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 2vg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFTVGNGQN QHKGVNDGFS YEIWTNGGEG SMTLGSGATF KAEWNAAVNR DATA SEQUENCE GNFLARRGLD FGSQKKATDY DYIGLDYAAT YKQTASASGN SRLCVYGWFQ DATA SEQUENCE NRGLNGVPLV EYYIIEDWVD WVPDAQGKMV TIDGAQYKIF QMDHTGPTIN DATA SEQUENCE GGSETFKQYF SVRQQKRTSG HITVSDHFKE WAKQGWGIGN LYEVALNAEG DATA SEQUENCE WQSSGVADVT LLDVYTT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.093 176.300 -0.345 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.186 0.000 1.302 2 K N 3.632 123.741 120.400 -0.484 0.000 2.259 2 K HA 0.791 5.111 4.320 0.000 0.000 0.252 2 K C -1.876 174.287 176.600 -0.728 0.000 0.936 2 K CA -0.356 55.688 56.287 -0.406 0.000 0.810 2 K CB 1.248 33.650 32.500 -0.164 0.000 1.143 2 K HN 0.630 nan 8.250 nan 0.000 0.427 3 F N 1.153 121.072 119.950 -0.052 0.000 2.518 3 F HA 0.313 4.841 4.527 0.001 0.000 0.323 3 F C -0.079 175.790 175.800 0.116 0.000 1.129 3 F CA -0.568 57.379 58.000 -0.088 0.000 0.920 3 F CB 2.416 41.351 39.000 -0.109 0.000 1.160 3 F HN 0.282 nan 8.300 nan 0.000 0.440 4 T N 3.618 118.363 114.554 0.318 0.000 2.829 4 T HA 0.698 5.048 4.350 0.000 0.000 0.280 4 T C -0.623 174.303 174.700 0.375 0.000 0.999 4 T CA -0.679 61.604 62.100 0.304 0.000 0.983 4 T CB 1.647 70.622 68.868 0.178 0.000 0.968 4 T HN 0.473 nan 8.240 nan 0.000 0.446 5 V N -0.494 119.593 119.914 0.289 0.000 3.001 5 V HA 0.982 5.103 4.120 0.000 0.000 0.314 5 V C 0.781 176.941 176.094 0.111 0.000 1.099 5 V CA -0.181 62.223 62.300 0.173 0.000 0.989 5 V CB 1.051 32.950 31.823 0.127 0.000 1.040 5 V HN 1.156 nan 8.190 nan 0.000 0.434 6 G N 1.901 110.718 108.800 0.028 0.000 2.157 6 G HA2 -0.212 3.748 3.960 0.000 0.000 0.239 6 G HA3 -0.212 3.748 3.960 0.000 0.000 0.239 6 G C 0.105 175.015 174.900 0.017 0.000 0.982 6 G CA 0.288 45.390 45.100 0.004 0.000 0.650 6 G HN 0.943 nan 8.290 nan 0.000 0.527 7 N N 0.201 118.923 118.700 0.037 0.000 2.517 7 N HA 0.445 5.186 4.740 0.000 0.000 0.285 7 N C 1.315 176.849 175.510 0.041 0.000 1.528 7 N CA 1.025 54.098 53.050 0.039 0.000 0.892 7 N CB 0.831 39.350 38.487 0.053 0.000 1.356 7 N HN 1.225 nan 8.380 nan 0.000 0.495 8 G N 0.269 109.085 108.800 0.026 0.000 2.909 8 G HA2 -0.190 3.770 3.960 0.000 0.000 0.198 8 G HA3 -0.190 3.770 3.960 0.000 0.000 0.198 8 G C -0.426 174.482 174.900 0.015 0.000 1.124 8 G CA -0.433 44.683 45.100 0.027 0.000 0.796 8 G HN 0.190 nan 8.290 nan 0.000 0.489 9 Q N 1.057 120.865 119.800 0.013 0.000 2.316 9 Q HA 0.539 4.879 4.340 0.000 0.000 0.264 9 Q C -0.052 175.882 176.000 -0.109 0.000 0.987 9 Q CA -0.831 54.936 55.803 -0.061 0.000 0.852 9 Q CB 1.576 30.242 28.738 -0.120 0.000 1.287 9 Q HN 0.305 nan 8.270 nan 0.000 0.448 10 N N 0.993 119.615 118.700 -0.129 0.000 2.353 10 N HA -0.016 4.725 4.740 0.000 0.000 0.185 10 N C -0.195 175.198 175.510 -0.195 0.000 1.098 10 N CA 0.451 53.390 53.050 -0.184 0.000 0.872 10 N CB 0.814 39.175 38.487 -0.210 0.000 0.970 10 N HN 0.547 nan 8.380 nan 0.000 0.467 11 Q N -0.148 119.539 119.800 -0.188 0.000 2.391 11 Q HA 0.236 4.576 4.340 0.000 0.000 0.279 11 Q C -1.833 173.953 176.000 -0.356 0.000 1.028 11 Q CA -0.517 55.229 55.803 -0.096 0.000 0.836 11 Q CB 1.737 30.549 28.738 0.123 0.000 1.414 11 Q HN 0.167 nan 8.270 nan 0.000 0.397 12 H N 2.039 121.154 119.070 0.076 0.000 2.856 12 H HA 0.410 4.967 4.556 0.001 0.000 0.355 12 H C -1.138 174.138 175.328 -0.086 0.000 1.079 12 H CA -0.614 55.444 56.048 0.016 0.000 1.240 12 H CB 1.974 31.763 29.762 0.044 0.000 1.701 12 H HN 0.666 nan 8.280 nan 0.000 0.527 13 K N 1.323 121.663 120.400 -0.099 0.000 2.469 13 K HA 0.810 5.130 4.320 0.000 0.000 0.254 13 K C -0.680 175.520 176.600 -0.667 0.000 0.939 13 K CA -0.987 55.068 56.287 -0.385 0.000 0.812 13 K CB 3.083 35.438 32.500 -0.242 0.000 1.301 13 K HN 0.682 nan 8.250 nan 0.000 0.433 14 G N 0.397 108.423 108.800 -1.289 0.000 2.494 14 G HA2 0.527 4.488 3.960 0.000 0.000 0.308 14 G HA3 0.527 4.488 3.960 0.000 0.000 0.308 14 G C -1.462 172.909 174.900 -0.881 0.000 1.263 14 G CA -0.238 44.244 45.100 -1.029 0.000 0.840 14 G HN 1.014 nan 8.290 nan 0.000 0.479 15 V N -2.026 117.697 119.914 -0.318 0.000 3.007 15 V HA 0.907 5.027 4.120 0.000 0.000 0.311 15 V C -0.920 175.314 176.094 0.234 0.000 1.120 15 V CA -1.025 61.263 62.300 -0.020 0.000 0.980 15 V CB 2.006 33.801 31.823 -0.046 0.000 1.033 15 V HN 1.032 nan 8.190 nan 0.000 0.429 16 N N 1.331 120.188 118.700 0.263 0.000 2.452 16 N HA 0.257 4.997 4.740 0.000 0.000 0.277 16 N C -1.147 174.494 175.510 0.218 0.000 1.078 16 N CA -0.082 53.110 53.050 0.237 0.000 0.947 16 N CB 2.164 40.807 38.487 0.260 0.000 1.655 16 N HN 0.941 nan 8.380 nan 0.000 0.490 17 D N 2.287 122.780 120.400 0.156 0.000 2.911 17 D HA -0.155 4.485 4.640 0.000 0.000 0.227 17 D C 0.871 177.227 176.300 0.093 0.000 1.164 17 D CA 2.061 56.156 54.000 0.159 0.000 0.782 17 D CB -1.318 39.628 40.800 0.243 0.000 1.094 17 D HN 1.061 nan 8.370 nan 0.000 0.425 18 G N -1.711 107.073 108.800 -0.027 0.000 2.159 18 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 18 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 18 G C 0.105 174.704 174.900 -0.502 0.000 0.977 18 G CA 0.221 45.158 45.100 -0.271 0.000 0.652 18 G HN 0.399 nan 8.290 nan 0.000 0.531 19 F N 1.637 121.607 119.950 0.033 0.000 2.520 19 F HA 0.657 5.184 4.527 0.000 0.000 0.322 19 F C 0.968 176.784 175.800 0.027 0.000 1.103 19 F CA -0.428 57.591 58.000 0.032 0.000 0.926 19 F CB 1.927 40.971 39.000 0.073 0.000 1.154 19 F HN 0.261 nan 8.300 nan 0.000 0.453 20 S N 2.259 118.046 115.700 0.147 0.000 2.589 20 S HA 0.464 4.934 4.470 0.000 0.000 0.265 20 S C -0.992 173.646 174.600 0.062 0.000 1.342 20 S CA -0.307 57.894 58.200 0.001 0.000 1.005 20 S CB 0.540 63.696 63.200 -0.075 0.000 0.909 20 S HN 0.632 nan 8.310 nan 0.000 0.555 21 Y N -1.854 118.392 120.300 -0.089 0.000 2.534 21 Y HA 0.810 5.360 4.550 0.001 0.000 0.345 21 Y C -0.879 174.910 175.900 -0.185 0.000 1.031 21 Y CA -1.112 56.883 58.100 -0.174 0.000 1.022 21 Y CB 1.385 39.742 38.460 -0.171 0.000 1.292 21 Y HN 0.916 nan 8.280 nan 0.000 0.459 22 E N 3.984 124.146 120.200 -0.063 0.000 2.311 22 E HA 0.568 4.918 4.350 0.000 0.000 0.281 22 E C -2.316 174.253 176.600 -0.052 0.000 0.905 22 E CA -0.758 55.590 56.400 -0.087 0.000 0.778 22 E CB 2.377 31.998 29.700 -0.131 0.000 1.240 22 E HN 0.911 nan 8.360 nan 0.000 0.410 23 I N 4.782 125.369 120.570 0.028 0.000 2.545 23 I HA 0.722 4.892 4.170 0.000 0.000 0.292 23 I C -1.838 174.314 176.117 0.058 0.000 1.040 23 I CA -0.666 60.624 61.300 -0.016 0.000 1.068 23 I CB 1.074 39.146 38.000 0.120 0.000 1.251 23 I HN 0.795 nan 8.210 nan 0.000 0.424 24 W N 6.825 127.950 121.300 -0.291 0.000 3.213 24 W HA 0.638 5.298 4.660 0.001 0.000 0.318 24 W C -1.880 174.542 176.519 -0.162 0.000 1.248 24 W CA -0.286 56.952 57.345 -0.178 0.000 1.187 24 W CB 1.816 31.185 29.460 -0.151 0.000 1.403 24 W HN 0.546 nan 8.180 nan 0.000 0.556 25 T N 3.424 117.312 114.554 -1.111 0.000 2.900 25 T HA 0.378 4.728 4.350 0.000 0.000 0.303 25 T C -2.015 171.742 174.700 -1.572 0.000 1.142 25 T CA -0.682 60.743 62.100 -1.124 0.000 1.007 25 T CB 1.355 70.075 68.868 -0.247 0.000 1.156 25 T HN 0.478 nan 8.240 nan 0.000 0.490 26 N N 1.364 119.406 118.700 -1.097 0.000 2.524 26 N HA 0.536 5.277 4.740 0.000 0.000 0.261 26 N C 0.715 176.094 175.510 -0.219 0.000 0.998 26 N CA 0.719 53.488 53.050 -0.469 0.000 0.915 26 N CB 0.723 39.146 38.487 -0.106 0.000 1.187 26 N HN 1.044 nan 8.380 nan 0.000 0.507 27 G N 1.468 110.169 108.800 -0.164 0.000 2.176 27 G HA2 -0.183 3.778 3.960 0.000 0.000 0.253 27 G HA3 -0.183 3.778 3.960 0.000 0.000 0.253 27 G C 