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 1ryi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE GAHAECEERD AFFDFAMHSQ RLYKGLGEEL YALSGVDIRQ HNGGMFKLAF DATA SEQUENCE SEEDVLQLRQ MDDLDSVSWY SKEEVLEKEP YASGDIFGAS FIQDDVHVEP DATA SEQUENCE YFVCKAYVKA AKMLGAEIFE HTPVLHVERD GEALFIKTPS GDVWANHVVV DATA SEQUENCE ASGVWSGMFF KQLGLNNAFL PVKGECLSVW NDDIPLTKTL YHDHCYIVPR DATA SEQUENCE KSGRLVVGAT MKPGDWSETP DLGGLESVMK KAKTMLPAIQ NMKVDRFWAG DATA SEQUENCE LRPGTKDGKP YIGRHPEDSR ILFAAGHFRN GILLAPATGA LISDLIMNKE DATA SEQUENCE VNQDWLHAFR IDRK 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 0.000 176.421 176.300 0.201 0.000 1.140 1 M CA 0.000 55.441 55.300 0.236 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 K N 2.065 122.605 120.400 0.234 0.000 2.120 2 K HA 0.374 4.694 4.320 -0.000 0.000 0.245 2 K C 0.739 177.344 176.600 0.008 0.000 1.024 2 K CA -0.416 55.870 56.287 -0.002 0.000 0.906 2 K CB 0.953 33.272 32.500 -0.301 0.000 1.051 2 K HN 0.652 nan 8.250 nan 0.000 0.491 3 R N 0.088 120.595 120.500 0.011 0.000 2.100 3 R HA -0.024 4.316 4.340 -0.000 0.000 0.220 3 R C 0.693 177.120 176.300 0.213 0.000 1.091 3 R CA 0.904 57.086 56.100 0.137 0.000 0.986 3 R CB 0.137 30.517 30.300 0.133 0.000 0.888 3 R HN 0.488 nan 8.270 nan 0.000 0.444 4 H N -0.882 118.157 119.070 -0.051 0.000 2.600 4 H HA 0.288 4.844 4.556 -0.000 0.000 0.357 4 H C -1.523 173.669 175.328 -0.227 0.000 1.106 4 H CA -0.625 55.431 56.048 0.013 0.000 1.193 4 H CB 1.020 30.783 29.762 0.002 0.000 1.594 4 H HN -0.122 nan 8.280 nan 0.000 0.526 5 Y N 2.007 122.391 120.300 0.140 0.000 2.499 5 Y HA 0.142 4.692 4.550 -0.000 0.000 0.347 5 Y C 1.572 177.581 175.900 0.182 0.000 0.987 5 Y CA -0.713 57.514 58.100 0.212 0.000 1.044 5 Y CB 1.893 40.440 38.460 0.145 0.000 1.245 5 Y HN 0.617 nan 8.280 nan 0.000 0.461 6 E N 1.690 122.124 120.200 0.391 0.000 2.077 6 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 6 E C -0.056 176.679 176.600 0.225 0.000 0.989 6 E CA 1.124 57.702 56.400 0.296 0.000 0.800 6 E CB 0.169 29.990 29.700 0.203 0.000 0.746 6 E HN 0.504 nan 8.360 nan 0.000 0.452 7 A N 0.677 123.608 122.820 0.185 0.000 2.422 7 A HA 0.532 4.852 4.320 -0.000 0.000 0.302 7 A C -1.040 176.586 177.584 0.071 0.000 1.041 7 A CA -0.569 51.537 52.037 0.115 0.000 0.708 7 A CB 1.959 20.982 19.000 0.038 0.000 1.257 7 A HN -0.019 nan 8.150 nan 0.000 0.414 8 V N 2.485 122.431 119.914 0.053 0.000 2.540 8 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 8 V C -0.524 175.566 176.094 -0.008 0.000 1.035 8 V CA -0.502 61.814 62.300 0.027 0.000 0.873 8 V CB 1.810 33.704 31.823 0.117 0.000 0.992 8 V HN 0.711 nan 8.190 nan 0.000 0.428 9 V N 6.274 126.171 119.914 -0.027 0.000 2.398 9 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 9 V C -0.119 175.974 176.094 -0.001 0.000 1.026 9 V CA -0.438 61.836 62.300 -0.042 0.000 0.868 9 V CB 1.766 33.554 31.823 -0.059 0.000 0.982 9 V HN 0.673 nan 8.190 nan 0.000 0.443 10 I N 4.749 125.283 120.570 -0.060 0.000 2.307 10 I HA 0.716 4.886 4.170 -0.000 0.000 0.287 10 I C 0.674 176.783 176.117 -0.014 0.000 1.054 10 I CA -0.008 61.253 61.300 -0.065 0.000 1.218 10 I CB 0.960 38.757 38.000 -0.337 0.000 1.398 10 I HN 0.879 nan 8.210 nan 0.000 0.475 11 G N 3.452 112.277 108.800 0.042 0.000 2.764 11 G HA2 0.137 4.097 3.960 -0.000 0.000 0.678 11 G HA3 0.137 4.097 3.960 -0.000 0.000 0.678 11 G C -0.228 174.686 174.900 0.024 0.000 1.341 11 G CA -0.498 44.635 45.100 0.055 0.000 0.836 11 G HN 0.830 nan 8.290 nan 0.000 0.632 12 G N 0.332 109.142 108.800 0.017 0.000 4.547 12 G HA2 0.696 4.656 3.960 -0.000 0.000 0.301 12 G HA3 0.696 4.656 3.960 -0.000 0.000 0.301 12 G C 0.786 175.686 174.900 -0.001 0.000 1.240 12 G CA 0.986 46.080 45.100 -0.011 0.000 0.970 12 G HN 1.293 nan 8.290 nan 0.000 0.574 13 G N -0.185 108.630 108.800 0.025 0.000 2.508 13 G HA2 0.320 4.280 3.960 -0.000 0.000 0.278 13 G HA3 0.320 4.280 3.960 -0.000 0.000 0.278 13 G C 1.120 176.021 174.900 0.001 0.000 1.389 13 G CA -0.610 44.511 45.100 0.034 0.000 1.050 13 G HN 0.190 nan 8.290 nan 0.000 0.522 14 I N -0.497 120.078 120.570 0.009 0.000 2.335 14 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 14 I C 2.207 178.285 176.117 -0.065 0.000 1.129 14 I CA 0.838 62.140 61.300 0.003 0.000 1.402 14 I CB 0.025 38.056 38.000 0.051 0.000 1.069 14 I HN 0.241 nan 8.210 nan 0.000 0.424 15 I N 0.778 121.302 120.570 -0.077 0.000 2.163 15 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 15 I C 2.721 178.788 176.117 -0.084 0.000 1.081 15 I CA 1.763 62.998 61.300 -0.108 0.000 1.353 15 I CB -2.239 35.680 38.000 -0.136 0.000 1.054 15 I HN 0.275 nan 8.210 nan 0.000 0.407 16 G N 0.264 109.035 108.800 -0.049 0.000 2.442 16 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 16 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 16 G C 1.830 176.677 174.900 -0.088 0.000 1.141 16 G CA 1.050 46.120 45.100 -0.048 0.000 0.763 16 G HN 0.389 nan 8.290 nan 0.000 0.554 17 S N 1.040 116.676 115.700 -0.105 0.000 2.356 17 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 17 S C 2.821 177.256 174.600 -0.275 0.000 1.032 17 S CA 1.225 59.350 58.200 -0.124 0.000 1.005 17 S CB -0.435 62.726 63.200 -0.065 0.000 0.867 17 S HN 0.595 nan 8.310 nan 0.000 0.449 18 A N 1.492 123.999 122.820 -0.523 0.000 1.883 18 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 18 A C 2.091 179.507 177.584 -0.279 0.000 1.186 18 A CA 1.363 52.830 52.037 -0.951 0.000 0.624 18 A CB -0.800 17.701 19.000 -0.832 0.000 0.822 18 A HN 0.475 nan 8.150 nan 0.000 0.444 19 I N -0.176 120.334 120.570 -0.101 0.000 2.163 19 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 19 I C 2.985 179.100 176.117 -0.005 0.000 1.085 19 I CA 1.129 62.443 61.300 0.023 0.000 1.347 19 I CB -0.370 37.633 38.000 0.005 0.000 1.044 19 I HN 0.362 nan 8.210 nan 0.000 0.408 20 A N 0.156 122.942 122.820 -0.056 0.000 1.908 20 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 20 A C 2.306 179.861 177.584 -0.048 0.000 1.181 20 A CA 1.879 53.881 52.037 -0.058 0.000 0.627 20 A CB -1.085 17.869 19.000 -0.076 0.000 0.818 20 A HN 0.558 nan 8.150 nan 0.000 0.445 21 Y N -0.799 119.381 120.300 -0.201 0.000 2.114 21 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 21 Y C 2.167 177.922 175.900 -0.242 0.000 1.143 21 Y CA 1.940 59.898 58.100 -0.237 0.000 1.135 21 Y CB -0.695 37.603 38.460 -0.271 0.000 0.980 21 Y HN 0.388 nan 8.280 nan 0.000 0.499 22 Y N -0.217 119.996 120.300 -0.145 0.000 2.274 22 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 22 Y C 2.400 178.187 175.900 -0.188 0.000 1.145 22 Y CA 1.307 59.278 58.100 -0.215 0.000 1.203 22 Y CB -0.385 38.041 38.460 -0.058 0.000 0.984 22 Y HN 0.147 nan 8.280 nan 0.000 0.533 23 L N -0.874 120.338 121.223 -0.018 0.000 2.056 23 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 23 L C 2.716 179.541 176.870 -0.075 0.000 1.078 23 L CA 1.012 55.829 54.840 -0.038 0.000 0.749 23 L CB -0.755 41.286 42.059 -0.030 0.000 0.901 23 L HN 0.227 nan 8.230 nan 0.000 0.433 24 A N -0.113 122.638 122.820 -0.115 0.000 1.902 24 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 24 A C 2.372 179.866 177.584 -0.150 0.000 1.181 24 A CA 1.882 53.850 52.037 -0.114 0.000 0.623 24 A CB -0.453 18.482 19.000 -0.109 0.000 0.818 24 A HN 0.305 nan 8.150 nan 0.000 0.443 25 K N -0.393 119.847 120.400 -0.267 0.000 2.209 25 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 25 K C 1.069 177.600 176.600 -0.116 0.000 1.048 25 K CA 1.263 57.399 56.287 -0.252 0.000 0.940 25 K CB -0.025 32.215 32.500 -0.434 0.000 0.729 25 K HN 0.397 nan 8.250 nan 0.000 0.451 26 E N 0.815 120.966 120.200 -0.081 0.000 2.494 26 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 26 E C -0.203 176.378 176.600 -0.031 0.000 1.074 26 E CA 0.081 56.458 56.400 -0.039 0.000 0.867 26 E CB 0.068 29.753 29.700 -0.025 0.000 0.924 26 E HN 0.306 nan 8.360 nan 0.000 0.502 27 N N 1.240 119.917 118.700 -0.038 0.000 2.741 27 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 27 N C -0.423 175.084 175.510 -0.004 0.000 1.112 27 N CA 0.773 53.811 53.050 -0.020 0.000 0.750 27 N CB -0.849 37.631 38.487 -0.012 0.000 1.119 27 N HN 0.155 nan 8.380 nan 0.000 0.561 28 K N 1.652 122.047 120.400 -0.008 0.000 2.339 28 K HA 0.087 4.407 4.320 -0.000 0.000 0.286 28 K C 0.640 177.265 176.600 0.042 0.000 1.050 28 K CA -0.232 56.062 56.287 0.013 0.000 0.956 28 K CB 0.589 33.084 32.500 -0.009 0.000 0.990 28 K HN 0.250 nan 8.250 nan 0.000 0.475 29 N N 2.655 121.408 118.700 0.089 0.000 2.406 29 N HA 0.005 4.745 4.740 -0.000 0.000 0.265 29 N C -1.084 174.553 175.510 0.212 0.000 1.203 29 N CA 0.378 53.519 53.050 0.152 0.000 0.945 29 N CB 0.499 39.090 38.487 0.172 0.000 1.165 29 N HN 0.272 nan 8.380 nan 0.000 0.485 30 T N 1.929 116.564 114.554 0.135 0.000 2.863 30 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 30 T C -0.734 173.859 174.700 -0.177 0.000 1.009 30 T CA -0.571 61.536 62.100 0.012 0.000 0.989 30 T CB 1.739 70.587 68.868 -0.035 0.000 1.004 30 T HN 0.599 nan 8.240 nan 0.000 0.455 31 A N 2.465 125.035 122.820 -0.417 0.000 2.374 31 A HA 0.911 5.231 4.320 -0.000 0.000 0.317 31 A C -1.324 175.986 177.584 -0.457 0.000 1.094 31 A CA -0.758 50.899 52.037 -0.633 0.000 0.765 31 A CB 1.225 19.488 19.000 -1.228 0.000 1.268 31 A HN 0.841 nan 8.150 nan 0.000 0.438 32 L N 1.310 122.245 121.223 -0.481 0.000 2.385 32 L HA 0.798 5.138 4.340 -0.000 0.000 0.273 32 L C -1.898 174.706 176.870 -0.443 0.000 0.990 32 L CA -0.586 54.050 54.840 -0.340 0.000 0.821 32 L CB 1.334 43.275 42.059 -0.198 0.000 1.279 32 L HN 0.673 nan 8.230 nan 0.000 0.412 33 F N 3.060 123.020 119.950 0.016 0.000 2.458 33 F HA 0.539 5.066 4.527 -0.000 0.000 0.336 33 F C -0.055 175.747 175.800 0.004 0.000 1.114 33 F CA -0.522 57.503 58.000 0.041 0.000 0.987 33 F CB 1.830 40.823 39.000 -0.011 0.000 1.130 33 F HN 0.403 nan 8.300 nan 0.000 0.458 34 E N 0.982 121.279 120.200 0.162 0.000 2.256 34 E HA 0.392 4.742 4.350 -0.000 0.000 0.268 34 E C -0.274 176.339 176.600 0.023 0.000 0.877 34 E CA -0.485 55.947 56.400 0.053 0.000 0.757 34 E CB 1.847 31.537 29.700 -0.016 0.000 1.183 34 E HN 0.415 nan 8.360 nan 0.000 0.418 35 S N 2.225 117.916 115.700 -0.016 0.000 2.370 35 S HA 0.014 4.484 4.470 -0.000 0.000 0.226 35 S C 0.948 175.490 174.600 -0.097 0.000 1.033 35 S CA 1.338 59.511 58.200 -0.046 0.000 1.011 35 S CB -0.106 63.029 63.200 -0.107 0.000 0.852 35 S HN 0.656 nan 8.310 nan 0.000 0.457 36 G N 0.541 109.241 108.800 -0.166 0.000 3.414 36 G HA2 0.482 4.442 3.960 -0.000 0.000 0.189 36 G HA3 0.482 4.442 3.960 -0.000 0.000 0.189 36 G C -0.282 174.383 174.900 -0.392 0.000 1.329 36 G CA 0.130 45.085 45.100 -0.241 0.000 0.851 36 G HN 0.414 nan 8.290 nan 0.000 0.671 37 T N -0.964 113.443 114.554 -0.245 0.000 2.929 37 T HA 0.583 4.933 4.350 -0.000 0.000 0.284 37 T C 0.324 174.981 174.700 -0.072 0.000 1.014 37 T CA -0.715 61.279 62.100 -0.175 0.000 1.051 37 T CB 1.463 70.290 68.868 -0.069 0.000 1.028 37 T HN 0.165 nan 8.240 nan 0.000 0.485 38 M N 2.071 121.644 119.600 -0.045 0.000 2.284 38 M HA 0.253 4.733 4.480 -0.000 0.000 0.351 38 M C 1.652 177.974 176.300 0.037 0.000 1.443 38 M CA 1.003 56.286 55.300 -0.028 0.000 1.031 38 M CB -0.746 31.817 32.600 -0.061 0.000 1.893 38 M HN 1.330 nan 8.290 nan 0.000 0.456 39 G N 2.837 111.659 108.800 0.036 0.000 2.162 39 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 39 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 39 G C 0.824 175.807 174.900 0.138 0.000 0.976 39 G CA 0.451 45.612 45.100 0.101 0.000 0.655 39 G HN 1.047 nan 8.290 nan 0.000 0.533 40 G N -0.970 107.874 108.800 0.073 0.000 2.920 40 G HA2 0.330 4.290 3.960 -0.000 0.000 0.208 40 G HA3 0.330 4.290 3.960 -0.000 0.000 0.208 40 G C 1.415 176.336 174.900 0.035 0.000 1.159 40 G CA 1.107 46.222 45.100 0.025 0.000 0.784 40 G HN 0.492 nan 8.290 nan 0.000 0.535 41 R N -0.576 119.975 120.500 0.085 0.000 2.188 41 R HA 0.251 4.591 4.340 -0.000 0.000 0.118 41 R C 2.185 178.594 176.300 0.182 0.000 1.695 41 R CA 0.320 56.520 56.100 0.167 0.000 1.482 41 R CB -1.151 29.303 30.300 0.256 0.000 1.232 41 R HN 0.016 nan 8.270 nan 0.000 0.459 42 T N 1.924 116.618 114.554 0.233 0.000 2.833 42 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 42 T C 1.766 176.539 174.700 0.122 0.000 1.054 42 T CA 1.901 64.101 62.100 0.166 0.000 1.135 42 T CB -0.328 68.621 68.868 0.135 0.000 0.869 42 T HN 0.396 nan 8.240 nan 0.000 0.466 43 T N 1.812 116.434 114.554 0.112 0.000 2.699 43 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 43 T C 2.253 176.996 174.700 0.071 0.000 1.036 43 T CA 1.447 63.599 62.100 0.087 0.000 1.147 43 T CB -0.387 68.529 68.868 0.081 0.000 0.862 43 T HN 0.307 nan 8.240 nan 0.000 0.446 44 S N 0.453 116.184 115.700 0.051 0.000 2.481 44 S HA 0.174 4.644 4.470 -0.000 0.000 0.231 44 S C 2.199 176.735 174.600 -0.107 0.000 0.996 44 S CA 0.582 58.750 58.200 -0.054 0.000 0.942 44 S CB -0.155 62.967 63.200 -0.130 0.000 0.768 44 S HN 0.570 nan 8.310 nan 0.000 0.520 45 A N 0.791 123.644 122.820 0.054 0.000 2.132 45 A HA 0.619 