4.547 90 G HA2 0.381 4.343 3.960 0.004 0.000 0.301 90 G HA3 0.381 4.343 3.960 0.004 0.000 0.301 90 G C 0.676 175.547 174.900 -0.047 0.000 1.240 90 G CA -0.219 44.884 45.100 0.006 0.000 0.970 90 G HN 0.231 nan 8.290 nan 0.000 0.574 91 L N 0.429 121.599 121.223 -0.088 0.000 2.477 91 L HA 0.349 4.692 4.340 0.004 0.000 0.220 91 L C 2.245 179.070 176.870 -0.076 0.000 1.106 91 L CA 1.585 56.303 54.840 -0.203 0.000 0.851 91 L CB -0.328 41.609 42.059 -0.203 0.000 0.994 91 L HN 0.163 nan 8.230 nan 0.000 0.462 92 G N -0.931 107.868 108.800 -0.001 0.000 2.418 92 G HA2 -0.383 3.579 3.960 0.004 0.000 0.217 92 G HA3 -0.383 3.579 3.960 0.004 0.000 0.217 92 G C 1.531 176.447 174.900 0.026 0.000 1.158 92 G CA 1.074 46.184 45.100 0.017 0.000 0.771 92 G HN 0.488 nan 8.290 nan 0.000 0.545 93 Y N 1.148 121.411 120.300 -0.062 0.000 2.070 93 Y HA -0.090 4.462 4.550 0.004 0.000 0.280 93 Y C 2.548 178.407 175.900 -0.067 0.000 1.148 93 Y CA 1.646 59.712 58.100 -0.057 0.000 1.125 93 Y CB -0.387 38.039 38.460 -0.056 0.000 0.975 93 Y HN 0.094 nan 8.280 nan 0.000 0.492 94 L N 0.195 121.397 121.223 -0.034 0.000 2.450 94 L HA -0.204 4.139 4.340 0.004 0.000 0.224 94 L C 2.119 178.906 176.870 -0.138 0.000 1.149 94 L CA 1.114 55.896 54.840 -0.097 0.000 0.816 94 L CB -0.394 41.603 42.059 -0.103 0.000 0.932 94 L HN 0.417 nan 8.230 nan 0.000 0.449 95 Q N -1.208 118.513 119.800 -0.131 0.000 2.396 95 Q HA 0.004 4.347 4.340 0.004 0.000 0.209 95 Q C 1.991 177.927 176.000 -0.108 0.000 0.906 95 Q CA -0.000 55.747 55.803 -0.093 0.000 0.927 95 Q CB 0.352 29.050 28.738 -0.067 0.000 1.069 95 Q HN 0.265 nan 8.270 nan 0.000 0.523 96 R N 0.927 121.329 120.500 -0.163 0.000 2.161 96 R HA 0.004 4.347 4.340 0.004 0.000 0.213 96 R C 0.487 176.652 176.300 -0.224 0.000 1.055 96 R CA 0.773 56.764 56.100 -0.183 0.000 0.996 96 R CB 0.469 30.646 30.300 -0.204 0.000 0.901 96 R HN -0.110 nan 8.270 nan 0.000 0.456 97 K N 0.077 120.303 120.400 -0.290 0.000 2.570 97 K HA 0.196 4.518 4.320 0.004 0.000 0.210 97 K C 0.150 176.674 176.600 -0.127 0.000 1.048 97 K CA 0.053 56.193 56.287 -0.245 0.000 1.167 97 K CB -0.124 32.189 32.500 -0.312 0.000 0.892 97 K HN 0.304 nan 8.250 nan 0.000 0.480 98 G N 1.051 109.787 108.800 -0.106 0.000 2.450 98 G HA2 -0.264 3.698 3.960 0.004 0.000 0.302 98 G HA3 -0.264 3.698 3.960 0.004 0.000 0.302 98 G C 0.262 175.142 174.900 -0.034 0.000 0.957 98 G CA 0.357 45.422 45.100 -0.058 0.000 1.005 98 G HN 0.194 nan 8.290 nan 0.000 0.514 99 V N 0.432 120.325 119.914 -0.035 0.000 2.686 99 V HA 0.234 4.357 4.120 0.004 0.000 0.295 99 V C 0.534 176.645 176.094 0.028 0.000 1.055 99 V CA -0.364 61.942 62.300 0.010 0.000 1.050 99 V CB 1.697 33.538 31.823 0.030 0.000 0.984 99 V HN 0.438 nan 8.190 nan 0.000 0.482 100 Q N 3.002 122.830 119.800 0.048 0.000 2.314 100 Q HA 0.381 4.723 4.340 0.004 0.000 0.257 100 Q C -0.316 175.687 176.000 0.005 0.000 0.975 100 Q CA 0.123 55.920 55.803 -0.011 0.000 0.933 100 Q CB 1.385 30.072 28.738 -0.085 0.000 1.195 100 Q HN 0.709 nan 8.270 nan 0.000 0.426 101 S N 2.991 118.706 115.700 0.025 0.000 2.489 101 S HA 0.634 5.106 4.470 0.004 0.000 0.291 101 S C -0.925 173.688 174.600 0.021 0.000 1.151 101 S CA -0.450 57.871 58.200 0.201 0.000 1.082 101 S CB 0.473 63.893 63.200 0.367 0.000 1.019 101 S HN 0.307 nan 8.310 nan 0.000 0.492 102 Y N 0.817 121.249 120.300 0.221 0.000 2.446 102 Y HA 0.803 5.355 4.550 0.004 0.000 0.345 102 Y C 0.341 176.369 175.900 0.214 0.000 0.984 102 Y CA -0.768 57.462 58.100 0.217 0.000 1.058 102 Y CB 1.642 40.174 38.460 0.121 0.000 1.220 102 Y HN 0.828 nan 8.280 nan 0.000 0.455 103 A N 1.283 124.367 122.820 0.441 0.000 2.588 103 A HA 0.489 4.812 4.320 0.004 0.000 0.309 103 A C -1.536 176.067 177.584 0.032 0.000 1.173 103 A CA -0.915 51.306 52.037 0.306 0.000 0.631 103 A CB 0.960 20.060 19.000 0.166 0.000 1.364 103 A HN 0.590 nan 8.150 nan 0.000 0.526 104 N N -0.405 118.112 118.700 -0.305 0.000 2.525 104 N HA 0.241 4.984 4.740 0.004 0.000 0.271 104 N C 0.686 175.863 175.510 -0.555 0.000 1.194 104 N CA 0.167 52.663 53.050 -0.925 0.000 0.964 104 N CB 1.609 39.739 38.487 -0.595 0.000 1.126 104 N HN 0.681 nan 8.380 nan 0.000 0.452 105 Q N 3.115 122.561 119.800 -0.590 0.000 2.119 105 Q HA -0.049 4.294 4.340 0.004 0.000 0.201 105 Q C 1.580 177.439 176.000 -0.236 0.000 0.972 105 Q CA 1.895 57.523 55.803 -0.291 0.000 0.847 105 Q CB -0.076 28.531 28.738 -0.218 0.000 0.903 105 Q HN 0.788 nan 8.270 nan 0.000 0.433 106 M N -0.801 118.616 119.600 -0.305 0.000 2.082 106 M HA -0.192 4.290 4.480 0.004 0.000 0.258 106 M C 2.060 178.260 176.300 -0.167 0.000 1.069 106 M CA 2.035 57.192 55.300 -0.239 0.000 1.102 106 M CB -0.839 31.573 32.600 -0.314 0.000 1.336 106 M HN 0.154 nan 8.290 nan 0.000 0.404 107 T N 0.829 115.296 114.554 -0.144 0.000 2.929 107 T HA -0.060 4.292 4.350 0.004 0.000 0.271 107 T C 1.661 176.348 174.700 -0.021 0.000 1.085 107 T CA 0.943 63.029 62.100 -0.024 0.000 1.125 107 T CB -0.231 68.657 68.868 0.033 0.000 0.874 107 T HN 0.254 nan 8.240 nan 0.000 0.494 108 I N 0.496 121.029 120.570 -0.062 0.000 2.333 108 I HA -0.085 4.087 4.170 0.004 0.000 0.246 108 I C 2.116 178.197 176.117 -0.062 0.000 1.106 108 I CA 1.146 62.423 61.300 -0.038 0.000 1.411 108 I CB 0.068 38.036 38.000 -0.053 0.000 1.082 108 I HN 0.110 nan 8.210 nan 0.000 0.420 109 D N 0.164 120.508 120.400 -0.094 0.000 2.178 109 D HA -0.128 4.514 4.640 0.004 0.000 0.202 109 D C 2.032 178.253 176.300 -0.132 0.000 0.974 109 D CA 0.912 54.852 54.000 -0.101 0.000 0.841 109 D CB 0.126 40.863 40.800 -0.105 0.000 0.953 109 D HN 0.168 nan 8.370 nan 0.000 0.478 110 L N 1.579 122.700 121.223 -0.170 0.000 1.961 110 L HA -0.081 4.262 4.340 0.004 0.000 0.209 110 L C 2.527 179.236 176.870 -0.269 0.000 1.075 110 L CA 1.609 56.274 54.840 -0.290 0.000 0.749 110 L CB -1.366 40.447 42.059 -0.410 0.000 0.890 110 L HN -0.073 nan 8.230 nan 0.000 0.433 111 A N -0.733 122.000 122.820 -0.145 0.000 1.915 111 A HA -0.346 3.977 4.320 0.004 0.000 0.220 111 A C 2.346 179.899 177.584 -0.052 0.000 1.198 111 A CA 2.478 54.495 52.037 -0.033 0.000 0.647 111 A CB -0.683 18.359 19.000 0.071 0.000 0.825 111 A HN 0.485 nan 8.150 nan 0.000 0.456 112 K N -0.640 119.725 120.400 -0.058 0.000 2.074 112 K HA -0.191 4.132 4.320 0.004 0.000 0.209 112 K C 1.970 178.531 176.600 -0.065 0.000 1.048 112 K CA 1.764 58.021 56.287 -0.050 0.000 0.926 112 K CB -0.203 32.265 32.500 -0.052 0.000 0.713 112 K HN 0.666 nan 8.250 nan 0.000 0.444 113 E N 0.250 120.388 120.200 -0.104 0.000 2.208 113 E HA -0.149 4.204 4.350 0.004 0.000 0.193 113 E C 1.419 177.958 176.600 -0.101 0.000 0.988 113 E CA 0.922 57.259 56.400 -0.106 0.000 0.828 113 E CB 0.141 29.761 29.700 -0.134 0.000 0.763 113 E HN 0.204 nan 8.360 nan 0.000 0.478 114 K N -0.444 119.884 120.400 -0.119 0.000 2.367 114 K HA 0.104 4.427 4.320 0.004 0.000 0.194 114 K C 0.538 177.135 176.600 -0.004 0.000 1.027 114 K CA 0.375 56.616 56.287 -0.078 0.000 1.075 114 K CB 1.058 33.475 32.500 -0.138 0.000 0.845 114 K HN 0.138 nan 8.250 nan 0.000 0.529 115 G N 2.169 110.963 108.800 -0.010 0.000 2.351 115 G HA2 -0.252 3.710 3.960 0.004 0.000 0.297 115 G HA3 -0.252 3.710 3.960 0.004 0.000 0.297 115 G C -0.260 174.665 174.900 0.041 0.000 1.054 115 G CA 0.042 45.150 45.100 0.012 0.000 1.123 115 G HN 0.116 nan 8.290 nan 0.000 0.512 116 L N -0.140 121.117 121.223 0.056 0.000 2.347 116 L HA 0.645 4.987 4.340 0.004 0.000 0.268 116 L C -1.540 175.368 176.870 0.063 0.000 1.019 116 L CA -2.620 52.272 54.840 0.087 0.000 0.806 116 L CB 0.911 43.058 42.059 0.147 0.000 1.339 116 L HN 0.023 nan 8.230 nan 0.000 0.463 117 P HA 0.139 nan 4.420 nan 0.000 0.271 117 P C -1.109 176.222 177.300 0.052 0.000 1.218 117 P CA -0.201 62.922 63.100 0.039 0.000 0.780 117 P CB 0.684 32.398 31.700 0.023 0.000 0.901 118 V N 3.785 123.721 119.914 0.037 0.000 2.417 118 V HA 0.333 4.456 4.120 0.004 0.000 0.291 118 V C -2.092 174.034 176.094 0.053 0.000 1.024 118 V CA -2.058 60.269 62.300 0.044 0.000 0.861 118 V CB 1.025 32.854 31.823 0.011 0.000 0.985 118 V HN 0.510 nan 8.190 nan 0.000 0.436 119 P HA 0.163 nan 4.420 nan 0.000 0.270 119 P C 0.051 177.382 177.300 0.050 0.000 1.227 119 P CA -0.052 63.124 63.100 0.128 0.000 0.788 119 P CB 0.720 32.536 31.700 0.193 0.000 0.926 120 E N -1.272 118.951 120.200 0.039 0.000 2.511 120 E HA 0.099 4.451 4.350 0.004 0.000 0.209 120 E C -0.400 175.954 176.600 -0.411 0.000 0.986 120 E CA 0.250 56.549 56.400 -0.168 0.000 0.974 120 E CB -0.022 29.552 29.700 -0.211 0.000 1.030 120 E HN 0.521 nan 8.360 nan 0.000 0.490 121 H N -0.423 118.605 119.070 -0.071 0.000 2.529 121 H HA 0.696 5.255 4.556 0.004 0.000 0.348 121 H C 0.116 175.528 175.328 0.139 0.000 1.079 121 H CA -0.720 55.336 56.048 0.012 0.000 1.198 121 H CB 1.936 31.652 29.762 -0.077 0.000 1.521 121 H HN 0.132 nan 8.280 nan 0.000 0.514 122 G N 1.241 110.172 108.800 0.218 0.000 2.685 122 G HA2 0.636 4.599 3.960 0.004 0.000 0.298 122 G HA3 0.636 4.599 3.960 0.004 0.000 0.298 122 G C -1.422 173.669 174.900 0.319 0.000 1.277 122 G CA -0.864 44.344 45.100 0.180 0.000 0.986 122 G HN 0.521 nan 8.290 nan 0.000 0.487 123 F N -2.803 117.187 119.950 0.066 0.000 2.711 123 F HA 0.674 5.203 4.527 0.004 0.000 0.313 123 F C 0.618 176.437 175.800 0.030 0.000 1.141 123 F CA -0.433 57.603 58.000 0.060 0.000 0.941 123 F CB 1.391 40.435 39.000 0.073 0.000 1.349 123 F HN 0.532 nan 8.300 nan 0.000 0.464 124 T N -4.110 110.598 114.554 0.256 0.000 2.964 124 T HA 0.288 4.641 4.350 0.004 0.000 0.249 124 T C 0.059 174.901 174.700 0.236 0.000 1.000 124 T CA 0.684 62.831 62.100 0.078 0.000 0.992 124 T CB 0.231 69.134 68.868 0.059 0.000 1.087 124 T HN 0.615 nan 8.240 nan 0.000 0.489 125 D N 1.396 122.059 120.400 0.438 0.000 2.971 125 D HA 0.199 4.841 4.640 0.004 0.000 0.221 125 D C 0.460 177.069 176.300 0.515 0.000 1.406 125 D CA 