0.468 175.320 174.900 -0.079 0.000 0.979 27 G CA 0.031 45.073 45.100 -0.098 0.000 0.641 27 G HN 0.894 nan 8.290 nan 0.000 0.530 28 G N -0.465 108.294 108.800 -0.069 0.000 2.971 28 G HA2 0.846 4.806 3.960 0.000 0.000 0.235 28 G HA3 0.846 4.806 3.960 0.000 0.000 0.235 28 G C -0.404 174.507 174.900 0.017 0.000 1.351 28 G CA 0.502 45.599 45.100 -0.006 0.000 1.039 28 G HN 1.221 nan 8.290 nan 0.000 0.563 29 E N -2.564 117.666 120.200 0.051 0.000 2.408 29 E HA 0.730 5.080 4.350 0.000 0.000 0.275 29 E C -0.339 176.311 176.600 0.083 0.000 0.935 29 E CA -0.387 56.058 56.400 0.075 0.000 0.775 29 E CB 1.593 31.316 29.700 0.037 0.000 1.277 29 E HN 1.363 nan 8.360 nan 0.000 0.455 30 G N -0.112 108.788 108.800 0.166 0.000 2.322 30 G HA2 0.539 4.499 3.960 0.000 0.000 0.295 30 G HA3 0.539 4.499 3.960 0.000 0.000 0.295 30 G C -1.237 173.865 174.900 0.337 0.000 1.369 30 G CA -0.313 44.887 45.100 0.167 0.000 0.821 30 G HN 1.378 nan 8.290 nan 0.000 0.536 31 S N -1.446 114.482 115.700 0.381 0.000 2.565 31 S HA 0.786 5.256 4.470 0.000 0.000 0.269 31 S C -0.855 174.003 174.600 0.430 0.000 1.153 31 S CA -0.563 57.856 58.200 0.364 0.000 0.835 31 S CB 1.992 65.321 63.200 0.216 0.000 1.122 31 S HN 1.433 nan 8.310 nan 0.000 0.462 32 M N 1.790 121.622 119.600 0.387 0.000 2.395 32 M HA 0.565 5.045 4.480 0.000 0.000 0.307 32 M C -1.674 174.795 176.300 0.281 0.000 1.091 32 M CA -0.111 55.419 55.300 0.384 0.000 0.919 32 M CB 2.191 35.005 32.600 0.356 0.000 1.662 32 M HN 0.827 nan 8.290 nan 0.000 0.440 33 T N 5.572 120.275 114.554 0.249 0.000 2.791 33 T HA 0.480 4.830 4.350 0.000 0.000 0.288 33 T C -0.141 174.666 174.700 0.178 0.000 0.999 33 T CA -0.591 61.592 62.100 0.140 0.000 0.952 33 T CB 0.740 69.662 68.868 0.091 0.000 0.938 33 T HN 0.593 nan 8.240 nan 0.000 0.444 34 L N 2.561 123.858 121.223 0.123 0.000 2.461 34 L HA 0.534 4.874 4.340 0.000 0.000 0.272 34 L C 1.192 178.134 176.870 0.119 0.000 1.197 34 L CA -0.216 54.704 54.840 0.132 0.000 0.836 34 L CB 0.181 42.282 42.059 0.068 0.000 1.105 34 L HN 0.721 nan 8.230 nan 0.000 0.477 35 G N 0.800 109.684 108.800 0.140 0.000 3.013 35 G HA2 0.472 4.433 3.960 0.000 0.000 0.278 35 G HA3 0.472 4.433 3.960 0.000 0.000 0.278 35 G C -0.813 174.149 174.900 0.103 0.000 1.353 35 G CA -0.583 44.577 45.100 0.099 0.000 1.043 35 G HN 0.562 nan 8.290 nan 0.000 0.523 36 S N -0.591 115.161 115.700 0.086 0.000 2.566 36 S HA 0.418 4.888 4.470 0.000 0.000 0.280 36 S C 1.320 175.984 174.600 0.107 0.000 1.343 36 S CA 0.744 59.001 58.200 0.096 0.000 1.036 36 S CB 0.504 63.751 63.200 0.078 0.000 0.866 36 S HN 2.063 nan 8.310 nan 0.000 0.526 37 G N 1.977 110.871 108.800 0.157 0.000 2.565 37 G HA2 -0.210 3.751 3.960 0.000 0.000 0.295 37 G HA3 -0.210 3.751 3.960 0.000 0.000 0.295 37 G C 0.734 175.699 174.900 0.108 0.000 1.165 37 G CA 0.426 45.645 45.100 0.198 0.000 0.977 37 G HN 1.533 nan 8.290 nan 0.000 0.546 38 A N 0.299 122.933 122.820 -0.311 0.000 2.348 38 A HA 0.609 4.930 4.320 0.000 0.000 0.224 38 A C 1.429 179.040 177.584 0.045 0.000 1.227 38 A CA 1.704 53.522 52.037 -0.365 0.000 0.885 38 A CB -0.579 17.802 19.000 -1.032 0.000 0.933 38 A HN 2.155 nan 8.150 nan 0.000 0.506 39 T N -1.016 113.592 114.554 0.090 0.000 2.860 39 T HA 0.535 4.886 4.350 0.000 0.000 0.299 39 T C -0.258 174.656 174.700 0.356 0.000 1.045 39 T CA 0.113 62.316 62.100 0.172 0.000 1.071 39 T CB 0.362 69.274 68.868 0.073 0.000 0.985 39 T HN 1.031 nan 8.240 nan 0.000 0.537 40 F N -2.284 117.706 119.950 0.067 0.000 2.799 40 F HA 0.715 5.242 4.527 0.000 0.000 0.316 40 F C -1.327 174.542 175.800 0.114 0.000 1.155 40 F CA -1.476 56.578 58.000 0.091 0.000 0.916 40 F CB 1.599 40.665 39.000 0.109 0.000 1.294 40 F HN 0.822 nan 8.300 nan 0.000 0.447 41 K N 1.821 122.327 120.400 0.176 0.000 2.371 41 K HA 0.913 5.233 4.320 0.000 0.000 0.251 41 K C -1.733 175.066 176.600 0.332 0.000 0.934 41 K CA -0.806 55.543 56.287 0.102 0.000 0.798 41 K CB 2.267 34.820 32.500 0.089 0.000 1.204 41 K HN 1.210 nan 8.250 nan 0.000 0.427 42 A N 2.527 125.563 122.820 0.360 0.000 2.539 42 A HA 0.647 4.968 4.320 0.000 0.000 0.296 42 A C -1.863 175.988 177.584 0.444 0.000 1.073 42 A CA -0.751 51.600 52.037 0.523 0.000 0.700 42 A CB 1.624 21.083 19.000 0.766 0.000 1.296 42 A HN 0.794 nan 8.150 nan 0.000 0.405 43 E N -0.501 119.928 120.200 0.382 0.000 2.343 43 E HA 0.662 5.012 4.350 0.000 0.000 0.278 43 E C -1.190 175.392 176.600 -0.029 0.000 0.910 43 E CA -0.557 55.916 56.400 0.122 0.000 0.757 43 E CB 0.766 30.469 29.700 0.005 0.000 1.218 43 E HN 1.154 nan 8.360 nan 0.000 0.435 44 W N 1.282 122.310 121.300 -0.454 0.000 3.032 44 W HA 0.694 5.354 4.660 0.001 0.000 0.335 44 W C -1.382 174.929 176.519 -0.346 0.000 1.154 44 W CA -0.817 56.076 57.345 -0.753 0.000 1.204 44 W CB 1.419 29.923 29.460 -1.593 0.000 1.416 44 W HN 0.329 nan 8.180 nan 0.000 0.521 45 N N 2.449 121.070 118.700 -0.132 0.000 2.573 45 N HA 0.461 5.201 4.740 0.000 0.000 0.262 45 N C -0.762 174.753 175.510 0.008 0.000 1.029 45 N CA -0.295 52.697 53.050 -0.095 0.000 0.882 45 N CB 1.869 40.302 38.487 -0.090 0.000 1.204 45 N HN 0.740 nan 8.380 nan 0.000 0.519 46 A N 0.809 123.684 122.820 0.092 0.000 2.594 46 A HA 0.392 4.712 4.320 0.000 0.000 0.292 46 A C 0.674 178.263 177.584 0.008 0.000 1.026 46 A CA -0.293 51.788 52.037 0.073 0.000 0.983 46 A CB 0.197 19.290 19.000 0.154 0.000 1.233 46 A HN 0.499 nan 8.150 nan 0.000 0.519 47 A N 1.027 123.843 122.820 -0.007 0.000 3.051 47 A HA 0.506 4.827 4.320 0.000 0.000 0.257 47 A C 0.401 177.944 177.584 -0.067 0.000 1.785 47 A CA 0.503 52.519 52.037 -0.035 0.000 1.420 47 A CB -1.369 17.615 19.000 -0.027 0.000 1.063 47 A HN 1.426 nan 8.150 nan 0.000 0.630 48 V N -1.604 118.245 119.914 -0.108 0.000 3.078 48 V HA 0.528 4.648 4.120 0.000 0.000 0.311 48 V C -0.229 175.752 176.094 -0.187 0.000 1.138 48 V CA -1.488 60.742 62.300 -0.116 0.000 1.007 48 V CB 1.366 33.134 31.823 -0.092 0.000 1.045 48 V HN 0.444 nan 8.190 nan 0.000 0.432 49 N N 2.465 121.076 118.700 -0.148 0.000 2.292 49 N HA 0.058 4.798 4.740 0.000 0.000 0.258 49 N C 0.882 176.243 175.510 -0.248 0.000 1.261 49 N CA 1.173 54.123 53.050 -0.167 0.000 0.845 49 N CB -0.176 38.262 38.487 -0.081 0.000 1.064 49 N HN 0.835 nan 8.380 nan 0.000 0.471 50 R N 0.209 120.460 120.500 -0.415 0.000 3.932 50 R HA -0.182 4.158 4.340 0.000 0.000 0.318 50 R C 0.349 176.257 176.300 -0.654 0.000 1.219 50 R CA 0.786 56.524 56.100 -0.603 0.000 0.889 50 R CB -2.375 27.880 30.300 -0.075 0.000 1.309 50 R HN 0.691 nan 8.270 nan 0.000 0.537 51 G N 1.123 109.575 108.800 -0.579 0.000 2.305 51 G HA2 0.148 4.109 3.960 0.000 0.000 0.243 51 G HA3 0.148 4.109 3.960 0.000 0.000 0.243 51 G C -0.191 174.519 174.900 -0.316 0.000 1.288 51 G CA -0.050 44.846 45.100 -0.339 0.000 0.901 51 G HN 0.184 nan 8.290 nan 0.000 0.516 52 N N 0.758 119.443 118.700 -0.024 0.000 2.336 52 N HA 0.578 5.318 4.740 0.000 0.000 0.290 52 N C -1.955 173.685 175.510 0.218 0.000 1.058 52 N CA -0.762 52.445 53.050 0.263 0.000 0.865 52 N CB 1.766 40.592 38.487 0.565 0.000 1.581 52 N HN 0.337 nan 8.380 nan 0.000 0.480 53 F N 3.323 123.346 119.950 0.122 0.000 2.591 53 F HA 0.731 5.259 4.527 0.000 0.000 0.309 53 F C -1.854 173.977 175.800 0.052 0.000 1.098 53 F CA -0.825 57.188 58.000 0.021 0.000 0.937 53 F CB 1.064 39.996 39.000 -0.114 0.000 1.250 53 F HN 0.360 nan 8.300 nan 0.000 0.447 54 L N 3.088 123.901 121.223 -0.683 0.000 2.434 54 L HA 1.047 5.388 4.340 0.000 0.000 0.260 54 L C -1.729 174.650 176.870 -0.819 0.000 0.983 54 L CA -0.948 53.556 54.840 -0.559 0.000 0.820 54 L CB 1.745 43.678 42.059 -0.209 0.000 1.361 54 L HN 0.819 nan 8.230 nan 0.000 0.410 55 A N 