4.939 4.320 -0.000 0.000 0.213 45 A C 1.057 178.845 177.584 0.340 0.000 1.154 45 A CA 0.282 52.469 52.037 0.249 0.000 0.753 45 A CB -0.211 18.984 19.000 0.325 0.000 0.826 45 A HN 0.436 nan 8.150 nan 0.000 0.469 46 A N -0.600 122.321 122.820 0.168 0.000 2.388 46 A HA 0.581 4.901 4.320 -0.000 0.000 0.257 46 A C 1.493 179.159 177.584 0.138 0.000 1.095 46 A CA 0.251 52.373 52.037 0.142 0.000 0.791 46 A CB 0.259 19.306 19.000 0.078 0.000 1.029 46 A HN 0.991 nan 8.150 nan 0.000 0.489 47 A N 1.524 124.401 122.820 0.095 0.000 1.902 47 A HA 0.347 4.667 4.320 -0.000 0.000 0.217 47 A C 1.867 179.440 177.584 -0.020 0.000 1.181 47 A CA 1.925 53.979 52.037 0.028 0.000 0.623 47 A CB -0.850 18.031 19.000 -0.199 0.000 0.818 47 A HN 2.653 nan 8.150 nan 0.000 0.443 48 G N -2.564 106.216 108.800 -0.032 0.000 2.148 48 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.203 48 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.203 48 G C 0.146 175.031 174.900 -0.025 0.000 0.993 48 G CA 0.070 45.168 45.100 -0.004 0.000 0.661 48 G HN 0.373 nan 8.290 nan 0.000 0.518 49 M N 0.886 120.442 119.600 -0.074 0.000 2.252 49 M HA 0.266 4.746 4.480 -0.000 0.000 0.348 49 M C 0.993 177.249 176.300 -0.074 0.000 1.334 49 M CA 0.564 55.827 55.300 -0.062 0.000 1.071 49 M CB 0.416 32.959 32.600 -0.095 0.000 1.763 49 M HN 0.061 nan 8.290 nan 0.000 0.452 50 L N 3.802 124.962 121.223 -0.104 0.000 2.423 50 L HA 0.237 4.577 4.340 -0.000 0.000 0.249 50 L C 0.995 177.839 176.870 -0.042 0.000 1.276 50 L CA -0.392 54.379 54.840 -0.116 0.000 1.199 50 L CB -0.680 41.243 42.059 -0.225 0.000 1.407 50 L HN 0.913 nan 8.230 nan 0.000 0.410 51 G N 0.569 109.361 108.800 -0.012 0.000 3.458 51 G HA2 0.305 4.265 3.960 -0.000 0.000 0.256 51 G HA3 0.305 4.265 3.960 -0.000 0.000 0.256 51 G C 1.105 176.049 174.900 0.073 0.000 0.938 51 G CA 0.311 45.408 45.100 -0.005 0.000 1.890 51 G HN 0.655 nan 8.290 nan 0.000 0.639 52 A N 0.442 123.345 122.820 0.138 0.000 2.015 52 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 52 A C 1.626 179.381 177.584 0.285 0.000 1.163 52 A CA 0.720 52.875 52.037 0.197 0.000 0.646 52 A CB -0.367 18.718 19.000 0.142 0.000 0.806 52 A HN 0.654 nan 8.150 nan 0.000 0.448 53 H N -1.046 118.098 119.070 0.123 0.000 2.567 53 H HA 0.377 4.933 4.556 -0.000 0.000 0.294 53 H C 1.306 176.613 175.328 -0.035 0.000 1.050 53 H CA 0.384 56.488 56.048 0.093 0.000 1.168 53 H CB 0.138 29.927 29.762 0.044 0.000 1.422 53 H HN 0.521 nan 8.280 nan 0.000 0.562 54 A N 0.520 123.370 122.820 0.050 0.000 2.345 54 A HA 0.062 4.382 4.320 -0.000 0.000 0.225 54 A C 1.459 179.091 177.584 0.080 0.000 1.243 54 A CA 0.173 52.213 52.037 0.005 0.000 0.875 54 A CB 0.202 19.192 19.000 -0.018 0.000 0.929 54 A HN 0.237 nan 8.150 nan 0.000 0.502 55 E N -1.569 118.701 120.200 0.116 0.000 2.601 55 E HA 0.051 4.401 4.350 -0.000 0.000 0.219 55 E C 1.094 177.740 176.600 0.077 0.000 0.964 55 E CA 0.653 57.160 56.400 0.178 0.000 1.050 55 E CB 0.362 30.254 29.700 0.319 0.000 1.068 55 E HN 0.694 nan 8.360 nan 0.000 0.496 56 C N 0.698 119.862 119.300 -0.227 0.000 2.791 56 C HA 0.260 4.720 4.460 -0.000 0.000 0.270 56 C C 0.201 174.971 174.990 -0.367 0.000 1.257 56 C CA -0.733 57.836 59.018 -0.750 0.000 1.699 56 C CB -1.386 25.544 27.740 -1.350 0.000 1.904 56 C HN 0.096 nan 8.230 nan 0.000 0.603 57 E N 1.331 121.432 120.200 -0.164 0.000 2.159 57 E HA 0.430 4.780 4.350 -0.000 0.000 0.272 57 E C 0.382 176.947 176.600 -0.059 0.000 1.138 57 E CA 0.631 56.977 56.400 -0.089 0.000 0.915 57 E CB 0.198 29.877 29.700 -0.036 0.000 1.028 57 E HN 0.527 nan 8.360 nan 0.000 0.423 58 E N 2.642 122.806 120.200 -0.060 0.000 3.953 58 E HA -0.217 4.133 4.350 -0.000 0.000 0.326 58 E C -0.321 176.283 176.600 0.007 0.000 0.550 58 E CA 0.852 57.248 56.400 -0.008 0.000 2.064 58 E CB -1.033 28.686 29.700 0.032 0.000 1.819 58 E HN 0.584 nan 8.360 nan 0.000 0.558 59 R N 1.351 121.820 120.500 -0.053 0.000 3.188 59 R HA -0.210 4.130 4.340 -0.000 0.000 0.247 59 R C -0.811 175.575 176.300 0.142 0.000 0.918 59 R CA 1.442 57.528 56.100 -0.024 0.000 0.629 59 R CB -1.672 28.578 30.300 -0.084 0.000 1.087 59 R HN 0.497 nan 8.270 nan 0.000 0.462 60 D N -1.665 118.873 120.400 0.231 0.000 2.723 60 D HA 0.461 5.101 4.640 -0.000 0.000 0.247 60 D C 0.865 177.293 176.300 0.213 0.000 1.134 60 D CA -0.148 53.972 54.000 0.201 0.000 1.099 60 D CB -0.234 40.699 40.800 0.222 0.000 1.287 60 D HN -0.066 nan 8.370 nan 0.000 0.634 61 A N -1.019 121.835 122.820 0.056 0.000 2.015 61 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 61 A C 1.900 179.462 177.584 -0.037 0.000 1.163 61 A CA 0.876 52.916 52.037 0.006 0.000 0.646 61 A CB -1.116 17.766 19.000 -0.196 0.000 0.806 61 A HN 0.451 nan 8.150 nan 0.000 0.448 62 F N -1.693 118.334 119.950 0.128 0.000 2.113 62 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 62 F C 1.997 177.951 175.800 0.258 0.000 1.103 62 F CA 1.293 59.401 58.000 0.180 0.000 1.248 62 F CB -0.685 38.398 39.000 0.139 0.000 0.999 62 F HN 0.326 nan 8.300 nan 0.000 0.475 63 F N 1.652 121.769 119.950 0.278 0.000 2.126 63 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 63 F C 2.056 177.942 175.800 0.143 0.000 1.096 63 F CA 1.683 59.775 58.000 0.155 0.000 1.255 63 F CB -0.675 38.376 39.000 0.085 0.000 0.997 63 F HN -0.098 nan 8.300 nan 0.000 0.479 64 D N -0.282 120.179 120.400 0.102 0.000 2.117 64 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 64 D C 2.153 178.476 176.300 0.039 0.000 0.987 64 D CA 1.329 55.386 54.000 0.095 0.000 0.829 64 D CB -0.766 40.279 40.800 0.407 0.000 0.961 64 D HN 0.342 nan 8.370 nan 0.000 0.460 65 F N 1.636 121.403 119.950 -0.306 0.000 2.146 65 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 65 F C 2.224 177.828 175.800 -0.326 0.000 1.096 65 F CA 1.185 58.726 58.000 -0.765 0.000 1.275 65 F CB -0.352 38.268 39.000 -0.632 0.000 1.008 65 F HN -0.074 nan 8.300 nan 0.000 0.480 66 A N 0.108 122.872 122.820 -0.094 0.000 1.902 66 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 66 A C 2.203 179.666 177.584 -0.201 0.000 1.181 66 A CA 1.802 53.767 52.037 -0.119 0.000 0.623 66 A CB -0.616 18.403 19.000 0.031 0.000 0.818 66 A HN 0.358 nan 8.150 nan 0.000 0.443 67 M N -1.325 118.091 119.600 -0.307 0.000 2.175 67 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 67 M C 2.016 178.241 176.300 -0.125 0.000 1.063 67 M CA 1.937 57.083 55.300 -0.257 0.000 1.119 67 M CB -1.519 30.833 32.600 -0.413 0.000 1.377 67 M HN 0.777 nan 8.290 nan 0.000 0.415 68 H N -0.275 118.662 119.070 -0.222 0.000 2.353 68 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 68 H C 2.332 177.518 175.328 -0.236 0.000 1.090 68 H CA 2.363 58.303 56.048 -0.180 0.000 1.327 68 H CB 0.101 29.734 29.762 -0.216 0.000 1.383 68 H HN 0.246 nan 8.280 nan 0.000 0.508 69 S N -0.732 114.775 115.700 -0.323 0.000 2.383 69 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 69 S C 2.146 176.695 174.600 -0.085 0.000 1.026 69 S CA 1.361 59.382 58.200 -0.297 0.000 0.981 69 S CB -0.291 62.711 63.200 -0.331 0.000 0.818 69 S HN 0.657 nan 8.310 nan 0.000 0.472 70 Q N 0.269 120.045 119.800 -0.040 0.000 2.084 70 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 70 Q C 2.288 178.309 176.000 0.037 0.000 0.978 70 Q CA 1.345 57.179 55.803 0.052 0.000 0.844 70 Q CB -0.056 28.684 28.738 0.004 0.000 0.898 70 Q HN 0.464 nan 8.270 nan 0.000 0.426 71 R N -0.186 120.280 120.500 -0.057 0.000 2.120 71 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 71 R C 2.307 178.555 176.300 -0.086 0.000 1.123 71 R CA 0.998 57.058 56.100 -0.066 0.000 0.975 71 R CB -0.167 30.077 30.300 -0.093 0.000 0.866 71 R HN 0.318 nan 8.270 nan 0.000 0.446 72 L N -0.752 120.369 121.223 -0.171 0.000 2.201 72 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 72 L C 1.663 178.470 176.870 -0.105 0.000 1.105 72 L CA 1.092 55.826 54.840 -0.176 0.000 0.775 72 L CB -0.286 41.609 42.059 -0.274 0.000 0.913 72 L HN 0.225 nan 8.230 nan 0.000 0.440 73 Y N -0.205 120.057 120.300 -0.063 0.000 2.497 73 Y HA -0.192 4.358 4.550 -0.000 0.000 0.292 73 Y C 2.591 178.464 175.900 -0.046 0.000 1.137 73 Y CA 0.836 58.910 58.100 -0.042 0.000 1.285 73 Y CB -0.016 38.418 38.460 -0.044 0.000 0.991 73 Y HN 0.028 nan 8.280 nan 0.000 0.556 74 K N 0.136 120.585 120.400 0.081 0.000 2.015 74 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 74 K C 1.876 178.490 176.600 0.025 0.000 1.052 74 K CA 1.764 58.075 56.287 0.040 0.000 0.937 74 K CB -0.838 31.670 32.500 0.013 0.000 0.719 74 K HN 0.391 nan 8.250 nan 0.000 0.446 75 G N 0.607 109.415 108.800 0.013 0.000 3.337 75 G HA2 0.042 4.002 3.960 -0.000 0.000 0.246 75 G HA3 0.042 4.002 3.960 -0.000 0.000 0.246 75 G C 1.320 176.217 174.900 -0.005 0.000 1.131 75 G CA -0.391 44.713 45.100 0.006 0.000 0.773 75 G HN 0.174 nan 8.290 nan 0.000 0.544 76 L N 0.614 121.828 121.223 -0.015 0.000 2.056 76 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 76 L C 2.806 179.615 176.870 -0.101 0.000 1.078 76 L CA 1.732 56.525 54.840 -0.080 0.000 0.749 76 L CB -0.614 41.357 42.059 -0.146 0.000 0.901 76 L HN 0.321 nan 8.230 nan 0.000 0.433 77 G N -0.309 108.465 108.800 -0.043 0.000 2.476 77 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 77 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 77 G C 1.332 176.215 174.900 -0.027 0.000 1.164 77 G CA 0.913 45.986 45.100 -0.045 0.000 0.768 77 G HN 0.469 nan 8.290 nan 0.000 0.560 78 E N 0.022 120.212 120.200 -0.017 0.000 2.047 78 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 78 E C 2.334 178.954 176.600 0.033 0.000 0.987 78 E CA 0.988 57.399 56.400 0.019 0.000 0.799 78 E CB -0.172 29.532 29.700 0.006 0.000 0.752 78 E HN 0.693 nan 8.360 nan 0.000 0.449 79 E N 1.133 121.329 120.200 -0.006 0.000 2.058 79 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 79 E C 2.063 178.628 176.600 -0.059 0.000 0.997 79 E CA 1.027 57.423 56.400 -0.008 0.000 0.801 79 E CB -0.031 29.674 29.700 0.009 0.000 0.746 79 E HN 0.225 nan 8.360 nan 0.000 0.450 80 L N -0.315 120.816 121.223 -0.154 0.000 2.131 80 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 80 L C 2.556 179.351 176.870 -0.126 0.000 1.087 80 L CA 0.899 55.587 54.840 -0.252 0.000 0.767 80 L CB -0.534 41.262 42.059 -0.438 0.000 0.917 80 L HN 0.248 nan 8.230 nan 0.000 0.441 81 Y N 1.236 121.450 120.300 -0.144 0.000 2.207 81 Y HA -0.275 4.275 4.550 -0.000 0.000 0.287 81 Y C 2.494 178.349 175.900 -0.074 0.000 1.156 81 Y CA 1.233 59.272 58.100 -0.102 0.000 1.182 81 Y CB -0.194 38.214 38.460 -0.087 0.000 0.979 81 Y HN 0.110 nan 8.280 nan 0.000 0.521 82 A N -0.298 122.495 122.820 -0.045 0.000 2.019 82 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 82 A C 2.102 179.603 177.584 -0.139 0.000 1.164 82 A CA 1.843 53.831 52.037 -0.082 0.000 0.644 82 A CB -0.829 18.175 19.000 0.006 0.000 0.805 82 A HN 0.559 nan 8.150 nan 0.000 0.449 83 L N -0.893 120.252 121.223 -0.130 0.000 2.463 83 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 83 L C 2.317 179.099 176.870 -0.147 0.000 1.088 83 L CA 1.053 55.832 54.840 -0.103 0.000 0.849 83 L CB 0.227 42.269 42.059 -0.028 0.000 1.012 83 L HN 0.519 nan 8.230 nan 0.000 0.468 84 S N -2.114 113.457 115.700 -0.214 0.000 2.589 84 S HA 0.231 4.701 4.470 -0.000 0.000 0.235 84 S C 1.529 175.979 174.600 -0.249 0.000 1.051 84 S CA 0.458 58.542 58.200 -0.193 0.000 0.978 84 S CB 0.971 64.075 63.200 -0.160 0.000 0.929 84 S HN 0.333 nan 8.310 nan 0.000 0.523 85 G N 1.034 109.544 108.800 -0.485 0.000 2.168 85 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 85 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 85 G C 0.008 174.805 174.900 -0.172 0.000 0.977 85 G CA 0.366 45.118 45.100 -0.579 0.000 0.659 85 G HN 0.877 nan 8.290 nan 0.000 0.533 86 V N 0.860 120.747 119.914 -0.045 0.000 2.398 86 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 86 V C -0.086 176.119 176.094 0.185 0.000 1.026 86 V CA -0.673 61.678 62.300 0.084 0.000 0.868 86 V CB 1.851 33.694 31.823 0.033 0.000 0.982 86 V HN 0.336 nan 8.190 nan 0.000 0.443 87 D N 3.810 124.269 120.400 0.099 0.000 2.280 87 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 87 D C 1.096 177.372 176.300 -0.040 0.000 1.129 87 D CA -0.469 53.523 54.000 -0.013 0.000 0.848 87 D CB 1.265 41.984 40.800 -0.135 0.000 1.107 87 D HN 0.562 nan 8.370 nan 0.000 0.471 88 I N 0.460 121.025 120.570 -0.008 0.000 3.291 88 I HA 0.106 4.276 4.170 -0.000 0.000 0.279 88 I C 0.250 176.392 176.117 0.041 0.000 1.294 88 I CA -0.194 61.132 61.300 0.044 0.000 1.428 88 I CB -0.254 37.766 38.000 0.032 0.000 1.070 88 I HN 0.331 nan 8.210 nan 0.000 0.478 89 R N 1.881 122.364 120.500 -0.028 0.000 3.152 89 R HA -0.189 4.151 4.340 -0.000 0.000 0.252 89 R C -0.077 176.213 176.300 -0.016 0.000 0.930 89 R CA 0.531 56.614 56.100 -0.029 0.000 0.642 89 R CB -1.954 28.346 30.300 -0.001 0.000 1.205 89 R HN 0.708 nan 8.270 nan 0.000 0.452 90 Q N 1.341 121.107 119.800 -0.057 0.000 2.304 90 Q HA 0.150 4.490 4.340 -0.000 0.000 0.260 90 Q C -0.602 175.327 176.000 -0.119 0.000 0.965 90 Q CA -0.227 55.521 55.803 -0.093 0.000 0.898 90 Q CB 0.715 29.405 28.738 -0.080 0.000 1.196 90 Q HN 0.462 nan 8.270 nan 0.000 0.402 91 H N 4.331 123.179 119.070 -0.368 0.000 2.708 91 H HA 0.304 4.860 4.556 -0.000 0.000 0.320 91 H C -0.591 174.518 175.328 -0.365 0.000 0.991 91 H CA -0.831 54.970 56.048 -0.411 0.000 1.243 91 H CB 0.765 30.122 29.762 -0.675 0.000 1.446 91 H HN 0.679 nan 8.280 nan 0.000 0.502 92 N N 3.444 122.156 118.700 0.019 0.000 2.378 92 N HA 0.029 4.769 4.740 -0.000 0.000 0.243 92 N C 1.514 177.077 175.510 0.089 0.000 1.137 92 N CA 0.362 53.419 53.050 0.011 0.000 0.862 92 N CB 0.978 39.443 38.487 -0.037 0.000 1.116 92 N HN 0.883 nan 8.380 nan 0.000 0.499 93 G N 0.053 109.009 108.800 0.260 0.000 2.421 93 G HA2 0.173 4.133 3.960 -0.000 0.000 0.217 93 G HA3 0.173 4.133 3.960 -0.000 0.000 0.217 93 G C 0.869 175.833 174.900 0.106 0.000 1.143 93 G CA 0.591 45.802 45.100 0.185 0.000 0.784 93 G HN 0.551 nan 8.290 nan 0.000 0.541 94 G N -0.984 107.834 108.800 0.030 0.000 2.725 94 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.220 94 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.220 94 G C -0.394 174.492 174.900 -0.024 0.000 1.357 94 G CA -0.003 45.075 45.100 -0.037 0.000 0.866 94 G HN 0.758 nan 8.290 nan 0.000 0.548 95 M N -0.219 119.330 119.600 -0.085 0.000 2.326 95 M HA 0.711 5.191 4.480 -0.000 0.000 0.306 95 M C -1.159 175.193 176.300 0.088 0.000 1.054 95 M CA -0.787 54.501 55.300 -0.020 0.000 0.922 95 M CB 1.377 33.948 32.600 -0.047 0.000 1.632 95 M HN 0.463 nan 8.290 nan 0.000 0.436 96 F N 4.372 124.401 119.950 0.132 0.000 2.371 96 F HA 0.358 4.885 4.527 -0.000 0.000 0.363 96 F C 0.456 176.320 175.800 0.107 0.000 1.122 96 F CA -0.866 57.178 58.000 0.074 0.000 1.129 96 F CB 0.930 39.927 39.000 -0.006 0.000 1.173 96 F HN 0.366 nan 8.300 nan 0.000 0.489 97 K N 6.264 126.838 120.400 0.290 0.000 2.292 97 K HA 0.280 4.600 4.320 -0.000 0.000 0.290 97 K C -0.275 176.461 176.600 0.228 0.000 1.083 97 K CA -0.219 56.222 56.287 0.256 0.000 0.918 97 K CB 0.713 33.310 32.500 0.161 0.000 1.089 97 K HN 0.583 nan 8.250 nan 0.000 0.473 98 L N 2.195 123.577 121.223 0.265 0.000 2.439 98 L HA 0.234 4.574 4.340 -0.000 0.000 0.269 98 L C 0.496 177.528 176.870 0.269 0.000 1.179 98 L CA -0.373 54.571 54.840 0.173 0.000 0.828 98 L CB 0.896 43.080 42.059 0.208 0.000 1.106 98 L HN 0.576 nan 8.230 nan 0.000 0.467 99 A N 2.188 125.081 122.820 0.122 0.000 2.337 99 A HA 0.674 4.994 4.320 -0.000 0.000 0.329 99 A C -0.503 177.059 177.584 -0.037 0.000 1.146 99 A CA -0.355 51.801 52.037 0.199 0.000 0.800 99 A CB 0.583 19.761 19.000 0.297 0.000 1.220 99 A HN 0.669 nan 8.150 nan 0.000 0.472 100 F N 1.220 121.253 119.950 0.138 0.000 2.724 100 F HA 0.276 4.803 4.527 -0.000 0.000 0.310 100 F C 0.980 176.550 175.800 -0.385 0.000 1.107 100 F CA 0.719 58.733 58.000 0.024 0.000 1.218 100 F CB 0.748 39.719 39.000 -0.048 0.000 1.042 100 F HN 0.652 nan 8.300 nan 0.000 0.540 101 S N -2.143 113.188 115.700 -0.616 0.000 2.611 101 S HA 0.296 4.766 4.470 -0.000 0.000 0.268 101 S C 0.395 174.534 174.600 -0.768 0.000 1.156 101 S CA -0.835 56.801 58.200 -0.940 0.000 0.817 101 S CB 1.566 64.581 63.200 -0.307 0.000 1.122 101 S HN -0.064 nan 8.310 nan 0.000 0.466 102 E N 0.781 120.682 120.200 -0.498 0.000 2.150 102 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 102 E C 1.622 178.154 176.600 -0.112 0.000 0.985 102 E CA 1.457 57.760 56.400 -0.161 0.000 0.814 102 E CB -0.232 29.457 29.700 -0.017 0.000 0.752 102 E HN 0.795 nan 8.360 nan 0.000 0.466 103 E N 1.596 121.731 120.200 -0.108 0.000 2.118 103 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 103 E C 1.400 177.970 176.600 -0.051 0.000 0.992 103 E CA 1.468 57.829 56.400 -0.064 0.000 0.804 103 E CB -0.037 29.636 29.700 -0.045 0.000 0.741 103 E HN 0.078 nan 8.360 nan 0.000 0.458 104 D N -0.640 119.731 120.400 -0.048 0.000 2.117 104 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 104 D C 2.009 178.317 176.300 0.013 0.000 0.982 104 D CA 1.266 55.273 54.000 0.012 0.000 0.828 104 D CB -0.278 40.576 40.800 0.090 0.000 0.967 104 D HN 0.125 nan 8.370 nan 0.000 0.464 105 V N 1.055 120.958 119.914 -0.018 0.000 2.287 105 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 105 V C 2.622 178.590 176.094 -0.210 0.000 1.053 105 V CA 1.257 63.492 62.300 -0.108 0.000 1.027 105 V CB -0.507 31.261 31.823 -0.091 0.000 0.646 105 V HN 0.204 nan 8.190 nan 0.000 0.447 106 L N -0.486 120.654 121.223 -0.138 0.000 2.083 106 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 106 L C 2.641 179.451 176.870 -0.100 0.000 1.083 106 L CA 1.901 56.663 54.840 -0.130 0.000 0.752 106 L CB -0.596 41.412 42.059 -0.086 0.000 0.899 106 L HN 0.412 nan 8.230 nan 0.000 0.433 107 Q N 0.511 120.272 119.800 -0.065 0.000 2.050 107 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 107 Q C 2.344 178.327 176.000 -0.028 0.000 0.980 107 Q CA 1.513 57.292 55.803 -0.039 0.000 0.840 107 Q CB -0.032 28.693 28.738 -0.022 0.000 0.898 107 Q HN 0.503 nan 8.270 nan 0.000 0.424 108 L N 0.012 121.231 121.223 -0.006 0.000 2.156 108 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 108 L C 2.434 179.319 176.870 0.025 0.000 1.095 108 L CA 0.847 55.724 54.840 0.061 0.000 0.770 108 L CB -0.240 41.945 42.059 0.210 0.000 0.914 108 L HN 0.134 nan 8.230 nan 0.000 0.439 109 R N -0.194 120.237 120.500 -0.117 0.000 2.276 109 R HA -0.071 4.269 4.340 -0.000 0.000 0.203 109 R C 1.975 178.230 176.300 -0.075 0.000 1.017 109 R CA 0.333 56.338 56.100 -0.159 0.000 1.010 109 R CB -0.099 29.976 30.300 -0.376 0.000 0.900 109 R HN 0.504 nan 8.270 nan 0.000 0.469 110 Q N 0.156 119.921 119.800 -0.057 0.000 2.297 110 Q HA -0.080 4.260 4.340 -0.000 0.000 0.208 110 Q C 1.574 177.561 176.000 -0.021 0.000 0.981 110 Q CA 1.176 56.955 55.803 -0.041 0.000 0.876 110 Q CB 0.041 28.752 28.738 -0.045 0.000 0.921 110 Q HN 0.368 nan 8.270 nan 0.000 0.446 111 M N -0.116 119.488 119.600 0.008 0.000 2.561 111 M HA -0.030 4.450 4.480 -0.000 0.000 0.238 111 M C 0.482 176.830 176.300 0.080 0.000 1.131 111 M CA 0.249 55.572 55.300 0.038 0.000 1.046 111 M CB 0.272 32.922 32.600 0.083 0.000 1.532 111 M HN -0.004 nan 8.290 nan 0.000 0.497 112 D N 1.725 122.166 120.400 0.069 0.000 2.182 112 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 112 D C 1.595 177.949 176.300 0.089 0.000 0.986 112 D CA 1.376 55.434 54.000 0.096 0.000 0.847 112 D CB -0.213 40.624 40.800 0.062 0.000 0.942 112 D HN 0.527 nan 8.370 nan 0.000 0.467 113 D N 0.076 120.513 120.400 0.062 0.000 2.312 113 D HA -0.134 4.506 4.640 -0.000 0.000 0.211 113 D C 0.764 177.114 176.300 0.082 0.000 0.964 113 D CA 0.076 54.112 54.000 0.062 0.000 0.877 113 D CB -0.193 40.631 40.800 0.040 0.000 0.924 113 D HN 0.224 nan 8.370 nan 0.000 0.515 114 L N 2.406 123.690 121.223 0.102 0.000 2.410 114 L HA 0.017 4.357 4.340 -0.000 0.000 0.273 114 L C 1.927 178.884 176.870 0.144 0.000 1.152 114 L CA -0.300 54.626 54.840 0.144 0.000 0.855 114 L CB 0.966 43.145 42.059 0.200 0.000 1.129 114 L HN 0.004 nan 8.230 nan 0.000 0.463 115 D N 0.750 121.232 120.400 0.136 0.000 2.310 115 D HA -0.154 4.486 4.640 -0.000 0.000 0.212 115 D C 1.263 177.628 176.300 0.108 0.000 0.965 115 D CA 1.239 55.306 54.000 0.113 0.000 0.879 115 D CB 0.229 41.086 40.800 0.096 0.000 0.921 115 D HN 0.615 nan 8.370 nan 0.000 0.510 116 S N -0.233 115.552 115.700 0.143 0.000 2.603 116 S HA 0.206 4.676 4.470 -0.000 0.000 0.220 116 S C 0.655 175.237 174.600 -0.030 0.000 0.967 116 S CA -0.457 57.793 58.200 0.084 0.000 0.920 116 S CB 0.306 63.641 63.200 0.226 0.000 0.773 116 S HN 0.141 nan 8.310 nan 0.000 0.529 117 V N 1.622 121.572 119.914 0.059 0.000 2.841 117 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 117 V C -0.723 175.469 176.094 0.164 0.000 1.090 117 V CA -0.787 61.549 62.300 0.061 0.000 0.930 117 V CB 2.208 34.109 31.823 0.129 0.000 1.014 117 V HN 0.382 nan 8.190 nan 0.000 0.425 118 S N 2.488 118.339 115.700 0.252 0.000 2.538 118 S HA 0.537 5.007 4.470 -0.000 0.000 0.288 118 S C -1.061 173.842 174.600 0.505 0.000 1.108 118 S CA -0.630 57.792 58.200 0.372 0.000 0.971 118 S CB 1.840 65.289 63.200 0.414 0.000 1.041 118 S HN 0.881 nan 8.310 nan 0.000 0.483 119 W N 3.759 125.219 121.300 0.266 0.000 2.266 119 W HA 0.425 5.085 4.660 -0.000 0.000 0.317 119 W C -1.992 174.714 176.519 0.312 0.000 1.310 119 W CA -0.167 57.332 57.345 0.255 0.000 1.207 119 W CB 0.447 29.989 29.460 0.137 0.000 1.199 119 W HN 0.672 nan 8.180 nan 0.000 0.544 120 Y N 3.452 123.194 120.300 -0.931 0.000 2.364 120 Y HA 0.138 4.688 4.550 -0.000 0.000 0.340 120 Y C 0.897 176.155 175.900 -1.070 0.000 0.975 120 Y CA -0.815 56.840 58.100 -0.742 0.000 1.089 120 Y CB 1.763 39.890 38.460 -0.555 0.000 1.192 120 Y HN 0.344 nan 8.280 nan 0.000 0.454 121 S N 2.276 117.728 115.700 -0.414 0.000 2.608 121 S HA 0.122 4.592 4.470 -0.000 0.000 0.261 121 S C 1.470 175.932 174.600 -0.231 0.000 1.314 121 S CA -0.450 57.635 58.200 -0.193 0.000 0.992 121 S CB 0.977 64.149 63.200 -0.046 0.000 0.935 121 S HN 0.852 nan 8.310 nan 0.000 0.564 122 K N 0.726 121.038 120.400 -0.146 0.000 2.059 122 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 122 K C 1.644 178.146 176.600 -0.164 0.000 1.050 122 K CA 2.240 58.424 56.287 -0.171 0.000 0.927 122 K CB -0.362 32.050 32.500 -0.146 0.000 0.714 122 K HN 0.716 nan 8.250 nan 0.000 0.447 123 E N 0.487 120.611 120.200 -0.126 0.000 2.107 123 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 123 E C 1.794 178.333 176.600 -0.102 0.000 0.982 123 E CA 1.299 57.636 56.400 -0.105 0.000 0.809 123 E CB 0.091 29.741 29.700 -0.082 0.000 0.756 123 E HN 0.424 nan 8.360 nan 0.000 0.459 124 E N -0.134 119.993 120.200 -0.122 0.000 2.150 124 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 124 E C 1.933 178.543 176.600 0.017 0.000 0.985 124 E CA 0.814 57.155 56.400 -0.099 0.000 0.814 124 E CB 0.135 29.682 29.700 -0.255 0.000 0.752 124 E HN 0.056 nan 8.360 nan 0.000 0.466 125 V N 1.194 121.027 119.914 -0.135 0.000 2.307 125 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 125 V C 2.192 178.198 176.094 -0.146 0.000 1.045 125 V CA 1.444 63.528 62.300 -0.360 0.000 1.024 125 V CB -0.326 31.101 31.823 -0.661 0.000 0.651 125 V HN 0.275 nan 8.190 nan 0.000 0.449 126 L N -0.043 121.106 121.223 -0.124 0.000 2.275 126 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 126 L C 2.500 179.347 176.870 -0.038 0.000 1.119 126 L CA 1.071 55.863 54.840 -0.080 0.000 0.790 126 L CB -0.411 41.587 42.059 -0.103 0.000 0.919 126 L HN 0.368 nan 8.230 nan 0.000 0.443 127 E N 0.446 120.634 120.200 -0.019 0.000 2.107 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 127 E C 2.037 178.661 176.600 0.039 0.000 0.982 127 E CA 1.212 57.613 56.400 0.000 0.000 0.809 127 E CB 0.200 29.898 29.700 -0.005 0.000 0.756 127 E HN 0.117 nan 8.360 nan 0.000 0.459 128 K N 0.204 120.659 120.400 0.090 0.000 2.137 128 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 128 K C 0.063 176.740 176.600 0.129 0.000 1.052 128 K CA 0.658 57.016 56.287 0.118 0.000 0.961 128 K CB 0.348 32.964 32.500 0.194 0.000 0.741 128 K HN 0.059 nan 8.250 nan 0.000 0.452 129 E N 0.525 120.820 120.200 0.159 0.000 2.873 129 E HA 0.194 4.544 4.350 -0.000 0.000 0.232 129 E C -2.287 174.366 176.600 0.089 0.000 1.123 129 E CA -1.814 54.685 56.400 0.166 0.000 0.809 129 E CB 1.462 31.312 29.700 0.250 0.000 1.366 129 E HN -0.102 nan 8.360 nan 0.000 0.400 130 P HA -0.115 nan 4.420 nan 0.000 0.223 130 P C 0.547 177.653 177.300 -0.323 0.000 1.144 130 P CA 1.130 64.130 63.100 -0.166 0.000 0.783 130 P CB 0.045 31.593 31.700 -0.253 0.000 0.771 131 Y N -1.381 118.943 120.300 0.040 0.000 2.462 131 Y HA 0.376 4.926 4.550 -0.000 0.000 0.261 131 Y C 1.444 177.375 175.900 0.051 0.000 1.146 131 Y CA -0.525 57.601 58.100 0.043 0.000 1.283 131 Y CB -0.539 37.949 38.460 0.048 0.000 1.090 131 Y HN -0.183 nan 8.280 nan 0.000 0.526 132 A N 0.508 123.415 122.820 0.145 0.000 2.520 132 A HA 0.130 4.450 4.320 -0.000 0.000 0.235 132 A C 0.809 178.432 177.584 0.065 0.000 1.065 132 A CA 0.090 52.191 52.037 0.107 0.000 0.764 132 A CB -0.038 19.000 19.000 0.062 0.000 1.002 132 A HN 0.230 nan 8.150 nan 0.000 0.502 133 S N 1.210 116.975 115.700 0.108 0.000 2.563 133 S HA 0.214 4.684 4.470 -0.000 0.000 0.294 133 S C 1.501 176.125 174.600 0.041 0.000 1.279 133 S CA 0.206 58.479 58.200 0.122 0.000 1.069 133 S CB 0.230 63.600 63.200 0.284 0.000 0.828 133 S HN 1.320 nan 8.310 nan 0.000 0.497 134 G N 3.015 111.833 108.800 0.029 0.000 2.776 134 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.209 134 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.209 134 G C 0.570 175.470 174.900 0.000 0.000 1.145 134 G CA 0.089 45.180 45.100 -0.015 0.000 0.791 134 G HN 0.780 nan 8.290 nan 0.000 0.530 135 D N 0.389 120.840 120.400 0.085 0.000 2.328 135 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 135 D C 1.559 177.930 176.300 0.119 0.000 1.072 135 D CA -0.268 53.829 54.000 0.160 0.000 0.850 135 D CB 0.373 41.362 40.800 0.315 0.000 0.922 135 D HN 0.570 nan 8.370 nan 0.000 