0.469 54.753 54.000 0.473 0.000 1.328 125 D CB 0.521 41.505 40.800 0.306 0.000 1.369 125 D HN 0.484 nan 8.370 nan 0.000 0.364 126 S N 0.123 115.991 115.700 0.280 0.000 2.599 126 S HA 0.752 5.225 4.470 0.004 0.000 0.294 126 S C -1.055 173.356 174.600 -0.314 0.000 1.094 126 S CA -0.768 57.416 58.200 -0.027 0.000 0.931 126 S CB 2.838 66.074 63.200 0.061 0.000 1.093 126 S HN 0.101 nan 8.310 nan 0.000 0.488 127 L N 1.254 122.088 121.223 -0.647 0.000 2.737 127 L HA 0.450 4.792 4.340 0.004 0.000 0.261 127 L C -1.045 175.520 176.870 -0.508 0.000 0.949 127 L CA 0.063 54.573 54.840 -0.550 0.000 0.952 127 L CB 1.937 43.544 42.059 -0.753 0.000 1.337 127 L HN 0.925 nan 8.230 nan 0.000 0.430 128 T N 4.079 118.427 114.554 -0.343 0.000 3.016 128 T HA 0.450 4.803 4.350 0.004 0.000 0.335 128 T C 0.104 174.645 174.700 -0.265 0.000 1.176 128 T CA -0.224 61.707 62.100 -0.280 0.000 0.987 128 T CB 0.570 69.331 68.868 -0.179 0.000 1.073 128 T HN 0.265 nan 8.240 nan 0.000 0.547 129 V N 2.688 122.387 119.914 -0.358 0.000 2.732 129 V HA 0.390 4.513 4.120 0.004 0.000 0.297 129 V C 0.571 176.503 176.094 -0.271 0.000 1.060 129 V CA -0.283 61.763 62.300 -0.423 0.000 1.038 129 V CB 1.864 33.229 31.823 -0.763 0.000 1.003 129 V HN 0.741 nan 8.190 nan 0.000 0.481 130 S N 3.065 118.643 115.700 -0.205 0.000 2.449 130 S HA 0.480 4.953 4.470 0.004 0.000 0.310 130 S C -0.405 174.131 174.600 -0.107 0.000 1.096 130 S CA -0.463 57.657 58.200 -0.133 0.000 1.095 130 S CB 0.974 64.120 63.200 -0.089 0.000 1.007 130 S HN 0.555 nan 8.310 nan 0.000 0.474 131 L N 4.936 126.101 121.223 -0.098 0.000 2.648 131 L HA 0.394 4.737 4.340 0.004 0.000 0.238 131 L C 0.022 176.859 176.870 -0.054 0.000 1.316 131 L CA 0.599 55.398 54.840 -0.067 0.000 1.241 131 L CB -0.813 41.205 42.059 -0.069 0.000 1.499 131 L HN 0.808 nan 8.230 nan 0.000 0.411 132 D N 2.058 122.431 120.400 -0.044 0.000 2.947 132 D HA -0.168 4.475 4.640 0.004 0.000 0.224 132 D C 0.990 177.266 176.300 -0.041 0.000 1.132 132 D CA 1.399 55.378 54.000 -0.034 0.000 0.801 132 D CB -1.107 39.677 40.800 -0.027 0.000 1.097 132 D HN 0.852 nan 8.370 nan 0.000 0.431 133 G N -1.382 107.389 108.800 -0.049 0.000 2.211 133 G HA2 -0.261 3.702 3.960 0.004 0.000 0.201 133 G HA3 -0.261 3.702 3.960 0.004 0.000 0.201 133 G C 0.321 175.186 174.900 -0.059 0.000 0.997 133 G CA 0.146 45.218 45.100 -0.047 0.000 0.652 133 G HN 0.392 nan 8.290 nan 0.000 0.500 134 M N 2.761 122.318 119.600 -0.072 0.000 2.069 134 M HA 0.353 4.835 4.480 0.004 0.000 0.349 134 M C -2.341 173.897 176.300 -0.104 0.000 1.194 134 M CA -1.938 53.309 55.300 -0.089 0.000 1.081 134 M CB 1.214 33.759 32.600 -0.092 0.000 1.500 134 M HN -0.052 nan 8.290 nan 0.000 0.438 135 P HA 0.125 nan 4.420 nan 0.000 0.269 135 P C -1.245 175.968 177.300 -0.146 0.000 1.209 135 P CA 0.093 63.125 63.100 -0.113 0.000 0.776 135 P CB 0.362 32.014 31.700 -0.081 0.000 0.876 136 L N 2.053 123.176 121.223 -0.166 0.000 2.514 136 L HA 0.321 4.663 4.340 0.004 0.000 0.257 136 L C 0.200 176.951 176.870 -0.199 0.000 1.101 136 L CA -0.365 54.369 54.840 -0.176 0.000 0.911 136 L CB 1.099 43.052 42.059 -0.176 0.000 1.162 136 L HN 0.292 nan 8.230 nan 0.000 0.477 137 Q N 1.973 121.680 119.800 -0.155 0.000 2.381 137 Q HA 0.251 4.594 4.340 0.004 0.000 0.243 137 Q C -0.502 175.350 176.000 -0.248 0.000 1.154 137 Q CA -0.156 55.523 55.803 -0.206 0.000 0.899 137 Q CB 0.481 29.260 28.738 0.069 0.000 1.396 137 Q HN 0.630 nan 8.270 nan 0.000 0.485 138 C N 3.672 122.730 119.300 -0.404 0.000 2.466 138 C HA 0.573 5.036 4.460 0.004 0.000 0.379 138 C C -0.432 174.308 174.990 -0.417 0.000 1.251 138 C CA -0.644 58.198 59.018 -0.293 0.000 2.263 138 C CB -0.398 27.106 27.740 -0.393 0.000 2.511 138 C HN 0.697 nan 8.230 nan 0.000 0.573 139 Y N -0.855 119.525 120.300 0.133 0.000 2.609 139 Y HA 0.434 4.987 4.550 0.004 0.000 0.336 139 Y C -0.730 175.428 175.900 0.431 0.000 1.129 139 Y CA -0.868 57.375 58.100 0.238 0.000 1.040 139 Y CB 1.149 39.743 38.460 0.224 0.000 1.310 139 Y HN 0.594 nan 8.280 nan 0.000 0.460 140 Y N 2.901 123.505 120.300 0.507 0.000 2.447 140 Y HA 0.470 5.021 4.550 0.003 0.000 0.325 140 Y C -0.557 175.486 175.900 0.237 0.000 0.976 140 Y CA -1.094 57.211 58.100 0.343 0.000 1.280 140 Y CB 0.489 39.123 38.460 0.291 0.000 1.104 140 Y HN 0.684 nan 8.280 nan 0.000 0.486 141 L N 4.570 125.672 121.223 -0.202 0.000 2.640 141 L HA 0.469 4.812 4.340 0.004 0.000 0.230 141 L C 0.765 177.416 176.870 -0.365 0.000 1.123 141 L CA 0.640 55.359 54.840 -0.201 0.000 0.900 141 L CB -0.057 41.969 42.059 -0.055 0.000 1.146 141 L HN 0.858 nan 8.230 nan 0.000 0.484 142 G N -0.716 107.591 108.800 -0.821 0.000 2.340 142 G HA2 0.129 4.091 3.960 0.004 0.000 0.527 142 G HA3 0.129 4.091 3.960 0.004 0.000 0.527 142 G C -0.528 174.109 174.900 -0.438 0.000 1.381 142 G CA -0.569 44.164 45.100 -0.612 0.000 1.001 142 G HN 0.112 nan 8.290 nan 0.000 0.626 143 G N -0.989 107.719 