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 3c6l_1_F DATA FIRST_RESID 1 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GYKASRPSQE NFSLILELAT PSQTSVYFcA SGDAWGYEQY DATA SEQUENCE FGPGTRLTVL EDLRDVTPPK VSLFEPSKAE IANKQKATLV cLARGFFPDH DATA SEQUENCE VELSWWVNGK EVHSGVSTDP QAYKESNYSY CLSSRLRVSA TFWHNPRNHF DATA SEQUENCE RcQVQFHGLS EEDKWPEGSP KPVTQDISAE AWGRAD 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 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 V N -0.325 119.616 119.914 0.045 0.000 2.904 2 V HA 0.917 5.037 4.120 -0.000 0.000 0.305 2 V C -0.142 175.983 176.094 0.051 0.000 1.067 2 V CA 0.685 63.012 62.300 0.045 0.000 1.044 2 V CB 1.384 33.236 31.823 0.049 0.000 1.050 2 V HN 2.004 nan 8.190 nan 0.000 0.475 3 T N 2.048 116.633 114.554 0.051 0.000 3.293 3 T HA 0.456 4.806 4.350 -0.000 0.000 0.320 3 T C -0.752 173.993 174.700 0.075 0.000 0.995 3 T CA -0.613 61.523 62.100 0.060 0.000 1.041 3 T CB 0.885 69.784 68.868 0.052 0.000 1.058 3 T HN 0.882 nan 8.240 nan 0.000 0.453 4 Q N 1.805 121.657 119.800 0.088 0.000 2.327 4 Q HA 0.426 4.766 4.340 -0.000 0.000 0.254 4 Q C 1.052 177.120 176.000 0.113 0.000 0.952 4 Q CA -0.559 55.327 55.803 0.138 0.000 0.884 4 Q CB 1.603 30.444 28.738 0.171 0.000 1.224 4 Q HN 0.779 nan 8.270 nan 0.000 0.422 5 S N 2.685 118.460 115.700 0.126 0.000 2.354 5 S HA 0.039 4.509 4.470 -0.000 0.000 0.200 5 S C -1.658 172.965 174.600 0.037 0.000 1.055 5 S CA 0.040 58.282 58.200 0.070 0.000 1.077 5 S CB -0.580 62.655 63.200 0.060 0.000 0.992 5 S HN 0.485 nan 8.310 nan 0.000 0.423 6 P HA 0.258 nan 4.420 nan 0.000 0.269 6 P C -0.281 176.999 177.300 -0.034 0.000 1.263 6 P CA 0.150 63.238 63.100 -0.019 0.000 0.813 6 P CB 0.235 31.913 31.700 -0.035 0.000 0.868 7 R N 1.901 122.357 120.500 -0.074 0.000 2.307 7 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 7 R C 0.183 176.352 176.300 -0.218 0.000 1.000 7 R CA 0.520 56.553 56.100 -0.112 0.000 1.023 7 R CB -0.009 30.221 30.300 -0.117 0.000 0.908 7 R HN 0.509 nan 8.270 nan 0.000 0.473 8 N N 0.533 119.093 118.700 -0.234 0.000 2.431 8 N HA 0.198 4.938 4.740 -0.000 0.000 0.275 8 N C -1.691 173.746 175.510 -0.122 0.000 1.091 8 N CA -0.602 52.262 53.050 -0.309 0.000 0.922 8 N CB 2.700 40.921 38.487 -0.442 0.000 1.666 8 N HN -0.159 nan 8.380 nan 0.000 0.484 9 K N 0.813 121.189 120.400 -0.040 0.000 2.569 9 K HA 0.454 4.774 4.320 -0.000 0.000 0.259 9 K C -1.994 174.720 176.600 0.190 0.000 0.932 9 K CA -0.445 55.884 56.287 0.070 0.000 0.833 9 K CB 1.586 34.084 32.500 -0.003 0.000 1.340 9 K HN 0.204 nan 8.250 nan 0.000 0.429 10 V N 2.573 122.575 119.914 0.146 0.000 2.495 10 V HA 0.956 5.076 4.120 -0.000 0.000 0.298 10 V C -0.536 175.591 176.094 0.055 0.000 1.031 10 V CA -0.459 61.910 62.300 0.116 0.000 0.871 10 V CB 1.189 33.059 31.823 0.077 0.000 0.988 10 V HN 0.909 nan 8.190 nan 0.000 0.432 11 A N 3.624 126.467 122.820 0.039 0.000 2.566 11 A HA 0.888 5.208 4.320 -0.000 0.000 0.292 11 A C -1.106 176.475 177.584 -0.004 0.000 1.112 11 A CA -0.613 51.427 52.037 0.004 0.000 0.707 11 A CB 2.092 21.081 19.000 -0.019 0.000 1.302 11 A HN 0.996 nan 8.150 nan 0.000 0.409 12 V N 0.970 120.870 119.914 -0.023 0.000 2.617 12 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 12 V C 0.733 176.807 176.094 -0.033 0.000 1.048 12 V CA 0.313 62.594 62.300 -0.031 0.000 0.964 12 V CB 1.607 33.402 31.823 -0.046 0.000 1.004 12 V HN 1.479 nan 8.190 nan 0.000 0.466 13 T N 2.890 117.427 114.554 -0.029 0.000 2.778 13 T HA 0.426 4.775 4.350 -0.000 0.000 0.282 13 T C 1.053 175.728 174.700 -0.041 0.000 0.983 13 T CA 0.471 62.552 62.100 -0.032 0.000 1.193 13 T CB 0.187 69.041 68.868 -0.023 0.000 0.938 13 T HN 2.242 nan 8.240 nan 0.000 0.523 14 G N 2.094 110.864 108.800 -0.051 0.000 2.229 14 G HA2 0.014 3.974 3.960 -0.000 0.000 0.189 14 G HA3 0.014 3.974 3.960 -0.000 0.000 0.189 14 G C 0.402 175.266 174.900 -0.059 0.000 1.000 14 G CA -0.189 44.879 45.100 -0.053 0.000 0.663 14 G HN 1.239 nan 8.290 nan 0.000 0.493 15 G N -0.220 108.542 108.800 -0.063 0.000 2.537 15 G HA2 0.518 4.478 3.960 -0.000 0.000 0.273 15 G HA3 0.518 4.478 3.960 -0.000 0.000 0.273 15 G C -0.190 174.657 174.900 -0.088 0.000 1.189 15 G CA -0.117 44.942 45.100 -0.067 0.000 0.881 15 G HN 0.406 nan 8.290 nan 0.000 0.535 16 K N 0.852 121.201 120.400 -0.086 0.000 2.296 16 K HA 0.423 4.743 4.320 -0.000 0.000 0.257 16 K C -0.374 176.154 176.600 -0.120 0.000 1.088 16 K CA -0.336 55.888 56.287 -0.106 0.000 0.980 16 K CB 0.481 32.929 32.500 -0.088 0.000 1.430 16 K HN 0.167 nan 8.250 nan 0.000 0.441 17 V N 3.024 122.844 119.914 -0.157 0.000 2.567 17 V HA 0.443 4.563 4.120 -0.000 0.000 0.289 17 V C -0.020 175.943 176.094 -0.218 0.000 1.049 17 V CA -0.521 61.673 62.300 -0.176 0.000 0.969 17 V CB 1.721 33.422 31.823 -0.204 0.000 0.995 17 V HN 0.719 nan 8.190 nan 0.000 0.471 18 T N 5.785 120.219 114.554 -0.201 0.000 2.937 18 T HA 0.584 4.934 4.350 -0.000 0.000 0.297 18 T C -0.628 173.934 174.700 -0.230 0.000 0.991 18 T CA -0.371 61.593 62.100 -0.227 0.000 0.990 18 T CB 0.956 69.729 68.868 -0.159 0.000 0.991 18 T HN 0.373 nan 8.240 nan 0.000 0.440 19 L N 2.132 123.149 121.223 -0.343 0.000 2.325 19 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 19 L C 0.366 177.160 176.870 -0.126 0.000 1.023 19 L CA -0.747 53.921 54.840 -0.286 0.000 0.811 19 L CB 1.788 43.480 42.059 -0.612 0.000 1.249 19 L HN 0.554 nan 8.230 nan 0.000 0.431 20 S N 0.165 115.921 115.700 0.093 0.000 2.726 20 S HA 0.582 5.051 4.470 -0.000 0.000 0.308 20 S C -1.042 173.778 174.600 0.366 0.000 1.115 20 S CA -0.540 57.769 58.200 0.181 0.000 0.965 20 S CB 2.115 65.372 63.200 0.096 0.000 1.145 20 S HN 0.717 nan 8.310 nan 0.000 0.532 21 c N 2.583 121.355 118.600 0.286 0.000 3.226 21 c HA 0.359 4.929 4.570 -0.000 0.000 0.365 21 c C -1.056 173.119 174.090 0.141 0.000 1.027 21 c CA -0.808 55.648 56.329 0.212 0.000 1.319 21 c CB -1.458 41.151 42.510 0.166 0.000 1.718 21 c HN 0.970 nan 8.230 nan 0.000 0.554 22 N N 3.832 122.593 118.700 0.101 0.000 2.458 22 N HA 0.245 4.985 4.740 -0.000 0.000 0.270 22 N C -0.388 175.155 175.510 0.054 0.000 1.102 22 N CA 0.011 53.105 53.050 0.075 0.000 0.967 22 N CB 0.897 39.419 38.487 0.058 0.000 1.078 22 N HN 0.789 nan 8.380 nan 0.000 0.471 23 Q N 1.503 121.330 119.800 0.046 0.000 2.215 23 Q HA 0.340 4.680 4.340 -0.000 0.000 0.256 23 Q C -0.854 175.145 176.000 -0.003 0.000 0.972 23 Q CA -0.416 55.399 55.803 0.019 0.000 0.889 23 Q CB 1.212 29.960 28.738 0.017 0.000 1.281 23 Q HN 0.490 nan 8.270 nan 0.000 0.456 24 T N 2.438 116.972 114.554 -0.032 0.000 3.823 24 T HA 0.368 4.718 4.350 -0.000 0.000 0.261 24 T C -0.957 173.692 174.700 -0.086 0.000 0.983 24 T CA -0.561 61.515 62.100 -0.040 0.000 1.151 24 T CB -0.180 68.677 68.868 -0.019 0.000 1.062 24 T HN 0.457 nan 8.240 nan 0.000 0.542 25 N N 0.720 119.329 118.700 -0.151 0.000 2.697 25 N HA 0.344 5.084 4.740 -0.000 0.000 0.272 25 N C -0.315 175.090 175.510 -0.174 0.000 1.381 25 N CA -0.794 52.098 53.050 -0.263 0.000 0.797 25 N CB 1.282 39.336 38.487 -0.721 0.000 1.523 25 N HN 0.090 nan 8.380 nan 0.000 0.518 26 N N -0.597 118.035 118.700 -0.115 0.000 2.389 26 N HA 0.065 4.804 4.740 -0.000 0.000 0.237 26 N C -0.717 174.849 175.510 0.094 0.000 1.148 26 N CA 0.014 53.062 53.050 -0.003 0.000 0.854 26 N CB 0.050 38.546 38.487 0.016 0.000 1.115 26 N HN 0.265 nan 8.380 nan 0.000 0.492 27 H N -0.431 118.603 119.070 -0.060 0.000 2.610 27 H HA 0.121 4.677 4.556 -0.000 0.000 0.336 27 H C 0.332 175.600 175.328 -0.100 0.000 1.087 27 H CA -0.542 55.448 56.048 -0.095 0.000 1.405 27 H CB 1.198 30.902 29.762 -0.097 0.000 1.460 27 H HN 0.227 nan 8.280 nan 0.000 0.538 28 N N 1.056 119.751 118.700 -0.009 0.000 2.387 28 N HA -0.059 4.681 4.740 -0.000 0.000 0.176 28 N C -0.178 175.253 175.510 -0.131 0.000 1.022 28 N CA 0.216 53.224 53.050 -0.069 0.000 0.883 28 N CB 0.296 38.727 38.487 -0.092 0.000 1.019 28 N HN 0.525 nan 8.380 nan 0.000 0.435 29 N N 0.691 119.288 118.700 -0.170 0.000 2.514 29 N HA 0.298 5.038 4.740 -0.000 0.000 0.277 29 N C -0.830 174.439 175.510 -0.400 0.000 1.126 29 N CA 0.242 53.087 53.050 -0.341 0.000 0.978 29 N CB 0.878 39.157 38.487 -0.347 0.000 1.106 29 N HN -0.004 nan 8.380 nan 0.000 0.461 30 M N 2.792 121.987 119.600 -0.675 0.000 2.271 30 M HA 