0.516 136 I N -3.132 117.344 120.570 -0.157 0.000 2.945 136 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 136 I C 0.293 176.402 176.117 -0.014 0.000 1.093 136 I CA -0.356 60.734 61.300 -0.349 0.000 1.336 136 I CB 0.505 38.204 38.000 -0.502 0.000 1.435 136 I HN -0.349 nan 8.210 nan 0.000 0.593 137 F N 1.651 121.490 119.950 -0.186 0.000 2.682 137 F HA 0.537 5.064 4.527 -0.000 0.000 0.308 137 F C 1.034 176.861 175.800 0.045 0.000 1.093 137 F CA 0.251 58.245 58.000 -0.010 0.000 1.244 137 F CB 0.391 39.441 39.000 0.083 0.000 1.052 137 F HN 0.973 nan 8.300 nan 0.000 0.573 138 G N 0.194 108.994 108.800 0.000 0.000 2.334 138 G HA2 0.478 4.438 3.960 -0.000 0.000 0.315 138 G HA3 0.478 4.438 3.960 -0.000 0.000 0.315 138 G C -1.765 172.829 174.900 -0.509 0.000 1.284 138 G CA -0.376 44.531 45.100 -0.322 0.000 0.985 138 G HN 0.607 nan 8.290 nan 0.000 0.504 139 A N -1.170 121.039 122.820 -1.017 0.000 2.594 139 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 139 A C -0.221 177.066 177.584 -0.494 0.000 1.061 139 A CA 0.505 52.199 52.037 -0.571 0.000 0.689 139 A CB 1.148 19.828 19.000 -0.533 0.000 1.280 139 A HN 1.966 nan 8.150 nan 0.000 0.406 140 S N 0.995 116.748 115.700 0.089 0.000 2.499 140 S HA 0.499 4.969 4.470 -0.000 0.000 0.275 140 S C -0.594 174.168 174.600 0.270 0.000 1.257 140 S CA -0.047 58.319 58.200 0.276 0.000 1.050 140 S CB 0.189 63.585 63.200 0.326 0.000 0.937 140 S HN 0.698 nan 8.310 nan 0.000 0.490 141 F N 4.400 124.409 119.950 0.098 0.000 2.404 141 F HA 0.530 5.057 4.527 -0.000 0.000 0.358 141 F C -0.668 175.114 175.800 -0.029 0.000 1.120 141 F CA -1.521 56.482 58.000 0.005 0.000 1.144 141 F CB 0.112 38.981 39.000 -0.217 0.000 1.133 141 F HN 0.410 nan 8.300 nan 0.000 0.495 142 I N 7.247 127.421 120.570 -0.660 0.000 2.405 142 I HA 0.153 4.323 4.170 -0.000 0.000 0.280 142 I C 1.038 176.586 176.117 -0.949 0.000 1.027 142 I CA -0.195 60.681 61.300 -0.708 0.000 1.161 142 I CB 1.493 39.200 38.000 -0.487 0.000 1.300 142 I HN 0.701 nan 8.210 nan 0.000 0.463 143 Q N 3.795 122.976 119.800 -1.033 0.000 2.119 143 Q HA -0.175 4.165 4.340 -0.000 0.000 0.201 143 Q C 0.438 176.215 176.000 -0.372 0.000 0.972 143 Q CA 1.700 57.031 55.803 -0.787 0.000 0.847 143 Q CB 0.317 28.795 28.738 -0.434 0.000 0.903 143 Q HN 0.609 nan 8.270 nan 0.000 0.433 144 D N 0.530 120.745 120.400 -0.309 0.000 2.349 144 D HA 0.034 4.674 4.640 -0.000 0.000 0.214 144 D C -0.497 175.708 176.300 -0.158 0.000 1.063 144 D CA 0.239 54.133 54.000 -0.176 0.000 0.847 144 D CB 0.168 40.904 40.800 -0.105 0.000 0.933 144 D HN 0.187 nan 8.370 nan 0.000 0.513 145 D N 1.082 121.356 120.400 -0.210 0.000 2.713 145 D HA 0.037 4.677 4.640 -0.000 0.000 0.229 145 D C 0.759 176.987 176.300 -0.119 0.000 1.136 145 D CA -0.096 53.816 54.000 -0.147 0.000 1.010 145 D CB 0.295 40.995 40.800 -0.167 0.000 1.084 145 D HN -0.007 nan 8.370 nan 0.000 0.495 146 V N -1.034 118.810 119.914 -0.117 0.000 3.665 146 V HA 0.569 4.689 4.120 -0.000 0.000 0.279 146 V C 0.292 176.341 176.094 -0.075 0.000 1.000 146 V CA -0.382 61.851 62.300 -0.113 0.000 0.935 146 V CB 1.393 33.130 31.823 -0.143 0.000 1.240 146 V HN 0.487 nan 8.190 nan 0.000 0.418 147 H N -0.757 118.238 119.070 -0.126 0.000 2.985 147 H HA 0.853 5.409 4.556 -0.000 0.000 0.360 147 H C -1.218 174.051 175.328 -0.098 0.000 1.221 147 H CA -0.348 55.620 56.048 -0.133 0.000 1.121 147 H CB 1.671 31.362 29.762 -0.118 0.000 1.854 147 H HN 0.925 nan 8.280 nan 0.000 0.551 148 V N -1.473 118.469 119.914 0.047 0.000 3.130 148 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 148 V C -0.378 175.796 176.094 0.134 0.000 1.158 148 V CA -1.190 61.130 62.300 0.034 0.000 1.029 148 V CB 2.237 34.029 31.823 -0.051 0.000 1.057 148 V HN 0.859 nan 8.190 nan 0.000 0.436 149 E N 2.525 122.824 120.200 0.164 0.000 2.044 149 E HA 0.305 4.655 4.350 -0.000 0.000 0.282 149 E C -1.999 174.712 176.600 0.184 0.000 1.031 149 E CA -1.656 54.870 56.400 0.210 0.000 0.824 149 E CB 1.775 31.677 29.700 0.336 0.000 1.076 149 E HN 0.577 nan 8.360 nan 0.000 0.395 150 P HA -0.216 nan 4.420 nan 0.000 0.215 150 P C 1.127 178.458 177.300 0.052 0.000 1.153 150 P CA 0.982 64.136 63.100 0.091 0.000 0.853 150 P CB 0.017 31.761 31.700 0.074 0.000 0.788 151 Y N -0.178 120.030 120.300 -0.153 0.000 2.151 151 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 151 Y C 1.973 177.649 175.900 -0.372 0.000 1.166 151 Y CA 1.600 59.500 58.100 -0.333 0.000 1.163 151 Y CB -1.161 36.957 38.460 -0.571 0.000 0.974 151 Y HN -0.155 nan 8.280 nan 0.000 0.511 152 F N -1.694 118.219 119.950 -0.061 0.000 2.367 152 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 152 F C 2.273 177.994 175.800 -0.131 0.000 1.094 152 F CA 0.866 58.781 58.000 -0.142 0.000 1.409 152 F CB -0.580 38.405 39.000 -0.024 0.000 1.064 152 F HN -0.163 nan 8.300 nan 0.000 0.528 153 V N -0.771 119.185 119.914 0.071 0.000 2.332 153 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 153 V C 2.527 178.620 176.094 -0.001 0.000 1.055 153 V CA 1.844 64.156 62.300 0.020 0.000 1.038 153 V CB -0.893 31.010 31.823 0.132 0.000 0.651 153 V HN 0.665 nan 8.190 nan 0.000 0.450 154 C N 0.507 119.793 119.300 -0.023 0.000 2.453 154 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 154 C C 2.895 177.811 174.990 -0.124 0.000 1.262 154 C CA 1.018 60.016 59.018 -0.032 0.000 1.718 154 C CB -0.975 26.711 27.740 -0.090 0.000 2.031 154 C HN 0.470 nan 8.230 nan 0.000 0.480 155 K N 1.184 121.406 120.400 -0.297 0.000 2.097 155 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 155 K C 2.279 178.796 176.600 -0.138 0.000 1.049 155 K CA 1.550 57.675 56.287 -0.271 0.000 0.933 155 K CB -0.920 31.339 32.500 -0.402 0.000 0.717 155 K HN 0.637 nan 8.250 nan 0.000 0.442 156 A N 0.391 123.138 122.820 -0.121 0.000 1.902 156 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 156 A C 2.140 179.597 177.584 -0.211 0.000 1.181 156 A CA 1.135 53.077 52.037 -0.159 0.000 0.623 156 A CB -0.796 18.089 19.000 -0.192 0.000 0.818 156 A HN 0.298 nan 8.150 nan 0.000 0.443 157 Y N -1.288 118.864 120.300 -0.246 0.000 2.145 157 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 157 Y C 2.710 178.490 175.900 -0.200 0.000 1.145 157 Y CA 1.350 59.256 58.100 -0.323 0.000 1.148 157 Y CB -0.055 38.254 38.460 -0.253 0.000 0.981 157 Y HN 0.205 nan 8.280 nan 0.000 0.507 158 V N 0.066 119.988 119.914 0.013 0.000 2.453 158 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 158 V C 2.166 178.232 176.094 -0.046 0.000 1.048 158 V CA 2.036 64.319 62.300 -0.029 0.000 1.049 158 V CB -0.162 31.621 31.823 -0.066 0.000 0.672 158 V HN 0.294 nan 8.190 nan 0.000 0.457 159 K N 0.717 121.078 120.400 -0.065 0.000 2.097 159 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 159 K C 2.037 178.606 176.600 -0.051 0.000 1.050 159 K CA 1.756 58.003 56.287 -0.068 0.000 0.938 159 K CB -0.621 31.832 32.500 -0.079 0.000 0.718 159 K HN 0.474 nan 8.250 nan 0.000 0.442 160 A N 0.754 123.542 122.820 -0.052 0.000 1.902 160 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 160 A C 2.395 180.053 177.584 0.123 0.000 1.181 160 A CA 1.967 54.010 52.037 0.009 0.000 0.623 160 A CB -1.150 17.800 19.000 -0.082 0.000 0.818 160 A HN 0.438 nan 8.150 nan 0.000 0.443 161 A N -0.276 122.634 122.820 0.151 0.000 1.908 161 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 161 A C 2.137 179.726 177.584 0.008 0.000 1.181 161 A CA 1.945 54.046 52.037 0.106 0.000 0.627 161 A CB -0.473 18.564 19.000 0.063 0.000 0.818 161 A HN 0.541 nan 8.150 nan 0.000 0.445 162 K N -1.161 119.224 120.400 -0.025 0.000 2.026 162 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 162 K C 2.005 178.583 176.600 -0.038 0.000 1.048 162 K CA 1.548 57.802 56.287 -0.055 0.000 0.929 162 K CB -0.260 32.196 32.500 -0.073 0.000 0.713 162 K HN 0.373 nan 8.250 nan 0.000 0.439 163 M N 0.521 120.106 119.600 -0.025 0.000 2.358 163 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 163 M C 1.748 178.041 176.300 -0.012 0.000 1.064 163 M CA 1.341 56.628 55.300 -0.022 0.000 1.093 163 M CB -0.533 32.051 32.600 -0.026 0.000 1.401 163 M HN 0.135 nan 8.290 nan 0.000 0.440 164 L N -0.897 120.324 121.223 -0.004 0.000 2.592 164 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 164 L C 1.280 178.138 176.870 -0.020 0.000 1.127 164 L CA 0.277 55.108 54.840 -0.015 0.000 0.884 164 L CB -0.301 41.740 42.059 -0.030 0.000 1.065 164 L HN 0.558 nan 8.230 nan 0.000 0.457 165 G N -0.284 108.505 108.800 -0.019 0.000 2.179 165 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 165 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 165 G C 0.398 175.292 174.900 -0.012 0.000 0.990 165 G CA -0.152 44.942 45.100 -0.010 0.000 0.646 165 G HN 0.432 nan 8.290 nan 0.000 0.517 166 A N 0.019 122.817 122.820 -0.038 0.000 2.445 166 A HA 0.587 4.907 4.320 -0.000 0.000 0.242 166 A C 0.332 177.840 177.584 -0.126 0.000 1.075 166 A CA 0.508 52.503 52.037 -0.070 0.000 0.777 166 A CB 0.295 19.244 19.000 -0.085 0.000 1.013 166 A HN 0.449 nan 8.150 nan 0.000 0.493 167 E N 1.205 121.293 120.200 -0.187 0.000 2.113 167 E HA 0.391 4.741 4.350 -0.000 0.000 0.273 167 E C -1.000 175.226 176.600 -0.622 0.000 0.924 167 E CA -0.465 55.722 56.400 -0.355 0.000 0.764 167 E CB 1.164 30.770 29.700 -0.157 0.000 1.104 167 E HN 0.463 nan 8.360 nan 0.000 0.406 168 I N 3.895 124.040 120.570 -0.710 0.000 2.354 168 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 168 I C -0.541 175.124 176.117 -0.752 0.000 0.989 168 I CA -0.635 60.322 61.300 -0.572 0.000 1.188 168 I CB 0.367 38.180 38.000 -0.312 0.000 1.342 168 I HN 0.492 nan 8.210 nan 0.000 0.457 169 F N 4.266 124.078 119.950 -0.230 0.000 2.443 169 F HA 0.374 4.901 4.527 -0.000 0.000 0.369 169 F C 0.916 176.711 175.800 -0.008 0.000 1.090 169 F CA -0.672 57.273 58.000 -0.092 0.000 1.129 169 F CB 0.756 39.705 39.000 -0.086 0.000 1.367 169 F HN 0.426 nan 8.300 nan 0.000 0.465 170 E N 1.986 122.258 120.200 0.119 0.000 2.408 170 E HA 0.076 4.426 4.350 -0.000 0.000 0.259 170 E C 0.098 176.794 176.600 0.161 0.000 1.110 170 E CA -0.163 56.256 56.400 0.032 0.000 0.929 170 E CB 0.242 29.916 29.700 -0.043 0.000 0.971 170 E HN 0.532 nan 8.360 nan 0.000 0.438 171 H N -0.578 118.541 119.070 0.083 0.000 2.820 171 H HA -0.128 4.428 4.556 -0.000 0.000 0.295 171 H C -0.714 174.668 175.328 0.091 0.000 1.187 171 H CA 0.979 57.068 56.048 0.069 0.000 1.144 171 H CB -2.025 27.772 29.762 0.058 0.000 1.354 171 H HN 0.307 nan 8.280 nan 0.000 0.395 172 T N 2.158 116.823 114.554 0.185 0.000 3.209 172 T HA 0.234 4.584 4.350 -0.000 0.000 0.366 172 T C -2.385 172.392 174.700 0.128 0.000 1.293 172 T CA -0.920 61.291 62.100 0.184 0.000 1.417 172 T CB 2.419 71.487 68.868 0.332 0.000 1.013 172 T HN 0.085 nan 8.240 nan 0.000 0.572 173 P HA 0.271 nan 4.420 nan 0.000 0.275 173 P C -0.298 177.003 177.300 0.001 0.000 1.228 173 P CA -0.335 62.787 63.100 0.037 0.000 0.786 173 P CB 0.981 32.686 31.700 0.009 0.000 0.927 174 V N 4.629 124.568 119.914 0.041 0.000 2.432 174 V HA 0.085 4.205 4.120 -0.000 0.000 0.275 174 V C 1.765 177.944 176.094 0.141 0.000 1.043 174 V CA -0.000 62.303 62.300 0.006 0.000 0.925 174 V CB 0.710 32.510 31.823 -0.038 0.000 0.985 174 V HN 0.466 nan 8.190 nan 0.000 0.466 175 L N 3.701 124.960 121.223 0.060 0.000 2.253 175 L HA 0.300 4.640 4.340 -0.000 0.000 0.205 175 L C 0.854 177.819 176.870 0.157 0.000 1.078 175 L CA 0.709 55.593 54.840 0.073 0.000 0.805 175 L CB 0.031 42.106 42.059 0.028 0.000 0.963 175 L HN 0.628 nan 8.230 nan 0.000 0.459 176 H N -0.805 118.286 119.070 0.035 0.000 3.079 176 H HA 0.415 4.971 4.556 -0.000 0.000 0.356 176 H C -1.718 173.552 175.328 -0.096 0.000 1.221 176 H CA -0.446 55.602 56.048 -0.000 0.000 1.185 176 H CB 2.743 32.446 29.762 -0.099 0.000 1.882 176 H HN -0.320 nan 8.280 nan 0.000 0.543 177 V N 4.002 123.735 119.914 -0.301 0.000 2.495 177 V HA 0.332 4.452 4.120 -0.000 0.000 0.298 177 V C -0.287 175.614 176.094 -0.322 0.000 1.031 177 V CA -0.607 61.508 62.300 -0.309 0.000 0.871 177 V CB 1.814 33.481 31.823 -0.260 0.000 0.988 177 V HN 0.618 nan 8.190 nan 0.000 0.432 178 E N 3.853 123.775 120.200 -0.464 0.000 2.281 178 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 178 E C -0.112 176.268 176.600 -0.368 0.000 0.893 178 E CA -0.486 55.668 56.400 -0.411 0.000 0.798 178 E CB 2.407 31.725 29.700 -0.637 0.000 1.245 178 E HN 0.666 nan 8.360 nan 0.000 0.410 179 R N 2.281 122.707 120.500 -0.122 0.000 1.220 179 R HA -0.160 4.180 4.340 -0.000 0.000 0.039 179 R C 0.718 177.028 176.300 0.016 0.000 0.954 179 R CA 2.112 58.172 56.100 -0.066 0.000 1.980 179 R CB -1.505 28.753 30.300 -0.070 0.000 0.229 179 R HN 0.564 nan 8.270 nan 0.000 0.727 180 D N 0.376 120.817 120.400 0.069 0.000 2.088 180 D HA 0.038 4.678 4.640 -0.000 0.000 0.191 180 D C 1.193 177.580 176.300 0.145 0.000 0.992 180 D CA 1.910 55.981 54.000 0.117 0.000 0.831 180 D CB -0.780 40.120 40.800 0.166 0.000 0.973 180 D HN 0.493 nan 8.370 nan 0.000 0.447 181 G N -0.062 108.882 108.800 0.239 0.000 2.611 181 G HA2 0.032 3.992 3.960 -0.000 0.000 