108.800 -0.153 0.000 2.507 143 G HA2 0.813 4.776 3.960 0.004 0.000 0.271 143 G HA3 0.813 4.776 3.960 0.004 0.000 0.271 143 G C 0.694 175.499 174.900 -0.158 0.000 1.189 143 G CA 0.665 45.731 45.100 -0.056 0.000 0.859 143 G HN 1.886 nan 8.290 nan 0.000 0.542 144 G N -0.679 107.897 108.800 -0.374 0.000 3.535 144 G HA2 0.160 4.122 3.960 0.004 0.000 0.169 144 G HA3 0.160 4.122 3.960 0.004 0.000 0.169 144 G C 0.929 175.081 174.900 -1.248 0.000 1.241 144 G CA 0.724 45.245 45.100 -0.964 0.000 1.334 144 G HN 0.758 nan 8.290 nan 0.000 0.717 145 H N 1.231 119.219 119.070 -1.802 0.000 2.466 145 H HA 0.340 4.899 4.556 0.004 0.000 0.297 145 H C 0.671 175.606 175.328 -0.655 0.000 1.113 145 H CA 2.234 57.535 56.048 -1.245 0.000 1.273 145 H CB -0.095 29.183 29.762 -0.807 0.000 1.371 145 H HN 0.667 nan 8.280 nan 0.000 0.528 146 A N -1.865 120.547 122.820 -0.679 0.000 2.610 146 A HA 0.404 4.727 4.320 0.004 0.000 0.291 146 A C 1.260 178.711 177.584 -0.222 0.000 1.086 146 A CA -0.134 51.629 52.037 -0.456 0.000 0.677 146 A CB 0.236 18.889 19.000 -0.579 0.000 1.278 146 A HN 0.348 nan 8.150 nan 0.000 0.414 147 T N -1.169 113.342 114.554 -0.072 0.000 2.777 147 T HA -0.113 4.239 4.350 0.004 0.000 0.266 147 T C 0.920 175.704 174.700 0.141 0.000 1.040 147 T CA 1.888 64.012 62.100 0.040 0.000 1.141 147 T CB -0.426 68.465 68.868 0.038 0.000 0.868 147 T HN 0.757 nan 8.240 nan 0.000 0.444 148 D N 2.308 122.778 120.400 0.117 0.000 2.340 148 D HA -0.061 4.582 4.640 0.004 0.000 0.220 148 D C 0.435 176.893 176.300 0.263 0.000 1.039 148 D CA -0.360 53.717 54.000 0.129 0.000 0.866 148 D CB -0.813 40.026 40.800 0.065 0.000 0.913 148 D HN 0.696 nan 8.370 nan 0.000 0.523 149 N N 1.543 120.381 118.700 0.230 0.000 2.294 149 N HA 0.041 4.783 4.740 0.004 0.000 0.248 149 N C 0.380 176.078 175.510 0.314 0.000 1.242 149 N CA 0.215 53.415 53.050 0.250 0.000 0.848 149 N CB 0.837 39.381 38.487 0.096 0.000 1.084 149 N HN 0.299 nan 8.380 nan 0.000 0.457 150 I N -2.728 118.009 120.570 0.278 0.000 3.466 150 I HA 0.700 4.872 4.170 0.004 0.000 0.311 150 I C -0.625 175.610 176.117 0.196 0.000 1.155 150 I CA -1.389 60.101 61.300 0.316 0.000 0.959 150 I CB 1.780 40.031 38.000 0.419 0.000 1.332 150 I HN 0.417 nan 8.210 nan 0.000 0.483 151 V N -0.201 119.854 119.914 0.236 0.000 3.040 151 V HA 0.858 4.981 4.120 0.004 0.000 0.312 151 V C -0.921 175.314 176.094 0.234 0.000 1.115 151 V CA -0.760 61.643 62.300 0.172 0.000 0.998 151 V CB 1.682 33.588 31.823 0.137 0.000 1.042 151 V HN 0.652 nan 8.190 nan 0.000 0.433 152 V N 3.052 123.088 119.914 0.203 0.000 2.531 152 V HA 0.495 4.618 4.120 0.004 0.000 0.301 152 V C -0.880 175.329 176.094 0.191 0.000 1.034 152 V CA -0.340 62.067 62.300 0.179 0.000 0.865 152 V CB 1.856 33.779 31.823 0.167 0.000 0.995 152 V HN 1.092 nan 8.190 nan 0.000 0.424 153 W N 6.827 128.090 121.300 -0.062 0.000 2.471 153 W HA 0.571 5.235 4.660 0.006 0.000 0.318 153 W C -1.370 175.113 176.519 -0.060 0.000 1.034 153 W CA -1.054 56.207 57.345 -0.140 0.000 1.224 153 W CB 1.795 31.199 29.460 -0.094 0.000 1.335 153 W HN 0.518 nan 8.180 nan 0.000 0.452 154 L N 8.850 129.658 121.223 -0.692 0.000 2.397 154 L HA 0.247 4.590 4.340 0.004 0.000 0.263 154 L C -1.223 175.092 176.870 -0.925 0.000 1.136 154 L CA -1.681 52.786 54.840 -0.621 0.000 1.019 154 L CB 0.139 41.961 42.059 -0.394 0.000 1.352 154 L HN 0.206 nan 8.230 nan 0.000 0.420 155 P HA -0.230 nan 4.420 nan 0.000 0.218 155 P C 1.401 178.518 177.300 -0.305 0.000 1.150 155 P CA 1.744 64.504 63.100 -0.568 0.000 0.841 155 P CB 0.003 31.630 31.700 -0.121 0.000 0.784 156 T N -3.737 110.655 114.554 -0.270 0.000 3.054 156 T HA 0.044 4.396 4.350 0.004 0.000 0.259 156 T C 1.374 175.970 174.700 -0.174 0.000 1.092 156 T CA 0.578 62.580 62.100 -0.163 0.000 1.121 156 T CB -0.243 68.546 68.868 -0.131 0.000 0.912 156 T HN 0.107 nan 8.240 nan 0.000 0.489 157 E N 1.313 121.353 120.200 -0.267 0.000 2.489 157 E HA 0.186 4.538 4.350 0.004 0.000 0.204 157 E C 0.345 176.810 176.600 -0.226 0.000 1.006 157 E CA -0.149 56.117 56.400 -0.224 0.000 0.936 157 E CB -0.384 29.167 29.700 -0.248 0.000 1.002 157 E HN 0.647 nan 8.360 nan 0.000 0.488 158 N N 0.887 119.343 118.700 -0.407 0.000 2.693 158 N HA -0.195 4.548 4.740 0.004 0.000 0.249 158 N C -0.628 174.823 175.510 -0.098 0.000 1.119 158 N CA 0.195 53.090 53.050 -0.259 0.000 0.717 158 N CB -1.015 37.525 38.487 0.087 0.000 1.071 158 N HN 0.222 nan 8.380 nan 0.000 0.555 159 I N 1.341 121.726 120.570 -0.309 0.000 2.336 159 I HA 0.311 4.484 4.170 0.004 0.000 0.292 159 I C -0.103 176.021 176.117 0.012 0.000 0.991 159 I CA -0.731 60.544 61.300 -0.042 0.000 1.227 159 I CB 1.327 39.264 38.000 -0.105 0.000 1.366 159 I HN 0.009 nan 8.210 nan 0.000 0.466 160 L N 7.280 128.647 121.223 0.239 0.000 2.325 160 L HA 0.488 4.831 4.340 0.004 0.000 0.281 160 L C -1.127 175.870 176.870 0.211 0.000 1.004 160 L CA -0.225 54.770 54.840 0.259 0.000 0.823 