2.387 124.951 122.820 -0.426 0.000 2.408 55 A HA 0.970 5.290 4.320 0.000 0.000 0.295 55 A C -0.869 176.601 177.584 -0.190 0.000 1.040 55 A CA -0.613 51.300 52.037 -0.207 0.000 0.707 55 A CB 1.390 20.478 19.000 0.146 0.000 1.235 55 A HN 1.008 nan 8.150 nan 0.000 0.418 56 R N 1.448 121.732 120.500 -0.360 0.000 2.643 56 R HA 0.832 5.172 4.340 0.000 0.000 0.269 56 R C -1.348 174.680 176.300 -0.453 0.000 1.037 56 R CA -0.961 54.914 56.100 -0.374 0.000 0.894 56 R CB 1.705 31.857 30.300 -0.246 0.000 1.238 56 R HN 0.585 nan 8.270 nan 0.000 0.459 57 R N 0.722 120.996 120.500 -0.377 0.000 2.673 57 R HA 0.716 5.056 4.340 0.000 0.000 0.281 57 R C -0.923 175.397 176.300 0.033 0.000 0.991 57 R CA -0.850 55.147 56.100 -0.170 0.000 0.896 57 R CB 2.628 32.799 30.300 -0.215 0.000 1.201 57 R HN 0.960 nan 8.270 nan 0.000 0.457 58 G N 1.060 109.940 108.800 0.133 0.000 2.554 58 G HA2 0.408 4.368 3.960 0.000 0.000 0.306 58 G HA3 0.408 4.368 3.960 0.000 0.000 0.306 58 G C -2.275 172.831 174.900 0.344 0.000 1.320 58 G CA -0.627 44.611 45.100 0.230 0.000 0.800 58 G HN 0.306 nan 8.290 nan 0.000 0.481 59 L N 1.132 122.543 121.223 0.313 0.000 2.305 59 L HA 0.626 4.966 4.340 0.000 0.000 0.284 59 L C -0.458 176.457 176.870 0.074 0.000 1.013 59 L CA -0.708 54.222 54.840 0.151 0.000 0.819 59 L CB 1.342 43.485 42.059 0.139 0.000 1.227 59 L HN 0.625 nan 8.230 nan 0.000 0.417 60 D N 2.934 123.275 120.400 -0.097 0.000 2.350 60 D HA 0.133 4.773 4.640 0.000 0.000 0.249 60 D C 0.217 176.437 176.300 -0.134 0.000 1.119 60 D CA 0.399 54.326 54.000 -0.120 0.000 0.886 60 D CB 0.581 41.250 40.800 -0.217 0.000 1.195 60 D HN 0.498 nan 8.370 nan 0.000 0.437 61 F N 1.580 121.452 119.950 -0.130 0.000 2.678 61 F HA 0.271 4.798 4.527 0.001 0.000 0.305 61 F C 2.072 177.882 175.800 0.016 0.000 1.090 61 F CA 0.126 58.100 58.000 -0.044 0.000 1.272 61 F CB 0.802 39.764 39.000 -0.064 0.000 1.060 61 F HN 0.695 nan 8.300 nan 0.000 0.576 62 G N 0.031 108.892 108.800 0.102 0.000 2.162 62 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 62 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 62 G C 0.696 175.680 174.900 0.140 0.000 0.976 62 G CA 0.227 45.374 45.100 0.079 0.000 0.655 62 G HN 0.237 nan 8.290 nan 0.000 0.533 63 S N -1.362 114.464 115.700 0.210 0.000 3.631 63 S HA -0.266 4.204 4.470 0.000 0.000 0.366 63 S C 1.311 176.005 174.600 0.156 0.000 0.993 63 S CA 1.775 60.100 58.200 0.208 0.000 1.167 63 S CB -1.140 62.178 63.200 0.197 0.000 0.909 63 S HN 0.918 nan 8.310 nan 0.000 0.478 64 Q N 0.062 119.975 119.800 0.189 0.000 2.324 64 Q HA 0.112 4.452 4.340 0.000 0.000 0.207 64 Q C 0.799 176.852 176.000 0.089 0.000 0.928 64 Q CA 0.750 56.631 55.803 0.131 0.000 0.890 64 Q CB 0.369 29.197 28.738 0.150 0.000 1.001 64 Q HN 0.832 nan 8.270 nan 0.000 0.517 65 K N -0.468 120.005 120.400 0.121 0.000 2.555 65 K HA 0.346 4.666 4.320 0.000 0.000 0.279 65 K C -1.337 175.286 176.600 0.038 0.000 0.986 65 K CA -0.966 55.330 56.287 0.014 0.000 0.880 65 K CB 1.511 33.931 32.500 -0.134 0.000 1.474 65 K HN -0.267 nan 8.250 nan 0.000 0.433 66 K N 0.716 121.088 120.400 -0.046 0.000 2.511 66 K HA -0.028 4.293 4.320 0.000 0.000 0.280 66 K C 1.013 177.569 176.600 -0.073 0.000 1.008 66 K CA 0.838 57.070 56.287 -0.091 0.000 1.050 66 K CB 0.623 33.062 32.500 -0.102 0.000 0.889 66 K HN 0.741 nan 8.250 nan 0.000 0.484 67 A N 3.246 125.922 122.820 -0.240 0.000 1.986 67 A HA -0.171 4.149 4.320 0.000 0.000 0.220 67 A C 1.802 179.392 177.584 0.010 0.000 1.171 67 A CA 2.197 54.083 52.037 -0.251 0.000 0.640 67 A CB -0.734 17.584 19.000 -1.137 0.000 0.811 67 A HN 0.927 nan 8.150 nan 0.000 0.451 68 T N -3.280 111.215 114.554 -0.099 0.000 3.100 68 T HA 0.031 4.382 4.350 0.000 0.000 0.253 68 T C 0.932 175.639 174.700 0.012 0.000 1.118 68 T CA 0.877 62.978 62.100 0.002 0.000 1.058 68 T CB -0.132 68.705 68.868 -0.052 0.000 0.953 68 T HN 0.304 nan 8.240 nan 0.000 0.515 69 D N 0.853 121.233 120.400 -0.033 0.000 2.219 69 D HA 0.012 4.652 4.640 0.000 0.000 0.205 69 D C -0.083 176.153 176.300 -0.107 0.000 0.970 69 D CA 0.592 54.528 54.000 -0.107 0.000 0.851 69 D CB -0.449 40.220 40.800 -0.218 0.000 0.943 69 D HN 0.524 nan 8.370 nan 0.000 0.488 70 Y N 1.661 121.977 120.300 0.026 0.000 2.569 70 Y HA -0.024 4.526 4.550 0.000 0.000 0.332 70 Y C 1.569 177.500 175.900 0.053 0.000 1.120 70 Y CA -0.223 57.918 58.100 0.067 0.000 1.416 70 Y CB 0.511 39.023 38.460 0.087 0.000 1.210 70 Y HN -0.182 nan 8.280 nan 0.000 0.528 71 D N 1.597 122.118 120.400 0.202 0.000 2.117 71 D HA -0.199 4.441 4.640 0.000 0.000 0.197 71 D C -0.404 176.026 176.300 0.216 0.000 0.987 71 D CA 1.786 55.886 54.000 0.165 0.000 0.829 71 D CB 0.029 40.921 40.800 0.153 0.000 0.961 71 D HN 0.549 nan 8.370 nan 0.000 0.460 72 Y N -0.636 119.729 120.300 0.107 0.000 2.441 72 Y HA 0.416 4.967 4.550 0.001 0.000 0.334 72 Y C -1.460 174.451 175.900 0.018 0.000 1.061 72 Y CA -0.817 57.315 58.100 0.053 0.000 1.032 72 Y CB 1.320 39.836 38.460 0.093 0.000 1.266 72 Y HN -0.296 nan 8.280 nan 0.000 0.441 73 I N 5.613 125.884 120.570 -0.498 0.000 2.468 73 I HA 0.568 4.738 4.170 0.000 0.000 0.285 73 I C 0.024 175.702 176.117 -0.732 0.000 1.039 73 I CA -0.769 60.276 61.300 -0.425 0.000 1.074 73 I CB 1.948 39.708 38.000 -0.400 0.000 1.228 73 I HN 0.797 nan 8.210 nan 0.000 0.436 74 G N 6.154 114.476 108.800 -0.797 0.000 2.400 74 G HA2 0.756 4.716 3.960 0.000 0.000 0.333 74 G HA3 0.756 4.716 3.960 0.000 0.000 0.333 74 G C -1.532 173.063 174.900 -0.509 0.000 1.143 74 G CA -0.551 44.109 45.100 -0.734 0.000 0.914 74 G HN 0.523 nan 8.290 nan 0.000 0.480 75 L N 1.480 122.533 121.223 -0.284 0.000 2.438 75 L HA 0.531 4.871 4.340 0.000 0.000 0.270 75 L C -1.500 175.413 176.870 0.072 0.000 0.972 75 L CA -0.839 53.971 54.840 -0.051 0.000 0.831 75 L CB 2.171 44.190 42.059 -0.066 0.000 1.273 75 L HN 0.350 nan 8.230 nan 0.000 0.405 76 D N 4.428 124.968 120.400 0.233 0.000 2.498 76 D HA 0.460 5.100 4.640 0.000 0.000 0.247 76 D C -1.543 174.933 176.300 0.294 0.000 1.070 76 D CA 0.208 54.374 54.000 0.276 0.000 0.842 76 D CB 2.100 43.074 40.800 0.290 0.000 1.361 76 D HN 0.475 nan 8.370 nan 0.000 0.484 77 Y N -0.952 119.393 120.300 0.076 0.000 2.571 77 Y HA 0.743 5.294 4.550 0.001 0.000 0.341 77 Y C -1.880 174.050 175.900 0.051 0.000 1.076 77 Y CA -1.218 56.913 58.100 0.052 0.000 1.029 77 Y CB 1.488 39.974 38.460 0.045 0.000 1.308 77 Y HN 0.378 nan 8.280 nan 0.000 0.461 78 A N 2.007 124.807 122.820 -0.034 0.000 2.427 78 A HA 0.969 5.289 4.320 0.000 0.000 0.298 78 A C -1.441 176.160 177.584 0.030 0.000 1.036 78 A CA -0.139 51.836 52.037 -0.104 0.000 0.701 78 A CB 1.103 20.058 19.000 -0.074 0.000 1.250 78 A HN 1.825 nan 8.150 nan 0.000 0.412 79 A N 1.095 123.951 122.820 0.060 0.000 2.587 79 A HA 0.934 5.255 4.320 0.000 0.000 0.293 79 A C -0.199 177.446 177.584 0.102 0.000 1.087 79 A CA -0.001 52.093 52.037 0.095 0.000 0.692 79 A CB 1.239 20.338 19.000 0.166 0.000 1.291 79 A HN 1.835 nan 8.150 nan 0.000 0.407 80 T N -1.155 113.458 114.554 0.098 0.000 2.859 80 T HA 0.663 5.013 4.350 0.000 0.000 0.281 80 T C -0.936 173.893 174.700 0.215 0.000 1.005 80 T CA -0.461 61.710 62.100 0.119 0.000 1.025 80 T CB 1.229 70.132 68.868 0.058 0.000 0.977 80 T HN 1.511 nan 8.240 nan 0.000 0.458 81 Y N 1.107 121.450 120.300 0.072 0.000 2.401 81 Y HA 0.669 5.220 4.550 0.000 0.000 0.330 81 Y C -1.301 174.650 175.900 0.085 0.000 1.071 81 Y CA -1.302 56.869 58.100 0.118 0.000 1.049 81 Y CB 1.718 40.281 38.460 0.173 0.000 1.239 81 Y HN 1.025 nan 8.280 nan 0.000 0.437 82 K N 4.905 125.126 120.400 -0.299 0.000 2.525 82 K HA 0.352 4.672 4.320 0.000 0.000 0.254 82 K C -1.848 174.544 176.600 -0.347 0.000 0.934 82 K CA -0.732 55.336 56.287 -0.364 0.000 0.802 82 K CB 2.076 34.462 32.500 -0.189 0.000 1.295 82 K HN 0.855 nan 8.250 nan 0.000 0.433 83 Q N 2.070 121.693 119.800 -0.295 0.000 2.278 83 Q HA 0.196 4.536 4.340 0.000 0.000 0.257 83 Q C 0.046 175.953 176.000 -0.156 0.000 0.928 83 Q CA -0.200 55.512 55.803 -0.152 0.000 0.932 83 Q CB 1.256 30.007 28.738 0.022 0.000 1.221 83 Q HN 0.822 nan 8.270 nan 0.000 0.434 84 T N -0.138 114.298 114.554 -0.197 0.000 2.990 84 T HA 0.546 4.897 4.350 0.000 0.000 0.250 84 T C 0.226 174.860 174.700 -0.109 0.000 1.041 84 T CA 0.248 62.254 62.100 -0.158 0.000 1.010 84 T CB 0.642 69.394 68.868 -0.194 0.000 1.003 84 T HN 0.461 nan 8.240 nan 0.000 0.499 85 A N 0.402 123.165 122.820 -0.094 0.000 2.539 85 A HA 0.795 5.116 4.320 0.000 0.000 0.296 85 A C -0.798 176.791 177.584 0.008 0.000 1.073 85 A CA -0.740 51.269 52.037 -0.046 0.000 0.700 85 A CB 1.909 20.871 19.000 -0.063 0.000 1.296 85 A HN 0.244 nan 8.150 nan 0.000 0.405 86 S N 0.445 116.160 115.700 0.025 0.000 2.737 86 S HA 0.558 5.029 4.470 0.000 0.000 0.269 86 S C -0.513 174.109 174.600 0.037 0.000 1.150 86 S CA 0.301 58.539 58.200 0.063 0.000 1.077 86 S CB 0.708 63.968 63.200 0.100 0.000 1.075 86 S HN 2.001 nan 8.310 nan 0.000 0.476 87 A N 3.464 126.294 122.820 0.016 0.000 3.015 87 A HA 0.589 4.909 4.320 0.000 0.000 0.293 87 A C 0.900 178.487 177.584 0.004 0.000 1.572 87 A CA -0.204 51.830 52.037 -0.006 0.000 1.274 87 A CB -0.992 17.982 19.000 -0.042 0.000 1.156 87 A HN 1.526 nan 8.150 nan 0.000 0.562 88 S N -0.140 115.582 115.700 0.037 0.000 3.559 88 S HA -0.151 4.320 4.470 0.000 0.000 0.369 88 S C 0.835 175.494 174.600 0.099 0.000 0.987 88 S CA 0.795 59.031 58.200 0.061 0.000 1.187 88 S CB -1.363 61.862 63.200 0.042 0.000 0.914 88 S HN 1.531 nan 8.310 nan 0.000 0.480 89 G N 0.659 109.537 108.800 0.131 0.000 3.075 89 G HA2 0.819 4.779 3.960 0.000 0.000 0.253 89 G HA3 0.819 4.779 3.960 0.000 0.000 0.253 89 G C -0.570 174.515 174.900 0.307 0.000 1.353 89 G CA -0.234 44.992 45.100 0.209 0.000 1.051 89 G HN 0.720 nan 8.290 nan 0.000 0.553 90 N N -2.771 116.171 118.700 0.403 0.000 3.227 90 N HA 0.607 5.347 4.740 0.000 0.000 0.241 90 N C -0.931 174.893 175.510 0.524 0.000 1.480 90 N CA -0.104 53.235 53.050 0.480 0.000 0.886 90 N CB 1.710 40.534 38.487 0.561 0.000 1.406 90 N HN 0.924 nan 8.380 nan 0.000 0.514 91 S N -1.552 114.488 115.700 0.566 0.000 2.611 91 S HA 0.826 5.296 4.470 0.000 0.000 0.268 91 S C -1.593 173.354 174.600 0.579 0.000 1.156 91 S CA -1.190 57.348 58.200 0.563 0.000 0.817 91 S CB 1.921 65.569 63.200 0.745 0.000 1.122 91 S HN 1.112 nan 8.310 nan 0.000 0.466 92 R N -0.182 120.566 120.500 0.414 0.000 2.707 92 R HA 0.806 5.146 4.340 0.000 0.000 0.272 92 R C -2.273 174.020 176.300 -0.012 0.000 1.011 92 R CA -1.084 55.203 56.100 0.311 0.000 0.893 92 R CB 1.210 31.680 30.300 0.284 0.000 1.233 92 R HN 0.611 nan 8.270 nan 0.000 0.464 93 L N 2.777 123.900 121.223 -0.167 0.000 2.325 93 L HA 0.676 5.016 4.340 0.000 0.000 0.281 93 L C -1.159 175.679 176.870 -0.053 0.000 1.004 93 L CA -0.208 54.475 54.840 -0.262 0.000 0.823 93 L CB 1.276 43.013 42.059 -0.536 0.000 1.236 93 L HN 0.991 nan 8.230 nan 0.000 0.415 94 C N 2.482 121.767 119.300 -0.025 0.000 3.239 94 C HA 0.784 5.244 4.460 0.000 0.000 0.317 94 C C -0.186 174.801 174.990 -0.006 0.000 1.310 94 C CA -1.125 57.917 59.018 0.040 0.000 1.371 94 C CB 0.784 28.647 27.740 0.205 0.000 1.714 94 C HN 0.579 nan 8.230 nan 0.000 0.473 95 V N 2.001 121.907 119.914 -0.013 0.000 2.715 95 V HA 0.401 4.522 4.120 0.000 0.000 0.299 95 V C -0.343 175.782 176.094 0.053 0.000 1.054 95 V CA 0.316 62.624 62.300 0.013 0.000 1.077 95 V CB 0.758 32.580 31.823 -0.001 0.000 0.972 95 V HN 0.950 nan 8.190 nan 0.000 0.484 96 Y N 2.022 122.189 120.300 -0.222 0.000 2.544 96 Y HA 0.777 5.327 4.550 0.001 0.000 0.342 96 Y C 0.026 175.423 175.900 -0.838 0.000 1.062 96 Y CA 0.239 57.967 58.100 -0.621 0.000 1.023 96 Y CB 2.169 40.350 38.460 -0.465 0.000 1.308 96 Y HN 0.913 nan 8.280 nan 0.000 0.457 97 G N 1.726 109.145 108.800 -2.302 0.000 2.325 97 G HA2 0.340 4.300 3.960 0.000 0.000 0.295 97 G HA3 0.340 4.300 3.960 0.000 0.000 0.295 97 G C -2.575 171.369 174.900 -1.594 0.000 1.274 97 G CA -0.943 43.277 45.100 -1.467 0.000 0.857 97 G HN 0.569 nan 8.290 nan 0.000 0.499 98 W N -0.862 120.082 121.300 -0.593 0.000 2.864 98 W HA 0.755 5.415 4.660 -0.000 0.000 0.343 98 W C -1.229 175.215 176.519 -0.124 0.000 1.109 98 W CA -0.765 56.285 57.345 -0.491 0.000 1.192 98 W CB 1.731 30.880 29.460 -0.518 0.000 1.426 98 W HN 0.280 nan 8.180 nan 0.000 0.529 99 F N 1.933 121.920 119.950 0.061 0.000 2.385 99 F HA 0.321 4.848 4.527 -0.000 0.000 0.360 99 F C 0.411 176.213 175.800 0.004 0.000 1.122 99 F CA -1.624 56.372 58.000 -0.008 0.000 1.090 99 F CB 0.752 39.682 39.000 -0.117 0.000 1.150 99 F HN 0.120 nan 8.300 nan 0.000 0.472 100 Q N 2.927 122.843 119.800 0.193 0.000 2.288 100 Q HA 0.216 4.556 4.340 0.000 0.000 0.254 100 Q C 0.495 176.526 176.000 0.051 0.000 0.932 100 Q CA 0.077 55.910 55.803 0.051 0.000 0.902 100 Q CB 0.727 29.485 28.738 0.034 0.000 1.203 100 Q HN 0.588 nan 8.270 nan 0.000 0.415 101 N N 3.283 121.990 118.700 0.011 0.000 2.187 101 N HA 0.031 4.772 4.740 0.000 0.000 0.212 101 N C -0.419 175.086 175.510 -0.007 0.000 1.152 101 N CA -0.253 52.806 53.050 0.015 0.000 0.872 101 N CB 0.198 38.700 38.487 0.025 0.000 1.025 101 N HN 0.505 nan 8.380 nan 0.000 0.514 102 R N 0.791 121.276 120.500 -0.027 0.000 2.502 102 R HA 0.233 4.573 4.340 0.000 0.000 0.292 102 R C 0.729 177.021 176.300 -0.013 0.000 0.998 102 R CA 1.458 57.540 56.100 -0.031 0.000 1.056 102 R CB -0.323 29.949 30.300 -0.048 0.000 0.939 102 R HN 0.376 nan 8.270 nan 0.000 0.411 103 G N 3.462 112.254 108.800 -0.012 0.000 2.159 103 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 103 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 103 G C -0.142 174.757 174.900 -0.001 0.000 0.977 103 G CA 0.219 45.315 45.100 -0.006 0.000 0.652 103 G HN 0.489 nan 8.290 nan 0.000 0.531 104 L N 0.204 121.428 121.223 0.001 0.000 2.346 104 L HA 0.514 4.855 4.340 0.000 0.000 0.274 104 L C -0.305 176.571 176.870 0.010 0.000 1.007 104 L CA -1.099 53.745 54.840 0.006 0.000 0.818 104 L CB 1.729 43.794 42.059 0.011 0.000 1.284 104 L HN -0.015 nan 8.230 nan 0.000 0.424 105 N N 1.380 120.087 118.700 0.011 0.000 2.422 105 N HA 0.243 4.984 4.740 0.000 0.000 0.266 105 N C 0.700 176.222 175.510 0.021 0.000 1.007 105 N CA 0.556 53.614 53.050 0.013 0.000 0.941 105 N CB 1.913 40.406 38.487 0.010 0.000 1.115 105 N HN 0.916 nan 8.380 nan 0.000 0.492 106 G N 1.359 110.173 108.800 0.025 0.000 2.179 106 G HA2 -0.236 3.725 3.960 0.000 0.000 0.257 106 G HA3 -0.236 3.725 3.960 0.000 0.000 0.257 106 G C -0.209 174.720 174.900 0.048 0.000 1.010 106 G CA 0.206 45.327 45.100 0.034 0.000 0.736 106 G HN 0.426 nan 8.290 nan 0.000 0.513 107 V N 1.645 121.588 119.914 0.048 0.000 2.459 107 V HA 0.626 4.746 4.120 0.000 0.000 0.295 107 V C -1.376 174.758 176.094 0.068 0.000 1.029 107 V CA -1.577 60.763 62.300 0.066 0.000 0.874 107 V CB 2.028 33.883 31.823 0.053 0.000 0.985 107 V HN 0.226 nan 8.190 nan 0.000 0.438 108 P HA 0.270 nan 4.420 nan 0.000 0.279 108 P C -0.652 176.685 177.300 0.062 0.000 1.252 108 P CA -0.567 62.577 63.100 0.073 0.000 0.811 108 P CB 1.286 33.033 31.700 0.078 0.000 1.035 109 L N 2.062 123.323 121.223 0.064 0.000 2.367 109 L HA 0.266 4.606 4.340 0.000 0.000 0.275 109 L C -0.832 176.061 176.870 0.038 0.000 1.129 109 L CA -0.325 54.551 54.840 0.062 0.000 0.839 109 L CB 0.671 42.761 42.059 0.051 0.000 1.133 109 L HN 0.094 nan 8.230 nan 