0.273 181 G HA3 0.032 3.992 3.960 -0.000 0.000 0.273 181 G C 0.737 175.749 174.900 0.187 0.000 1.305 181 G CA -0.205 45.042 45.100 0.245 0.000 1.010 181 G HN -0.021 nan 8.290 nan 0.000 0.509 182 E N -0.937 119.356 120.200 0.155 0.000 2.268 182 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 182 E C 1.223 177.904 176.600 0.134 0.000 0.995 182 E CA 0.830 57.292 56.400 0.103 0.000 0.836 182 E CB 0.065 29.800 29.700 0.058 0.000 0.763 182 E HN 0.571 nan 8.360 nan 0.000 0.491 183 A N -0.370 122.597 122.820 0.245 0.000 2.380 183 A HA 0.586 4.906 4.320 -0.000 0.000 0.315 183 A C -0.775 177.033 177.584 0.373 0.000 1.101 183 A CA -0.754 51.466 52.037 0.305 0.000 0.771 183 A CB 0.824 20.056 19.000 0.387 0.000 1.287 183 A HN 0.124 nan 8.150 nan 0.000 0.436 184 L N 1.260 122.607 121.223 0.207 0.000 2.452 184 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 184 L C -0.241 176.711 176.870 0.136 0.000 1.188 184 L CA 0.240 55.135 54.840 0.091 0.000 0.821 184 L CB 0.193 42.232 42.059 -0.034 0.000 1.102 184 L HN 0.744 nan 8.230 nan 0.000 0.470 185 F N 1.703 121.487 119.950 -0.278 0.000 2.601 185 F HA 0.781 5.308 4.527 -0.000 0.000 0.309 185 F C -0.745 174.843 175.800 -0.353 0.000 1.089 185 F CA -1.388 56.302 58.000 -0.516 0.000 0.940 185 F CB 1.212 39.431 39.000 -1.302 0.000 1.273 185 F HN 0.313 nan 8.300 nan 0.000 0.450 186 I N 0.624 121.026 120.570 -0.279 0.000 2.530 186 I HA 0.620 4.790 4.170 -0.000 0.000 0.297 186 I C -1.355 174.623 176.117 -0.231 0.000 1.011 186 I CA -0.930 60.182 61.300 -0.313 0.000 1.107 186 I CB 2.260 40.073 38.000 -0.313 0.000 1.285 186 I HN 0.652 nan 8.210 nan 0.000 0.436 187 K N 4.558 124.842 120.400 -0.194 0.000 2.185 187 K HA 0.541 4.861 4.320 -0.000 0.000 0.269 187 K C -0.410 176.092 176.600 -0.163 0.000 0.987 187 K CA -0.626 55.590 56.287 -0.118 0.000 0.865 187 K CB 2.007 34.480 32.500 -0.046 0.000 1.090 187 K HN 0.881 nan 8.250 nan 0.000 0.450 188 T N -1.221 113.226 114.554 -0.177 0.000 2.916 188 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 188 T C -2.277 172.372 174.700 -0.086 0.000 1.064 188 T CA -2.046 59.953 62.100 -0.168 0.000 1.011 188 T CB 1.732 70.435 68.868 -0.276 0.000 1.152 188 T HN 0.133 nan 8.240 nan 0.000 0.510 189 P HA 0.058 nan 4.420 nan 0.000 0.225 189 P C 0.682 177.972 177.300 -0.017 0.000 1.148 189 P CA 0.539 63.625 63.100 -0.024 0.000 0.779 189 P CB 0.024 31.720 31.700 -0.006 0.000 0.780 190 S N -1.598 114.088 115.700 -0.024 0.000 2.525 190 S HA 0.616 5.086 4.470 -0.000 0.000 0.242 190 S C 0.552 175.135 174.600 -0.028 0.000 1.164 190 S CA -0.202 57.992 58.200 -0.010 0.000 1.154 190 S CB -0.348 62.862 63.200 0.017 0.000 0.875 190 S HN 0.331 nan 8.310 nan 0.000 0.482 191 G N 0.971 109.747 108.800 -0.041 0.000 2.555 191 G HA2 0.113 4.073 3.960 -0.000 0.000 0.686 191 G HA3 0.113 4.073 3.960 -0.000 0.000 0.686 191 G C -2.015 172.841 174.900 -0.072 0.000 1.275 191 G CA -0.923 44.155 45.100 -0.038 0.000 0.871 191 G HN 0.319 nan 8.290 nan 0.000 0.603 192 D N -0.866 119.506 120.400 -0.046 0.000 2.269 192 D HA 0.701 5.341 4.640 -0.000 0.000 0.244 192 D C -0.032 176.237 176.300 -0.051 0.000 0.992 192 D CA -0.241 53.718 54.000 -0.069 0.000 0.894 192 D CB 2.023 42.790 40.800 -0.056 0.000 1.248 192 D HN 0.723 nan 8.370 nan 0.000 0.468 193 V N 0.469 120.328 119.914 -0.092 0.000 2.733 193 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 193 V C -1.015 175.048 176.094 -0.052 0.000 1.084 193 V CA -1.074 61.250 62.300 0.040 0.000 0.905 193 V CB 1.504 33.435 31.823 0.180 0.000 1.010 193 V HN 0.458 nan 8.190 nan 0.000 0.424 194 W N 2.104 123.440 121.300 0.060 0.000 2.375 194 W HA 0.814 5.474 4.660 -0.000 0.000 0.336 194 W C 0.270 176.674 176.519 -0.191 0.000 1.160 194 W CA -0.163 57.165 57.345 -0.028 0.000 1.266 194 W CB 1.516 30.928 29.460 -0.079 0.000 1.195 194 W HN 0.819 nan 8.180 nan 0.000 0.599 195 A N 1.562 124.409 122.820 0.045 0.000 2.547 195 A HA 0.403 4.723 4.320 -0.000 0.000 0.297 195 A C 0.060 177.671 177.584 0.046 0.000 1.056 195 A CA -0.770 51.260 52.037 -0.011 0.000 0.688 195 A CB 1.190 20.235 19.000 0.074 0.000 1.282 195 A HN 0.618 nan 8.150 nan 0.000 0.400 196 N N 0.652 119.427 118.700 0.125 0.000 2.376 196 N HA 0.055 4.795 4.740 -0.000 0.000 0.177 196 N C -0.098 175.455 175.510 0.072 0.000 1.024 196 N CA 1.117 54.277 53.050 0.182 0.000 0.893 196 N CB 0.016 38.698 38.487 0.324 0.000 0.980 196 N HN 0.739 nan 8.380 nan 0.000 0.439 197 H N -1.102 117.990 119.070 0.037 0.000 2.894 197 H HA 0.427 4.983 4.556 -0.000 0.000 0.367 197 H C -1.109 174.198 175.328 -0.035 0.000 1.144 197 H CA -0.660 55.386 56.048 -0.002 0.000 1.180 197 H CB 2.452 32.218 29.762 0.007 0.000 1.758 197 H HN -0.317 nan 8.280 nan 0.000 0.541 198 V N 3.127 123.043 119.914 0.004 0.000 2.656 198 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 198 V C -0.323 175.673 176.094 -0.164 0.000 1.051 198 V CA -0.758 61.485 62.300 -0.095 0.000 0.893 198 V CB 2.232 33.947 31.823 -0.179 0.000 0.999 198 V HN 0.433 nan 8.190 nan 0.000 0.426 199 V N 5.059 124.875 119.914 -0.163 0.000 2.448 199 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 199 V C -0.175 175.770 176.094 -0.249 0.000 1.025 199 V CA -0.728 61.456 62.300 -0.192 0.000 0.859 199 V CB 1.948 33.724 31.823 -0.079 0.000 0.988 199 V HN 0.586 nan 8.190 nan 0.000 0.431 200 V N 4.471 124.178 119.914 -0.345 0.000 2.389 200 V HA 0.573 4.693 4.120 -0.000 0.000 0.264 200 V C 0.738 176.829 176.094 -0.004 0.000 1.049 200 V CA 0.226 62.376 62.300 -0.249 0.000 0.932 200 V CB 1.114 32.775 31.823 -0.271 0.000 1.011 200 V HN 1.022 nan 8.190 nan 0.000 0.475 201 A N 3.438 126.271 122.820 0.022 0.000 3.129 201 A HA 0.441 4.761 4.320 -0.000 0.000 0.282 201 A C 0.780 178.438 177.584 0.125 0.000 0.948 201 A CA -0.205 51.889 52.037 0.094 0.000 1.027 201 A CB 0.486 19.516 19.000 0.050 0.000 1.123 201 A HN 0.605 nan 8.150 nan 0.000 0.485 202 S N 0.407 116.220 115.700 0.188 0.000 2.622 202 S HA 0.429 4.899 4.470 -0.000 0.000 0.236 202 S C 1.445 176.241 174.600 0.326 0.000 0.956 202 S CA 0.484 58.850 58.200 0.276 0.000 0.971 202 S CB -0.187 63.249 63.200 0.394 0.000 0.782 202 S HN 1.688 nan 8.310 nan 0.000 0.468 203 G N 1.550 110.467 108.800 0.195 0.000 2.596 203 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.295 203 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.295 203 G C 0.895 175.695 174.900 -0.166 0.000 1.240 203 G CA 0.196 45.358 45.100 0.104 0.000 0.985 203 G HN 0.500 nan 8.290 nan 0.000 0.555 204 V N 0.824 120.563 119.914 -0.291 0.000 2.867 204 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 204 V C 1.962 177.789 176.094 -0.445 0.000 1.099 204 V CA 2.419 64.412 62.300 -0.512 0.000 1.122 204 V CB -0.457 30.945 31.823 -0.703 0.000 0.708 204 V HN 0.573 nan 8.190 nan 0.000 0.490 205 W N -0.737 120.596 121.300 0.056 0.000 3.345 205 W HA 0.197 4.857 4.660 -0.000 0.000 0.282 205 W C 2.151 178.705 176.519 0.059 0.000 1.302 205 W CA 0.298 57.712 57.345 0.115 0.000 1.724 205 W CB -0.543 28.991 29.460 0.124 0.000 1.104 205 W HN 0.323 nan 8.180 nan 0.000 0.694 206 S N 0.312 116.044 115.700 0.053 0.000 2.453 206 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 206 S C 2.216 177.111 174.600 0.491 0.000 1.005 206 S CA 1.108 59.460 58.200 0.252 0.000 0.949 206 S CB -0.297 62.972 63.200 0.115 0.000 0.774 206 S HN 0.394 nan 8.310 nan 0.000 0.510 207 G N 1.966 111.022 108.800 0.426 0.000 2.469 207 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 207 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 207 G C 1.320 176.413 174.900 0.322 0.000 1.136 207 G CA 1.033 46.450 45.100 0.529 0.000 0.759 207 G HN 0.476 nan 8.290 nan 0.000 0.562 208 M N -0.604 119.065 119.600 0.116 0.000 2.106 208 M HA -0.050 4.430 4.480 -0.000 0.000 0.259 208 M C 2.235 178.474 176.300 -0.103 0.000 1.068 208 M CA 1.606 56.847 55.300 -0.098 0.000 1.100 208 M CB -0.205 32.180 32.600 -0.359 0.000 1.351 208 M HN 0.299 nan 8.290 nan 0.000 0.404 209 F N -0.929 119.128 119.950 0.178 0.000 2.234 209 F HA -0.095 4.432 4.527 -0.000 0.000 0.296 209 F C 1.798 177.702 175.800 0.173 0.000 1.089 209 F CA 0.807 58.870 58.000 0.105 0.000 1.343 209 F CB -0.451 38.590 39.000 0.068 0.000 1.040 209 F HN 0.040 nan 8.300 nan 0.000 0.498 210 F N 0.786 120.950 119.950 0.357 0.000 2.095 210 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 210 F C 2.468 178.318 175.800 0.083 0.000 1.104 210 F CA 1.616 59.699 58.000 0.137 0.000 1.232 210 F CB -0.491 38.475 39.000 -0.056 0.000 0.987 210 F HN -0.206 nan 8.300 nan 0.000 0.475 211 K N 0.127 120.686 120.400 0.264 0.000 2.057 211 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 211 K C 2.052 178.715 176.600 0.105 0.000 1.050 211 K CA 1.426 57.796 56.287 0.138 0.000 0.935 211 K CB -0.204 32.352 32.500 0.093 0.000 0.715 211 K HN 0.332 nan 8.250 nan 0.000 0.439 212 Q N 0.012 119.860 119.800 0.080 0.000 2.181 212 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 212 Q C 1.200 177.232 176.000 0.054 0.000 0.980 212 Q CA 1.045 56.855 55.803 0.010 0.000 0.862 212 Q CB 0.080 28.730 28.738 -0.146 0.000 0.905 212 Q HN 0.312 nan 8.270 nan 0.000 0.429 213 L N -0.805 120.503 121.223 0.142 0.000 2.791 213 L HA 0.291 4.631 4.340 -0.000 0.000 0.239 213 L C 0.727 177.765 176.870 0.280 0.000 1.203 213 L CA 0.020 54.989 54.840 0.215 0.000 1.002 213 L CB 0.267 42.525 42.059 0.332 0.000 1.295 213 L HN 0.266 nan 8.230 nan 0.000 0.504 214 G N 0.752 109.656 108.800 0.173 0.000 2.147 214 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 214 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 214 G C -0.154 174.803 174.900 0.095 0.000 1.005 214 G CA 0.014 45.196 45.100 0.136 0.000 0.713 214 G HN 0.285 nan 8.290 nan 0.000 0.515 215 L N -0.713 120.560 121.223 0.082 0.000 2.362 215 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 215 L C 0.460 177.321 176.870 -0.016 0.000 1.002 215 L CA -1.218 53.622 54.840 0.000 0.000 0.818 215 L CB 1.705 43.749 42.059 -0.025 0.000 1.298 215 L HN -0.064 nan 8.230 nan 0.000 0.420 216 N N 0.782 119.416 118.700 -0.110 0.000 2.270 216 N HA 0.077 4.817 4.740 -0.000 0.000 0.198 216 N C -0.246 175.106 175.510 -0.264 0.000 1.117 216 N CA 0.032 53.004 53.050 -0.129 0.000 0.845 216 N CB 0.156 38.583 38.487 -0.101 0.000 0.980 216 N HN 0.567 nan 8.380 nan 0.000 0.486 217 N N 1.235 119.632 118.700 -0.505 0.000 2.411 217 N HA 0.127 4.867 4.740 -0.000 0.000 0.261 217 N C -0.183 174.902 175.510 -0.708 0.000 1.248 217 N CA 0.372 52.894 53.050 -0.880 0.000 0.885 217 N CB 1.021 38.391 38.487 -1.862 0.000 1.062 217 N HN 0.116 nan 8.380 nan 0.000 0.471 218 A N 2.614 125.096 122.820 -0.563 0.000 2.350 218 A HA 0.814 5.134 4.320 -0.000 0.000 0.318 218 A C -1.142 176.108 177.584 -0.557 0.000 1.132 218 A CA -0.591 51.248 52.037 -0.329 0.000 0.811 218 A CB 0.923 19.834 19.000 -0.149 0.000 1.313 218 A HN 0.552 nan 8.150 nan 0.000 0.454 219 F N -0.345 119.593 119.950 -0.020 0.000 2.556 219 F HA 0.611 5.138 4.527 -0.000 0.000 0.314 219 F C -0.478 175.285 175.800 -0.062 0.000 1.106 219 F CA -0.538 57.447 58.000 -0.025 0.000 0.911 219 F CB 2.264 41.271 39.000 0.012 0.000 1.190 219 F HN 0.435 nan 8.300 nan 0.000 0.448 220 L N 6.286 127.514 121.223 0.008 0.000 2.349 220 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 220 L C -2.548 174.171 176.870 -0.252 0.000 0.996 220 L CA -2.118 52.645 54.840 -0.129 0.000 0.825 220 L CB 1.774 43.772 42.059 -0.102 0.000 1.243 220 L HN 0.221 nan 8.230 nan 0.000 0.412 221 P HA 0.088 nan 4.420 nan 0.000 0.271 221 P C -1.134 175.987 177.300 -0.299 0.000 1.216 221 P CA -0.070 62.671 63.100 -0.598 0.000 0.771 221 P CB 1.316 32.317 31.700 -1.164 0.000 0.864 222 V N 4.328 124.161 119.914 -0.135 0.000 2.325 222 V HA 0.224 4.344 4.120 -0.000 0.000 0.280 222 V C 0.755 176.779 176.094 -0.116 0.000 1.016 222 V CA -0.778 61.488 62.300 -0.058 0.000 0.818 222 V CB 0.868 32.782 31.823 0.153 0.000 1.019 222 V HN 0.532 nan 8.190 nan 0.000 0.434 223 K N 3.041 123.371 120.400 -0.117 0.000 2.382 223 K HA 0.478 4.798 4.320 -0.000 0.000 0.275 223 K C 0.318 176.865 176.600 -0.088 0.000 1.009 223 K CA 0.158 56.391 56.287 -0.091 0.000 0.970 223 K CB 0.913 33.374 32.500 -0.065 0.000 0.934 223 K HN 0.841 nan 8.250 nan 0.000 0.479 224 G N 3.489 112.243 108.800 -0.077 0.000 2.666 224 G HA2 0.293 4.253 3.960 -0.000 0.000 0.303 224 G HA3 0.293 4.253 3.960 -0.000 0.000 0.303 224 G C -1.429 173.411 174.900 -0.099 0.000 1.412 224 G CA -0.603 44.444 45.100 -0.088 0.000 0.979 224 G HN 0.656 nan 8.290 nan 0.000 0.507 225 E N 0.492 120.596 120.200 -0.160 0.000 2.191 225 E HA 0.615 4.965 4.350 -0.000 0.000 0.274 225 E C -0.604 175.773 176.600 -0.371 0.000 0.948 225 E CA -0.488 55.765 56.400 -0.244 0.000 0.802 225 E CB 2.069 31.637 29.700 -0.221 0.000 1.137 225 E HN 0.482 nan 8.360 nan 0.000 0.397 226 C N 1.710 120.635 119.300 -0.624 0.000 3.154 226 C HA 0.752 5.212 4.460 -0.000 0.000 0.312 226 C C -1.290 173.128 174.990 -0.953 0.000 1.349 226 C CA -0.809 57.712 59.018 -0.829 0.000 1.518 226 C CB 0.740 27.809 27.740 -1.119 0.000 