160 L CB 1.367 43.526 42.059 0.166 0.000 1.236 160 L HN 0.402 nan 8.230 nan 0.000 0.415 161 F N 5.359 125.319 119.950 0.016 0.000 2.451 161 F HA 0.465 4.995 4.527 0.005 0.000 0.356 161 F C 1.259 177.075 175.800 0.026 0.000 1.178 161 F CA -0.354 57.648 58.000 0.003 0.000 1.210 161 F CB 0.624 39.609 39.000 -0.025 0.000 1.504 161 F HN 0.681 nan 8.300 nan 0.000 0.598 162 G N 3.042 111.740 108.800 -0.170 0.000 2.459 162 G HA2 0.220 4.182 3.960 0.004 0.000 0.217 162 G HA3 0.220 4.182 3.960 0.004 0.000 0.217 162 G C 0.954 175.628 174.900 -0.376 0.000 1.183 162 G CA 0.713 45.709 45.100 -0.174 0.000 0.776 162 G HN 1.322 nan 8.290 nan 0.000 0.552 163 G N -2.093 106.260 108.800 -0.745 0.000 2.587 163 G HA2 -0.181 3.781 3.960 0.004 0.000 0.212 163 G HA3 -0.181 3.781 3.960 0.004 0.000 0.212 163 G C 0.617 175.353 174.900 -0.273 0.000 1.327 163 G CA -0.044 44.648 45.100 -0.680 0.000 0.898 163 G HN 0.731 nan 8.290 nan 0.000 0.551 164 C N 1.201 120.427 119.300 -0.124 0.000 2.576 164 C HA 0.201 4.663 4.460 0.004 0.000 0.267 164 C C 2.828 177.723 174.990 -0.159 0.000 1.364 164 C CA 1.504 60.418 59.018 -0.175 0.000 1.723 164 C CB -2.115 25.375 27.740 -0.418 0.000 1.778 164 C HN 0.593 nan 8.230 nan 0.000 0.572 165 M N -1.476 118.106 119.600 -0.030 0.000 2.506 165 M HA 0.208 4.690 4.480 0.004 0.000 0.260 165 M C 0.343 176.896 176.300 0.422 0.000 1.104 165 M CA 1.489 56.851 55.300 0.104 0.000 1.112 165 M CB -0.116 32.513 32.600 0.048 0.000 1.401 165 M HN 0.082 nan 8.290 nan 0.000 0.473 166 L N 1.555 122.886 121.223 0.179 0.000 2.334 166 L HA 0.609 4.952 4.340 0.004 0.000 0.270 166 L C -0.119 176.817 176.870 0.109 0.000 1.018 166 L CA -0.956 53.971 54.840 0.146 0.000 0.811 166 L CB 1.358 43.460 42.059 0.072 0.000 1.271 166 L HN 0.075 nan 8.230 nan 0.000 0.443 167 K N 0.492 120.951 120.400 0.099 0.000 2.400 167 K HA 0.444 4.767 4.320 0.004 0.000 0.246 167 K C -1.292 175.386 176.600 0.130 0.000 0.995 167 K CA -0.972 55.367 56.287 0.087 0.000 0.840 167 K CB 1.580 34.104 32.500 0.040 0.000 1.293 167 K HN 0.361 nan 8.250 nan 0.000 0.445 168 D N 0.527 121.001 120.400 0.123 0.000 2.384 168 D HA 0.056 4.699 4.640 0.004 0.000 0.244 168 D C 1.031 177.426 176.300 0.159 0.000 1.251 168 D CA -0.237 53.828 54.000 0.110 0.000 0.961 168 D CB 0.474 41.313 40.800 0.065 0.000 1.116 168 D HN 0.315 nan 8.370 nan 0.000 0.484 169 N N -0.286 118.411 118.700 -0.004 0.000 2.459 169 N HA -0.099 4.643 4.740 0.004 0.000 0.181 169 N C 1.241 176.645 175.510 -0.176 0.000 1.046 169 N CA 0.491 53.383 53.050 -0.263 0.000 0.904 169 N CB 0.113 38.484 38.487 -0.194 0.000 0.964 169 N HN 0.388 nan 8.380 nan 0.000 0.444 170 Q N -0.757 119.032 119.800 -0.019 0.000 2.269 170 Q HA 0.054 4.397 4.340 0.004 0.000 0.201 170 Q C -0.321 175.718 176.000 0.066 0.000 0.946 170 Q CA 0.634 56.442 55.803 0.008 0.000 0.877 170 Q CB 0.388 29.129 28.738 0.004 0.000 0.963 170 Q HN 0.206 nan 8.270 nan 0.000 0.472 171 T N -0.213 114.414 114.554 0.122 0.000 2.929 171 T HA 0.279 4.632 4.350 0.004 0.000 0.284 171 T C 0.229 175.009 174.700 0.134 0.000 1.014 171 T CA -0.519 61.641 62.100 0.099 0.000 1.051 171 T CB 1.678 70.583 68.868 0.061 0.000 1.028 171 T HN 0.110 nan 8.240 nan 0.000 0.485 172 T N -2.138 112.445 114.554 0.049 0.000 3.393 172 T HA 0.339 4.692 4.350 0.004 0.000 0.298 172 T C 0.303 174.975 174.700 -0.046 0.000 1.004 172 T CA -0.555 61.537 62.100 -0.014 0.000 0.956 172 T CB 0.217 69.104 68.868 0.032 0.000 1.182 172 T HN 0.449 nan 8.240 nan 0.000 0.497 173 S N 0.867 116.542 115.700 -0.041 0.000 2.489 173 S HA 0.568 5.041 4.470 0.004 0.000 0.291 173 S C 0.688 175.245 174.600 -0.072 0.000 1.151 173 S CA -0.836 57.342 58.200 -0.038 0.000 1.082 173 S CB 0.944 64.132 63.200 -0.020 0.000 1.019 173 S HN 0.431 nan 8.310 nan 0.000 0.492 174 I N 4.965 125.486 120.570 -0.082 0.000 3.684 174 I HA 0.254 4.427 4.170 0.004 0.000 0.304 174 I C 1.296 177.394 176.117 -0.032 0.000 1.278 174 I CA 1.141 62.379 61.300 -0.103 0.000 1.272 174 I CB -0.887 36.946 38.000 -0.279 0.000 1.029 174 I HN 1.015 nan 8.210 nan 0.000 0.458 175 G N 1.665 110.426 108.800 -0.065 0.000 2.651 175 G HA2 -0.442 3.521 3.960 0.004 0.000 0.315 175 G HA3 -0.442 3.521 3.960 0.004 0.000 0.315 175 G C 0.178 175.001 174.900 -0.129 0.000 1.258 175 G CA 0.472 45.486 45.100 -0.144 0.000 1.002 175 G HN 0.570 nan 8.290 nan 0.000 0.551 176 N N 1.508 120.072 118.700 -0.228 0.000 2.439 176 N HA 0.478 5.221 4.740 0.004 0.000 0.249 176 N C 0.331 175.802 175.510 -0.065 0.000 1.003 176 N CA -0.232 52.723 53.050 -0.160 0.000 0.942 176 N CB 0.254 38.496 38.487 -0.407 0.000 1.115 176 N HN 1.098 nan 8.380 nan 0.000 0.505 177 I N 1.104 121.671 120.570 -0.004 0.000 3.064 177 I HA 0.337 4.510 4.170 0.004 0.000 0.340 177 I C 0.035 176.156 176.117 0.006 0.000 1.405 177 I CA -0.474 60.803 61.300 -0.038 0.000 0.912 177 I CB 0.241 38.224 38.000 -0.027 0.000 1.993 177 I HN 0.210 nan 8.210 nan 