0.317 4.797 4.480 -0.000 0.000 0.285 30 M C -1.735 174.258 176.300 -0.511 0.000 1.059 30 M CA -0.664 54.371 55.300 -0.442 0.000 0.940 30 M CB 1.685 34.107 32.600 -0.297 0.000 1.636 30 M HN 0.444 nan 8.290 nan 0.000 0.460 31 Y N 0.070 120.404 120.300 0.058 0.000 2.485 31 Y HA 0.517 5.067 4.550 -0.000 0.000 0.345 31 Y C -1.149 174.883 175.900 0.219 0.000 0.998 31 Y CA -1.274 56.936 58.100 0.183 0.000 1.059 31 Y CB 1.096 39.506 38.460 -0.084 0.000 1.234 31 Y HN 0.628 nan 8.280 nan 0.000 0.461 32 W N 2.797 124.332 121.300 0.391 0.000 2.338 32 W HA 0.526 5.186 4.660 -0.000 0.000 0.315 32 W C -1.133 175.469 176.519 0.138 0.000 1.005 32 W CA -0.558 56.932 57.345 0.242 0.000 1.380 32 W CB 0.640 30.121 29.460 0.035 0.000 1.235 32 W HN 0.469 nan 8.180 nan 0.000 0.409 33 Y N 1.886 122.482 120.300 0.494 0.000 2.408 33 Y HA 0.569 5.119 4.550 -0.000 0.000 0.324 33 Y C 0.649 176.790 175.900 0.402 0.000 1.302 33 Y CA -0.808 57.538 58.100 0.410 0.000 1.384 33 Y CB 1.003 39.701 38.460 0.398 0.000 1.367 33 Y HN 0.110 nan 8.280 nan 0.000 0.525 34 R N 2.068 122.815 120.500 0.413 0.000 2.605 34 R HA 0.188 4.528 4.340 -0.000 0.000 0.291 34 R C -1.759 174.589 176.300 0.080 0.000 1.226 34 R CA -0.482 55.666 56.100 0.079 0.000 0.981 34 R CB 1.385 31.665 30.300 -0.032 0.000 1.215 34 R HN 0.925 nan 8.270 nan 0.000 0.428 35 Q N 2.866 122.709 119.800 0.071 0.000 2.235 35 Q HA 0.314 4.654 4.340 -0.000 0.000 0.250 35 Q C -1.162 174.851 176.000 0.023 0.000 0.909 35 Q CA -0.239 55.625 55.803 0.103 0.000 0.910 35 Q CB 1.330 30.202 28.738 0.224 0.000 1.223 35 Q HN 0.509 nan 8.270 nan 0.000 0.432 36 D N 1.000 121.438 120.400 0.063 0.000 2.596 36 D HA 0.295 4.935 4.640 -0.000 0.000 0.262 36 D C -1.289 175.038 176.300 0.046 0.000 1.210 36 D CA -0.399 53.638 54.000 0.061 0.000 0.873 36 D CB 2.052 42.931 40.800 0.131 0.000 1.408 36 D HN 0.399 nan 8.370 nan 0.000 0.441 37 T N 0.028 114.586 114.554 0.007 0.000 2.749 37 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 37 T C 1.172 175.808 174.700 -0.107 0.000 0.936 37 T CA 0.443 62.518 62.100 -0.041 0.000 1.060 37 T CB 1.053 69.887 68.868 -0.057 0.000 0.904 37 T HN 0.636 nan 8.240 nan 0.000 0.500 38 G N 2.242 110.965 108.800 -0.128 0.000 2.254 38 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 38 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 38 G C 0.746 175.477 174.900 -0.282 0.000 1.003 38 G CA 0.041 45.000 45.100 -0.236 0.000 0.622 38 G HN 0.711 nan 8.290 nan 0.000 0.507 39 H N 0.546 119.620 119.070 0.006 0.000 2.481 39 H HA 0.410 4.966 4.556 -0.000 0.000 0.291 39 H C 1.974 177.314 175.328 0.019 0.000 1.009 39 H CA 1.757 57.816 56.048 0.017 0.000 1.282 39 H CB 0.379 30.157 29.762 0.026 0.000 1.457 39 H HN 1.517 nan 8.280 nan 0.000 0.525 40 G N 1.269 110.146 108.800 0.128 0.000 2.512 40 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.240 40 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.240 40 G C -0.417 174.544 174.900 0.101 0.000 1.246 40 G CA -0.161 44.983 45.100 0.073 0.000 0.919 40 G HN 0.209 nan 8.290 nan 0.000 0.577 41 L N 1.028 122.297 121.223 0.076 0.000 2.367 41 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 41 L C 1.016 178.026 176.870 0.234 0.000 1.129 41 L CA -0.034 54.894 54.840 0.147 0.000 0.839 41 L CB 0.710 42.777 42.059 0.014 0.000 1.133 41 L HN 0.524 nan 8.230 nan 0.000 0.453 42 R N 2.968 123.656 120.500 0.314 0.000 2.574 42 R HA 0.444 4.784 4.340 -0.000 0.000 0.288 42 R C -1.364 175.066 176.300 0.216 0.000 1.004 42 R CA -1.104 55.133 56.100 0.228 0.000 0.895 42 R CB 2.493 32.856 30.300 0.105 0.000 1.191 42 R HN 0.303 nan 8.270 nan 0.000 0.444 43 L N 3.779 125.042 121.223 0.066 0.000 2.331 43 L HA 0.293 4.633 4.340 -0.000 0.000 0.278 43 L C 0.477 177.323 176.870 -0.040 0.000 1.106 43 L CA 0.596 55.335 54.840 -0.168 0.000 0.824 43 L CB 0.849 42.780 42.059 -0.212 0.000 1.142 43 L HN 0.734 nan 8.230 nan 0.000 0.443 44 I N 2.330 122.899 120.570 -0.002 0.000 3.300 44 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 44 I C -0.197 176.019 176.117 0.165 0.000 1.172 44 I CA -0.168 61.147 61.300 0.024 0.000 1.431 44 I CB 0.165 38.092 38.000 -0.122 0.000 1.240 44 I HN 0.568 nan 8.210 nan 0.000 0.453 45 H N -1.027 118.130 119.070 0.145 0.000 2.981 45 H HA 0.549 5.105 4.556 -0.000 0.000 0.327 45 H C -1.577 174.058 175.328 0.511 0.000 1.342 45 H CA -0.896 55.299 56.048 0.245 0.000 1.123 45 H CB 1.839 31.722 29.762 0.201 0.000 1.851 45 H HN 0.037 nan 8.280 nan 0.000 0.531 46 Y N -2.025 118.438 120.300 0.271 0.000 2.662 46 Y HA 0.642 5.192 4.550 -0.000 0.000 0.334 46 Y C -1.381 174.176 175.900 -0.571 0.000 1.185 46 Y CA -0.885 57.103 58.100 -0.186 0.000 1.074 46 Y CB 1.284 39.528 38.460 -0.360 0.000 1.330 46 Y HN 0.594 nan 8.280 nan 0.000 0.458 47 S N 0.561 115.711 115.700 -0.916 0.000 2.547 47 S HA 0.468 4.938 4.470 -0.000 0.000 0.281 47 S C -0.947 173.274 174.600 -0.632 0.000 1.118 47 S CA -0.549 57.173 58.200 -0.797 0.000 0.947 47 S CB 0.691 63.427 63.200 -0.774 0.000 1.053 47 S HN 0.665 nan 8.310 nan 0.000 0.482 48 Y N 2.971 123.090 120.300 -0.301 0.000 2.516 48 Y HA 0.386 4.936 4.550 -0.000 0.000 0.291 48 Y C 1.594 177.356 175.900 -0.229 0.000 1.131 48 Y CA 0.654 58.602 58.100 -0.255 0.000 1.281 48 Y CB 0.014 38.358 38.460 -0.194 0.000 1.013 48 Y HN 0.841 nan 8.280 nan 0.000 0.554 49 G N -1.672 107.074 108.800 -0.090 0.000 2.506 49 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 49 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 49 G C -1.426 173.426 174.900 -0.081 0.000 1.425 49 G CA -0.615 44.437 45.100 -0.080 0.000 0.788 49 G HN 0.154 nan 8.290 nan 0.000 0.490 50 A N -0.758 122.033 122.820 -0.049 0.000 2.567 50 A HA 0.526 4.846 4.320 -0.000 0.000 0.240 50 A C 1.759 179.335 177.584 -0.015 0.000 1.053 50 A CA 1.841 53.865 52.037 -0.021 0.000 0.755 50 A CB -0.378 18.619 19.000 -0.006 0.000 0.978 50 A HN 2.861 nan 8.150 nan 0.000 0.507 51 G N 1.043 109.843 108.800 -0.001 0.000 2.225 51 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 51 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 51 G C 0.714 175.608 174.900 -0.011 0.000 0.988 51 G CA 0.972 46.073 45.100 0.001 0.000 0.625 51 G HN 1.974 nan 8.290 nan 0.000 0.527 52 S N -0.571 115.107 115.700 -0.037 0.000 2.687 52 S HA 0.772 5.242 4.470 -0.000 0.000 0.283 52 S C -0.170 174.361 174.600 -0.115 0.000 1.170 52 S CA 1.037 59.197 58.200 -0.068 0.000 1.008 52 S CB 2.069 65.230 63.200 -0.066 0.000 1.026 52 S HN 1.636 nan 8.310 nan 0.000 0.541 53 T N 2.130 116.583 114.554 -0.168 0.000 4.063 53 T HA 0.307 4.657 4.350 -0.000 0.000 0.430 53 T C -2.200 172.324 174.700 -0.294 0.000 1.293 53 T CA -0.494 61.494 62.100 -0.186 0.000 1.109 53 T CB 0.798 69.695 68.868 0.048 0.000 1.320 53 T HN 0.619 nan 8.240 nan 0.000 0.456 54 E N 2.806 122.632 120.200 -0.623 0.000 2.227 54 E HA 0.603 4.952 4.350 -0.000 0.000 0.268 54 E C -0.397 175.768 176.600 -0.725 0.000 0.907 54 E CA -0.839 55.114 56.400 -0.746 0.000 0.786 54 E CB 1.524 30.517 29.700 -1.178 0.000 1.191 54 E HN 0.553 nan 8.360 nan 0.000 0.411 55 K N 0.529 120.638 120.400 -0.486 0.000 2.180 55 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 55 K C 0.441 176.918 176.600 -0.206 0.000 1.014 55 K CA -0.117 55.875 56.287 -0.492 0.000 0.913 55 K CB 0.828 33.157 32.500 -0.286 0.000 1.008 55 K HN 0.597 nan 8.250 nan 0.000 0.490 56 G N 0.071 108.798 108.800 -0.123 0.000 3.392 56 G HA2 0.026 3.985 3.960 -0.000 0.000 0.185 56 G HA3 0.026 3.985 3.960 -0.000 0.000 0.185 56 G C 0.034 174.948 174.900 0.023 0.000 1.206 56 G CA -0.163 44.989 45.100 0.087 0.000 0.776 56 G HN 0.551 nan 8.290 nan 0.000 0.697 57 D N 0.469 120.880 120.400 0.019 0.000 2.077 57 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 57 D C 1.400 177.700 176.300 0.000 0.000 0.983 57 D CA 1.372 55.381 54.000 0.015 0.000 0.841 57 D CB -0.031 40.782 40.800 0.023 0.000 0.992 57 D HN 0.355 nan 8.370 nan 0.000 0.450 58 I N -0.976 119.587 120.570 -0.011 0.000 2.692 58 I HA 0.276 4.446 4.170 -0.000 0.000 0.285 58 I C -2.232 173.882 176.117 -0.004 0.000 1.191 58 I CA -1.645 59.655 61.300 -0.001 0.000 1.128 58 I CB 1.561 39.560 38.000 -0.002 0.000 1.585 58 I HN -0.218 nan 8.210 nan 0.000 0.558 59 P HA 0.053 nan 4.420 nan 0.000 0.245 59 P C -0.213 177.226 177.300 