0.000 0.453 110 V N 5.166 125.033 119.914 -0.078 0.000 2.588 110 V HA 0.344 4.464 4.120 0.000 0.000 0.304 110 V C -0.277 175.378 176.094 -0.732 0.000 1.042 110 V CA -0.768 61.251 62.300 -0.469 0.000 0.877 110 V CB 2.036 33.353 31.823 -0.844 0.000 0.996 110 V HN 0.755 nan 8.190 nan 0.000 0.425 111 E N 3.935 123.494 120.200 -1.068 0.000 2.151 111 E HA 0.543 4.894 4.350 0.000 0.000 0.275 111 E C -1.682 174.099 176.600 -1.365 0.000 0.936 111 E CA -0.577 54.735 56.400 -1.815 0.000 0.777 111 E CB 1.371 29.897 29.700 -1.957 0.000 1.108 111 E HN 0.694 nan 8.360 nan 0.000 0.401 112 Y N 2.349 121.743 120.300 -1.510 0.000 2.524 112 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 112 Y C -1.815 173.442 175.900 -1.073 0.000 1.012 112 Y CA -1.234 56.175 58.100 -1.151 0.000 1.068 112 Y CB 0.953 38.872 38.460 -0.901 0.000 1.249 112 Y HN 0.325 nan 8.280 nan 0.000 0.468 113 Y N 3.094 123.177 120.300 -0.361 0.000 2.386 113 Y HA 0.589 5.139 4.550 0.000 0.000 0.334 113 Y C -0.930 175.053 175.900 0.138 0.000 1.002 113 Y CA -1.106 56.907 58.100 -0.146 0.000 1.068 113 Y CB 2.095 40.409 38.460 -0.243 0.000 1.203 113 Y HN 0.573 nan 8.280 nan 0.000 0.443 114 I N 5.440 126.184 120.570 0.291 0.000 2.371 114 I HA 0.349 4.519 4.170 0.000 0.000 0.282 114 I C -0.732 175.517 176.117 0.220 0.000 1.031 114 I CA -0.291 61.123 61.300 0.189 0.000 1.180 114 I CB 0.623 38.514 38.000 -0.182 0.000 1.336 114 I HN 0.480 nan 8.210 nan 0.000 0.467 115 I N 6.072 126.842 120.570 0.333 0.000 2.312 115 I HA 0.175 4.345 4.170 0.000 0.000 0.291 115 I C 1.121 177.435 176.117 0.329 0.000 1.031 115 I CA -0.247 61.241 61.300 0.314 0.000 1.293 115 I CB 1.074 39.272 38.000 0.330 0.000 1.403 115 I HN 0.573 nan 8.210 nan 0.000 0.484 116 E N 3.112 123.457 120.200 0.241 0.000 2.190 116 E HA 0.052 4.402 4.350 0.000 0.000 0.191 116 E C -0.110 176.628 176.600 0.231 0.000 0.978 116 E CA 0.768 57.309 56.400 0.236 0.000 0.839 116 E CB 0.386 30.194 29.700 0.180 0.000 0.787 116 E HN 0.587 nan 8.360 nan 0.000 0.473 117 D N -1.257 119.292 120.400 0.248 0.000 2.654 117 D HA 0.241 4.881 4.640 0.000 0.000 0.231 117 D C -1.483 175.058 176.300 0.402 0.000 1.239 117 D CA -0.594 53.551 54.000 0.241 0.000 0.790 117 D CB 1.355 42.343 40.800 0.314 0.000 1.480 117 D HN -0.065 nan 8.370 nan 0.000 0.442 118 W N 1.019 122.528 121.300 0.348 0.000 3.066 118 W HA 0.669 5.330 4.660 0.001 0.000 0.330 118 W C -2.029 174.680 176.519 0.316 0.000 1.253 118 W CA -0.868 56.687 57.345 0.349 0.000 1.187 118 W CB 0.232 29.810 29.460 0.198 0.000 1.434 118 W HN 0.222 nan 8.180 nan 0.000 0.572 119 V N 2.550 122.851 119.914 0.646 0.000 2.638 119 V HA 0.314 4.434 4.120 0.000 0.000 0.306 119 V C 0.244 176.713 176.094 0.624 0.000 1.052 119 V CA -0.153 62.391 62.300 0.405 0.000 0.885 119 V CB 1.599 33.550 31.823 0.212 0.000 0.999 119 V HN 0.796 nan 8.190 nan 0.000 0.424 120 D N 1.547 122.302 120.400 0.591 0.000 2.719 120 D HA -0.210 4.430 4.640 0.000 0.000 0.170 120 D C -0.259 176.423 176.300 0.637 0.000 1.631 120 D CA 2.662 56.986 54.000 0.540 0.000 1.883 120 D CB -0.446 40.581 40.800 0.378 0.000 1.378 120 D HN 0.659 nan 8.370 nan 0.000 0.448 121 W N 0.301 121.819 121.300 0.364 0.000 3.571 121 W HA 0.535 5.195 4.660 -0.000 0.000 0.294 121 W C -1.904 174.440 176.519 -0.292 0.000 1.257 121 W CA -0.750 56.564 57.345 -0.052 0.000 1.206 121 W CB 1.209 30.677 29.460 0.013 0.000 1.325 121 W HN -0.049 nan 8.180 nan 0.000 0.546 122 V N 6.606 125.623 119.914 -1.495 0.000 2.971 122 V HA 0.639 4.759 4.120 0.000 0.000 0.309 122 V C -2.285 172.615 176.094 -1.990 0.000 1.130 122 V CA -2.438 58.956 62.300 -1.510 0.000 0.964 122 V CB 2.515 33.304 31.823 -1.722 0.000 1.029 122 V HN 0.427 nan 8.190 nan 0.000 0.427 123 P HA 0.320 nan 4.420 nan 0.000 0.266 123 P C -1.513 175.241 177.300 -0.910 0.000 1.193 123 P CA 0.402 62.785 63.100 -1.195 0.000 0.770 123 P CB 0.338 31.383 31.700 -1.093 0.000 0.836 124 D N 0.016 119.858 120.400 -0.931 0.000 2.654 124 D HA 0.719 5.359 4.640 0.000 0.000 0.231 124 D C -1.761 173.874 176.300 -1.109 0.000 1.239 124 D CA -0.357 52.945 54.000 -1.163 0.000 0.790 124 D CB 1.665 42.023 40.800 -0.737 0.000 1.480 124 D HN 0.380 nan 8.370 nan 0.000 0.442 125 A N 1.669 123.703 122.820 -1.310 0.000 2.586 125 A HA 0.589 4.909 4.320 0.000 0.000 0.290 125 A C -1.180 176.111 177.584 -0.489 0.000 1.086 125 A CA -0.718 50.901 52.037 -0.695 0.000 0.665 125 A CB 1.090 19.794 19.000 -0.493 0.000 1.279 125 A HN 0.452 nan 8.150 nan 0.000 0.423 126 Q N -0.204 119.459 119.800 -0.228 0.000 2.398 126 Q HA 0.380 4.720 4.340 0.000 0.000 0.329 126 Q C 0.480 176.483 176.000 0.005 0.000 1.079 126 Q CA 2.191 57.938 55.803 -0.095 0.000 1.041 126 Q CB 0.300 29.014 28.738 -0.041 0.000 1.084 126 Q HN 1.330 nan 8.270 nan 0.000 0.386 127 G N 2.536 111.376 108.800 0.067 0.000 2.782 127 G HA2 0.533 4.494 3.960 0.000 0.000 0.304 127 G HA3 0.533 4.494 3.960 0.000 0.000 0.304 127 G C -1.738 173.273 174.900 0.184 0.000 1.315 127 G CA -0.758 44.476 45.100 0.223 0.000 0.791 127 G HN 0.544 nan 8.290 nan 0.000 0.519 128 K N -0.320 120.216 120.400 0.227 0.000 2.422 128 K HA 0.593 4.913 4.320 0.000 0.000 0.251 128 K C -0.620 176.083 176.600 0.171 0.000 0.933 128 K CA -0.847 55.534 56.287 0.156 0.000 0.798 128 K CB 1.733 34.306 32.500 0.122 0.000 1.238 128 K HN 0.325 nan 8.250 nan 0.000 0.428 129 M N 4.018 123.695 119.600 0.129 0.000 2.216 129 M HA 0.239 4.719 4.480 0.000 0.000 0.356 129 M C -0.072 176.295 176.300 0.111 0.000 1.205 129 M CA -0.678 54.703 55.300 0.135 0.000 1.122 129 M CB 0.770 33.432 32.600 0.103 0.000 1.571 129 M HN 0.548 nan 8.290 nan 0.000 0.464 130 V N 0.407 120.402 119.914 0.134 0.000 3.102 130 V HA 0.793 4.913 4.120 0.000 0.000 0.312 130 V C -0.337 175.818 176.094 0.102 0.000 1.135 130 V CA -0.670 61.678 62.300 0.080 0.000 1.022 130 V CB 2.007 33.848 31.823 0.030 0.000 1.056 130 V HN 0.789 nan 8.190 nan 0.000 0.436 131 T N 3.662 118.245 114.554 0.047 0.000 2.772 131 T HA 0.772 5.122 4.350 0.000 0.000 0.288 131 T C -0.458 174.246 174.700 0.006 0.000 0.994 131 T CA 0.078 62.217 62.100 0.065 0.000 0.951 131 T CB 0.427 69.321 68.868 0.043 0.000 0.933 131 T HN 0.631 nan 8.240 nan 0.000 0.447 132 I N 2.175 122.771 120.570 0.044 0.000 2.619 132 I HA 0.293 4.463 4.170 0.000 0.000 0.292 132 I C -0.381 175.773 176.117 0.063 0.000 1.100 132 I CA -0.836 60.398 61.300 -0.109 0.000 1.043 132 I CB 2.116 39.775 38.000 -0.570 0.000 1.239 132 I HN 0.530 nan 8.210 nan 0.000 0.420 133 D N 4.725 125.155 120.400 0.050 0.000 2.811 133 D HA -0.205 4.436 4.640 0.000 0.000 0.231 133 D C 1.107 177.496 176.300 0.148 0.000 1.157 133 D CA 1.650 55.736 54.000 0.144 0.000 0.716 133 D CB -0.940 39.998 40.800 0.231 0.000 1.077 133 D HN 1.194 nan 8.370 nan 0.000 0.428 134 G N -1.480 107.384 108.800 0.107 0.000 2.148 134 G HA2 -0.062 3.898 3.960 0.000 0.000 0.254 134 G HA3 -0.062 3.898 3.960 0.000 0.000 0.254 134 G C 0.313 175.277 174.900 0.106 0.000 0.981 134 G CA 0.797 45.952 45.100 0.091 0.000 0.670 134 G HN 1.240 nan 8.290 nan 0.000 0.528 135 A N -0.736 122.180 122.820 0.160 0.000 2.423 135 A HA 0.819 5.139 4.320 0.000 0.000 0.304 135 A C -0.205 177.487 177.584 0.179 0.000 1.104 135 A CA -0.521 51.604 52.037 0.146 0.000 0.757 135 A CB 1.227 20.320 19.000 0.156 0.000 1.313 135 A HN 0.201 nan 8.150 nan 0.000 0.423 136 Q N 0.631 120.470 119.800 0.066 0.000 2.279 136 Q HA 0.456 4.796 4.340 0.000 0.000 0.256 136 Q C -1.674 174.326 176.000 0.000 0.000 0.937 136 Q CA 0.638 56.492 55.803 0.084 0.000 0.933 136 Q CB 0.799 29.567 28.738 0.051 0.000 1.189 136 Q HN 0.601 nan 8.270 nan 0.000 0.417 137 Y N 0.154 120.534 120.300 0.133 0.000 