0.000 0.547 178 S N 0.018 115.726 115.700 0.013 0.000 2.458 178 S HA 0.126 4.598 4.470 0.004 0.000 0.223 178 S C 0.676 175.323 174.600 0.079 0.000 1.019 178 S CA 0.242 58.487 58.200 0.075 0.000 0.937 178 S CB -0.068 63.200 63.200 0.112 0.000 0.788 178 S HN 0.595 nan 8.310 nan 0.000 0.511 179 D N 1.824 122.250 120.400 0.044 0.000 2.788 179 D HA 0.519 5.161 4.640 0.004 0.000 0.289 179 D C -0.019 176.243 176.300 -0.062 0.000 1.340 179 D CA -0.017 54.032 54.000 0.082 0.000 0.831 179 D CB 0.721 41.701 40.800 0.300 0.000 1.103 179 D HN 0.371 nan 8.370 nan 0.000 0.476 180 A N 0.439 123.206 122.820 -0.090 0.000 2.264 180 A HA 0.415 4.738 4.320 0.004 0.000 0.304 180 A C -0.070 177.493 177.584 -0.035 0.000 1.100 180 A CA -0.386 51.566 52.037 -0.142 0.000 0.839 180 A CB 1.207 20.122 19.000 -0.142 0.000 1.121 180 A HN -0.054 nan 8.150 nan 0.000 0.496 181 D N 1.480 121.850 120.400 -0.049 0.000 2.513 181 D HA 0.333 4.975 4.640 0.004 0.000 0.295 181 D C 1.115 177.518 176.300 0.171 0.000 1.202 181 D CA -0.235 53.793 54.000 0.047 0.000 0.849 181 D CB 0.780 41.594 40.800 0.024 0.000 1.116 181 D HN 0.103 nan 8.370 nan 0.000 0.502 182 V N 1.175 121.237 119.914 0.246 0.000 2.219 182 V HA -0.282 3.841 4.120 0.004 0.000 0.248 182 V C 2.832 179.080 176.094 0.256 0.000 1.053 182 V CA 2.546 65.059 62.300 0.355 0.000 1.009 182 V CB -1.362 30.642 31.823 0.302 0.000 0.636 182 V HN 0.624 nan 8.190 nan 0.000 0.445 183 T N -0.454 114.205 114.554 0.175 0.000 2.778 183 T HA -0.206 4.146 4.350 0.004 0.000 0.269 183 T C 1.728 176.500 174.700 0.119 0.000 1.050 183 T CA 2.069 64.242 62.100 0.120 0.000 1.137 183 T CB -0.440 68.482 68.868 0.090 0.000 0.860 183 T HN 0.561 nan 8.240 nan 0.000 0.468 184 A N -0.164 122.741 122.820 0.142 0.000 1.984 184 A HA 0.211 4.533 4.320 0.004 0.000 0.214 184 A C 2.047 179.743 177.584 0.185 0.000 1.173 184 A CA 0.773 52.886 52.037 0.126 0.000 0.673 184 A CB -1.099 17.956 19.000 0.092 0.000 0.830 184 A HN 0.665 nan 8.150 nan 0.000 0.453 185 W N 1.749 123.048 121.300 -0.001 0.000 2.332 185 W HA -0.076 4.585 4.660 0.002 0.000 0.321 185 W C -1.317 175.193 176.519 -0.016 0.000 1.219 185 W CA 1.980 59.319 57.345 -0.010 0.000 1.277 185 W CB -1.847 27.611 29.460 -0.004 0.000 1.161 185 W HN 0.224 nan 8.180 nan 0.000 0.476 186 P HA -0.246 nan 4.420 nan 0.000 0.222 186 P C 1.087 178.411 177.300 0.039 0.000 1.154 186 P CA 3.096 66.198 63.100 0.003 0.000 0.874 186 P CB -0.200 31.492 31.700 -0.013 0.000 0.787 187 K N -2.357 118.084 120.400 0.068 0.000 2.444 187 K HA 0.098 4.420 4.320 0.004 0.000 0.193 187 K C 1.840 178.458 176.600 0.030 0.000 1.024 187 K CA 0.670 56.977 56.287 0.033 0.000 1.077 187 K CB -0.453 32.062 32.500 0.025 0.000 0.833 187 K HN 0.073 nan 8.250 nan 0.000 0.517 188 T N 0.927 115.529 114.554 0.079 0.000 2.781 188 T HA 0.021 4.374 4.350 0.004 0.000 0.252 188 T C 1.577 176.310 174.700 0.056 0.000 1.039 188 T CA 0.855 62.984 62.100 0.048 0.000 1.147 188 T CB -0.121 68.791 68.868 0.075 0.000 0.865 188 T HN 0.038 nan 8.240 nan 0.000 0.423 189 L N 1.244 122.540 121.223 0.121 0.000 2.043 189 L HA -0.175 4.167 4.340 0.004 0.000 0.212 189 L C 2.455 179.337 176.870 0.020 0.000 1.075 189 L CA 1.344 56.235 54.840 0.086 0.000 0.752 189 L CB -0.754 41.356 42.059 0.085 0.000 0.891 189 L HN 0.161 nan 8.230 nan 0.000 0.432 190 D N 0.398 120.798 120.400 0.001 0.000 2.106 190 D HA -0.186 4.457 4.640 0.004 0.000 0.191 190 D C 2.214 178.477 176.300 -0.061 0.000 0.997 190 D CA 1.434 55.416 54.000 -0.030 0.000 0.834 190 D CB 0.020 40.803 40.800 -0.028 0.000 0.956 190 D HN 0.260 nan 8.370 nan 0.000 0.448 191 K N -0.153 120.207 120.400 -0.067 0.000 2.009 191 K HA -0.107 4.215 4.320 0.004 0.000 0.210 191 K C 2.218 178.713 176.600 -0.175 0.000 1.049 191 K CA 1.265 57.477 56.287 -0.125 0.000 0.929 191 K CB -0.353 32.077 32.500 -0.118 0.000 0.714 191 K HN 0.031 nan 8.250 nan 0.000 0.440 192 V N 3.050 122.908 119.914 -0.094 0.000 2.380 192 V HA -0.304 3.818 4.120 0.004 0.000 0.251 192 V C 2.386 178.436 176.094 -0.074 0.000 1.063 192 V CA 2.136 64.413 62.300 -0.039 0.000 1.055 192 V CB -0.858 31.034 31.823 0.116 0.000 0.657 192 V HN 0.439 nan 8.190 nan 0.000 0.455 193 K N 1.438 121.802 120.400 -0.061 0.000 2.288 193 K HA -0.014 4.308 4.320 0.004 0.000 0.201 193 K C 1.998 178.511 176.600 -0.145 0.000 1.048 193 K CA 1.583 57.835 56.287 -0.058 0.000 0.956 193 K CB -0.249 32.234 32.500 -0.028 0.000 0.746 193 K HN 0.399 nan 8.250 nan 0.000 0.461 194 A N 1.650 124.347 122.820 -0.205 0.000 1.970 194 A HA -0.068 4.255 4.320 0.004 0.000 0.216 194 A C 2.099 179.456 177.584 -0.378 0.000 1.170 194 A CA 1.342 53.236 52.037 -0.239 0.000 0.645 194 A CB -0.255 18.623 19.000 -0.204 0.000 0.816 194 A HN 0.349 nan 8.150 nan 0.000 0.447 195 K N -1.384 118.629 120.400 -0.646 0.000 2.116 195 K HA 0.045 4.367 4.320 0.004 0.000 0.203 195 K C -0.433 175.408 176.600 -1.265 0.000 1.052 195 K CA 0.929 