0.232 0.000 1.212 59 P CA 0.244 63.390 63.100 0.078 0.000 0.774 59 P CB 0.057 31.700 31.700 -0.097 0.000 0.999 60 D N 0.249 120.758 120.400 0.182 0.000 2.417 60 D HA 0.355 4.995 4.640 -0.000 0.000 0.250 60 D C 1.617 178.097 176.300 0.300 0.000 1.166 60 D CA 1.470 55.585 54.000 0.192 0.000 0.881 60 D CB -0.069 40.801 40.800 0.117 0.000 1.164 60 D HN 0.130 nan 8.370 nan 0.000 0.467 61 G N 0.878 109.793 108.800 0.192 0.000 2.254 61 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.225 61 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.225 61 G C -0.127 174.742 174.900 -0.052 0.000 1.003 61 G CA -0.292 44.835 45.100 0.045 0.000 0.622 61 G HN 0.422 nan 8.290 nan 0.000 0.507 62 Y N -0.063 120.233 120.300 -0.007 0.000 2.596 62 Y HA 0.801 5.351 4.550 -0.000 0.000 0.326 62 Y C 0.725 176.533 175.900 -0.152 0.000 1.167 62 Y CA -0.992 57.041 58.100 -0.111 0.000 1.246 62 Y CB 1.432 39.809 38.460 -0.138 0.000 1.347 62 Y HN 0.133 nan 8.280 nan 0.000 0.515 63 K N 0.726 121.017 120.400 -0.182 0.000 2.618 63 K HA 0.627 4.947 4.320 -0.000 0.000 0.322 63 K C -1.683 174.697 176.600 -0.367 0.000 1.267 63 K CA -0.111 56.031 56.287 -0.240 0.000 1.083 63 K CB 0.343 32.790 32.500 -0.088 0.000 1.386 63 K HN 0.828 nan 8.250 nan 0.000 0.509 64 A N 1.583 124.054 122.820 -0.581 0.000 2.246 64 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 64 A C -0.450 177.065 177.584 -0.116 0.000 1.103 64 A CA -0.345 51.444 52.037 -0.412 0.000 0.844 64 A CB 1.464 20.141 19.000 -0.539 0.000 1.136 64 A HN 0.547 nan 8.150 nan 0.000 0.500 65 S N -1.532 114.128 115.700 -0.067 0.000 2.588 65 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 65 S C -0.890 173.876 174.600 0.276 0.000 1.130 65 S CA -0.651 57.599 58.200 0.082 0.000 0.855 65 S CB 1.489 64.692 63.200 0.005 0.000 1.116 65 S HN 0.815 nan 8.310 nan 0.000 0.472 66 R N 2.870 123.511 120.500 0.235 0.000 2.655 66 R HA 0.416 4.756 4.340 -0.000 0.000 0.261 66 R C -2.099 174.265 176.300 0.107 0.000 1.624 66 R CA -1.702 54.540 56.100 0.236 0.000 1.655 66 R CB 0.758 31.137 30.300 0.132 0.000 1.356 66 R HN 0.467 nan 8.270 nan 0.000 0.684 67 P HA -0.116 nan 4.420 nan 0.000 0.215 67 P C -0.175 177.150 177.300 0.042 0.000 1.153 67 P CA 1.013 64.144 63.100 0.053 0.000 0.853 67 P CB 0.395 32.123 31.700 0.047 0.000 0.788 68 S N -1.005 114.726 115.700 0.052 0.000 2.751 68 S HA 0.378 4.848 4.470 -0.000 0.000 0.310 68 S C 0.673 175.291 174.600 0.030 0.000 1.128 68 S CA -0.573 57.648 58.200 0.035 0.000 0.931 68 S CB 1.406 64.627 63.200 0.035 0.000 1.177 68 S HN 0.005 nan 8.310 nan 0.000 0.530 69 Q N -0.264 119.544 119.800 0.013 0.000 2.360 69 Q HA 0.213 4.553 4.340 -0.000 0.000 0.202 69 Q C 0.546 176.549 176.000 0.004 0.000 0.915 69 Q CA 0.667 56.467 55.803 -0.005 0.000 0.943 69 Q CB -0.366 28.363 28.738 -0.015 0.000 1.064 69 Q HN 0.883 nan 8.270 nan 0.000 0.511 70 E N -0.861 119.354 120.200 0.025 0.000 2.734 70 E HA 0.233 4.583 4.350 -0.000 0.000 0.211 70 E C -0.778 175.861 176.600 0.066 0.000 0.991 70 E CA -0.414 56.005 56.400 0.032 0.000 1.065 70 E CB 0.148 29.859 29.700 0.019 0.000 1.047 70 E HN 0.173 nan 8.360 nan 0.000 0.470 71 N N 0.700 119.462 118.700 0.103 0.000 2.578 71 N HA 0.206 4.946 4.740 -0.000 0.000 0.282 71 N C -2.321 173.352 175.510 0.271 0.000 1.119 71 N CA -0.572 52.573 53.050 0.158 0.000 0.948 71 N CB 1.238 39.793 38.487 0.113 0.000 1.546 71 N HN 0.101 nan 8.380 nan 0.000 0.525 72 F N 2.760 122.788 119.950 0.130 0.000 2.449 72 F HA 0.645 5.172 4.527 -0.000 0.000 0.342 72 F C -0.796 175.232 175.800 0.380 0.000 1.127 72 F CA -0.797 57.321 58.000 0.197 0.000 0.975 72 F CB 1.459 40.560 39.000 0.167 0.000 1.146 72 F HN 0.328 nan 8.300 nan 0.000 0.444 73 S N 6.696 122.402 115.700 0.010 0.000 2.478 73 S HA 0.536 5.006 4.470 -0.000 0.000 0.312 73 S C -1.030 173.230 174.600 -0.568 0.000 1.094 73 S CA -0.557 57.550 58.200 -0.155 0.000 1.081 73 S CB 1.434 64.583 63.200 -0.086 0.000 1.007 73 S HN 0.642 nan 8.310 nan 0.000 0.475 74 L N 4.820 125.427 121.223 -1.027 0.000 2.371 74 L HA 0.600 4.940 4.340 -0.000 0.000 0.272 74 L C -1.063 175.406 176.870 -0.668 0.000 1.124 74 L CA 0.179 54.360 54.840 -1.098 0.000 0.816 74 L CB 0.235 41.260 42.059 -1.722 0.000 1.129 74 L HN 0.611 nan 8.230 nan 0.000 0.448 75 I N 5.863 126.148 120.570 -0.474 0.000 2.468 75 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 75 I C -1.268 174.661 176.117 -0.314 0.000 1.039 75 I CA -0.673 60.417 61.300 -0.350 0.000 1.074 75 I CB 1.715 39.559 38.000 -0.261 0.000 1.228 75 I HN 0.358 nan 8.210 nan 0.000 0.436 76 L N 6.593 127.610 121.223 -0.344 0.000 2.259 76 L HA 0.314 4.654 4.340 -0.000 0.000 0.288 76 L C 0.999 177.717 176.870 -0.253 0.000 1.051 76 L CA 0.087 54.703 54.840 -0.373 0.000 0.824 76 L CB 0.658 42.449 42.059 -0.447 0.000 1.206 76 L HN 0.500 nan 8.230 nan 0.000 0.429 77 E N 3.059 123.134 120.200 -0.209 0.000 1.998 77 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 77 E C 0.046 176.566 176.600 -0.133 0.000 1.003 77 E CA 1.406 57.719 56.400 -0.145 0.000 0.829 77 E CB -0.063 29.570 29.700 -0.111 0.000 0.777 77 E HN 0.419 nan 8.360 nan 0.000 0.460 78 L N 1.282 122.427 121.223 -0.130 0.000 2.360 78 L HA 0.453 4.793 4.340 -0.000 0.000 0.265 78 L C -0.263 176.532 176.870 -0.125 0.000 1.066 78 L CA -1.065 53.711 54.840 -0.106 0.000 0.929 78 L CB 0.787 42.800 42.059 -0.077 0.000 1.306 78 L HN 0.072 nan 8.230 nan 0.000 0.434 79 A N 2.448 125.189 122.820 -0.130 0.000 2.555 79 A HA 0.428 4.747 4.320 -0.000 0.000 0.233 79 A C 0.594 178.129 177.584 -0.082 0.000 1.060 79 A CA 0.460 52.420 52.037 -0.128 0.000 0.759 79 A CB 0.073 19.010 19.000 -0.104 0.000 0.995 79 A HN 0.687 nan 8.150 nan 0.000 0.506 80 T N -0.983 113.531 114.554 -0.065 0.000 2.868 80 T HA 0.650 5.000 4.350 -0.000 0.000 0.306 80 T C -2.252 172.452 174.700 0.007 0.000 1.224 80 T CA -0.969 61.115 62.100 -0.026 0.000 1.012 80 T CB 1.952 70.806 68.868 -0.023 0.000 1.221 80 T HN 0.362 nan 8.240 nan 0.000 0.499 81 P HA -0.057 nan 4.420 nan 0.000 0.221 81 P C 1.096 178.435 177.300 0.063 0.000 1.145 81 P CA 0.766 63.896 63.100 0.049 0.000 0.795 81 P CB -0.104 31.625 31.700 0.049 0.000 0.775 82 S N -0.370 115.364 115.700 0.056 0.000 2.720 82 S HA 0.050 4.520 4.470 -0.000 0.000 0.222 82 S C 1.349 176.014 174.600 0.109 0.000 0.958 82 S CA 0.349 58.594 58.200 0.075 0.000 0.943 82 S CB -0.442 62.796 63.200 0.064 0.000 0.779 82 S HN 0.393 nan 8.310 nan 0.000 0.526 83 Q N 0.465 120.333 119.800 0.113 0.000 2.171 83 Q HA 0.143 4.483 4.340 -0.000 0.000 0.218 83 Q C -0.454 175.700 176.000 0.256 0.000 0.822 83 Q CA -0.008 55.912 55.803 0.196 0.000 0.987 83 Q CB 0.689 29.465 28.738 0.063 0.000 1.144 83 Q HN 0.208 nan 8.270 nan 0.000 0.494 84 T N 1.820 116.475 114.554 0.169 0.000 2.761 84 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 84 T C 0.155 174.923 174.700 0.113 0.000 0.934 84 T CA 0.164 62.364 62.100 0.167 0.000 1.091 84 T CB 0.741 69.688 68.868 0.131 0.000 0.896 84 T HN 0.403 nan 8.240 nan 0.000 0.515 85 S N 1.817 117.574 115.700 0.096 0.000 2.714 85 S HA 0.370 4.840 4.470 -0.000 0.000 0.282 85 S C -1.474 173.051 174.600 -0.124 0.000 1.209 85 S CA -0.951 57.214 58.200 -0.059 0.000 1.165 85 S CB 0.493 63.587 63.200 -0.175 0.000 1.267 85 S HN 0.430 nan 8.310 nan 0.000 0.447 86 V N 1.768 121.523 119.914 -0.265 0.000 2.448 86 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 86 V C -1.629 174.200 176.094 -0.442 0.000 1.025 86 V CA -0.396 61.728 62.300 -0.294 0.000 0.859 86 V CB 0.762 32.400 31.823 -0.309 0.000 0.988 86 V HN 0.731 nan 8.190 nan 0.000 0.431 87 Y N 4.214 124.440 120.300 -0.123 0.000 2.331 87 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 87 Y C -0.339 175.596 175.900 0.058 0.000 0.992 87 Y CA -0.611 57.569 58.100 0.134 0.000 1.121 87 Y CB 1.423 40.078 38.460 0.326 0.000 1.184 87 Y HN 0.499 nan 8.280 nan 0.000 0.469 88 F N 1.949 122.177 119.950 0.464 0.000 2.469 88 F HA 0.492 5.018 4.527 -0.000 0.000 0.332 88 F C -0.257 175.574 175.800 0.051 0.000 1.103 88 F CA -1.164 57.007 58.000 0.285 0.000 0.979 88 F CB 1.405 40.608 39.000 0.338 0.000 1.137 88 F HN 0.417 nan 8.300 nan 0.000 0.463 89 c N 4.214 122.751 118.600 -0.106 0.000 2.271 89 c HA 0.897 5.467 4.570 -0.000 0.000 0.323 89 c C -0.018 173.963 174.090 -0.183 0.000 