1.934 226 C HN 0.778 nan 8.230 nan 0.000 0.462 227 L N 0.065 120.861 121.223 -0.711 0.000 2.491 227 L HA 0.997 5.337 4.340 -0.000 0.000 0.254 227 L C -0.389 176.404 176.870 -0.130 0.000 1.048 227 L CA -0.286 54.359 54.840 -0.325 0.000 0.855 227 L CB 1.550 43.702 42.059 0.154 0.000 1.466 227 L HN 0.744 nan 8.230 nan 0.000 0.409 228 S N -0.188 115.582 115.700 0.117 0.000 2.568 228 S HA 0.979 5.449 4.470 -0.000 0.000 0.293 228 S C -0.445 174.127 174.600 -0.047 0.000 1.089 228 S CA -0.107 58.147 58.200 0.090 0.000 0.945 228 S CB 1.732 65.023 63.200 0.152 0.000 1.077 228 S HN 1.748 nan 8.310 nan 0.000 0.485 229 V N -2.319 117.537 119.914 -0.097 0.000 3.102 229 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 229 V C -1.659 174.327 176.094 -0.180 0.000 1.135 229 V CA -1.478 60.770 62.300 -0.087 0.000 1.022 229 V CB 0.989 32.819 31.823 0.012 0.000 1.056 229 V HN 1.004 nan 8.190 nan 0.000 0.436 230 W N 1.718 123.030 121.300 0.020 0.000 2.331 230 W HA 0.529 5.189 4.660 -0.000 0.000 0.306 230 W C 0.472 176.995 176.519 0.007 0.000 1.162 230 W CA 0.114 57.468 57.345 0.015 0.000 1.232 230 W CB 0.895 30.358 29.460 0.005 0.000 1.235 230 W HN 0.742 nan 8.180 nan 0.000 0.479 231 N N 3.038 121.870 118.700 0.219 0.000 2.767 231 N HA 0.055 4.795 4.740 -0.000 0.000 0.238 231 N C -0.035 175.553 175.510 0.129 0.000 1.083 231 N CA 0.148 53.273 53.050 0.127 0.000 0.964 231 N CB 0.248 38.779 38.487 0.073 0.000 1.252 231 N HN 0.321 nan 8.380 nan 0.000 0.512 232 D N 1.101 121.565 120.400 0.106 0.000 2.349 232 D HA 0.074 4.714 4.640 -0.000 0.000 0.214 232 D C -0.124 176.182 176.300 0.011 0.000 1.063 232 D CA 0.289 54.325 54.000 0.060 0.000 0.847 232 D CB 0.664 41.483 40.800 0.032 0.000 0.933 232 D HN 0.498 nan 8.370 nan 0.000 0.513 233 D N -0.341 120.049 120.400 -0.017 0.000 2.457 233 D HA 0.161 4.801 4.640 -0.000 0.000 0.254 233 D C 0.855 177.085 176.300 -0.116 0.000 1.097 233 D CA 0.055 54.022 54.000 -0.054 0.000 0.870 233 D CB 1.522 42.287 40.800 -0.059 0.000 1.253 233 D HN 0.287 nan 8.370 nan 0.000 0.500 234 I N -1.534 118.933 120.570 -0.172 0.000 2.740 234 I HA 0.599 4.769 4.170 -0.000 0.000 0.303 234 I C -2.703 173.340 176.117 -0.124 0.000 1.044 234 I CA -2.429 58.688 61.300 -0.304 0.000 1.064 234 I CB 2.348 39.891 38.000 -0.762 0.000 1.249 234 I HN -0.342 nan 8.210 nan 0.000 0.433 235 P HA 0.388 nan 4.420 nan 0.000 0.280 235 P C -1.231 176.117 177.300 0.080 0.000 1.244 235 P CA -0.205 62.926 63.100 0.050 0.000 0.784 235 P CB 1.692 33.451 31.700 0.098 0.000 0.913 236 L N 2.800 124.072 121.223 0.082 0.000 2.661 236 L HA 0.322 4.662 4.340 -0.000 0.000 0.263 236 L C 0.369 177.303 176.870 0.107 0.000 0.956 236 L CA 0.253 55.152 54.840 0.098 0.000 0.918 236 L CB 1.533 43.644 42.059 0.086 0.000 1.280 236 L HN 0.304 nan 8.230 nan 0.000 0.416 237 T N 1.229 115.840 114.554 0.094 0.000 3.071 237 T HA 0.242 4.592 4.350 -0.000 0.000 0.239 237 T C 0.388 175.135 174.700 0.078 0.000 0.997 237 T CA 0.274 62.452 62.100 0.131 0.000 1.134 237 T CB 0.179 69.095 68.868 0.080 0.000 0.928 237 T HN 0.342 nan 8.240 nan 0.000 0.453 238 K N 2.311 122.693 120.400 -0.031 0.000 2.218 238 K HA 0.398 4.718 4.320 -0.000 0.000 0.276 238 K C -0.212 176.374 176.600 -0.024 0.000 1.022 238 K CA -0.101 56.124 56.287 -0.105 0.000 0.946 238 K CB 0.753 33.009 32.500 -0.407 0.000 1.000 238 K HN 0.021 nan 8.250 nan 0.000 0.468 239 T N 3.152 117.700 114.554 -0.011 0.000 2.916 239 T HA 0.120 4.470 4.350 -0.000 0.000 0.303 239 T C 0.039 174.826 174.700 0.145 0.000 1.025 239 T CA -0.106 62.025 62.100 0.051 0.000 1.142 239 T CB 0.066 68.966 68.868 0.054 0.000 0.947 239 T HN 0.240 nan 8.240 nan 0.000 0.544 240 L N 3.730 125.069 121.223 0.193 0.000 2.307 240 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 240 L C -0.758 176.302 176.870 0.317 0.000 1.023 240 L CA -0.988 54.013 54.840 0.268 0.000 0.810 240 L CB 0.857 43.056 42.059 0.233 0.000 1.231 240 L HN 0.635 nan 8.230 nan 0.000 0.423 241 Y N 3.134 123.569 120.300 0.225 0.000 2.406 241 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 241 Y C -0.840 175.215 175.900 0.260 0.000 0.975 241 Y CA -0.566 57.668 58.100 0.222 0.000 1.056 241 Y CB 1.308 39.863 38.460 0.159 0.000 1.210 241 Y HN 0.543 nan 8.280 nan 0.000 0.448 242 H N 5.260 124.351 119.070 0.036 0.000 3.042 242 H HA 0.188 4.744 4.556 -0.000 0.000 0.345 242 H C -0.936 174.363 175.328 -0.047 0.000 1.052 242 H CA -0.346 55.777 56.048 0.126 0.000 1.311 242 H CB 1.651 31.552 29.762 0.231 0.000 1.810 242 H HN 0.832 nan 8.280 nan 0.000 0.505 243 D N 4.303 124.486 120.400 -0.362 0.000 2.697 243 D HA -0.233 4.407 4.640 -0.000 0.000 0.235 243 D C 0.171 176.460 176.300 -0.018 0.000 1.167 243 D CA 1.850 55.756 54.000 -0.156 0.000 0.656 243 D CB -1.385 39.444 40.800 0.048 0.000 1.025 243 D HN 0.853 nan 8.370 nan 0.000 0.419 244 H N -4.059 114.966 119.070 -0.075 0.000 3.211 244 H HA -0.236 4.320 4.556 -0.000 0.000 0.240 244 H C 0.278 175.440 175.328 -0.277 0.000 1.148 244 H CA 1.176 57.168 56.048 -0.093 0.000 1.160 244 H CB -2.032 27.768 29.762 0.062 0.000 1.232 244 H HN 0.409 nan 8.280 nan 0.000 0.321 245 C N 0.712 119.789 119.300 -0.371 0.000 2.486 245 C HA 0.771 5.231 4.460 -0.000 0.000 0.348 245 C C 0.077 174.803 174.990 -0.440 0.000 1.203 245 C CA -0.471 58.277 59.018 -0.450 0.000 1.911 245 C CB 1.440 29.003 27.740 -0.295 0.000 2.340 245 C HN 0.428 nan 8.230 nan 0.000 0.511 246 Y N -1.194 118.969 120.300 -0.228 0.000 2.592 246 Y HA 0.790 5.340 4.550 -0.000 0.000 0.334 246 Y C -1.219 174.649 175.900 -0.052 0.000 1.136 246 Y CA -1.542 56.477 58.100 -0.135 0.000 1.042 246 Y CB 0.533 38.938 38.460 -0.091 0.000 1.325 246 Y HN 0.464 nan 8.280 nan 0.000 0.457 247 I N 2.928 123.606 120.570 0.181 0.000 2.439 247 I HA 0.496 4.666 4.170 -0.000 0.000 0.283 247 I C -1.217 174.955 176.117 0.093 0.000 1.023 247 I CA -1.080 60.289 61.300 0.115 0.000 1.100 247 I CB 1.937 39.983 38.000 0.077 0.000 1.238 247 I HN 0.470 nan 8.210 nan 0.000 0.445 248 V N 8.250 128.185 119.914 0.036 0.000 2.334 248 V HA 0.351 4.471 4.120 -0.000 0.000 0.281 248 V C -2.200 173.795 176.094 -0.165 0.000 1.016 248 V CA -1.674 60.535 62.300 -0.152 0.000 0.832 248 V CB 1.602 33.251 31.823 -0.290 0.000 0.999 248 V HN 0.526 nan 8.190 nan 0.000 0.439 249 P HA 0.360 nan 4.420 nan 0.000 0.287 249 P C -0.396 176.969 177.300 0.108 0.000 1.307 249 P CA -0.328 62.774 63.100 0.003 0.000 0.777 249 P CB 0.782 32.523 31.700 0.068 0.000 0.883 250 R N 2.380 122.955 120.500 0.125 0.000 2.528 250 R HA 0.265 4.605 4.340 -0.000 0.000 0.271 250 R C 1.460 177.896 176.300 0.227 0.000 1.056 250 R CA -0.669 55.572 56.100 0.234 0.000 1.117 250 R CB 1.029 31.393 30.300 0.108 0.000 1.085 250 R HN 0.378 nan 8.270 nan 0.000 0.530 251 K N 0.485 121.010 120.400 0.209 0.000 2.525 251 K HA -0.044 4.276 4.320 -0.000 0.000 0.192 251 K C 1.366 178.016 176.600 0.083 0.000 1.029 251 K CA 0.834 57.185 56.287 0.106 0.000 1.029 251 K CB 0.235 32.750 32.500 0.025 0.000 0.814 251 K HN 0.553 nan 8.250 nan 0.000 0.503 252 S N -0.573 115.185 115.700 0.096 0.000 2.562 252 S HA 0.057 4.527 4.470 -0.000 0.000 0.221 252 S C 1.491 176.221 174.600 0.217 0.000 0.975 252 S CA 0.478 58.757 58.200 0.131 0.000 0.918 252 S CB 0.114 63.371 63.200 0.095 0.000 0.772 252 S HN 0.414 nan 8.310 nan 0.000 0.531 253 G N 1.146 110.047 108.800 0.167 0.000 2.175 253 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 253 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 253 G C 0.143 175.134 174.900 0.151 0.000 0.982 253 G CA -0.111 45.114 45.100 0.208 0.000 0.641 253 G HN 0.576 nan 8.290 nan 0.000 0.527 254 R N -0.304 120.166 120.500 -0.050 0.000 2.531 254 R HA 0.666 5.006 4.340 -0.000 0.000 0.273 254 R C 0.323 176.575 176.300 -0.080 0.000 1.070 254 R CA -0.324 55.629 56.100 -0.246 0.000 1.112 254 R CB 0.656 30.691 30.300 -0.443 0.000 1.049 254 R HN 0.252 nan 8.270 nan 0.000 0.508 255 L N 1.876 123.056 121.223 -0.072 0.000 2.317 255 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 255 L C -0.477 176.399 176.870 0.010 0.000 1.024 255 L CA -1.094 53.736 54.840 -0.016 0.000 0.810 255 L CB 1.818 43.881 42.059 0.007 0.000 1.240 255 L HN 0.253 nan 8.230 nan 0.000 0.427 256 V N 3.864 123.809 119.914 0.052 0.000 2.427 256 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 256 V C -0.030 176.145 176.094 0.134 0.000 1.034 256 V CA -0.490 61.905 62.300 0.158 0.000 0.893 256 V CB 2.036 33.985 31.823 0.210 0.000 0.982 256 V HN 0.461 nan 8.190 nan 0.000 0.452 257 V N 3.938 123.881 119.914 0.049 0.000 2.531 257 V HA 0.993 5.113 4.120 -0.000 0.000 0.301 257 V C 0.372 176.305 176.094 -0.267 0.000 1.034 257 V CA 0.011 62.258 62.300 -0.088 0.000 0.865 257 V CB 1.457 33.221 31.823 -0.098 0.000 0.995 257 V HN 1.069 nan 8.190 nan 0.000 0.424 258 G N 2.422 110.864 108.800 -0.597 0.000 2.548 258 G HA2 0.925 4.885 3.960 -0.000 0.000 0.301 258 G HA3 0.925 4.885 3.960 -0.000 0.000 0.301 258 G C -1.501 172.788 174.900 -1.018 0.000 1.349 258 G CA 0.006 44.669 45.100 -0.729 0.000 0.792 258 G HN 1.256 nan 8.290 nan 0.000 0.481 259 A N -0.691 121.754 122.820 -0.625 0.000 2.606 259 A HA 0.914 5.234 4.320 -0.000 0.000 0.293 259 A C 0.176 177.625 177.584 -0.225 0.000 1.082 259 A CA 0.270 52.101 52.037 -0.342 0.000 0.685 259 A CB 1.002 19.900 19.000 -0.170 0.000 1.284 259 A HN 2.009 nan 8.150 nan 0.000 0.408 260 T N -0.853 113.588 114.554 -0.187 0.000 2.788 260 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 260 T C 0.117 174.751 174.700 -0.111 0.000 1.007 260 T CA -0.242 61.774 62.100 -0.140 0.000 1.005 260 T CB 0.377 69.164 68.868 -0.135 0.000 1.012 260 T HN 0.523 nan 8.240 nan 0.000 0.530 261 M N 1.582 121.129 119.600 -0.088 0.000 2.067 261 M HA 0.342 4.822 4.480 -0.000 0.000 0.286 261 M C -0.832 175.435 176.300 -0.055 0.000 0.922 261 M CA -0.449 54.810 55.300 -0.068 0.000 0.937 261 M CB 2.108 34.679 32.600 -0.049 0.000 1.550 261 M HN 0.613 nan 8.290 nan 0.000 0.433 262 K N 4.092 124.457 120.400 -0.058 0.000 2.540 262 K HA 0.401 4.721 4.320 -0.000 0.000 0.218 262 K C -2.619 173.948 176.600 -0.056 0.000 1.017 262 K CA -1.640 54.615 56.287 -0.053 0.000 1.029 262 K CB 1.172 33.639 32.500 -0.055 0.000 1.348 262 K HN 0.227 nan 8.250 nan 0.000 0.508 263 P HA -0.008 nan 4.420 nan 0.000 0.268 263 P C 0.767 178.025 177.300 -0.071 0.000 1.204 263 P CA 0.666 63.733 63.100 -0.056 0.000 0.768 263 P CB 0.922 32.598 31.700 -0.040 0.000 0.842 264 G N 1.544 110.269 108.800 -0.124 0.000 2.176 264 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 264 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 264 G C -0.073 174.781 174.900 -0.076 0.000 0.979 264 G CA 0.001 45.040 45.100 -0.103 0.000 0.641 264 G HN 0.653 nan 8.290 nan 0.000 0.530 265 D N -0.583 119.751 120.400 -0.110 0.000 2.317 265 D HA 0.457 5.097 4.640 -0.000 0.000 0.234 265 D C 0.663 176.930 176.300 -0.054 0.000 1.112 265 D CA -0.834 53.159 54.000 -0.013 0.000 0.840 265 D CB 0.394 41.188 40.800 -0.011 0.000 1.078 265 D HN 0.260 nan 8.370 nan 0.000 0.486 266 W N 2.230 123.544 121.300 0.023 0.000 3.290 266 W HA 0.062 4.722 4.660 -0.000 0.000 0.287 266 W C 1.099 177.664 176.519 0.076 0.000 1.288 266 W CA -0.348 57.022 57.345 0.042 0.000 1.725 266 W CB 0.078 29.573 29.460 0.060 0.000 1.103 266 W HN 0.305 nan 8.180 nan 0.000 0.670 267 S N 0.355 116.198 115.700 0.239 0.000 2.564 267 S HA 0.141 4.611 4.470 -0.000 0.000 0.278 267 S C 0.456 175.146 174.600 0.150 0.000 1.333 267 S CA -0.288 58.018 58.200 0.177 0.000 1.048 267 S CB 1.219 64.491 63.200 0.119 0.000 0.900 267 S HN 0.359 nan 8.310 nan 0.000 0.505 268 E N 0.657 120.951 120.200 0.157 0.000 2.558 268 E HA 0.198 4.548 4.350 -0.000 0.000 0.205 268 E C -0.526 176.155 176.600 0.134 0.000 1.006 268 E CA -0.137 56.358 56.400 0.159 0.000 0.961 268 E CB 0.999 30.820 29.700 0.202 0.000 1.044 268 E HN 0.603 nan 8.360 nan 0.000 0.465 269 T N 2.246 116.862 114.554 0.104 0.000 2.886 269 T HA 0.317 4.667 4.350 -0.000 0.000 0.292 269 T C -2.732 171.996 174.700 0.046 0.000 1.012 269 T CA -1.992 60.164 62.100 0.093 0.000 0.982 269 T CB 1.725 70.648 68.868 0.092 0.000 1.018 269 T HN -0.108 nan 8.240 nan 0.000 0.451 270 P HA 0.381 nan 4.420 nan 0.000 0.275 270 P C -0.850 176.407 177.300 -0.073 0.000 1.228 270 P CA -0.416 62.648 63.100 -0.060 0.000 0.786 270 P CB 0.659 32.277 31.700 -0.137 0.000 0.927 271 D N 0.654 120.998 120.400 -0.094 0.000 2.312 271 D HA 0.132 4.772 4.640 -0.000 0.000 0.248 271 D C 1.341 177.557 176.300 -0.139 0.000 1.086 271 D CA -0.534 53.414 54.000 -0.088 0.000 0.948 271 D CB 0.964 41.720 40.800 -0.073 0.000 1.162 271 D HN 0.218 nan 8.370 nan 0.000 0.446 272 L N 1.189 122.345 121.223 -0.112 0.000 2.017 272 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 272 L C 1.985 178.773 176.870 -0.136 0.000 1.073 272 L CA 2.001 56.764 54.840 -0.129 0.000 0.745 272 L CB -0.470 41.543 42.059 -0.077 0.000 0.894 272 L HN 0.541 nan 8.230 nan 0.000 0.432 273 G N -1.096 107.642 108.800 -0.103 0.000 2.422 273 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 273 