2.477 137 Y HA 0.331 4.881 4.550 0.000 0.000 0.347 137 Y C 0.176 176.193 175.900 0.195 0.000 0.981 137 Y CA -0.878 57.337 58.100 0.193 0.000 1.033 137 Y CB 2.231 40.834 38.460 0.238 0.000 1.245 137 Y HN 0.350 nan 8.280 nan 0.000 0.455 138 K N 4.915 125.544 120.400 0.381 0.000 2.211 138 K HA 0.583 4.903 4.320 0.000 0.000 0.275 138 K C -1.045 175.828 176.600 0.455 0.000 1.024 138 K CA -0.504 56.004 56.287 0.369 0.000 0.887 138 K CB 0.592 33.295 32.500 0.337 0.000 1.084 138 K HN 0.738 nan 8.250 nan 0.000 0.463 139 I N 2.145 122.976 120.570 0.435 0.000 2.460 139 I HA 0.697 4.868 4.170 0.000 0.000 0.298 139 I C -0.990 175.463 176.117 0.560 0.000 0.989 139 I CA -0.873 60.697 61.300 0.451 0.000 1.173 139 I CB 0.918 39.212 38.000 0.491 0.000 1.338 139 I HN 0.633 nan 8.210 nan 0.000 0.456 140 F N 2.693 122.906 119.950 0.437 0.000 2.741 140 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 140 F C -1.451 174.322 175.800 -0.045 0.000 1.149 140 F CA -0.908 57.243 58.000 0.252 0.000 0.930 140 F CB 1.044 40.088 39.000 0.073 0.000 1.312 140 F HN 0.669 nan 8.300 nan 0.000 0.450 141 Q N 2.454 122.119 119.800 -0.225 0.000 2.433 141 Q HA 0.869 5.209 4.340 0.000 0.000 0.279 141 Q C -0.986 174.981 176.000 -0.055 0.000 1.105 141 Q CA -0.893 54.660 55.803 -0.417 0.000 0.815 141 Q CB 3.073 31.068 28.738 -1.239 0.000 1.403 141 Q HN 1.008 nan 8.270 nan 0.000 0.435 142 M N -0.866 118.738 119.600 0.006 0.000 2.534 142 M HA 0.592 5.072 4.480 0.000 0.000 0.280 142 M C -1.742 174.527 176.300 -0.050 0.000 1.217 142 M CA -0.914 54.392 55.300 0.010 0.000 0.893 142 M CB 2.231 34.881 32.600 0.084 0.000 1.730 142 M HN 0.467 nan 8.290 nan 0.000 0.483 143 D N 1.958 122.311 120.400 -0.080 0.000 2.362 143 D HA 0.356 4.997 4.640 0.000 0.000 0.242 143 D C -0.915 175.294 176.300 -0.152 0.000 1.132 143 D CA 0.666 54.584 54.000 -0.137 0.000 0.907 143 D CB 0.612 41.342 40.800 -0.118 0.000 1.195 143 D HN 0.584 nan 8.370 nan 0.000 0.429 144 H N -0.428 118.351 119.070 -0.484 0.000 2.996 144 H HA 0.342 4.898 4.556 0.001 0.000 0.368 144 H C -1.313 173.657 175.328 -0.595 0.000 1.185 144 H CA -0.523 55.190 56.048 -0.558 0.000 1.160 144 H CB 1.758 31.082 29.762 -0.731 0.000 1.820 144 H HN 0.198 nan 8.280 nan 0.000 0.547 145 T N 2.375 116.447 114.554 -0.804 0.000 2.809 145 T HA 0.616 4.967 4.350 0.000 0.000 0.284 145 T C -0.084 174.425 174.700 -0.318 0.000 0.992 145 T CA -0.228 61.640 62.100 -0.386 0.000 0.957 145 T CB 1.418 70.146 68.868 -0.233 0.000 0.942 145 T HN 0.843 nan 8.240 nan 0.000 0.439 146 G N 3.482 112.346 108.800 0.107 0.000 2.313 146 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 146 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 146 G C -3.372 171.703 174.900 0.292 0.000 1.356 146 G CA -0.973 44.257 45.100 0.217 0.000 0.833 146 G HN 0.468 nan 8.290 nan 0.000 0.552 147 P HA 0.404 nan 4.420 nan 0.000 0.269 147 P C -0.352 176.922 177.300 -0.043 0.000 1.215 147 P CA 0.445 63.562 63.100 0.028 0.000 0.780 147 P CB 1.432 33.120 31.700 -0.020 0.000 0.898 148 T N 0.644 115.038 114.554 -0.267 0.000 2.841 148 T HA 0.338 4.688 4.350 0.000 0.000 0.296 148 T C 1.471 175.689 174.700 -0.804 0.000 1.166 148 T CA -0.577 61.143 62.100 -0.633 0.000 1.007 148 T CB 0.804 69.327 68.868 -0.576 0.000 1.253 148 T HN 0.347 nan 8.240 nan 0.000 0.511 149 I N 0.009 119.744 120.570 -1.393 0.000 2.700 149 I HA -0.023 4.147 4.170 0.000 0.000 0.261 149 I C 1.286 176.983 176.117 -0.699 0.000 1.219 149 I CA 1.333 61.950 61.300 -1.137 0.000 1.463 149 I CB -0.241 36.742 38.000 -1.695 0.000 1.092 149 I HN 0.256 nan 8.210 nan 0.000 0.452 150 N N 0.972 119.313 118.700 -0.598 0.000 2.299 150 N HA 0.285 5.026 4.740 0.000 0.000 0.187 150 N C 0.768 176.121 175.510 -0.262 0.000 1.099 150 N CA 0.934 53.760 53.050 -0.374 0.000 0.867 150 N CB 1.184 39.475 38.487 -0.326 0.000 0.974 150 N HN 0.670 nan 8.380 nan 0.000 0.477 151 G N -1.121 107.520 108.800 -0.265 0.000 2.247 151 G HA2 0.148 4.108 3.960 0.000 0.000 0.229 151 G HA3 0.148 4.108 3.960 0.000 0.000 0.229 151 G C -0.347 174.467 174.900 -0.142 0.000 1.345 151 G CA -0.455 44.541 45.100 -0.173 0.000 1.100 151 G HN 0.278 nan 8.290 nan 0.000 0.473 152 G N -0.418 108.329 108.800 -0.088 0.000 2.599 152 G HA2 0.547 4.507 3.960 0.000 0.000 0.264 152 G HA3 0.547 4.507 3.960 0.000 0.000 0.264 152 G C 0.764 175.649 174.900 -0.025 0.000 1.200 152 G CA 1.286 46.356 45.100 -0.049 0.000 0.896 152 G HN 1.835 nan 8.290 nan 0.000 0.536 153 S N -0.138 115.568 115.700 0.010 0.000 3.805 153 S HA -0.066 4.404 4.470 0.000 0.000 0.456 153 S C 0.451 175.082 174.600 0.052 0.000 1.125 153 S CA 1.373 59.600 58.200 0.045 0.000 0.905 153 S CB -0.531 62.684 63.200 0.026 0.000 0.653 153 S HN 0.726 nan 8.310 nan 0.000 0.483 154 E N 2.722 122.999 120.200 0.128 0.000 2.446 154 E HA 0.492 4.842 4.350 0.000 0.000 0.276 154 E C -1.279 175.451 176.600 0.218 0.000 0.969 154 E CA -1.191 55.291 56.400 0.137 0.000 0.800 154 E CB 0.951 30.713 29.700 0.103 0.000 1.341 154 E HN 0.325 nan 8.360 nan 0.000 0.460 155 T N 1.803 116.433 114.554 0.126 0.000 2.743 155 T HA 0.494 4.844 4.350 0.000 0.000 0.293 155 T C -0.827 173.960 174.700 0.146 0.000 0.945 155 T CA -0.393 61.733 62.100 0.043 0.000 1.030 155 T CB -0.322 68.530 68.868 -0.026 0.000 0.912 155 T HN 0.384 nan 8.240 nan 0.000 0.483 156 F N 0.656 120.615 119.950 0.015 0.000 2.790 156 F HA 0.811 5.338 4.527 0.000 0.000 0.337 156 F C -0.655 175.124 175.800 -0.035 0.000 1.163 156 F CA -1.568 56.433 58.000 0.002 0.000 0.997 156 F CB 1.138 40.168 39.000 0.050 0.000 1.437 156 F HN -0.055 nan 8.300 nan 0.000 0.512 157 K N 1.069 121.497 120.400 0.048 0.000 2.156 157 K HA 0.416 4.736 4.320 0.000 0.000 0.254 157 K C -1.309 175.149 176.600 -0.236 0.000 0.950 157 K CA -0.586 55.618 56.287 -0.139 0.000 0.849 157 K CB 1.885 34.312 32.500 -0.123 0.000 1.100 157 K HN 0.772 nan 8.250 nan 0.000 0.434 158 Q N 1.787 121.429 119.800 -0.264 0.000 2.316 158 Q HA 0.367 4.708 4.340 0.000 0.000 0.264 158 Q C -1.046 174.734 176.000 -0.367 0.000 0.987 158 Q CA -0.809 54.753 55.803 -0.401 0.000 0.852 158 Q CB 1.409 29.990 28.738 -0.261 0.000 1.287 158 Q HN 0.316 nan 8.270 nan 0.000 0.448 159 Y N 1.370 121.157 120.300 -0.855 0.000 2.387 159 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 159 Y C -0.577 174.605 175.900 -1.197 0.000 1.067 159 Y CA -1.543 55.925 58.100 -1.053 0.000 1.114 159 Y CB 0.813 38.451 38.460 -1.371 0.000 1.208 159 Y HN 0.481 nan 8.280 nan 0.000 0.458 160 F N 0.251 119.817 119.950 -0.640 0.000 2.556 160 F HA 0.551 5.078 4.527 -0.000 0.000 0.314 160 F C -0.094 175.630 175.800 -0.127 0.000 1.106 160 F CA -0.690 57.019 58.000 -0.486 0.000 0.911 160 F CB 2.243 40.493 39.000 -1.250 0.000 1.190 160 F HN 0.186 nan 8.300 nan 0.000 0.448 161 S N 2.001 117.986 115.700 0.474 0.000 2.552 161 S HA 0.651 5.121 4.470 0.000 0.000 0.314 161 S C -0.973 173.953 174.600 0.543 0.000 1.099 161 S CA -0.660 57.889 58.200 0.582 0.000 1.070 161 S CB 1.599 65.181 63.200 0.637 0.000 0.998 161 S HN 0.304 nan 8.310 nan 0.000 0.474 162 V N 4.379 124.597 119.914 0.507 0.000 2.357 162 V HA 0.418 4.538 4.120 0.000 0.000 0.284 162 V C 0.463 176.747 176.094 0.317 0.000 1.018 162 V CA -0.844 61.703 62.300 0.411 0.000 0.841 162 V CB 1.208 33.212 31.823 0.302 0.000 0.991 162 V HN 0.762 nan 8.190 nan 0.000 0.437 163 R N 3.391 123.981 120.500 0.151 0.000 2.484 163 R HA 0.085 4.425 4.340 0.000 0.000 0.293 163 R C 1.065 177.321 176.300 -0.074 0.000 1.023 163 R CA -0.204 55.655 56.100 -0.401 0.000 1.037 163 R CB 0.637 30.739 30.300 -0.331 0.000 0.951 163 R HN 0.665 nan 8.270 nan 0.000 0.418 164 Q N 1.960 121.685 119.800 -0.125 0.000 