1.245 89 c CA -0.347 55.631 56.329 -0.585 0.000 1.548 89 c CB -1.409 40.388 42.510 -1.188 0.000 2.214 89 c HN 0.897 nan 8.230 nan 0.000 0.477 90 A N 4.601 127.358 122.820 -0.105 0.000 2.294 90 A HA 0.861 5.180 4.320 -0.000 0.000 0.330 90 A C -0.110 177.514 177.584 0.067 0.000 1.133 90 A CA -0.243 51.685 52.037 -0.182 0.000 0.836 90 A CB 1.238 19.831 19.000 -0.678 0.000 1.190 90 A HN 1.314 nan 8.150 nan 0.000 0.492 91 S N -0.055 115.682 115.700 0.063 0.000 2.542 91 S HA 0.868 5.338 4.470 -0.000 0.000 0.293 91 S C -0.280 174.422 174.600 0.170 0.000 1.089 91 S CA 0.236 58.547 58.200 0.185 0.000 0.961 91 S CB 1.560 64.879 63.200 0.199 0.000 1.062 91 S HN 2.269 nan 8.310 nan 0.000 0.483 92 G N 2.101 110.952 108.800 0.086 0.000 2.451 92 G HA2 0.439 4.399 3.960 -0.000 0.000 0.292 92 G HA3 0.439 4.399 3.960 -0.000 0.000 0.292 92 G C -2.140 172.486 174.900 -0.457 0.000 1.427 92 G CA -0.732 44.126 45.100 -0.404 0.000 0.792 92 G HN 0.619 nan 8.290 nan 0.000 0.498 93 D N 0.030 120.069 120.400 -0.601 0.000 2.348 93 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 93 D C 1.016 177.131 176.300 -0.308 0.000 1.110 93 D CA 0.532 54.250 54.000 -0.470 0.000 0.967 93 D CB 1.633 42.053 40.800 -0.633 0.000 1.139 93 D HN 0.634 nan 8.370 nan 0.000 0.466 94 A N 0.113 122.700 122.820 -0.390 0.000 2.366 94 A HA 0.270 4.590 4.320 -0.000 0.000 0.250 94 A C -0.097 177.294 177.584 -0.322 0.000 1.099 94 A CA -0.152 51.558 52.037 -0.545 0.000 0.794 94 A CB -0.283 18.128 19.000 -0.981 0.000 1.056 94 A HN 0.899 nan 8.150 nan 0.000 0.499 95 W N -1.298 120.073 121.300 0.119 0.000 3.207 95 W HA -0.140 4.520 4.660 -0.000 0.000 0.291 95 W C 1.025 177.668 176.519 0.206 0.000 1.105 95 W CA 0.666 58.113 57.345 0.170 0.000 0.612 95 W CB -1.723 27.870 29.460 0.222 0.000 2.140 95 W HN 2.127 nan 8.180 nan 0.000 1.420 96 G N -0.549 108.458 108.800 0.345 0.000 3.265 96 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.488 96 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.488 96 G C -0.511 174.555 174.900 0.277 0.000 0.742 96 G CA 0.192 45.434 45.100 0.236 0.000 0.841 96 G HN 0.403 nan 8.290 nan 0.000 0.457 97 Y N 1.450 121.715 120.300 -0.058 0.000 3.208 97 Y HA 0.388 4.937 4.550 -0.000 0.000 0.205 97 Y C 1.132 176.988 175.900 -0.073 0.000 0.923 97 Y CA 0.774 58.840 58.100 -0.057 0.000 1.596 97 Y CB 0.550 38.958 38.460 -0.086 0.000 1.478 97 Y HN 0.652 nan 8.280 nan 0.000 0.409 98 E N 0.132 120.351 120.200 0.031 0.000 2.343 98 E HA 0.321 4.671 4.350 -0.000 0.000 0.286 98 E C -1.583 174.869 176.600 -0.247 0.000 0.915 98 E CA -0.561 55.819 56.400 -0.032 0.000 0.784 98 E CB 2.019 31.778 29.700 0.099 0.000 1.251 98 E HN 0.104 nan 8.360 nan 0.000 0.407 99 Q N 1.924 121.615 119.800 -0.181 0.000 2.257 99 Q HA 0.337 4.677 4.340 -0.000 0.000 0.255 99 Q C -0.930 175.012 176.000 -0.097 0.000 0.920 99 Q CA -0.450 55.152 55.803 -0.335 0.000 0.927 99 Q CB 1.588 29.980 28.738 -0.576 0.000 1.229 99 Q HN 0.544 nan 8.270 nan 0.000 0.433 100 Y N 2.460 122.689 120.300 -0.118 0.000 2.404 100 Y HA 0.226 4.775 4.550 -0.000 0.000 0.344 100 Y C -0.097 175.739 175.900 -0.106 0.000 0.970 100 Y CA -0.982 57.108 58.100 -0.016 0.000 1.180 100 Y CB 0.510 39.016 38.460 0.076 0.000 1.138 100 Y HN 0.532 nan 8.280 nan 0.000 0.510 101 F N 1.353 121.356 119.950 0.088 0.000 2.399 101 F HA 0.398 4.925 4.527 -0.000 0.000 0.313 101 F C 1.176 177.004 175.800 0.048 0.000 1.202 101 F CA -0.142 57.859 58.000 0.001 0.000 1.192 101 F CB 0.459 39.351 39.000 -0.181 0.000 1.256 101 F HN 0.413 nan 8.300 nan 0.000 0.558 102 G N 0.269 109.264 108.800 0.324 0.000 2.511 102 G HA2 0.393 4.353 3.960 -0.000 0.000 0.316 102 G HA3 0.393 4.353 3.960 -0.000 0.000 0.316 102 G C -1.896 173.201 174.900 0.328 0.000 1.210 102 G CA -1.165 44.081 45.100 0.244 0.000 0.969 102 G HN 0.423 nan 8.290 nan 0.000 0.492 103 P HA 0.045 nan 4.420 nan 0.000 0.216 103 P C 0.889 178.342 177.300 0.256 0.000 1.150 103 P CA 1.777 64.997 63.100 0.199 0.000 0.837 103 P CB 0.148 31.914 31.700 0.110 0.000 0.786 104 G N -2.086 106.808 108.800 0.158 0.000 2.392 104 G HA2 0.161 4.121 3.960 -0.000 0.000 0.677 104 G HA3 0.161 4.121 3.960 -0.000 0.000 0.677 104 G C -1.407 173.417 174.900 -0.127 0.000 1.334 104 G CA -0.590 44.395 45.100 -0.192 0.000 0.961 104 G HN 0.190 nan 8.290 nan 0.000 0.616 105 T N 0.654 115.093 114.554 -0.191 0.000 3.105 105 T HA 0.611 4.961 4.350 -0.000 0.000 0.321 105 T C -0.194 174.451 174.700 -0.091 0.000 1.135 105 T CA -0.726 61.332 62.100 -0.069 0.000 1.053 105 T CB 1.648 70.575 68.868 0.098 0.000 1.133 105 T HN 0.681 nan 8.240 nan 0.000 0.463 106 R N 1.747 122.130 120.500 -0.195 0.000 2.346 106 R HA 0.733 5.073 4.340 -0.000 0.000 0.311 106 R C -1.220 174.994 176.300 -0.143 0.000 0.983 106 R CA -0.849 55.118 56.100 -0.222 0.000 0.880 106 R CB 1.241 31.252 30.300 -0.482 0.000 1.100 106 R HN 0.344 nan 8.270 nan 0.000 0.453 107 L N 1.588 122.875 121.223 0.107 0.000 2.410 107 L HA 0.538 4.878 4.340 -0.000 0.000 0.270 107 L C -1.203 175.816 176.870 0.249 0.000 0.983 107 L CA 0.056 55.003 54.840 0.178 0.000 0.822 107 L CB 2.568 44.738 42.059 0.185 0.000 1.285 107 L HN 0.560 nan 8.230 nan 0.000 0.409 108 T N 3.836 118.541 114.554 0.251 0.000 2.886 108 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 108 T C -1.113 173.666 174.700 0.132 0.000 1.012 108 T CA -0.512 61.710 62.100 0.204 0.000 0.982 108 T CB 1.798 70.786 68.868 0.199 0.000 1.018 108 T HN 0.339 nan 8.240 nan 0.000 0.451 109 V N 4.370 124.349 119.914 0.110 0.000 2.588 109 V HA 0.685 4.805 4.120 -0.000 0.000 0.304 109 V C -0.775 175.365 176.094 0.076 0.000 1.042 109 V CA -0.789 61.553 62.300 0.069 0.000 0.877 109 V CB 1.493 33.340 31.823 0.041 0.000 0.996 109 V HN 0.727 nan 8.190 nan 0.000 0.425 110 L N 3.288 124.542 121.223 0.053 0.000 2.434 110 L HA 0.581 4.921 4.340 -0.000 0.000 0.260 110 L C 1.117 177.984 176.870 -0.004 0.000 0.983 110 L CA -0.758 54.109 54.840 0.046 0.000 0.820 110 L CB 2.196 44.293 42.059 0.062 0.000 1.361 110 L HN 0.674 nan 8.230 nan 0.000 0.410 111 E N 1.231 121.424 120.200 -0.012 0.000 1.998 111 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 111 E C -0.149 176.411 176.600 -0.066 0.000 1.003 111 E CA 1.132 57.511 56.400 -0.034 0.000 0.829 111 E CB -0.762 28.922 29.700 -0.027 0.000 0.777 111 E HN 0.781 nan 8.360 nan 0.000 0.460 112 D N 0.601 120.947 120.400 -0.090 0.000 2.372 112 D HA 0.078 4.718 4.640 -0.000 0.000 0.243 112 D C 1.069 177.269 176.300 -0.167 0.000 1.297 112 D CA -0.452 53.465 54.000 -0.137 0.000 0.958 112 D CB 0.884 41.588 40.800 -0.160 0.000 1.114 112 D HN 0.103 nan 8.370 nan 0.000 0.496 113 L N -1.412 119.671 121.223 -0.234 0.000 2.526 113 L HA 0.222 4.562 4.340 -0.000 0.000 0.210 113 L C 0.007 176.687 176.870 -0.317 0.000 1.048 113 L CA 0.371 55.064 54.840 -0.244 0.000 0.852 113 L CB -0.192 41.718 42.059 -0.247 0.000 1.128 113 L HN 0.226 nan 8.230 nan 0.000 0.482 114 R N 1.327 121.558 120.500 -0.448 0.000 2.370 114 R HA 0.254 4.594 4.340 -0.000 0.000 0.309 114 R C 0.098 176.201 176.300 -0.329 0.000 1.059 114 R CA 0.477 56.309 56.100 -0.447 0.000 0.981 114 R CB 0.290 30.227 30.300 -0.606 0.000 0.972 114 R HN 0.182 nan 8.270 nan 0.000 0.437 115 D N 0.171 120.406 120.400 -0.275 0.000 3.538 115 D HA -0.083 4.557 4.640 -0.000 0.000 0.543 115 D C -0.733 175.419 176.300 -0.246 0.000 0.411 115 D CA 0.197 53.952 54.000 -0.409 0.000 0.983 115 D CB 0.115 40.399 40.800 -0.860 0.000 1.426 115 D HN 0.200 nan 8.370 nan 0.000 0.238 116 V N 2.451 122.311 119.914 -0.090 0.000 2.479 116 V HA 0.401 4.521 4.120 -0.000 0.000 0.281 116 V C 0.355 176.587 176.094 0.230 0.000 1.031 116 V CA 0.891 63.299 62.300 0.179 0.000 1.038 116 V CB 1.179 33.127 31.823 0.208 0.000 0.981 116 V HN 0.068 nan 8.190 nan 0.000 0.478 117 T N 7.624 122.352 114.554 0.290 0.000 2.916 117 T HA 0.438 4.788 4.350 -0.000 0.000 0.298 117 T C -2.715 171.932 174.700 -0.089 0.000 1.031 117 T CA -0.998 61.178 62.100 0.127 0.000 0.993 117 T CB 2.403 71.339 68.868 0.114 0.000 1.045 117 T HN 0.433 nan 8.240 nan 0.000 0.454 118 P HA 0.226 nan 4.420 nan 0.000 0.271 118 P C -2.705 174.367 177.300 -0.379 0.000 1.244 118 P CA -1.195 61.315 63.100 -0.983 0.000 0.793 118 P CB -0.449 30.847 31.700 -0.672 0.000 0.984 119 P HA 0.267 nan 4.420 nan 