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 273 G C 1.437 176.263 174.900 -0.122 0.000 1.146 273 G CA 0.576 45.618 45.100 -0.098 0.000 0.769 273 G HN 0.575 nan 8.290 nan 0.000 0.547 274 G N 0.906 109.623 108.800 -0.138 0.000 2.404 274 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 274 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 274 G C 1.788 176.560 174.900 -0.213 0.000 1.174 274 G CA 0.665 45.668 45.100 -0.161 0.000 0.780 274 G HN 0.411 nan 8.290 nan 0.000 0.537 275 L N 0.122 121.177 121.223 -0.279 0.000 2.093 275 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 275 L C 2.758 179.469 176.870 -0.264 0.000 1.085 275 L CA 1.327 55.943 54.840 -0.374 0.000 0.755 275 L CB -0.388 41.281 42.059 -0.650 0.000 0.904 275 L HN 0.353 nan 8.230 nan 0.000 0.435 276 E N 0.372 120.451 120.200 -0.202 0.000 2.058 276 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 276 E C 2.291 178.815 176.600 -0.126 0.000 0.997 276 E CA 1.806 58.123 56.400 -0.138 0.000 0.801 276 E CB 0.059 29.696 29.700 -0.106 0.000 0.746 276 E HN 0.502 nan 8.360 nan 0.000 0.450 277 S N -0.286 115.334 115.700 -0.133 0.000 2.383 277 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 277 S C 2.104 176.618 174.600 -0.144 0.000 1.026 277 S CA 1.215 59.340 58.200 -0.125 0.000 0.981 277 S CB -0.394 62.735 63.200 -0.118 0.000 0.818 277 S HN 0.159 nan 8.310 nan 0.000 0.472 278 V N 2.244 122.054 119.914 -0.174 0.000 2.295 278 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 278 V C 2.692 178.692 176.094 -0.156 0.000 1.049 278 V CA 2.278 64.461 62.300 -0.195 0.000 1.024 278 V CB -0.821 30.858 31.823 -0.240 0.000 0.648 278 V HN 0.495 nan 8.190 nan 0.000 0.447 279 M N -0.325 119.198 119.600 -0.129 0.000 2.108 279 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 279 M C 2.340 178.593 176.300 -0.079 0.000 1.066 279 M CA 2.081 57.331 55.300 -0.084 0.000 1.107 279 M CB -0.550 32.014 32.600 -0.060 0.000 1.356 279 M HN 0.222 nan 8.290 nan 0.000 0.406 280 K N 0.694 121.041 120.400 -0.089 0.000 2.026 280 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 280 K C 2.072 178.610 176.600 -0.103 0.000 1.048 280 K CA 1.636 57.872 56.287 -0.085 0.000 0.929 280 K CB 0.001 32.450 32.500 -0.085 0.000 0.713 280 K HN -0.048 nan 8.250 nan 0.000 0.439 281 K N 0.754 121.080 120.400 -0.124 0.000 2.026 281 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 281 K C 1.775 178.293 176.600 -0.135 0.000 1.048 281 K CA 1.629 57.827 56.287 -0.148 0.000 0.929 281 K CB -0.513 31.891 32.500 -0.160 0.000 0.713 281 K HN 0.239 nan 8.250 nan 0.000 0.439 282 A N 0.883 123.634 122.820 -0.114 0.000 1.908 282 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 282 A C 2.006 179.565 177.584 -0.041 0.000 1.181 282 A CA 2.011 54.001 52.037 -0.078 0.000 0.627 282 A CB -0.522 18.435 19.000 -0.072 0.000 0.818 282 A HN 0.402 nan 8.150 nan 0.000 0.445 283 K N -0.604 119.769 120.400 -0.044 0.000 2.152 283 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 283 K C 2.162 178.748 176.600 -0.023 0.000 1.048 283 K CA 1.770 58.045 56.287 -0.021 0.000 0.933 283 K CB -0.350 32.135 32.500 -0.024 0.000 0.721 283 K HN 0.767 nan 8.250 nan 0.000 0.447 284 T N -1.288 113.218 114.554 -0.080 0.000 2.962 284 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 284 T C 1.786 176.456 174.700 -0.050 0.000 1.088 284 T CA 0.942 62.966 62.100 -0.127 0.000 1.127 284 T CB -0.056 68.631 68.868 -0.302 0.000 0.883 284 T HN 0.084 nan 8.240 nan 0.000 0.493 285 M N -0.072 119.532 119.600 0.007 0.000 2.447 285 M HA 0.431 4.911 4.480 -0.000 0.000 0.266 285 M C 0.863 177.266 176.300 0.173 0.000 1.120 285 M CA 0.695 56.097 55.300 0.171 0.000 1.166 285 M CB 0.551 33.225 32.600 0.123 0.000 1.349 285 M HN 0.136 nan 8.290 nan 0.000 0.463 286 L N 0.994 122.284 121.223 0.111 0.000 2.489 286 L HA 0.289 4.629 4.340 -0.000 0.000 0.257 286 L C -2.272 174.656 176.870 0.096 0.000 1.215 286 L CA -1.511 53.401 54.840 0.120 0.000 0.915 286 L CB 1.314 43.439 42.059 0.110 0.000 1.146 286 L HN -0.115 nan 8.230 nan 0.000 0.494 287 P HA -0.189 nan 4.420 nan 0.000 0.217 287 P C 1.412 178.759 177.300 0.079 0.000 1.151 287 P CA 1.585 64.733 63.100 0.079 0.000 0.849 287 P CB 0.304 32.055 31.700 0.085 0.000 0.787 288 A N -0.931 121.955 122.820 0.108 0.000 2.125 288 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 288 A C 2.131 179.738 177.584 0.037 0.000 1.156 288 A CA 0.862 52.945 52.037 0.076 0.000 0.671 288 A CB -1.673 17.366 19.000 0.066 0.000 0.794 288 A HN 0.197 nan 8.150 nan 0.000 0.459 289 I N 0.416 121.010 120.570 0.040 0.000 2.567 289 I HA -0.343 3.827 4.170 -0.000 0.000 0.257 289 I C 2.723 178.858 176.117 0.029 0.000 1.184 289 I CA 1.706 63.024 61.300 0.030 0.000 1.451 289 I CB -0.191 37.825 38.000 0.027 0.000 1.089 289 I HN 0.710 nan 8.210 nan 0.000 0.441 290 Q N 0.006 119.824 119.800 0.029 0.000 2.234 290 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 290 Q C 1.031 177.049 176.000 0.031 0.000 0.980 290 Q CA 1.654 57.473 55.803 0.027 0.000 0.869 290 Q CB -0.435 28.317 28.738 0.024 0.000 0.912 290 Q HN 0.480 nan 8.270 nan 0.000 0.436 291 N N -0.168 118.551 118.700 0.031 0.000 2.336 291 N HA 0.180 4.920 4.740 -0.000 0.000 0.189 291 N C -0.149 175.382 175.510 0.035 0.000 1.113 291 N CA 0.338 53.406 53.050 0.030 0.000 0.858 291 N CB 0.287 38.789 38.487 0.025 0.000 0.970 291 N HN 0.353 nan 8.380 nan 0.000 0.471 292 M N 0.744 120.370 119.600 0.043 0.000 2.314 292 M HA 0.167 4.647 4.480 -0.000 0.000 0.342 292 M C 0.595 176.944 176.300 0.082 0.000 1.171 292 M CA -0.482 54.857 55.300 0.064 0.000 1.098 292 M CB 1.754 34.393 32.600 0.064 0.000 1.559 292 M HN -0.158 nan 8.290 nan 0.000 0.459 293 K N 2.390 122.862 120.400 0.120 0.000 2.368 293 K HA 0.287 4.607 4.320 -0.000 0.000 0.282 293 K C -1.092 175.596 176.600 0.147 0.000 1.035 293 K CA -0.406 55.962 56.287 0.136 0.000 0.973 293 K CB 0.646 33.242 32.500 0.160 0.000 0.957 293 K HN 0.514 nan 8.250 nan 0.000 0.474 294 V N 4.463 124.424 119.914 0.078 0.000 2.614 294 V HA -0.037 4.083 4.120 -0.000 0.000 0.291 294 V C 0.839 176.927 176.094 -0.011 0.000 1.049 294 V CA 0.062 62.361 62.300 -0.002 0.000 1.038 294 V CB 1.196 32.977 31.823 -0.070 0.000 0.980 294 V HN 1.031 nan 8.190 nan 0.000 0.481 295 D N 3.450 123.796 120.400 -0.090 0.000 2.845 295 D HA 0.187 4.827 4.640 -0.000 0.000 0.272 295 D C 0.725 176.940 176.300 -0.142 0.000 1.275 295 D CA 0.624 54.580 54.000 -0.073 0.000 1.029 295 D CB 0.652 41.273 40.800 -0.297 0.000 1.131 295 D HN 0.544 nan 8.370 nan 0.000 0.423 296 R N -1.068 119.360 120.500 -0.119 0.000 2.836 296 R HA 0.484 4.824 4.340 -0.000 0.000 0.269 296 R C -1.303 175.041 176.300 0.073 0.000 1.010 296 R CA -0.785 55.289 56.100 -0.043 0.000 0.930 296 R CB 1.608 31.992 30.300 0.141 0.000 1.218 296 R HN 0.057 nan 8.270 nan 0.000 0.473 297 F N 0.736 120.831 119.950 0.243 0.000 2.551 297 F HA 0.569 5.096 4.527 -0.000 0.000 0.316 297 F C -0.489 175.484 175.800 0.288 0.000 1.089 297 F CA -1.204 56.856 58.000 0.100 0.000 0.915 297 F CB 1.459 40.470 39.000 0.017 0.000 1.186 297 F HN 0.625 nan 8.300 nan 0.000 0.456 298 W N 1.183 122.587 121.300 0.173 0.000 2.923 298 W HA 0.889 5.549 4.660 -0.000 0.000 0.373 298 W C -1.988 174.562 176.519 0.052 0.000 1.205 298 W CA -1.607 55.792 57.345 0.089 0.000 1.180 298 W CB 1.071 30.564 29.460 0.055 0.000 1.477 298 W HN 0.764 nan 8.180 nan 0.000 0.581 299 A N 0.631 123.611 122.820 0.266 0.000 2.609 299 A HA 0.965 5.285 4.320 -0.000 0.000 0.291 299 A C -0.732 176.986 177.584 0.223 0.000 1.096 299 A CA -0.338 51.778 52.037 0.131 0.000 0.684 299 A CB 1.214 20.241 19.000 0.044 0.000 1.282 299 A HN 1.997 nan 8.150 nan 0.000 0.412 300 G N -0.747 108.140 108.800 0.146 0.000 2.684 300 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 300 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 300 G C -1.660 173.267 174.900 0.045 0.000 1.425 300 G CA -0.684 44.497 45.100 0.135 0.000 0.822 300 G HN 0.771 nan 8.290 nan 0.000 0.482 301 L N 1.381 122.617 121.223 0.021 0.000 2.276 301 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 301 L C 0.522 177.315 176.870 -0.129 0.000 1.024 301 L CA -0.743 54.035 54.840 -0.104 0.000 0.826 301 L CB 1.280 43.216 42.059 -0.205 0.000 1.211 301 L HN 0.355 nan 8.230 nan 0.000 0.422 302 R N 4.462 124.875 120.500 -0.144 0.000 2.442 302 R HA 0.171 4.511 4.340 -0.000 0.000 0.291 302 R C -2.162 174.128 176.300 -0.018 0.000 1.069 302 R CA -1.457 54.559 56.100 -0.140 0.000 1.022 302 R CB 0.371 30.418 30.300 -0.421 0.000 0.976 302 R HN 0.327 nan 8.270 nan 0.000 0.443 303 P HA 0.064 nan 4.420 nan 0.000 0.256 303 P C -0.219 177.283 177.300 0.337 0.000 1.689 303 P CA -0.225 62.970 63.100 0.159 0.000 1.124 303 P CB 0.682 32.479 31.700 0.161 0.000 1.766 304 G N 3.050 112.002 108.800 0.253 0.000 2.361 304 G HA2 0.388 4.348 3.960 -0.000 0.000 0.260 304 G HA3 0.388 4.348 3.960 -0.000 0.000 0.260 304 G C 0.360 175.213 174.900 -0.079 0.000 1.261 304 G CA -0.033 45.095 45.100 0.047 0.000 0.897 304 G HN 0.453 nan 8.290 nan 0.000 0.499 305 T N -0.321 114.099 114.554 -0.224 0.000 2.923 305 T HA 0.363 4.713 4.350 -0.000 0.000 0.281 305 T C 1.455 175.976 174.700 -0.298 0.000 0.995 305 T CA -0.729 61.178 62.100 -0.321 0.000 0.985 305 T CB 1.957 70.568 68.868 -0.428 0.000 1.114 305 T HN 0.447 nan 8.240 nan 0.000 0.548 306 K N 0.342 120.589 120.400 -0.254 0.000 2.044 306 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 306 K C 1.230 177.705 176.600 -0.208 0.000 1.049 306 K CA 2.329 58.496 56.287 -0.201 0.000 0.927 306 K CB -0.337 32.072 32.500 -0.152 0.000 0.713 306 K HN 0.811 nan 8.250 nan 0.000 0.443 307 D N -2.325 117.939 120.400 -0.226 0.000 2.369 307 D HA 0.117 4.757 4.640 -0.000 0.000 0.211 307 D C 0.944 177.069 176.300 -0.293 0.000 1.077 307 D CA 0.562 54.427 54.000 -0.225 0.000 0.842 307 D CB 0.582 41.276 40.800 -0.177 0.000 0.947 307 D HN 0.395 nan 8.370 nan 0.000 0.509 308 G N 0.053 108.643 108.800 -0.350 0.000 2.179 308 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 308 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 308 G C 0.033 174.742 174.900 -0.319 0.000 0.977 308 G CA 0.196 45.055 45.100 -0.401 0.000 0.641 308 G HN 0.351 nan 8.290 nan 0.000 0.533 309 K N 0.722 120.926 120.400 -0.327 0.000 2.208 309 K HA 0.607 4.927 4.320 -0.000 0.000 0.247 309 K C -2.430 174.007 176.600 -0.273 0.000 0.953 309 K CA -2.250 53.895 56.287 -0.237 0.000 0.837 309 K CB 2.187 34.553 32.500 -0.224 0.000 1.131 309 K HN 0.115 nan 8.250 nan 0.000 0.431 310 P HA 0.139 nan 4.420 nan 0.000 0.274 310 P C -0.864 176.268 177.300 -0.279 0.000 1.246 310 P CA -0.150 62.773 63.100 -0.294 0.000 0.795 310 P CB 0.279 31.606 31.700 -0.621 0.000 1.006 311 Y N 0.545 120.940 120.300 0.159 0.000 2.353 311 Y HA 0.476 5.026 4.550 -0.000 0.000 0.340 311 Y C 0.569 176.613 175.900 0.240 0.000 0.972 311 Y CA -0.429 57.806 58.100 0.226 0.000 1.157 311 Y CB 0.676 39.315 38.460 0.298 0.000 1.157 311 Y HN 0.037 nan 8.280 nan 0.000 0.495 312 I N 3.880 124.638 120.570 0.313 0.000 2.521 312 I HA 0.707 4.877 4.170 -0.000 0.000 0.277 312 I C 0.209 176.476 176.117 0.250 0.000 1.054 312 I CA -0.249 61.180 61.300 0.214 0.000 1.117 312 I CB 1.231 39.198 38.000 -0.054 0.000 1.217 312 I HN 0.795 nan 8.210 nan 0.000 0.469 313 G N 4.660 113.629 108.800 0.282 0.000 2.323 313 G HA2 0.301 4.261 3.960 -0.000 0.000 0.291 313 G HA3 0.301 4.261 3.960 -0.000 0.000 0.291 313 G C -1.453 173.608 174.900 0.268 0.000 1.278 313 G CA -1.098 44.148 45.100 0.244 0.000 0.860 313 G HN 0.352 nan 8.290 nan 0.000 0.504 314 R N 0.175 120.811 120.500 0.227 0.000 2.490 314 R HA 0.323 4.663 4.340 -0.000 0.000 0.278 314 R C -0.007 176.485 176.300 0.320 0.000 1.069 314 R CA -0.819 55.421 56.100 0.233 0.000 1.080 314 R CB 0.675 31.080 30.300 0.174 0.000 1.030 314 R HN 0.596 nan 8.270 nan 0.000 0.491 315 H N 4.906 124.132 119.070 0.260 0.000 3.070 315 H HA -0.007 4.549 4.556 -0.000 0.000 0.313 315 H C -1.495 173.922 175.328 0.147 0.000 0.997 315 H CA -1.451 54.763 56.048 0.277 0.000 1.438 315 H CB 1.068 30.971 29.762 0.235 0.000 1.455 315 H HN 0.400 nan 8.280 nan 0.000 0.575 316 P HA -0.103 nan 4.420 nan 0.000 0.222 316 P C 0.281 177.723 177.300 0.236 0.000 1.147 316 P CA 1.246 64.466 63.100 0.199 0.000 0.790 316 P CB 0.386 32.141 31.700 0.091 0.000 0.780 317 E N -1.247 119.191 120.200 0.397 0.000 2.498 317 E HA 0.094 4.444 4.350 -0.000 0.000 0.203 317 E C -0.027 176.581 176.600 0.013 0.000 1.013 317 E CA -0.003 56.501 56.400 0.173 0.000 0.927 317 E CB 0.292 30.093 29.700 0.168 0.000 1.012 317 E HN 0.055 nan 8.360 nan 0.000 0.482 318 D N -0.153 120.247 120.400 0.001 0.000 2.333 318 D HA -0.001 4.639 4.640 -0.000 0.000 0.225 318 D C 0.389 176.675 176.300 -0.024 0.000 1.345 318 D CA -0.083 53.854 54.000 -0.104 0.000 0.971 318 D CB 0.915 41.525 40.800 -0.317 0.000 1.451 318 D HN -0.033 nan 8.370 nan 0.000 0.561 319 S N 2.709 118.405 115.700 -0.008 0.000 2.555 319 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 319 S C 1.517 176.085 174.600 -0.052 0.000 