56.578 56.287 -1.063 0.000 0.952 195 K CB -0.060 31.482 32.500 -1.597 0.000 0.729 195 K HN 0.384 nan 8.250 nan 0.000 0.446 196 F N 0.820 120.507 119.950 -0.439 0.000 2.739 196 F HA 0.338 4.867 4.527 0.005 0.000 0.345 196 F C -1.954 173.685 175.800 -0.269 0.000 1.373 196 F CA -2.421 55.243 58.000 -0.560 0.000 1.160 196 F CB 0.933 39.490 39.000 -0.739 0.000 1.137 196 F HN -0.017 nan 8.300 nan 0.000 0.524 197 P HA -0.143 nan 4.420 nan 0.000 0.221 197 P C 0.862 178.166 177.300 0.007 0.000 1.145 197 P CA 1.269 64.337 63.100 -0.053 0.000 0.795 197 P CB 0.157 31.811 31.700 -0.077 0.000 0.775 198 S N -1.870 113.852 115.700 0.036 0.000 2.561 198 S HA 0.509 4.981 4.470 0.004 0.000 0.245 198 S C 0.804 175.530 174.600 0.211 0.000 1.001 198 S CA -0.673 57.589 58.200 0.102 0.000 1.002 198 S CB -0.334 62.938 63.200 0.121 0.000 0.805 198 S HN 0.150 nan 8.310 nan 0.000 0.458 199 A N 1.996 124.954 122.820 0.230 0.000 2.409 199 A HA 0.460 4.783 4.320 0.004 0.000 0.267 199 A C 1.314 178.994 177.584 0.160 0.000 1.127 199 A CA -0.669 51.584 52.037 0.361 0.000 0.795 199 A CB 0.328 19.528 19.000 0.334 0.000 1.061 199 A HN 0.455 nan 8.150 nan 0.000 0.502 200 R N 1.196 121.754 120.500 0.098 0.000 2.093 200 R HA 0.006 4.349 4.340 0.004 0.000 0.224 200 R C -0.616 175.422 176.300 -0.437 0.000 1.101 200 R CA 1.121 57.106 56.100 -0.193 0.000 0.979 200 R CB -0.040 30.114 30.300 -0.244 0.000 0.877 200 R HN 0.770 nan 8.270 nan 0.000 0.441 201 Y N -0.628 119.723 120.300 0.085 0.000 2.409 201 Y HA 0.370 4.923 4.550 0.004 0.000 0.343 201 Y C -0.359 175.603 175.900 0.105 0.000 0.973 201 Y CA -0.939 57.202 58.100 0.068 0.000 1.064 201 Y CB 2.410 40.833 38.460 -0.062 0.000 1.207 201 Y HN -0.375 nan 8.280 nan 0.000 0.452 202 V N 4.347 124.412 119.914 0.253 0.000 2.443 202 V HA 0.259 4.381 4.120 0.004 0.000 0.272 202 V C -0.626 175.594 176.094 0.210 0.000 1.002 202 V CA -0.730 61.688 62.300 0.198 0.000 0.840 202 V CB 1.154 33.067 31.823 0.149 0.000 1.042 202 V HN 0.573 nan 8.190 nan 0.000 0.446 203 V N 7.805 127.851 119.914 0.219 0.000 2.607 203 V HA 0.418 4.541 4.120 0.004 0.000 0.289 203 V C -1.895 174.268 176.094 0.116 0.000 1.053 203 V CA -1.352 61.093 62.300 0.240 0.000 0.996 203 V CB 2.310 34.324 31.823 0.318 0.000 0.995 203 V HN 0.649 nan 8.190 nan 0.000 0.476 204 P HA 0.333 nan 4.420 nan 0.000 0.306 204 P C 0.577 177.827 177.300 -0.084 0.000 1.309 204 P CA -0.340 62.751 63.100 -0.014 0.000 0.759 204 P CB 0.814 32.550 31.700 0.061 0.000 1.314 205 G N -2.023 106.708 108.800 -0.115 0.000 3.042 205 G HA2 0.094 4.056 3.960 0.004 0.000 0.212 205 G HA3 0.094 4.056 3.960 0.004 0.000 0.212 205 G C -0.022 174.647 174.900 -0.385 0.000 1.166 205 G CA 0.360 45.339 45.100 -0.202 0.000 0.767 205 G HN 0.547 nan 8.290 nan 0.000 0.546 206 H N -1.736 117.304 119.070 -0.049 0.000 3.060 206 H HA 0.446 5.004 4.556 0.004 0.000 0.330 206 H C 0.315 175.634 175.328 -0.016 0.000 1.305 206 H CA -0.505 55.518 56.048 -0.041 0.000 1.209 206 H CB 1.199 30.918 29.762 -0.073 0.000 1.913 206 H HN 0.588 nan 8.280 nan 0.000 0.534 207 G N 1.514 110.385 108.800 0.120 0.000 2.707 207 G HA2 -0.206 3.757 3.960 0.004 0.000 0.686 207 G HA3 -0.206 3.757 3.960 0.004 0.000 0.686 207 G C -0.759 174.179 174.900 0.063 0.000 1.315 207 G CA -0.491 44.654 45.100 0.074 0.000 0.832 207 G HN 0.909 nan 8.290 nan 0.000 0.573 208 N N -0.505 118.215 118.700 0.034 0.000 2.513 208 N HA 0.580 5.322 4.740 0.004 0.000 0.274 208 N C 0.437 175.983 175.510 0.059 0.000 1.189 208 N CA -0.140 52.914 53.050 0.007 0.000 0.975 208 N CB 0.522 38.963 38.487 -0.077 0.000 1.157 208 N HN 1.045 nan 8.380 nan 0.000 0.465 209 Y N -1.128 119.206 120.300 0.057 0.000 2.223 209 Y HA 0.628 5.180 4.550 0.004 0.000 0.352 209 Y C 0.966 176.924 175.900 0.097 0.000 1.293 209 Y CA -0.289 57.864 58.100 0.088 0.000 1.601 209 Y CB -0.209 38.315 38.460 0.106 0.000 1.407 209 Y HN 0.746 nan 8.280 nan 0.000 0.639 210 G N -1.238 107.818 108.800 0.426 0.000 2.795 210 G HA2 0.482 4.445 3.960 0.004 0.000 0.127 210 G HA3 0.482 4.445 3.960 0.004 0.000 0.127 210 G C -0.532 174.497 174.900 0.215 0.000 1.203 210 G CA -0.335 44.913 45.100 0.248 0.000 1.145 210 G HN 1.110 nan 8.290 nan 0.000 0.580 211 G N -1.404 107.455 108.800 0.099 0.000 3.257 211 G HA2 0.506 4.469 3.960 0.004 0.000 0.205 211 G HA3 0.506 4.469 3.960 0.004 0.000 0.205 211 G C 0.802 175.738 174.900 0.059 0.000 1.234 211 G CA 1.148 46.273 45.100 0.043 0.000 0.918 211 G HN 1.319 nan 8.290 nan 0.000 0.602 212 T N -1.899 112.679 114.554 0.040 0.000 3.272 212 T HA 0.177 4.529 4.350 0.004 0.000 0.250 212 T C 0.948 175.672 174.700 0.041 0.000 1.082 212 T CA 0.819 62.949 62.100 0.051 0.000 0.968 212 T CB 0.002 68.896 68.868 0.044 0.000 1.015 212 T HN 0.542 nan 8.240 nan 0.000 0.563 213 E N 0.784 121.004 120.200 0.033 0.000 2.400 213 E HA 0.272 4.625 4.350 0.004 0.000 0.195 213 E C 1.790 178.424 176.600 0.058 0.000 1.012 213 E CA -0.147 56.269 56.400 0.026 0.000 0.875 213 E CB -0.191 29.506 29.700 -0.005 0.000 0.859 213 E HN 0.357 nan 8.360 nan 0.000 0.498 214 L N 0.641 121.905 121.223 0.068 0.000 2.191 214 L HA -0.137 4.206 4.340 0.004 0.000 0.212 214 L C 2.067 179.005 176.870 0.113 0.000 1.103 214 L CA 1.061 55.965 54.840 0.107 0.000 0.769 214 L CB -0.414 41.708 42.059 0.105 0.000 0.908 214 L HN 0.224 nan 8.230 nan 0.000 0.438 215 I N 0.139 120.759 120.570 0.083 0.000 2.162 215 I HA -0.261 3.912 4.170 0.004 0.000 0.238 215 I C 2.355 178.496 176.117 0.040 0.000 1.076 215 I CA 1.347 62.685 61.300 0.063 0.000 1.353 215 I CB -0.211 37.823 38.000 0.057 0.000 1.063 215 I HN 0.204 nan 8.210 nan 0.000 0.408 216 E N -0.535 119.691 120.200 0.043 0.000 2.268 216 E HA -0.248 4.104 4.350 0.004 0.000 0.195 216 E C 1.926 178.557 176.600 0.052 0.000 0.995 216 E CA 0.891 57.306 56.400 0.026 0.000 0.836 216 E CB -0.387 29.328 29.700 0.024 0.000 0.763 216 E HN 0.597 nan 8.360 nan 0.000 0.491 217 H N 0.580 119.628 119.070 -0.036 0.000 2.363 217 H HA -0.026 4.533 4.556 0.005 0.000 0.301 217 H C 1.466 176.749 175.328 -0.076 0.000 1.074 217 H CA 1.534 57.555 56.048 -0.045 0.000 1.354 217 H CB 0.469 30.215 29.762 -0.026 0.000 1.397 217 H HN 0.098 nan 8.280 nan 0.000 0.516 218 T N 0.619 115.090 114.554 -0.138 0.000 2.857 218 T HA -0.096 4.257 4.350 0.004 0.000 0.266 218 T C 1.953 176.434 174.700 -0.366 0.000 1.048 218 T CA 0.966 62.910 62.100 -0.261 0.000 1.139 218 T CB 0.014 68.818 68.868 -0.106 0.000 0.874 218 T HN 0.278 nan 8.240 nan 0.000 0.455 219 K N 0.970 121.221 120.400 -0.248 0.000 2.032 219 K HA -0.222 4.100 4.320 0.004 0.000 0.209 219 K C 2.498 178.944 176.600 -0.257 0.000 1.048 219 K CA 1.598 57.727 56.287 -0.263 0.000 0.927 219 K CB -0.140 32.276 32.500 -0.140 0.000 0.712 219 K HN 0.362 nan 8.250 nan 0.000 0.441 220 Q N 0.868 120.549 119.800 -0.198 0.000 1.927 220 Q HA -0.226 4.117 4.340 0.004 0.000 0.210 220 Q C 1.995 177.866 176.000 -0.216 0.000 1.001 220 Q CA 2.631 58.336 55.803 -0.163 0.000 0.862 220 Q CB -0.296 28.370 28.738 -0.121 0.000 0.934 220 Q HN 0.355 nan 8.270 nan 0.000 0.420 221 I N 0.308 120.694 120.570 -0.306 0.000 2.203 221 I HA -0.459 3.714 4.170 0.004 0.000 0.237 221 I C 2.324 178.288 176.117 -0.254 0.000 0.993 221 I CA 2.040 63.164 61.300 -0.293 0.000 1.277 221 I CB -0.990 36.780 38.000 -0.384 0.000 0.984 221 I HN 0.235 nan 8.210 nan 0.000 0.402 222 V N 0.834 120.502 119.914 -0.410 0.000 2.282 222 V HA -0.311 3.812 4.120 0.004 0.000 0.249 222 V C 2.175 178.181 176.094 -0.145 0.000 1.057 222 V CA 2.433 64.493 62.300 -0.400 0.000 1.032 222 V CB -1.047 30.339 31.823 -0.729 0.000 0.645 222 V HN 0.462 nan 8.190 nan 0.000 0.447 223 N N 0.125 118.741 118.700 -0.140 0.000 2.166 223 N HA -0.184 4.558 4.740 0.004 0.000 0.186 223 N C 1.997 177.490 175.510 -0.029 0.000 1.019 223 N CA 1.515 54.526 53.050 -0.065 0.000 0.856 223 N CB -0.329 38.117 38.487 -0.068 0.000 0.993 223 N HN 0.636 nan 8.380 nan 0.000 0.426 224 Q N -0.579 119.199 119.800 -0.037 0.000 2.181 224 Q HA -0.179 4.163 4.340 0.004 0.000 0.205 224 Q C 1.632 177.655 176.000 0.038 0.000 0.980 224 Q CA 1.309 57.106 55.803 -0.011 0.000 0.862 224 Q CB -0.154 28.572 28.738 -0.020 0.000 0.905 224 Q HN 0.530 nan 8.270 nan 0.000 0.429 225 Y N 1.096 121.349 120.300 -0.079 0.000 2.347 225 Y HA -0.042 4.510 4.550 0.003 0.000 0.294 225 Y C 1.831 177.713 175.900 -0.031 0.000 1.117 225 Y CA 0.652 58.724 58.100 -0.047 0.000 1.184 225 Y CB -0.007 38.427 38.460 -0.043 0.000 1.047 225 Y HN 0.098 nan 8.280 nan 0.000 0.546 226 I N -0.778 119.874 120.570 0.136 0.000 2.110 226 I HA -0.183 3.989 4.170 0.004 0.000 0.236 226 I C 2.137 178.211 176.117 -0.071 0.000 1.068 226 I CA 2.165 63.474 61.300 0.016 0.000 1.333 226 I CB -1.128 36.911 38.000 0.065 0.000 1.054 226 I HN 0.203 nan 8.210 nan 0.000 0.402 227 E N 1.125 121.302 120.200 -0.039 0.000 2.333 227 E HA -0.253 4.100 4.350 0.004 0.000 0.200 227 E C 1.854 178.414 176.600 -0.067 0.000 1.010 227 E CA 1.339 57.712 56.400 -0.045 0.000 0.841 227 E CB -0.035 29.646 29.700 -0.032 0.000 0.757 227 E HN 0.541 nan 8.360 nan 0.000 0.508 228 S N -1.701 113.940 115.700 -0.099 0.000 2.568 228 S HA 0.084 4.557 4.470 0.004 0.000 0.232 228 S C 0.994 175.484 174.600 -0.185 0.000 0.975 228 S CA 0.523 58.656 58.200 -0.113 0.000 0.949 228 S CB 0.293 63.441 63.200 -0.087 0.000 0.829 228 S HN 0.491 nan 8.310 nan 0.000 0.479 229 T N -3.534 110.878 114.554 -0.237 0.000 3.051 229 T HA 0.368 4.720 4.350 0.004 0.000 0.254 229 T C 0.653 175.256 174.700 -0.161 0.000 0.916 229 T CA -0.075 61.863 62.100 -0.270 0.000 0.894 229 T CB 0.182 68.743 68.868 -0.512 0.000 1.251 229 T HN 0.072 nan 8.240 nan 0.000 0.517 230 S N 0.000 115.622 115.700 -0.129 0.000 2.498 230 S HA 0.000 4.473 4.470 0.004 0.000 0.327 230 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 230 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517