0.000 0.278 119 P C -0.568 176.704 177.300 -0.048 0.000 1.258 119 P CA -0.404 62.643 63.100 -0.088 0.000 0.811 119 P CB 0.948 32.414 31.700 -0.391 0.000 1.063 120 K N 0.809 121.242 120.400 0.056 0.000 2.655 120 K HA 0.265 4.585 4.320 -0.000 0.000 0.213 120 K C 0.114 176.747 176.600 0.055 0.000 1.126 120 K CA -0.670 55.643 56.287 0.044 0.000 1.076 120 K CB 0.538 33.083 32.500 0.075 0.000 1.644 120 K HN 0.194 nan 8.250 nan 0.000 0.523 121 V N 1.752 121.673 119.914 0.011 0.000 3.178 121 V HA 0.049 4.169 4.120 -0.000 0.000 0.306 121 V C -0.289 175.831 176.094 0.043 0.000 1.107 121 V CA 0.697 63.013 62.300 0.025 0.000 1.195 121 V CB 1.012 32.815 31.823 -0.034 0.000 0.993 121 V HN 0.758 nan 8.190 nan 0.000 0.493 122 S N 5.682 121.430 115.700 0.080 0.000 2.582 122 S HA 0.347 4.817 4.470 -0.000 0.000 0.296 122 S C -1.133 173.524 174.600 0.095 0.000 1.118 122 S CA -0.694 57.524 58.200 0.030 0.000 0.947 122 S CB 0.521 63.702 63.200 -0.032 0.000 1.131 122 S HN 1.007 nan 8.310 nan 0.000 0.453 123 L N 3.283 124.542 121.223 0.060 0.000 2.312 123 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 123 L C -1.498 175.425 176.870 0.088 0.000 1.070 123 L CA -0.768 54.201 54.840 0.214 0.000 0.805 123 L CB 0.426 42.633 42.059 0.245 0.000 1.174 123 L HN 0.737 nan 8.230 nan 0.000 0.434 124 F N 2.685 122.742 119.950 0.178 0.000 2.415 124 F HA 0.358 4.885 4.527 -0.000 0.000 0.348 124 F C 0.284 176.159 175.800 0.125 0.000 1.119 124 F CA -0.647 57.429 58.000 0.128 0.000 1.069 124 F CB 1.211 40.265 39.000 0.090 0.000 1.124 124 F HN 0.433 nan 8.300 nan 0.000 0.472 125 E N 4.644 124.981 120.200 0.227 0.000 2.259 125 E HA 0.256 4.606 4.350 -0.000 0.000 0.281 125 E C -2.040 174.537 176.600 -0.039 0.000 1.037 125 E CA -1.796 54.705 56.400 0.168 0.000 0.854 125 E CB 0.356 30.198 29.700 0.236 0.000 1.051 125 E HN 0.335 nan 8.360 nan 0.000 0.409 126 P HA -0.113 nan 4.420 nan 0.000 0.273 126 P C -0.637 176.494 177.300 -0.282 0.000 1.237 126 P CA 0.252 63.122 63.100 -0.383 0.000 0.813 126 P CB 0.469 31.724 31.700 -0.740 0.000 0.930 127 S N -0.227 115.336 115.700 -0.228 0.000 2.646 127 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 127 S C 1.031 175.513 174.600 -0.197 0.000 1.222 127 S CA -0.627 57.481 58.200 -0.154 0.000 1.014 127 S CB 1.104 64.242 63.200 -0.104 0.000 0.991 127 S HN 0.345 nan 8.310 nan 0.000 0.533 128 K N 0.889 121.211 120.400 -0.130 0.000 2.418 128 K HA 0.135 4.455 4.320 -0.000 0.000 0.195 128 K C 1.779 178.322 176.600 -0.094 0.000 1.035 128 K CA 0.503 56.721 56.287 -0.115 0.000 1.003 128 K CB -0.172 32.299 32.500 -0.047 0.000 0.793 128 K HN 0.664 nan 8.250 nan 0.000 0.494 129 A N 0.904 123.672 122.820 -0.086 0.000 1.897 129 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 129 A C 1.974 179.509 177.584 -0.081 0.000 1.181 129 A CA 1.330 53.326 52.037 -0.068 0.000 0.620 129 A CB -0.347 18.620 19.000 -0.055 0.000 0.821 129 A HN 0.415 nan 8.150 nan 0.000 0.443 130 E N 0.370 120.503 120.200 -0.112 0.000 2.031 130 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 130 E C 1.955 178.483 176.600 -0.120 0.000 0.994 130 E CA 1.716 58.046 56.400 -0.118 0.000 0.800 130 E CB -0.330 29.279 29.700 -0.152 0.000 0.752 130 E HN 0.762 nan 8.360 nan 0.000 0.447 131 I N -1.621 118.854 120.570 -0.159 0.000 2.567 131 I HA -0.097 4.073 4.170 -0.000 0.000 0.257 131 I C 2.227 178.294 176.117 -0.082 0.000 1.184 131 I CA 1.307 62.516 61.300 -0.152 0.000 1.451 131 I CB -0.272 37.590 38.000 -0.230 0.000 1.089 131 I HN -0.008 nan 8.210 nan 0.000 0.441 132 A N 1.111 123.894 122.820 -0.062 0.000 2.081 132 A HA 0.032 4.351 4.320 -0.000 0.000 0.214 132 A C 1.889 179.459 177.584 -0.024 0.000 1.158 132 A CA 0.913 52.934 52.037 -0.027 0.000 0.724 132 A CB -0.599 18.388 19.000 -0.022 0.000 0.826 132 A HN 0.597 nan 8.150 nan 0.000 0.463 133 N N -0.912 117.766 118.700 -0.037 0.000 2.358 133 N HA 0.007 4.747 4.740 -0.000 0.000 0.209 133 N C 1.223 176.716 175.510 -0.028 0.000 1.033 133 N CA 0.290 53.322 53.050 -0.030 0.000 1.021 133 N CB -0.082 38.384 38.487 -0.035 0.000 1.244 133 N HN -0.028 nan 8.380 nan 0.000 0.523 134 K N 0.977 121.354 120.400 -0.037 0.000 2.366 134 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 134 K C -0.270 176.311 176.600 -0.032 0.000 1.044 134 K CA 0.575 56.842 56.287 -0.033 0.000 0.973 134 K CB 0.127 32.603 32.500 -0.040 0.000 0.767 134 K HN 0.243 nan 8.250 nan 0.000 0.475 135 Q N -0.010 119.764 119.800 -0.042 0.000 2.451 135 Q HA -0.158 4.182 4.340 -0.000 0.000 0.292 135 Q C -1.076 174.894 176.000 -0.050 0.000 1.390 135 Q CA 0.842 56.621 55.803 -0.039 0.000 0.753 135 Q CB -1.783 26.950 28.738 -0.007 0.000 1.128 135 Q HN 0.307 nan 8.270 nan 0.000 0.402 136 K N -0.594 119.757 120.400 -0.082 0.000 2.543 136 K HA 0.786 5.106 4.320 -0.000 0.000 0.255 136 K C -0.924 175.588 176.600 -0.146 0.000 0.934 136 K CA -0.134 56.101 56.287 -0.086 0.000 0.810 136 K CB 2.096 34.553 32.500 -0.072 0.000 1.315 136 K HN 0.196 nan 8.250 nan 0.000 0.433 137 A N 1.477 124.204 122.820 -0.155 0.000 2.317 137 A HA 0.676 4.996 4.320 -0.000 0.000 0.327 137 A C -0.706 176.752 177.584 -0.211 0.000 1.178 137 A CA -0.502 51.364 52.037 -0.286 0.000 0.817 137 A CB 1.108 19.837 19.000 -0.451 0.000 1.189 137 A HN 0.514 nan 8.150 nan 0.000 0.489 138 T N 3.418 117.826 114.554 -0.243 0.000 2.892 138 T HA 0.482 4.832 4.350 -0.000 0.000 0.311 138 T C -0.436 174.163 174.700 -0.168 0.000 1.033 138 T CA -0.146 61.844 62.100 -0.183 0.000 0.991 138 T CB 0.198 68.977 68.868 -0.148 0.000 0.981 138 T HN 0.416 nan 8.240 nan 0.000 0.457 139 L N 3.012 124.146 121.223 -0.149 0.000 2.418 139 L HA 0.647 4.987 4.340 -0.000 0.000 0.265 139 L C -0.047 176.838 176.870 0.025 0.000 1.143 139 L CA -0.507 54.318 54.840 -0.025 0.000 0.809 139 L CB 0.817 42.902 42.059 0.043 0.000 1.124 139 L HN 0.312 nan 8.230 nan 0.000 0.456 140 V N 0.837 120.894 119.914 0.238 0.000 2.525 140 V HA 0.261 4.381 4.120 -0.000 0.000 0.299 140 V C -0.797 175.596 176.094 0.499 0.000 1.034 140 V CA -0.628 61.834 62.300 0.270 0.000 0.863 140 V CB 1.780 33.617 31.823 0.023 0.000 0.999 140 V HN 0.877 nan 8.190 nan 0.000 0.423 141 c N 7.265 126.210 118.600 0.575 0.000 2.255 141 c HA 0.781 5.351 4.570 -0.000 0.000 0.326 141 c C -0.211 174.025 174.090 0.245 0.000 1.258 141 c CA -0.466 56.102 56.329 0.398 0.000 1.676 141 c CB -0.347 42.216 42.510 0.088 0.000 2.314 141 c HN 0.876 nan 8.230 nan 0.000 0.509 142 L N 6.281 127.673 121.223 0.281 0.000 2.334 142 L HA 0.917 5.257 4.340 -0.000 0.000 0.273 142 L C -0.231 176.758 176.870 0.199 0.000 1.013 142 L CA 0.074 55.039 54.840 0.209 0.000 0.816 142 L CB 1.707 43.887 42.059 0.200 0.000 1.278 142 L HN 0.785 nan 8.230 nan 0.000 0.431 143 A N 4.770 127.708 122.820 0.196 0.000 2.422 143 A HA 0.913 5.233 4.320 -0.000 0.000 0.302 143 A C -1.174 176.662 177.584 0.420 0.000 1.041 143 A CA -0.662 51.488 52.037 0.188 0.000 0.708 143 A CB 1.439 20.437 19.000 -0.004 0.000 1.257 143 A HN 0.862 nan 8.150 nan 0.000 0.414 144 R N 0.405 121.158 120.500 0.421 0.000 2.716 144 R HA 0.748 5.087 4.340 -0.000 0.000 0.271 144 R C 0.404 176.963 176.300 0.432 0.000 1.028 144 R CA -0.253 56.148 56.100 0.502 0.000 0.883 144 R CB 0.922 31.390 30.300 0.280 0.000 1.250 144 R HN 2.270 nan 8.270 nan 0.000 0.465 145 G N 0.208 109.203 108.800 0.326 0.000 2.179 145 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 145 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 145 G C -0.417 174.674 174.900 0.317 0.000 0.990 145 G CA 0.159 45.414 45.100 0.257 0.000 0.646 145 G HN 0.656 nan 8.290 nan 0.000 0.517 146 F N -0.805 119.264 119.950 0.198 0.000 2.399 146 F HA 0.875 5.401 4.527 -0.000 0.000 0.334 146 F C 0.728 176.742 175.800 0.356 0.000 1.097 146 F CA -2.795 55.382 58.000 0.295 0.000 1.076 146 F CB 0.762 39.990 39.000 0.379 0.000 1.162 146 F HN -0.143 nan 8.300 nan 0.000 0.495 147 F N 1.571 121.659 119.950 0.230 0.000 2.208 147 F HA 0.395 4.922 4.527 -0.000 0.000 0.282 147 F C -1.779 174.099 175.800 0.129 0.000 1.071 147 F CA -0.262 57.763 58.000 0.041 0.000 1.228 147 F CB -0.778 38.243 39.000 0.035 0.000 1.088 147 F HN 0.298 nan 8.300 nan 0.000 0.512 148 P HA 0.079 nan 4.420 nan 0.000 0.274 148 P C -1.159 176.175 177.300 0.057 0.000 1.291 148 P CA -0.017 63.056 63.100 -0.045 