0.978 319 S CA 0.316 58.527 58.200 0.019 0.000 0.934 319 S CB 0.028 63.251 63.200 0.038 0.000 0.766 319 S HN 0.439 nan 8.310 nan 0.000 0.533 320 R N 0.246 120.646 120.500 -0.167 0.000 2.193 320 R HA 0.321 4.661 4.340 -0.000 0.000 0.213 320 R C 0.064 176.246 176.300 -0.197 0.000 1.055 320 R CA 0.567 56.456 56.100 -0.353 0.000 0.995 320 R CB -0.172 29.940 30.300 -0.314 0.000 0.893 320 R HN 0.452 nan 8.270 nan 0.000 0.459 321 I N 1.499 121.993 120.570 -0.127 0.000 2.377 321 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 321 I C -0.834 175.186 176.117 -0.163 0.000 0.987 321 I CA -0.786 60.406 61.300 -0.181 0.000 1.185 321 I CB 1.563 39.449 38.000 -0.189 0.000 1.341 321 I HN -0.143 nan 8.210 nan 0.000 0.455 322 L N 6.124 127.162 121.223 -0.309 0.000 2.350 322 L HA 0.614 4.954 4.340 -0.000 0.000 0.260 322 L C -1.064 175.496 176.870 -0.516 0.000 1.015 322 L CA -0.291 54.426 54.840 -0.205 0.000 0.821 322 L CB 1.799 43.851 42.059 -0.012 0.000 1.370 322 L HN 0.276 nan 8.230 nan 0.000 0.416 323 F N 0.488 120.462 119.950 0.041 0.000 2.563 323 F HA 0.805 5.332 4.527 -0.000 0.000 0.316 323 F C -0.024 175.885 175.800 0.182 0.000 1.076 323 F CA -0.791 57.245 58.000 0.060 0.000 0.921 323 F CB 2.239 41.263 39.000 0.040 0.000 1.209 323 F HN 0.387 nan 8.300 nan 0.000 0.462 324 A N 2.258 125.307 122.820 0.382 0.000 2.876 324 A HA 0.852 5.172 4.320 -0.000 0.000 0.309 324 A C -1.189 176.661 177.584 0.444 0.000 1.168 324 A CA -0.199 52.063 52.037 0.375 0.000 0.762 324 A CB 0.390 19.540 19.000 0.249 0.000 1.262 324 A HN 1.213 nan 8.150 nan 0.000 0.435 325 A N 0.179 123.336 122.820 0.562 0.000 2.594 325 A HA 0.844 5.164 4.320 -0.000 0.000 0.296 325 A C 0.445 178.413 177.584 0.639 0.000 1.061 325 A CA -0.013 52.367 52.037 0.572 0.000 0.689 325 A CB 0.683 19.964 19.000 0.469 0.000 1.280 325 A HN 2.458 nan 8.150 nan 0.000 0.406 326 G N 1.022 110.176 108.800 0.591 0.000 2.173 326 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.174 326 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.174 326 G C -0.216 174.835 174.900 0.250 0.000 1.025 326 G CA 0.051 45.426 45.100 0.459 0.000 0.706 326 G HN 1.138 nan 8.290 nan 0.000 0.499 327 H N -0.032 119.152 119.070 0.189 0.000 3.004 327 H HA 0.314 4.870 4.556 -0.000 0.000 0.267 327 H C 1.063 176.510 175.328 0.199 0.000 1.165 327 H CA -0.342 55.804 56.048 0.165 0.000 1.450 327 H CB 0.876 30.715 29.762 0.128 0.000 1.488 327 H HN 0.174 nan 8.280 nan 0.000 0.478 328 F N 3.757 123.777 119.950 0.116 0.000 2.039 328 F HA -0.080 4.447 4.527 -0.000 0.000 0.294 328 F C 1.445 177.293 175.800 0.080 0.000 1.130 328 F CA 1.448 59.487 58.000 0.065 0.000 1.189 328 F CB 0.322 39.327 39.000 0.008 0.000 0.983 328 F HN 0.284 nan 8.300 nan 0.000 0.471 329 R N -0.140 120.395 120.500 0.057 0.000 2.600 329 R HA 0.175 4.515 4.340 -0.000 0.000 0.392 329 R C -0.125 176.229 176.300 0.091 0.000 1.032 329 R CA 0.520 56.606 56.100 -0.022 0.000 1.139 329 R CB -0.155 30.148 30.300 0.005 0.000 1.400 329 R HN 0.368 nan 8.270 nan 0.000 0.566 330 N N -1.606 117.184 118.700 0.151 0.000 2.142 330 N HA 0.018 4.758 4.740 -0.000 0.000 0.233 330 N C 1.030 176.663 175.510 0.205 0.000 1.335 330 N CA 0.001 53.153 53.050 0.171 0.000 0.837 330 N CB 0.241 38.847 38.487 0.199 0.000 1.238 330 N HN 0.060 nan 8.380 nan 0.000 0.501 331 G N 0.879 109.791 108.800 0.188 0.000 2.443 331 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 331 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 331 G C 1.150 176.092 174.900 0.070 0.000 1.131 331 G CA 0.640 45.802 45.100 0.103 0.000 0.775 331 G HN 0.203 nan 8.290 nan 0.000 0.547 332 I N 0.650 121.279 120.570 0.097 0.000 2.193 332 I HA -0.035 4.135 4.170 -0.000 0.000 0.240 332 I C 2.600 178.847 176.117 0.216 0.000 1.084 332 I CA 0.490 61.871 61.300 0.134 0.000 1.365 332 I CB -1.417 36.633 38.000 0.084 0.000 1.064 332 I HN 0.156 nan 8.210 nan 0.000 0.410 333 L N 1.200 122.511 121.223 0.146 0.000 2.021 333 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 333 L C 2.072 179.072 176.870 0.216 0.000 1.074 333 L CA 2.020 56.962 54.840 0.170 0.000 0.760 333 L CB -0.677 41.437 42.059 0.092 0.000 0.889 333 L HN 0.185 nan 8.230 nan 0.000 0.433 334 L N -0.883 120.434 121.223 0.156 0.000 2.592 334 L HA 0.140 4.480 4.340 -0.000 0.000 0.227 334 L C 2.376 179.282 176.870 0.061 0.000 1.127 334 L CA 0.327 55.215 54.840 0.080 0.000 0.884 334 L CB -0.714 41.485 42.059 0.233 0.000 1.065 334 L HN 0.351 nan 8.230 nan 0.000 0.457 335 A N 1.547 124.418 122.820 0.085 0.000 1.865 335 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 335 A C -0.130 177.458 177.584 0.007 0.000 1.191 335 A CA 1.589 53.646 52.037 0.032 0.000 0.623 335 A CB -1.584 17.475 19.000 0.098 0.000 0.826 335 A HN 0.268 nan 8.150 nan 0.000 0.444 336 P HA -0.090 nan 4.420 nan 0.000 0.215 336 P C 1.693 178.910 177.300 -0.139 0.000 1.157 336 P CA 1.995 65.095 63.100 0.001 0.000 0.863 336 P CB -0.187 31.410 31.700 -0.171 0.000 0.787 337 A N -0.990 121.712 122.820 -0.197 0.000 1.969 337 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 337 A C 2.238 179.820 177.584 -0.002 0.000 1.169 337 A CA 2.196 54.098 52.037 -0.226 0.000 0.635 337 A CB -1.875 16.671 19.000 -0.756 0.000 0.810 337 A HN 0.154 nan 8.150 nan 0.000 0.445 338 T N -0.262 114.332 114.554 0.067 0.000 2.737 338 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 338 T C 2.014 176.770 174.700 0.093 0.000 1.038 338 T CA 1.479 63.694 62.100 0.191 0.000 1.144 338 T CB -0.660 68.338 68.868 0.218 0.000 0.866 338 T HN 0.571 nan 8.240 nan 0.000 0.434 339 G N 1.138 109.955 108.800 0.029 0.000 2.446 339 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 339 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 339 G C 1.830 176.668 174.900 -0.103 0.000 1.168 339 G CA 0.997 46.135 45.100 0.063 0.000 0.771 339 G HN 0.580 nan 8.290 nan 0.000 0.551 340 A N 0.280 122.865 122.820 -0.392 0.000 1.902 340 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 340 A C 2.358 179.904 177.584 -0.064 0.000 1.181 340 A CA 1.712 53.518 52.037 -0.386 0.000 0.623 340 A CB -0.419 18.355 19.000 -0.376 0.000 0.818 340 A HN 0.478 nan 8.150 nan 0.000 0.443 341 L N -0.166 121.092 121.223 0.058 0.000 2.056 341 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 341 L C 2.094 179.027 176.870 0.105 0.000 1.078 341 L CA 1.605 56.531 54.840 0.145 0.000 0.749 341 L CB -0.384 41.828 42.059 0.255 0.000 0.901 341 L HN 0.330 nan 8.230 nan 0.000 0.433 342 I N -0.885 119.739 120.570 0.091 0.000 2.226 342 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 342 I C 2.669 178.816 176.117 0.050 0.000 1.100 342 I CA 1.637 62.985 61.300 0.080 0.000 1.374 342 I CB -1.298 36.749 38.000 0.079 0.000 1.057 342 I HN 0.392 nan 8.210 nan 0.000 0.413 343 S N 0.639 116.361 115.700 0.037 0.000 2.368 343 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 343 S C 1.645 176.252 174.600 0.011 0.000 1.030 343 S CA 1.666 59.879 58.200 0.022 0.000 0.999 343 S CB -0.148 63.081 63.200 0.049 0.000 0.844 343 S HN 0.361 nan 8.310 nan 0.000 0.459 344 D N 1.214 121.628 120.400 0.024 0.000 2.117 344 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 344 D C 1.953 178.276 176.300 0.039 0.000 0.987 344 D CA 0.909 54.928 54.000 0.032 0.000 0.829 344 D CB -0.426 40.404 40.800 0.050 0.000 0.961 344 D HN 0.382 nan 8.370 nan 0.000 0.460 345 L N 0.295 121.551 121.223 0.056 0.000 2.017 345 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 345 L C 2.534 179.438 176.870 0.056 0.000 1.073 345 L CA 0.747 55.629 54.840 0.070 0.000 0.745 345 L CB -0.302 41.815 42.059 0.096 0.000 0.894 345 L HN 0.013 nan 8.230 nan 0.000 0.432 346 I N -0.636 119.940 120.570 0.010 0.000 2.264 346 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 346 I C 2.155 178.192 176.117 -0.133 0.000 1.111 346 I CA 1.131 62.356 61.300 -0.124 0.000 1.382 346 I CB -0.109 37.746 38.000 -0.241 0.000 1.060 346 I HN 0.319 nan 8.210 nan 0.000 0.418 347 M N 0.113 119.678 119.600 -0.058 0.000 2.618 347 M HA 0.029 4.509 4.480 -0.000 0.000 0.240 347 M C 0.294 176.600 176.300 0.010 0.000 1.123 347 M CA 0.468 55.751 55.300 -0.028 0.000 1.060 347 M CB -1.053 31.538 32.600 -0.015 0.000 1.535 347 M HN 0.246 nan 8.290 nan 0.000 0.507 348 N N 1.553 120.272 118.700 0.031 0.000 2.735 348 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 348 N C -0.371 175.159 175.510 0.034 0.000 1.083 348 N CA 0.803 53.880 53.050 0.045 0.000 0.703 348 N CB -1.243 37.275 38.487 0.052 0.000 1.005 348 N HN 0.491 nan 8.380 nan 0.000 0.550 349 K N 0.780 121.199 120.400 0.031 0.000 2.126 349 K HA 0.197 4.517 4.320 -0.000 0.000 0.257 349 K C 0.693 177.311 176.600 0.029 0.000 1.007 349 K CA -0.431 55.872 56.287 0.027 0.000 0.928 349 K CB 1.062 33.578 32.500 0.027 0.000 1.013 349 K HN 0.135 nan 8.250 nan 0.000 0.473 350 E N 1.547 121.759 120.200 0.020 0.000 2.360 350 E HA 0.101 4.451 4.350 -0.000 0.000 0.269 350 E C -0.760 175.848 176.600 0.014 0.000 1.022 350 E CA -0.421 55.987 56.400 0.012 0.000 0.887 350 E CB 0.795 30.495 29.700 -0.001 0.000 0.990 350 E HN 0.357 nan 8.360 nan 0.000 0.426 351 V N 1.232 121.152 119.914 0.010 0.000 3.102 351 V HA 0.401 4.521 4.120 -0.000 0.000 0.312 351 V C -0.309 175.751 176.094 -0.056 0.000 1.135 351 V CA -1.232 61.076 62.300 0.013 0.000 1.022 351 V CB 1.646 33.512 31.823 0.071 0.000 1.056 351 V HN 0.779 nan 8.190 nan 0.000 0.436 352 N N 1.111 119.736 118.700 -0.126 0.000 2.434 352 N HA 0.061 4.801 4.740 -0.000 0.000 0.268 352 N C 0.797 176.162 175.510 -0.243 0.000 1.256 352 N CA 0.065 52.902 53.050 -0.356 0.000 0.914 352 N CB 0.954 38.891 38.487 -0.917 0.000 1.088 352 N HN 0.833 nan 8.380 nan 0.000 0.478 353 Q N 2.218 121.889 119.800 -0.215 0.000 2.230 353 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 353 Q C 0.588 176.514 176.000 -0.123 0.000 0.963 353 Q CA 1.313 57.046 55.803 -0.118 0.000 0.866 353 Q CB 0.257 28.938 28.738 -0.095 0.000 0.931 353 Q HN 0.692 nan 8.270 nan 0.000 0.452 354 D N -1.264 118.984 120.400 -0.254 0.000 2.144 354 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 354 D C 1.136 177.374 176.300 -0.103 0.000 0.978 354 D CA 0.849 54.718 54.000 -0.219 0.000 0.833 354 D CB -0.060 40.565 40.800 -0.291 0.000 0.961 354 D HN 0.406 nan 8.370 nan 0.000 0.470 355 W N 0.845 122.041 121.300 -0.173 0.000 2.453 355 W HA 0.061 4.721 4.660 -0.000 0.000 0.289 355 W C 2.176 178.607 176.519 -0.146 0.000 1.215 355 W CA -0.411 56.784 57.345 -0.250 0.000 1.297 355 W CB -1.325 28.067 29.460 -0.113 0.000 1.113 355 W HN -0.010 nan 8.180 nan 0.000 0.551 356 L N 0.251 121.562 121.223 0.145 0.000 2.042 356 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 356 L C 2.730 179.640 176.870 0.067 0.000 1.076 356 L CA 2.185 57.097 54.840 0.120 0.000 0.749 356 L CB -1.321 40.791 42.059 0.089 0.000 0.893 356 L HN 0.067 nan 8.230 nan 0.000 0.432 357 H N -0.653 118.383 119.070 -0.058 0.000 2.326 357 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 357 H C 1.941 177.173 175.328 -0.160 0.000 1.081 357 H CA 1.526 57.524 56.048 -0.084 0.000 1.334 357 H CB 0.202 29.902 29.762 -0.103 0.000 1.385 357 H HN 0.425 nan 8.280 nan 0.000 0.504 358 A N 0.240 122.911 122.820 -0.249 0.000 1.933 358 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 358 A C 1.791 179.056 177.584 -0.532 0.000 1.175 358 A CA 1.217 52.896 52.037 -0.596 0.000 0.628 358 A CB -0.904 17.265 19.000 -1.385 0.000 0.814 358 A HN 0.416 nan 8.150 nan 0.000 0.444 359 F N 0.227 120.123 119.950 -0.089 0.000 2.639 359 F HA 0.182 4.709 4.527 -0.000 0.000 0.302 359 F C 1.126 176.957 175.800 0.051 0.000 1.097 359 F CA -0.642 57.340 58.000 -0.030 0.000 1.294 359 F CB 0.181 39.113 39.000 -0.113 0.000 1.027 359 F HN 0.165 nan 8.300 nan 0.000 0.550 360 R N 0.006 120.576 120.500 0.117 0.000 2.738 360 R HA 0.139 4.479 4.340 -0.000 0.000 0.268 360 R C 0.627 177.040 176.300 0.187 0.000 1.062 360 R CA -0.313 55.856 56.100 0.114 0.000 1.158 360 R CB 0.564 30.844 30.300 -0.033 0.000 1.046 360 R HN 0.081 nan 8.270 nan 0.000 0.493 361 I N 0.398 121.056 120.570 0.146 0.000 2.353 361 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 361 I C 0.780 176.849 176.117 -0.081 0.000 1.119 361 I CA 1.410 62.733 61.300 0.038 0.000 1.417 361 I CB -0.420 37.572 38.000 -0.013 0.000 1.078 361 I HN 0.722 nan 8.210 nan 0.000 0.421 362 D N 1.627 122.001 120.400 -0.045 0.000 2.639 362 D HA 0.116 4.756 4.640 -0.000 0.000 0.233 362 D C -0.128 176.144 176.300 -0.047 0.000 1.161 362 D CA -0.200 53.762 54.000 -0.064 0.000 1.003 362 D CB -0.057 40.716 40.800 -0.044 0.000 1.034 362 D HN 0.058 nan 8.370 nan 0.000 0.514 363 R N 3.193 123.677 120.500 -0.027 0.000 2.565 363 R HA 0.240 4.580 4.340 -0.000 0.000 0.286 363 R C 0.539 176.823 176.300 -0.027 0.000 1.256 363 R CA -0.444 55.642 56.100 -0.023 0.000 1.238 363 R CB 0.962 31.273 30.300 0.019 0.000 1.153 363 R HN 0.137 nan 8.270 nan 0.000 0.553 364 K N 0.000 120.383 120.400 -0.028 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 364 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543