2.172 164 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 164 Q C 0.171 176.184 176.000 0.022 0.000 0.964 164 Q CA 1.329 57.142 55.803 0.018 0.000 0.855 164 Q CB 0.144 28.894 28.738 0.019 0.000 0.918 164 Q HN 0.610 nan 8.270 nan 0.000 0.444 165 Q N 1.359 121.139 119.800 -0.033 0.000 2.400 165 Q HA 0.188 4.528 4.340 0.000 0.000 0.255 165 Q C -1.001 174.993 176.000 -0.011 0.000 1.008 165 Q CA -0.209 55.584 55.803 -0.016 0.000 0.841 165 Q CB 0.667 29.397 28.738 -0.014 0.000 1.220 165 Q HN -0.021 nan 8.270 nan 0.000 0.474 166 K N 3.323 123.711 120.400 -0.020 0.000 2.485 166 K HA 0.046 4.367 4.320 0.000 0.000 0.277 166 K C -0.028 176.595 176.600 0.038 0.000 0.990 166 K CA 0.623 56.904 56.287 -0.010 0.000 0.994 166 K CB 0.497 32.924 32.500 -0.122 0.000 0.906 166 K HN 0.628 nan 8.250 nan 0.000 0.488 167 R N -0.764 119.802 120.500 0.109 0.000 2.752 167 R HA 0.350 4.690 4.340 0.000 0.000 0.271 167 R C -0.451 175.982 176.300 0.222 0.000 1.026 167 R CA -0.893 55.284 56.100 0.129 0.000 0.901 167 R CB 1.038 31.406 30.300 0.113 0.000 1.243 167 R HN 0.565 nan 8.270 nan 0.000 0.463 168 T N -2.613 112.050 114.554 0.182 0.000 3.231 168 T HA 0.280 4.631 4.350 0.000 0.000 0.292 168 T C -0.299 174.425 174.700 0.040 0.000 1.001 168 T CA 0.184 62.445 62.100 0.268 0.000 0.920 168 T CB -0.221 68.792 68.868 0.241 0.000 1.140 168 T HN 0.741 nan 8.240 nan 0.000 0.525 169 S N -1.018 114.527 115.700 -0.259 0.000 2.547 169 S HA 0.897 5.367 4.470 0.000 0.000 0.270 169 S C -0.230 173.984 174.600 -0.643 0.000 1.150 169 S CA -0.285 57.460 58.200 -0.758 0.000 0.850 169 S CB 1.640 64.640 63.200 -0.333 0.000 1.118 169 S HN 1.418 nan 8.310 nan 0.000 0.461 170 G N 0.831 109.199 108.800 -0.721 0.000 2.362 170 G HA2 0.244 4.204 3.960 0.000 0.000 0.288 170 G HA3 0.244 4.204 3.960 0.000 0.000 0.288 170 G C -1.824 173.101 174.900 0.042 0.000 1.305 170 G CA -0.799 44.195 45.100 -0.176 0.000 0.910 170 G HN 1.176 nan 8.290 nan 0.000 0.518 171 H N -0.069 119.065 119.070 0.105 0.000 2.467 171 H HA 0.698 5.254 4.556 0.000 0.000 0.326 171 H C -0.685 174.766 175.328 0.205 0.000 1.094 171 H CA -0.266 55.886 56.048 0.172 0.000 1.253 171 H CB 1.022 30.875 29.762 0.151 0.000 1.439 171 H HN 0.409 nan 8.280 nan 0.000 0.479 172 I N 4.349 124.623 120.570 -0.493 0.000 2.418 172 I HA 0.054 4.224 4.170 0.000 0.000 0.287 172 I C 0.179 175.907 176.117 -0.649 0.000 1.008 172 I CA -0.659 60.430 61.300 -0.351 0.000 1.104 172 I CB 1.953 39.863 38.000 -0.151 0.000 1.264 172 I HN 0.532 nan 8.210 nan 0.000 0.438 173 T N 5.667 120.003 114.554 -0.363 0.000 3.455 173 T HA 0.077 4.427 4.350 0.000 0.000 0.286 173 T C 1.593 176.026 174.700 -0.444 0.000 1.157 173 T CA -0.308 61.572 62.100 -0.367 0.000 1.090 173 T CB 0.245 69.023 68.868 -0.149 0.000 1.112 173 T HN 0.369 nan 8.240 nan 0.000 0.779 174 V N 2.623 122.194 119.914 -0.572 0.000 2.324 174 V HA -0.239 3.881 4.120 0.000 0.000 0.250 174 V C 2.721 178.137 176.094 -1.130 0.000 1.060 174 V CA 2.429 64.270 62.300 -0.766 0.000 1.042 174 V CB -0.863 30.512 31.823 -0.747 0.000 0.650 174 V HN 0.909 nan 8.190 nan 0.000 0.450 175 S N -0.371 114.773 115.700 -0.928 0.000 2.419 175 S HA -0.224 4.246 4.470 0.000 0.000 0.233 175 S C 1.563 175.840 174.600 -0.539 0.000 1.016 175 S CA 1.498 59.257 58.200 -0.735 0.000 0.974 175 S CB -0.457 62.459 63.200 -0.474 0.000 0.786 175 S HN 0.577 nan 8.310 nan 0.000 0.492 176 D N 1.362 121.447 120.400 -0.524 0.000 2.149 176 D HA 0.007 4.647 4.640 0.000 0.000 0.201 176 D C 1.755 177.690 176.300 -0.608 0.000 0.972 176 D CA 1.097 54.823 54.000 -0.457 0.000 0.835 176 D CB -0.455 40.100 40.800 -0.408 0.000 0.966 176 D HN 0.571 nan 8.370 nan 0.000 0.476 177 H N -0.542 118.084 119.070 -0.739 0.000 2.321 177 H HA -0.072 4.484 4.556 0.000 0.000 0.300 177 H C 1.762 176.369 175.328 -1.203 0.000 1.087 177 H CA 1.116 56.542 56.048 -1.036 0.000 1.319 177 H CB -0.193 28.896 29.762 -1.122 0.000 1.379 177 H HN 0.096 nan 8.280 nan 0.000 0.501 178 F N 1.214 120.665 119.950 -0.833 0.000 2.126 178 F HA -0.135 4.393 4.527 0.001 0.000 0.299 178 F C 2.220 177.820 175.800 -0.333 0.000 1.096 178 F CA 1.112 58.809 58.000 -0.504 0.000 1.255 178 F CB -0.804 38.004 39.000 -0.320 0.000 0.997 178 F HN 0.091 nan 8.300 nan 0.000 0.479 179 K N 0.006 120.309 120.400 -0.163 0.000 2.026 179 K HA -0.159 4.161 4.320 0.000 0.000 0.208 179 K C 2.011 178.498 176.600 -0.189 0.000 1.048 179 K CA 1.326 57.522 56.287 -0.151 0.000 0.929 179 K CB -0.180 32.220 32.500 -0.167 0.000 0.713 179 K HN 0.124 nan 8.250 nan 0.000 0.439 180 E N -0.036 119.987 120.200 -0.295 0.000 2.085 180 E HA -0.201 4.149 4.350 0.000 0.000 0.194 180 E C 1.895 178.351 176.600 -0.240 0.000 0.994 180 E CA 1.096 57.328 56.400 -0.280 0.000 0.801 180 E CB -0.117 29.386 29.700 -0.328 0.000 0.743 180 E HN 0.439 nan 8.360 nan 0.000 0.453 181 W N 0.663 121.811 121.300 -0.254 0.000 2.381 181 W HA 0.036 4.697 4.660 0.001 0.000 0.301 181 W C 2.485 178.712 176.519 -0.487 0.000 1.205 181 W CA 0.607 57.663 57.345 -0.482 0.000 1.285 181 W CB -1.374 28.097 29.460 0.018 0.000 1.133 181 W HN 0.067 nan 8.180 nan 0.000 0.521 182 A N 0.631 123.450 122.820 -0.001 0.000 1.908 182 A HA -0.236 4.084 4.320 0.000 0.000 0.218 182 A C 2.040 179.539 177.584 -0.141 0.000 1.181 182 A CA 2.082 54.096 52.037 -0.039 0.000 0.627 182 A CB -0.839 18.147 19.000 -0.023 0.000 0.818 182 A HN 0.279 nan 8.150 nan 0.000 0.445 183 K N -0.701 119.587 120.400 -0.187 0.000 2.280 183 K HA -0.122 4.198 4.320 0.000 0.000 0.202 183 K C 1.737 178.188 176.600 -0.248 0.000 1.047 183 K CA 1.136 57.313 56.287 -0.184 0.000 0.942 183 K CB -0.005 32.393 32.500 -0.171 0.000 0.739 183 K HN 0.435 nan 8.250 nan 0.000 0.457 184 Q N -1.042 118.479 119.800 -0.465 0.000 2.432 184 Q HA 0.038 4.378 4.340 0.000 0.000 0.205 184 Q C 1.197 176.988 176.000 -0.347 0.000 0.945 184 Q CA 0.999 56.447 55.803 -0.592 0.000 0.924 184 Q CB 0.808 28.684 28.738 -1.436 0.000 1.016 184 Q HN 0.499 nan 8.270 nan 0.000 0.503 185 G N -0.364 108.307 108.800 -0.215 0.000 2.157 185 G HA2 -0.164 3.796 3.960 0.000 0.000 0.239 185 G HA3 -0.164 3.796 3.960 0.000 0.000 0.239 185 G C -0.513 174.494 174.900 0.178 0.000 0.982 185 G CA -0.210 44.892 45.100 0.003 0.000 0.650 185 G HN 0.115 nan 8.290 nan 0.000 0.527 186 W N 1.175 122.468 121.300 -0.012 0.000 2.218 186 W HA 0.625 5.285 4.660 -0.000 0.000 0.326 186 W C 0.995 177.587 176.519 0.121 0.000 1.276 186 W CA -0.901 56.442 57.345 -0.004 0.000 1.210 186 W CB 0.031 29.304 29.460 -0.312 0.000 1.143 186 W HN 0.487 nan 8.180 nan 0.000 0.563 187 G N 3.673 112.720 108.800 0.410 0.000 2.398 187 G HA2 0.414 4.375 3.960 0.000 0.000 0.246 187 G HA3 0.414 4.375 3.960 0.000 0.000 0.246 187 G C -0.651 174.452 174.900 0.338 0.000 1.289 187 G CA -0.563 44.709 45.100 0.286 0.000 0.869 187 G HN 0.311 nan 8.290 nan 0.000 0.543 188 I N 2.904 123.562 120.570 0.146 0.000 2.420 188 I HA 0.313 4.484 4.170 0.000 0.000 0.282 188 I C 0.990 177.020 176.117 -0.146 0.000 1.019 188 I CA -0.507 60.756 61.300 -0.062 0.000 1.130 188 I CB 0.775 38.634 38.000 -0.235 0.000 1.262 188 I HN 0.573 nan 8.210 nan 0.000 0.454 189 G N 5.902 114.648 108.800 -0.090 0.000 2.531 189 G HA2 0.228 4.188 3.960 0.000 0.000 0.253 189 G HA3 0.228 4.188 3.960 0.000 0.000 0.253 189 G C 0.101 174.948 174.900 -0.088 0.000 1.439 189 G CA -0.497 44.589 45.100 -0.023 0.000 1.056 189 G HN 0.540 nan 8.290 nan 0.000 0.555 190 N N -0.246 118.471 118.700 0.028 0.000 2.529 190 N HA 0.198 4.939 4.740 0.000 0.000 0.278 190 N C -0.442 175.158 175.510 0.149 0.000 1.146 190 N CA -0.518 52.569 53.050 0.062 0.000 0.980 190 N CB 1.800 40.341 38.487 0.090 0.000 1.124 190 N