0.000 0.815 148 P CB 0.098 31.552 31.700 -0.410 0.000 0.897 149 D N 2.353 122.878 120.400 0.207 0.000 2.817 149 D HA -0.132 4.508 4.640 -0.000 0.000 0.226 149 D C 0.055 176.579 176.300 0.373 0.000 1.080 149 D CA 0.323 54.512 54.000 0.315 0.000 1.114 149 D CB -0.840 40.003 40.800 0.072 0.000 1.159 149 D HN 0.587 nan 8.370 nan 0.000 0.449 150 H N -0.447 118.714 119.070 0.152 0.000 2.519 150 H HA 0.144 4.700 4.556 -0.000 0.000 0.289 150 H C 0.577 175.975 175.328 0.116 0.000 1.040 150 H CA -0.741 55.360 56.048 0.088 0.000 1.165 150 H CB 0.788 30.560 29.762 0.017 0.000 1.462 150 H HN 0.195 nan 8.280 nan 0.000 0.555 151 V N 0.066 120.122 119.914 0.238 0.000 2.811 151 V HA 0.154 4.273 4.120 -0.000 0.000 0.302 151 V C 0.026 176.190 176.094 0.117 0.000 1.063 151 V CA -0.470 61.902 62.300 0.119 0.000 1.088 151 V CB 1.336 33.157 31.823 -0.002 0.000 0.982 151 V HN 0.340 nan 8.190 nan 0.000 0.485 152 E N 5.016 125.260 120.200 0.074 0.000 2.621 152 E HA 0.437 4.787 4.350 -0.000 0.000 0.263 152 E C -0.644 175.977 176.600 0.035 0.000 1.033 152 E CA -0.526 55.922 56.400 0.081 0.000 0.778 152 E CB 1.574 31.352 29.700 0.130 0.000 1.426 152 E HN 0.861 nan 8.360 nan 0.000 0.394 153 L N 0.072 121.295 121.223 0.001 0.000 2.399 153 L HA 0.802 5.142 4.340 -0.000 0.000 0.266 153 L C -0.167 176.654 176.870 -0.083 0.000 1.114 153 L CA -0.339 54.461 54.840 -0.067 0.000 0.804 153 L CB 1.279 43.262 42.059 -0.127 0.000 1.146 153 L HN 0.406 nan 8.230 nan 0.000 0.451 154 S N -0.059 115.550 115.700 -0.153 0.000 2.535 154 S HA 0.522 4.992 4.470 -0.000 0.000 0.272 154 S C -1.598 172.848 174.600 -0.257 0.000 1.149 154 S CA -0.841 57.254 58.200 -0.175 0.000 0.888 154 S CB 0.507 63.641 63.200 -0.111 0.000 1.110 154 S HN 0.678 nan 8.310 nan 0.000 0.463 155 W N 0.935 122.156 121.300 -0.131 0.000 2.315 155 W HA 0.625 5.284 4.660 -0.000 0.000 0.316 155 W C -0.926 175.461 176.519 -0.220 0.000 1.211 155 W CA 0.004 57.317 57.345 -0.053 0.000 1.201 155 W CB 0.731 30.169 29.460 -0.035 0.000 1.184 155 W HN 0.669 nan 8.180 nan 0.000 0.544 156 W N 3.268 124.640 121.300 0.121 0.000 2.362 156 W HA 0.546 5.206 4.660 -0.000 0.000 0.316 156 W C -1.124 175.378 176.519 -0.029 0.000 1.024 156 W CA -0.893 56.456 57.345 0.008 0.000 1.270 156 W CB 1.163 30.583 29.460 -0.066 0.000 1.273 156 W HN -0.165 nan 8.180 nan 0.000 0.424 157 V N 5.309 125.271 119.914 0.081 0.000 2.334 157 V HA 0.208 4.327 4.120 -0.000 0.000 0.281 157 V C 0.071 176.135 176.094 -0.052 0.000 1.016 157 V CA -1.060 61.184 62.300 -0.094 0.000 0.832 157 V CB 0.875 32.608 31.823 -0.150 0.000 0.999 157 V HN 0.689 nan 8.190 nan 0.000 0.439 158 N N 4.124 122.761 118.700 -0.105 0.000 2.738 158 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 158 N C 1.012 176.520 175.510 -0.003 0.000 1.047 158 N CA 1.252 54.267 53.050 -0.058 0.000 0.707 158 N CB -0.890 37.595 38.487 -0.003 0.000 0.937 158 N HN 1.519 nan 8.380 nan 0.000 0.545 159 G N -0.464 108.337 108.800 0.002 0.000 2.246 159 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 159 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 159 G C -0.164 174.927 174.900 0.319 0.000 1.055 159 G CA 0.980 46.146 45.100 0.109 0.000 0.851 159 G HN 0.784 nan 8.290 nan 0.000 0.500 160 K N -0.333 120.298 120.400 0.386 0.000 2.543 160 K HA 0.446 4.766 4.320 -0.000 0.000 0.255 160 K C -0.542 175.891 176.600 -0.279 0.000 0.934 160 K CA -0.818 55.553 56.287 0.141 0.000 0.810 160 K CB 1.451 33.974 32.500 0.038 0.000 1.315 160 K HN 0.178 nan 8.250 nan 0.000 0.433 161 E N 2.985 122.651 120.200 -0.889 0.000 2.316 161 E HA 0.260 4.610 4.350 -0.000 0.000 0.275 161 E C -0.751 175.556 176.600 -0.488 0.000 1.029 161 E CA -0.684 55.031 56.400 -1.142 0.000 0.871 161 E CB 1.016 29.985 29.700 -1.218 0.000 1.022 161 E HN 0.403 nan 8.360 nan 0.000 0.418 162 V N 2.126 121.778 119.914 -0.436 0.000 2.914 162 V HA 0.455 4.575 4.120 -0.000 0.000 0.314 162 V C -0.646 175.216 176.094 -0.388 0.000 1.084 162 V CA -0.466 61.694 62.300 -0.234 0.000 0.963 162 V CB 1.723 33.467 31.823 -0.132 0.000 1.025 162 V HN 0.859 nan 8.190 nan 0.000 0.432 163 H N 0.880 119.909 119.070 -0.068 0.000 3.266 163 H HA 0.236 4.792 4.556 -0.000 0.000 0.246 163 H C 1.452 176.753 175.328 -0.045 0.000 0.998 163 H CA 0.693 56.718 56.048 -0.037 0.000 1.152 163 H CB 0.357 30.094 29.762 -0.042 0.000 1.466 163 H HN 0.798 nan 8.280 nan 0.000 0.481 164 S N 0.985 116.717 115.700 0.053 0.000 3.829 164 S HA 0.402 4.872 4.470 -0.000 0.000 0.250 164 S C 1.163 175.730 174.600 -0.054 0.000 1.263 164 S CA 0.347 58.543 58.200 -0.007 0.000 0.955 164 S CB -0.694 62.492 63.200 -0.024 0.000 1.611 164 S HN 0.698 nan 8.310 nan 0.000 0.483 165 G N 0.519 109.286 108.800 -0.055 0.000 2.161 165 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.140 165 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.140 165 G C -0.371 174.452 174.900 -0.129 0.000 1.040 165 G CA -0.275 44.770 45.100 -0.092 0.000 0.735 165 G HN 0.770 nan 8.290 nan 0.000 0.496 166 V N 0.237 120.100 119.914 -0.085 0.000 2.864 166 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 166 V C 0.062 176.150 176.094 -0.009 0.000 1.073 166 V CA -0.283 61.964 62.300 -0.089 0.000 0.956 166 V CB 2.027 33.845 31.823 -0.007 0.000 1.023 166 V HN 0.611 nan 8.190 nan 0.000 0.435 167 S N 1.799 117.509 115.700 0.016 0.000 2.614 167 S HA 0.769 5.239 4.470 -0.000 0.000 0.275 167 S C -0.765 173.897 174.600 0.102 0.000 1.161 167 S CA -0.303 57.924 58.200 0.046 0.000 0.969 167 S CB 1.653 64.858 63.200 0.008 0.000 1.059 167 S HN 0.858 nan 8.310 nan 0.000 0.482 168 T N 2.930 117.553 114.554 0.115 0.000 2.896 168 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 168 T C -1.752 173.018 174.700 0.117 0.000 1.108 168 T CA -0.865 61.319 62.100 0.139 0.000 1.004 168 T CB 1.303 70.274 68.868 0.171 0.000 1.159 168 T HN 0.516 nan 8.240 nan 0.000 0.499 169 D N 2.930 123.412 120.400 0.136 0.000 2.338 169 D HA 0.243 4.883 4.640 -0.000 0.000 0.255 169 D C -1.400 174.992 176.300 0.154 0.000 1.237 169 D CA -1.746 52.359 54.000 0.176 0.000 0.883 169 D CB 1.278 42.249 40.800 0.285 0.000 1.087 169 D HN 0.168 nan 8.370 nan 0.000 0.485 170 P HA -0.174 nan 4.420 nan 0.000 0.216 170 P C 0.300 177.630 177.300 0.049 0.000 1.154 170 P CA 1.248 64.391 63.100 0.071 0.000 0.865 170 P CB 0.352 32.078 31.700 0.043 0.000 0.789 171 Q N -0.657 119.154 119.800 0.019 0.000 2.274 171 Q HA 0.587 4.927 4.340 -0.000 0.000 0.260 171 Q C -0.944 175.016 176.000 -0.067 0.000 0.974 171 Q CA -0.930 54.827 55.803 -0.077 0.000 0.876 171 Q CB 1.081 29.701 28.738 -0.196 0.000 1.297 171 Q HN 0.040 nan 8.270 nan 0.000 0.446 172 A N 3.550 126.310 122.820 -0.101 0.000 2.488 172 A HA 0.249 4.569 4.320 -0.000 0.000 0.249 172 A C -0.965 176.492 177.584 -0.212 0.000 1.083 172 A CA 0.019 52.036 52.037 -0.033 0.000 0.768 172 A CB -0.134 18.822 19.000 -0.074 0.000 1.017 172 A HN 0.706 nan 8.150 nan 0.000 0.496 173 Y N 1.542 121.812 120.300 -0.049 0.000 2.326 173 Y HA 0.213 4.763 4.550 -0.000 0.000 0.333 173 Y C 1.210 177.144 175.900 0.057 0.000 1.240 173 Y CA 0.431 58.513 58.100 -0.029 0.000 1.365 173 Y CB 0.712 39.183 38.460 0.018 0.000 1.289 173 Y HN 0.752 nan 8.280 nan 0.000 0.548 174 K N 1.116 121.594 120.400 0.130 0.000 2.234 174 K HA 0.031 4.351 4.320 -0.000 0.000 0.251 174 K C -0.483 176.195 176.600 0.129 0.000 1.011 174 K CA 0.133 56.539 56.287 0.199 0.000 0.889 174 K CB 0.281 32.827 32.500 0.077 0.000 1.011 174 K HN 0.843 nan 8.250 nan 0.000 0.505 175 E N 1.027 121.218 120.200 -0.015 0.000 2.781 175 E HA 0.018 4.368 4.350 -0.000 0.000 0.352 175 E C -0.753 175.669 176.600 -0.296 0.000 1.075 175 E CA 0.128 56.454 56.400 -0.123 0.000 0.863 175 E CB -0.073 29.554 29.700 -0.121 0.000 1.410 175 E HN 0.828 nan 8.360 nan 0.000 0.393 176 S N 2.109 117.672 115.700 -0.228 0.000 4.159 176 S HA -0.276 4.193 4.470 -0.000 0.000 0.482 176 S C 0.715 175.153 174.600 -0.269 0.000 1.865 176 S CA 2.048 60.076 58.200 -0.287 0.000 4.249 176 S CB -0.986 61.913 63.200 -0.501 0.000 0.208 176 S HN 0.602 nan 8.310 nan 0.000 0.454 177 N N -0.406 118.050 118.700 -0.406 0.000 2.072 177 N HA 0.228 4.968 4.740 -0.000 0.000 0.246 177 N C -0.410 175.022 175.510 -0.130 0.000 1.215 177 N CA 0.877 53.810 53.050 -0.195 0.000 0.799 177 N CB 0.558 39.030 38.487 -0.024 0.000 1.407 177 N HN 0.702 nan 8.380 nan 0.000 0.489 178 Y N 0.956 121.271 120.300 0.026 0.000 2.387 178 Y HA 0.750 5.300 4.550 -0.000 0.000 0.336 178 Y C 0.365 176.261 175.900 -0.006 0.000 1.067 178 Y CA -1.352 56.884 58.100 0.225 0.000 1.114 178 Y CB 1.024 39.589 38.460 0.173 0.000 1.208 178 Y HN -0.075 nan 8.280 nan 0.000 0.458 179 S N 0.307 116.139 115.700 0.221 0.000 3.282 179 S HA -0.174 4.296 4.470 -0.000 0.000 0.856 179 S C -1.367 172.929 174.600 -0.507 0.000 1.110 179 S CA -0.245 57.915 58.200 -0.067 0.000 1.106 179 S CB -1.121 62.169 63.200 0.150 0.000 0.770 179 S HN 0.749 nan 8.310 nan 0.000 0.262 180 Y N -0.336 119.645 120.300 -0.532 0.000 2.659 180 Y HA 0.756 5.306 4.550 -0.000 0.000 0.333 180 Y C 0.814 176.254 175.900 -0.766 0.000 1.064 180 Y CA -1.113 56.616 58.100 -0.617 0.000 1.141 180 Y CB 1.454 39.521 38.460 -0.654 0.000 1.316 180 Y HN 1.000 nan 8.280 nan 0.000 0.509 181 C N 0.760 120.039 119.300 -0.035 0.000 3.161 181 C HA 0.888 5.348 4.460 -0.000 0.000 0.330 181 C C -1.179 174.091 174.990 0.467 0.000 1.396 181 C CA -0.935 58.246 59.018 0.272 0.000 1.536 181 C CB 2.152 30.031 27.740 0.231 0.000 1.978 181 C HN 0.667 nan 8.230 nan 0.000 0.454 182 L N 1.379 122.867 121.223 0.442 0.000 2.672 182 L HA 0.658 4.998 4.340 -0.000 0.000 0.256 182 L C -0.587 176.407 176.870 0.207 0.000 0.946 182 L CA 0.214 55.261 54.840 0.344 0.000 0.889 182 L CB 1.892 44.180 42.059 0.382 0.000 1.441 182 L HN 1.026 nan 8.230 nan 0.000 0.418 183 S N 1.824 117.612 115.700 0.146 0.000 2.632 183 S HA 0.995 5.465 4.470 -0.000 0.000 0.289 183 S C -0.774 173.912 174.600 0.142 0.000 1.115 183 S CA -0.329 57.932 58.200 0.102 0.000 0.889 183 S CB 1.888 65.089 63.200 0.003 0.000 1.116 183 S HN 1.119 nan 8.310 nan 0.000 0.486 184 S N 0.094 115.916 115.700 0.204 0.000 2.567 184 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 184 S C -2.088 172.737 174.600 0.375 0.000 1.152 184 S CA -1.001 57.389 58.200 0.318 0.000 0.835 184 S CB 1.174 64.646 63.200 0.454 0.000 1.115 184 S HN 1.038 nan 8.310 nan 0.000 0.459 185 R N 2.331 122.965 120.500 0.224 0.000 2.510 185 R HA 0.635 4.975 4.340 -0.000 0.000 0.294 185 R C -1.726 174.376 176.300 -0.331 0.000 1.056 185 R CA -0.939 55.146 56.100 -0.026 0.000 0.918 185 R CB 1.062 31.340 30.300 -0.037 0.000 1.187 185 R HN 0.394 nan 8.270 nan 0.000 0.437 186 L N 2.820 123.584 121.223 -0.765 0.000 2.265 186 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 186 L C -0.453 176.182 176.870 -0.392 0.000 1.033 186 L CA -0.311 54.031 54.840 -0.830 0.000 0.814 186 L CB 1.073 42.260 42.059 -1.454 0.000 1.203 186 L HN 0.717 nan 8.230 nan 0.000 0.423 187 R N 4.600 124.951 120.500 -0.248 0.000 2.589 187 R HA 0.870 5.210 4.340 -0.000 0.000 0.293 187 R C -1.502 174.743 176.300 -0.091 0.000 0.963 187 R CA -0.602 55.412 56.100 -0.143 0.000 0.905 187 R CB 1.634 31.860 30.300 -0.122 0.000 1.144 187 R HN 0.617 nan 8.270 nan 0.000 0.459 188 V N -0.102 119.795 119.914 -0.029 0.000 3.159 188 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 188 V C -0.163 175.953 176.094 0.036 0.000 1.190 188 V CA -1.142 61.158 62.300 0.001 0.000 1.037 188 V CB 1.571 33.458 31.823 0.107 0.000 1.060 188 V HN 0.944 nan 8.190 nan 0.000 0.437 189 S N 1.305 117.032 115.700 0.044 0.000 2.566 189 S HA 0.474 4.943 4.470 -0.000 0.000 0.280 189 S C 1.389 176.064 174.600 0.125 0.000 1.343 189 S CA 0.189 58.433 58.200 0.074 0.000 1.036 189 S CB 0.995 64.251 63.200 0.094 0.000 0.866 189 S HN 2.000 nan 8.310 nan 0.000 0.526 190 A N 2.799 125.647 122.820 0.046 0.000 1.849 190 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 190 A C 2.581 180.124 177.584 -0.070 0.000 1.202 190 A CA 2.627 54.621 52.037 -0.072 0.000 0.629 190 A CB -2.334 16.606 19.000 -0.099 0.000 0.834 190 A HN 1.358 nan 8.150 nan 0.000 0.447 191 T N -2.732 111.937 114.554 0.191 0.000 2.680 191 T HA -0.302 4.048 4.350 -0.000 0.000 0.268 191 T C 1.643 176.620 174.700 0.462 0.000 1.033 191 T CA 1.939 64.329 62.100 0.483 0.000 1.152 191 T CB -0.721 68.343 68.868 0.326 0.000 0.859 191 T HN 0.342 nan 8.240 nan 0.000 0.452 192 F N 0.491 120.583 119.950 0.237 0.000 2.365 192 F HA 0.110 4.637 4.527 -0.000 0.000 0.300 192 F C 2.188 178.187 175.800 0.331 0.000 1.090 192 F CA 0.520 58.677 58.000 0.261 0.000 1.408 192 F CB -0.222 38.911 39.000 0.222 0.000 1.060 192 F HN 0.337 nan 8.300 nan 0.000 0.534 193 W N 1.758 123.201 121.300 0.237 0.000 2.488 193 W HA -0.109 4.551 4.660 -0.000 0.000 0.304 193 W C 1.227 177.797 176.519 0.085 0.000 1.175 193 W CA 1.687 59.067 57.345 0.058 0.000 1.365 193 W CB -1.130 28.252 29.460 -0.131 0.000 1.131 193 W HN 0.290 nan 8.180 nan 0.000 0.520 194 H N 0.201 119.443 119.070 0.286 0.000 2.930 194 H HA 0.170 4.726 4.556 -0.000 0.000 0.307 194 H C -0.277 175.056 175.328 0.007 0.000 1.247 194 H CA -0.225 55.911 56.048 0.147 0.000 1.181 194 H CB -1.134 28.799 29.762 0.284 0.000 1.390 194 H HN -0.118 nan 8.280 nan 0.000 0.549 195 N N 1.868 120.611 118.700 0.071 0.000 2.800 195 N HA 0.119 4.859 4.740 -0.000 0.000 0.240 195 N C -2.099 173.394 175.510 -0.030 0.000 1.096 195 N CA -2.179 50.861 53.050 -0.018 0.000 0.877 195 N CB 1.477 39.897 38.487 -0.113 0.000 1.138 195 N HN 0.153 nan 8.380 nan 0.000 0.509 196 P HA -0.150 nan 4.420 nan 0.000 0.219 196 P C 0.994 178.392 177.300 0.163 0.000 1.145 196 P CA 1.073 64.193 63.100 0.033 0.000 0.813 196 P CB 0.405 32.085 31.700 -0.033 0.000 0.771 197 R N -1.926 118.648 120.500 0.123 0.000 2.200 197 R HA 0.101 4.441 4.340 -0.000 0.000 0.208 197 R C 0.316 176.796 176.300 0.299 0.000 1.033 197 R CA 0.395 56.623 56.100 0.215 0.000 1.000 197 R CB -1.128 29.219 30.300 0.078 0.000 0.906 197 R HN 0.299 nan 8.270 nan 0.000 0.462 198 N N 1.978 120.749 118.700 0.119 0.000 2.470 198 N HA -0.021 4.719 4.740 -0.000 0.000 0.268 198 N C -0.389 175.107 175.510 -0.024 0.000 1.136 198 N CA 0.228 53.258 53.050 -0.034 0.000 0.961 198 N CB 0.557 38.913 38.487 -0.219 0.000 1.067 198 N HN 0.069 nan 8.380 nan 0.000 0.468 199 H N 2.277 121.075 119.070 -0.454 0.000 2.458 199 H HA 0.400 4.955 4.556 -0.000 0.000 0.330 199 H C -1.118 173.868 175.328 -0.569 0.000 1.111 199 H CA -0.485 55.121 56.048 -0.737 0.000 1.245 199 H CB 0.398 29.632 29.762 -0.879 0.000 1.456 199 H HN 0.305 nan 8.280 nan 0.000 0.488 200 F N 3.811 123.710 119.950 -0.086 0.000 2.507 200 F HA 0.423 4.950 4.527 -0.000 0.000 0.328 200 F C 0.335 176.272 175.800 0.229 0.000 1.136 200 F CA -0.712 57.384 58.000 0.160 0.000 0.930 200 F CB 1.447 40.519 39.000 0.121 0.000 1.166 200 F HN 0.356 nan 8.300 nan 0.000 0.436 201 R N 2.310 123.066 120.500 0.425 0.000 2.574 201 R HA 0.669 5.009 4.340 -0.000 0.000 0.288 201 R C -1.795 174.616 176.300 0.185 0.000 1.004 201 R CA -0.497 55.768 56.100 0.275 0.000 0.895 201 R CB 1.769 32.157 30.300 0.147 0.000 1.191 201 R HN 0.847 nan 8.270 nan 0.000 0.444 202 c N 4.447 123.039 118.600 -0.012 0.000 2.255 202 c HA 0.427 4.996 4.570 -0.000 0.000 0.326 202 c C -0.296 173.671 174.090 -0.205 0.000 1.258 202 c CA -0.353 55.755 56.329 -0.368 0.000 1.676 202 c CB 0.715 42.876 42.510 -0.583 0.000 2.314 202 c HN 0.848 nan 8.230 nan 0.000 0.509 203 Q N 3.167 122.881 119.800 -0.144 0.000 2.230 203 Q HA 0.704 5.043 4.340 -0.000 0.000 0.248 203 Q C -1.010 174.930 176.000 -0.100 0.000 0.915 203 Q CA -0.156 55.607 55.803 -0.066 0.000 0.900 203 Q CB 1.564 30.354 28.738 0.087 0.000 1.229 203 Q HN 0.653 nan 8.270 nan 0.000 0.439 204 V N 3.735 123.599 119.914 -0.082 0.000 2.629 204 V HA 0.164 4.284 4.120 -0.000 0.000 0.263 204 V C -0.976 175.084 176.094 -0.056 0.000 0.959 204 V CA -0.801 61.447 62.300 -0.087 0.000 0.869 204 V CB 1.282 33.026 31.823 -0.132 0.000 1.060 204 V HN 0.764 nan 8.190 nan 0.000 0.474 205 Q N 3.107 122.883 119.800 -0.040 0.000 2.255 205 Q HA 0.302 4.642 4.340 -0.000 0.000 0.280 205 Q C -1.129 174.797 176.000 -0.123 0.000 1.068 205 Q CA 0.608 56.356 55.803 -0.090 0.000 0.911 205 Q CB 0.539 29.236 28.738 -0.068 0.000 1.157 205 Q HN 0.576 nan 8.270 nan 0.000 0.380 206 F N 5.167 124.930 119.950 -0.312 0.000 2.477 206 F HA 0.376 4.903 4.527 -0.000 0.000 0.335 206 F C -1.067 174.579 175.800 -0.257 0.000 1.130 206 F CA -0.744 57.118 58.000 -0.230 0.000 0.948 206 F CB 1.096 40.026 39.000 -0.117 0.000 1.154 206 F HN 0.587 