HN 0.229 nan 8.380 nan 0.000 0.458 191 L N 3.479 124.794 121.223 0.153 0.000 2.433 191 L HA 0.026 4.366 4.340 0.000 0.000 0.275 191 L C 0.842 177.872 176.870 0.266 0.000 1.128 191 L CA 0.247 55.185 54.840 0.163 0.000 0.875 191 L CB -0.201 41.785 42.059 -0.122 0.000 1.171 191 L HN 0.498 nan 8.230 nan 0.000 0.463 192 Y N 5.005 125.412 120.300 0.179 0.000 2.176 192 Y HA 0.072 4.622 4.550 0.001 0.000 0.291 192 Y C 0.723 176.745 175.900 0.203 0.000 1.122 192 Y CA 1.369 59.559 58.100 0.150 0.000 1.128 192 Y CB 0.360 38.880 38.460 0.100 0.000 1.005 192 Y HN 0.733 nan 8.280 nan 0.000 0.509 193 E N -1.653 118.649 120.200 0.170 0.000 2.429 193 E HA 0.513 4.864 4.350 0.000 0.000 0.280 193 E C -2.043 174.700 176.600 0.238 0.000 1.068 193 E CA -0.969 55.530 56.400 0.166 0.000 0.837 193 E CB 1.694 31.366 29.700 -0.047 0.000 1.357 193 E HN -0.188 nan 8.360 nan 0.000 0.455 194 V N 0.340 120.437 119.914 0.305 0.000 2.482 194 V HA 0.772 4.892 4.120 0.000 0.000 0.295 194 V C -0.715 175.513 176.094 0.223 0.000 1.026 194 V CA -0.034 62.433 62.300 0.279 0.000 0.856 194 V CB 0.951 32.922 31.823 0.245 0.000 1.001 194 V HN 0.881 nan 8.190 nan 0.000 0.424 195 A N 4.413 127.325 122.820 0.154 0.000 2.469 195 A HA 0.960 5.280 4.320 0.000 0.000 0.299 195 A C -1.475 176.166 177.584 0.094 0.000 1.098 195 A CA -0.700 51.416 52.037 0.132 0.000 0.737 195 A CB 1.862 20.944 19.000 0.136 0.000 1.312 195 A HN 0.791 nan 8.150 nan 0.000 0.414 196 L N 1.456 122.734 121.223 0.091 0.000 2.295 196 L HA 0.636 4.977 4.340 0.000 0.000 0.285 196 L C -0.409 176.531 176.870 0.116 0.000 1.035 196 L CA -0.064 54.821 54.840 0.076 0.000 0.806 196 L CB 1.169 43.283 42.059 0.091 0.000 1.214 196 L HN 0.796 nan 8.230 nan 0.000 0.426 197 N N 3.705 122.436 118.700 0.052 0.000 2.352 197 N HA 0.744 5.484 4.740 0.000 0.000 0.291 197 N C -1.586 173.927 175.510 0.005 0.000 1.040 197 N CA -0.319 52.720 53.050 -0.018 0.000 0.864 197 N CB 2.022 40.401 38.487 -0.180 0.000 1.440 197 N HN 0.709 nan 8.380 nan 0.000 0.483 198 A N 2.960 125.805 122.820 0.043 0.000 2.258 198 A HA 0.561 4.881 4.320 0.000 0.000 0.316 198 A C -0.568 176.934 177.584 -0.137 0.000 1.279 198 A CA -0.584 51.444 52.037 -0.016 0.000 0.876 198 A CB 0.201 19.296 19.000 0.158 0.000 1.170 198 A HN 0.771 nan 8.150 nan 0.000 0.520 199 E N 1.916 122.035 120.200 -0.135 0.000 2.336 199 E HA 0.761 5.112 4.350 0.000 0.000 0.267 199 E C -0.265 176.278 176.600 -0.096 0.000 0.906 199 E CA -1.137 55.183 56.400 -0.133 0.000 0.781 199 E CB 2.250 31.938 29.700 -0.020 0.000 1.261 199 E HN 0.654 nan 8.360 nan 0.000 0.436 200 G N 1.459 110.218 108.800 -0.069 0.000 2.719 200 G HA2 0.373 4.334 3.960 0.000 0.000 0.298 200 G HA3 0.373 4.334 3.960 0.000 0.000 0.298 200 G C -2.087 173.024 174.900 0.352 0.000 1.433 200 G CA -0.757 44.425 45.100 0.138 0.000 1.034 200 G HN 0.480 nan 8.290 nan 0.000 0.517 201 W N 3.881 125.307 121.300 0.209 0.000 2.471 201 W HA 0.395 5.056 4.660 0.001 0.000 0.318 201 W C 0.056 176.672 176.519 0.162 0.000 1.034 201 W CA -0.666 56.777 57.345 0.164 0.000 1.224 201 W CB 1.022 30.546 29.460 0.107 0.000 1.335 201 W HN 0.814 nan 8.180 nan 0.000 0.452 202 Q N 2.829 122.390 119.800 -0.398 0.000 2.453 202 Q HA -0.262 4.078 4.340 0.000 0.000 0.294 202 Q C -0.166 175.830 176.000 -0.006 0.000 1.295 202 Q CA 1.455 57.064 55.803 -0.323 0.000 0.853 202 Q CB -1.556 26.893 28.738 -0.481 0.000 1.193 202 Q HN 0.499 nan 8.270 nan 0.000 0.461 203 S N -2.453 113.337 115.700 0.150 0.000 2.685 203 S HA 0.839 5.309 4.470 0.000 0.000 0.282 203 S C -0.524 174.232 174.600 0.260 0.000 1.159 203 S CA -0.714 57.631 58.200 0.243 0.000 0.833 203 S CB 2.776 66.224 63.200 0.413 0.000 1.151 203 S HN 0.073 nan 8.310 nan 0.000 0.485 204 S N -0.811 114.896 115.700 0.013 0.000 2.548 204 S HA 1.001 5.471 4.470 0.000 0.000 0.286 204 S C 0.023 174.125 174.600 -0.831 0.000 1.098 204 S CA -0.221 57.717 58.200 -0.437 0.000 0.930 204 S CB 1.508 64.536 63.200 -0.286 0.000 1.070 204 S HN 1.475 nan 8.310 nan 0.000 0.480 205 G N 0.143 107.897 108.800 -1.744 0.000 2.428 205 G HA2 0.605 4.565 3.960 0.000 0.000 0.305 205 G HA3 0.605 4.565 3.960 0.000 0.000 0.305 205 G C -1.629 172.430 174.900 -1.401 0.000 1.260 205 G CA 0.056 44.314 45.100 -1.403 0.000 0.853 205 G HN 1.409 nan 8.290 nan 0.000 0.480 206 V N -3.616 115.860 119.914 -0.730 0.000 2.971 206 V HA 0.975 5.095 4.120 0.000 0.000 0.309 206 V C -0.368 175.874 176.094 0.247 0.000 1.130 206 V CA -0.523 61.676 62.300 -0.167 0.000 0.964 206 V CB 1.322 33.087 31.823 -0.097 0.000 1.029 206 V HN 2.442 nan 8.190 nan 0.000 0.427 207 A N 1.911 124.964 122.820 0.388 0.000 2.414 207 A HA 0.763 5.083 4.320 0.000 0.000 0.286 207 A C -1.341 176.316 177.584 0.122 0.000 1.073 207 A CA -0.217 52.028 52.037 0.348 0.000 0.727 207 A CB 1.471 20.721 19.000 0.416 0.000 1.215 207 A HN 1.025 nan 8.150 nan 0.000 0.430 208 D N 2.783 123.214 120.400 0.053 0.000 2.460 208 D HA 0.407 5.047 4.640 0.000 0.000 0.232 208 D C -0.827 175.414 176.300 -0.098 0.000 1.079 208 D CA -0.071 53.909 54.000 -0.033 0.000 0.864 208 D CB 1.262 42.068 40.800 0.009 0.000 1.048 208 D HN 0.166 nan 8.370 nan 0.000 0.523 209 V N 4.511 124.249 119.914 -0.292 0.000 2.356 209 V HA 0.164 4.285 4.120 0.000 0.000 0.258 209 V C 1.674 177.692 176.094 -0.127 0.000 1.065 209 V CA 0.100 62.243 62.300 -0.262 0.000 0.935 209 V CB 0.431 31.913 31.823 -0.568 0.000 1.061 209 V HN 0.719 nan 8.190 nan 0.000 0.484 210 T N 1.788 116.318 114.554 -0.041 0.000 3.037 210 T HA 0.290 4.640 4.350 0.000 0.000 0.251 210 T C 0.307 175.011 174.700 0.008 0.000 1.079 210 T CA 0.233 62.327 62.100 -0.011 0.000 1.067 210 T CB 0.352 69.218 68.868 -0.003 0.000 0.948 210 T HN 0.341 nan 8.240 nan 0.000 0.496 211 L N 0.924 122.159 121.223 0.020 0.000 2.438 211 L HA 0.732 5.072 4.340 0.000 0.000 0.270 211 L C -2.142 174.771 176.870 0.073 0.000 0.972 211 L CA -1.432 53.431 54.840 0.038 0.000 0.831 211 L CB 2.212 44.291 42.059 0.032 0.000 1.273 211 L HN 0.166 nan 8.230 nan 0.000 0.405 212 L N 4.667 125.920 121.223 0.051 0.000 2.580 212 L HA 0.603 4.944 4.340 0.000 0.000 0.266 212 L C -1.836 175.019 176.870 -0.026 0.000 0.955 212 L CA -0.030 54.843 54.840 0.056 0.000 0.886 212 L CB 1.791 43.882 42.059 0.053 0.000 1.263 212 L HN 0.568 nan 8.230 nan 0.000 0.406 213 D N 3.290 123.734 120.400 0.073 0.000 2.787 213 D HA 0.699 5.340 4.640 0.000 0.000 0.246 213 D C -1.590 174.849 176.300 0.231 0.000 1.150 213 D CA -0.037 54.042 54.000 0.131 0.000 0.864 213 D CB 2.539 43.473 40.800 0.223 0.000 1.481 213 D HN 0.271 nan 8.370 nan 0.000 0.509 214 V N 4.759 124.858 119.914 0.308 0.000 2.531 214 V HA 0.622 4.742 4.120 0.000 0.000 0.301 214 V C -0.869 175.486 176.094 0.436 0.000 1.034 214 V CA -0.757 61.735 62.300 0.321 0.000 0.865 214 V CB 1.080 33.108 31.823 0.341 0.000 0.995 214 V HN 0.551 nan 8.190 nan 0.000 0.424 215 Y N 1.399 121.848 120.300 0.249 0.000 2.625 215 Y HA 0.906 5.457 4.550 0.001 0.000 0.338 215 Y C -0.567 175.492 175.900 0.265 0.000 1.123 215 Y CA -1.012 57.223 58.100 0.224 0.000 1.046 215 Y CB 1.861 40.444 38.460 0.206 0.000 1.299 215 Y HN 0.464 nan 8.280 nan 0.000 0.464 216 T N 1.142 115.925 114.554 0.382 0.000 2.893 216 T HA 0.672 5.023 4.350 0.000 0.000 0.293 216 T C -0.452 174.499 174.700 0.417 0.000 1.027 216 T CA -0.561 61.764 62.100 0.375 0.000 0.988 216 T CB 1.632 70.742 68.868 0.402 0.000 1.043 216 T HN 1.002 nan 8.240 nan 0.000 0.461 217 T N 0.000 114.808 114.554 0.423 0.000 3.816 217 T HA 0.000 4.350 4.350 0.000 0.000 0.228 217 T CA 0.000 62.278 62.100 0.297 0.000 1.349 217 T CB 0.000 69.010 68.868 0.236 0.000 0.612 217 T HN 0.000 nan 8.240 nan 0.000 0.658