nan 8.300 nan 0.000 0.439 207 H N 5.097 123.977 119.070 -0.318 0.000 2.640 207 H HA 0.548 5.104 4.556 -0.000 0.000 0.297 207 H C 0.239 175.335 175.328 -0.387 0.000 1.073 207 H CA -0.297 55.647 56.048 -0.175 0.000 1.305 207 H CB 0.998 30.743 29.762 -0.028 0.000 1.404 207 H HN 0.877 nan 8.280 nan 0.000 0.459 208 G N 1.996 110.801 108.800 0.009 0.000 2.798 208 G HA2 0.427 4.387 3.960 -0.000 0.000 0.286 208 G HA3 0.427 4.387 3.960 -0.000 0.000 0.286 208 G C -0.403 174.604 174.900 0.179 0.000 1.389 208 G CA -1.095 44.080 45.100 0.126 0.000 0.894 208 G HN 0.515 nan 8.290 nan 0.000 0.488 209 L N 0.147 121.475 121.223 0.176 0.000 2.677 209 L HA 0.083 4.423 4.340 -0.000 0.000 0.320 209 L C 0.615 177.563 176.870 0.129 0.000 1.275 209 L CA 0.588 55.512 54.840 0.139 0.000 0.854 209 L CB -0.202 41.946 42.059 0.149 0.000 1.086 209 L HN 0.424 nan 8.230 nan 0.000 0.533 210 S N -0.633 115.126 115.700 0.099 0.000 2.607 210 S HA 0.377 4.846 4.470 -0.000 0.000 0.273 210 S C -0.121 174.520 174.600 0.068 0.000 1.148 210 S CA -0.848 57.402 58.200 0.084 0.000 0.833 210 S CB 1.972 65.217 63.200 0.074 0.000 1.130 210 S HN 0.725 nan 8.310 nan 0.000 0.470 211 E N 1.462 121.697 120.200 0.058 0.000 3.620 211 E HA -0.272 4.077 4.350 -0.000 0.000 0.491 211 E C -0.091 176.539 176.600 0.050 0.000 1.639 211 E CA 1.905 58.333 56.400 0.047 0.000 1.210 211 E CB -0.582 29.139 29.700 0.035 0.000 1.098 211 E HN 0.631 nan 8.360 nan 0.000 0.362 212 E N 2.201 122.424 120.200 0.039 0.000 2.558 212 E HA -0.021 4.329 4.350 -0.000 0.000 0.235 212 E C -0.847 175.782 176.600 0.048 0.000 1.217 212 E CA 0.804 57.225 56.400 0.035 0.000 0.955 212 E CB -0.672 29.040 29.700 0.020 0.000 1.027 212 E HN 0.259 nan 8.360 nan 0.000 0.491 213 D N 1.831 122.271 120.400 0.067 0.000 3.285 213 D HA 0.053 4.693 4.640 -0.000 0.000 0.273 213 D C -1.008 175.376 176.300 0.141 0.000 1.295 213 D CA -0.458 53.602 54.000 0.101 0.000 0.762 213 D CB 0.331 41.211 40.800 0.133 0.000 1.379 213 D HN 0.017 nan 8.370 nan 0.000 0.612 214 K N 1.008 121.470 120.400 0.103 0.000 2.307 214 K HA 0.047 4.367 4.320 -0.000 0.000 0.219 214 K C -0.541 176.197 176.600 0.231 0.000 1.220 214 K CA -0.015 56.346 56.287 0.124 0.000 1.208 214 K CB -0.498 32.045 32.500 0.070 0.000 1.270 214 K HN 0.439 nan 8.250 nan 0.000 0.225 215 W N 5.268 126.567 121.300 -0.002 0.000 2.347 215 W HA 0.191 4.851 4.660 -0.000 0.000 0.321 215 W C -1.993 174.523 176.519 -0.006 0.000 0.971 215 W CA -2.176 55.166 57.345 -0.005 0.000 1.508 215 W CB 0.978 30.438 29.460 -0.000 0.000 1.299 215 W HN 0.393 nan 8.180 nan 0.000 0.399 216 P HA 0.251 nan 4.420 nan 0.000 0.342 216 P C -0.299 176.836 177.300 -0.273 0.000 1.384 216 P CA 0.436 63.558 63.100 0.037 0.000 0.837 216 P CB 0.619 32.386 31.700 0.112 0.000 2.025 217 E N -1.884 118.230 120.200 -0.143 0.000 4.479 217 E HA -0.191 4.159 4.350 -0.000 0.000 0.204 217 E C 0.750 177.157 176.600 -0.323 0.000 1.503 217 E CA 0.871 57.158 56.400 -0.188 0.000 2.489 217 E CB -1.581 28.062 29.700 -0.095 0.000 2.112 217 E HN 0.723 nan 8.360 nan 0.000 0.447 218 G N -0.265 108.377 108.800 -0.264 0.000 2.611 218 G HA2 0.384 4.344 3.960 -0.000 0.000 0.273 218 G HA3 0.384 4.344 3.960 -0.000 0.000 0.273 218 G C -0.336 174.332 174.900 -0.387 0.000 1.305 218 G CA 0.636 45.586 45.100 -0.250 0.000 1.010 218 G HN 1.014 nan 8.290 nan 0.000 0.509 219 S N -1.670 113.870 115.700 -0.266 0.000 3.223 219 S HA -0.114 4.356 4.470 -0.000 0.000 0.856 219 S C -2.520 171.882 174.600 -0.330 0.000 1.079 219 S CA 0.081 58.130 58.200 -0.253 0.000 1.166 219 S CB -1.031 62.040 63.200 -0.215 0.000 0.818 219 S HN 0.633 nan 8.310 nan 0.000 0.256 220 P HA 0.387 nan 4.420 nan 0.000 0.274 220 P C -0.778 176.428 177.300 -0.157 0.000 1.237 220 P CA -0.476 62.526 63.100 -0.165 0.000 0.793 220 P CB 0.426 32.073 31.700 -0.090 0.000 0.977 221 K N 3.322 123.661 120.400 -0.103 0.000 2.284 221 K HA 0.190 4.510 4.320 -0.000 0.000 0.287 221 K C -1.885 174.777 176.600 0.104 0.000 1.081 221 K CA -1.805 54.500 56.287 0.031 0.000 0.910 221 K CB 0.090 32.617 32.500 0.044 0.000 1.088 221 K HN 0.315 nan 8.250 nan 0.000 0.478 222 P HA -0.056 nan 4.420 nan 0.000 0.245 222 P C -0.126 177.312 177.300 0.229 0.000 1.670 222 P CA -0.131 63.070 63.100 0.168 0.000 1.146 222 P CB -0.273 31.560 31.700 0.220 0.000 1.954 223 V N 0.560 120.575 119.914 0.168 0.000 2.904 223 V HA 0.366 4.486 4.120 -0.000 0.000 0.305 223 V C 0.431 176.665 176.094 0.234 0.000 1.067 223 V CA -0.391 62.020 62.300 0.185 0.000 1.044 223 V CB 0.475 32.371 31.823 0.121 0.000 1.050 223 V HN 0.218 nan 8.190 nan 0.000 0.475 224 T N 5.617 120.312 114.554 0.236 0.000 2.765 224 T HA 0.185 4.535 4.350 -0.000 0.000 0.275 224 T C 0.036 174.838 174.700 0.171 0.000 1.007 224 T CA 0.932 63.175 62.100 0.238 0.000 1.175 224 T CB -0.725 68.247 68.868 0.173 0.000 0.993 224 T HN 1.066 nan 8.240 nan 0.000 0.510 225 Q N 1.578 121.488 119.800 0.183 0.000 2.565 225 Q HA 0.578 4.918 4.340 -0.000 0.000 0.294 225 Q C -2.084 173.935 176.000 0.031 0.000 1.005 225 Q CA -1.232 54.612 55.803 0.068 0.000 0.771 225 Q CB 1.667 30.419 28.738 0.023 0.000 1.486 225 Q HN 0.497 nan 8.270 nan 0.000 0.422 226 D N 1.239 121.629 120.400 -0.017 0.000 2.438 226 D HA 0.432 5.072 4.640 -0.000 0.000 0.257 226 D C -0.459 175.802 176.300 -0.065 0.000 1.148 226 D CA -0.294 53.681 54.000 -0.042 0.000 0.902 226 D CB 0.662 41.431 40.800 -0.052 0.000 1.062 226 D HN 0.489 nan 8.370 nan 0.000 0.518 227 I N 1.460 121.985 120.570 -0.075 0.000 2.474 227 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 227 I C 0.591 176.658 176.117 -0.084 0.000 1.048 227 I CA -0.295 60.955 61.300 -0.084 0.000 1.383 227 I CB 1.027 38.965 38.000 -0.103 0.000 1.412 227 I HN 0.459 nan 8.210 nan 0.000 0.531 228 S N 4.263 119.919 115.700 -0.073 0.000 2.607 228 S HA 0.906 5.376 4.470 -0.000 0.000 0.273 228 S C -0.977 173.600 174.600 -0.038 0.000 1.148 228 S CA -0.839 57.318 58.200 -0.071 0.000 0.833 228 S CB 2.200 65.347 63.200 -0.088 0.000 1.130 228 S HN 0.825 nan 8.310 nan 0.000 0.470 229 A N 0.916 123.722 122.820 -0.023 0.000 2.414 229 A HA 0.887 5.207 4.320 -0.000 0.000 0.306 229 A C -0.687 176.936 177.584 0.064 0.000 1.054 229 A CA -0.772 51.275 52.037 0.018 0.000 0.724 229 A CB 1.322 20.335 19.000 0.022 0.000 1.267 229 A HN 1.036 nan 8.150 nan 0.000 0.418 230 E N 0.392 120.641 120.200 0.081 0.000 2.429 230 E HA 0.832 5.182 4.350 -0.000 0.000 0.276 230 E C -0.775 175.847 176.600 0.035 0.000 0.953 230 E CA -1.075 55.385 56.400 0.101 0.000 0.787 230 E CB 2.197 31.993 29.700 0.160 0.000 1.307 230 E HN 1.394 nan 8.360 nan 0.000 0.458 231 A N 0.671 123.458 122.820 -0.056 0.000 2.604 231 A HA 0.582 4.902 4.320 -0.000 0.000 0.295 231 A C -2.105 175.320 177.584 -0.264 0.000 1.067 231 A CA -0.925 51.069 52.037 -0.071 0.000 0.683 231 A CB 0.680 19.701 19.000 0.034 0.000 1.281 231 A HN 0.590 nan 8.150 nan 0.000 0.407 232 W N 0.577 121.747 121.300 -0.217 0.000 2.492 232 W HA 0.587 5.247 4.660 -0.000 0.000 0.373 232 W C 1.201 177.469 176.519 -0.419 0.000 1.323 232 W CA 0.719 57.922 57.345 -0.235 0.000 1.406 232 W CB 0.604 29.943 29.460 -0.202 0.000 1.398 232 W HN 1.111 nan 8.180 nan 0.000 0.671 233 G N 0.513 109.286 108.800 -0.045 0.000 2.597 233 G HA2 0.324 4.284 3.960 -0.000 0.000 0.283 233 G HA3 0.324 4.284 3.960 -0.000 0.000 0.283 233 G C -0.658 174.036 174.900 -0.343 0.000 1.319 233 G CA -0.134 44.741 45.100 -0.375 0.000 1.054 233 G HN 0.454 nan 8.290 nan 0.000 0.583 234 R N -3.169 117.194 120.500 -0.228 0.000 2.810 234 R HA 0.583 4.923 4.340 -0.000 0.000 0.266 234 R C 0.499 176.876 176.300 0.129 0.000 1.061 234 R CA -0.113 56.011 56.100 0.040 0.000 0.943 234 R CB 1.241 31.741 30.300 0.335 0.000 1.237 234 R HN 0.605 nan 8.270 nan 0.000 0.459 235 A N 0.074 122.979 122.820 0.141 0.000 2.083 235 A HA 0.463 4.783 4.320 -0.000 0.000 0.210 235 A C -0.771 176.893 177.584 0.134 0.000 2.137 235 A CA 0.843 52.937 52.037 0.095 0.000 1.008 235 A CB -0.213 18.813 19.000 0.043 0.000 1.306 235 A HN 0.732 nan 8.150 nan 0.000 0.632 236 D N 0.000 120.469 120.400 0.115 0.000 6.856 236 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 236 D CA 0.000 54.063 54.000 0.105 0.000 0.868 236 D CB 0.000 40.889 40.800 0.148 0.000 0.688 236 D HN 0.000 nan 8.370 nan 0.000 0.683