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 2xin_1_B DATA FIRST_RESID 3 DATA SEQUENCE VQATREDKFS FGLWTVGWQA RDAFGDATRT ALDPVEAVHK LAEIGAYGIT DATA SEQUENCE FHDDDLVPFG SDAQTRDGII AGFKKALDET GLIVPMVTTN LFTHPVFKDG DATA SEQUENCE GFTSNDRSVR RYAIRKVLRQ MDLGAELGAK TLVLWGGREG AEYDSAKDVS DATA SEQUENCE AALDRYREAL NLLAQYSEDR GYGLRFAIEP KPNEPRGDIL LPTAGHAIAF DATA SEQUENCE VQELERPELF GINPETGHEQ MSNLNFTQGI AQALWHKKLF HIDLNGQHGP DATA SEQUENCE KFDQDLVFGH GDLLNAFSLV DLLENGPDGA PAYDGPRNFD YKPSRTEDYD DATA SEQUENCE GVWESAKANI RMYLLLKERA KAFRADPEVQ EALAASKVAE LKTPTLNPGE DATA SEQUENCE GYAELLADRS AFEDYDADAV GAKGFGFVKL NQLAIEHLLG AR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.148 176.094 0.091 0.000 1.182 3 V CA 0.000 62.352 62.300 0.087 0.000 1.235 3 V CB 0.000 31.889 31.823 0.110 0.000 1.184 4 Q N -0.344 119.518 119.800 0.104 0.000 2.359 4 Q HA 0.922 5.262 4.340 -0.000 0.000 0.274 4 Q C -0.440 175.650 176.000 0.150 0.000 1.074 4 Q CA -0.366 55.503 55.803 0.110 0.000 0.810 4 Q CB 2.083 30.871 28.738 0.084 0.000 1.342 4 Q HN 2.359 nan 8.270 nan 0.000 0.427 5 A N 1.403 124.337 122.820 0.189 0.000 2.388 5 A HA 0.769 5.089 4.320 -0.000 0.000 0.257 5 A C 0.740 178.428 177.584 0.173 0.000 1.095 5 A CA 0.460 52.662 52.037 0.275 0.000 0.791 5 A CB 0.196 19.442 19.000 0.409 0.000 1.029 5 A HN 1.726 nan 8.150 nan 0.000 0.489 6 T N -0.817 113.802 114.554 0.108 0.000 2.927 6 T HA 0.475 4.825 4.350 -0.000 0.000 0.286 6 T C 0.843 175.544 174.700 0.001 0.000 1.040 6 T CA -0.710 61.416 62.100 0.044 0.000 1.010 6 T CB 1.141 70.015 68.868 0.010 0.000 1.177 6 T HN 0.564 nan 8.240 nan 0.000 0.546 7 R N 0.004 120.507 120.500 0.004 0.000 2.235 7 R HA 0.017 4.357 4.340 -0.000 0.000 0.213 7 R C 1.921 178.114 176.300 -0.178 0.000 1.059 7 R CA 1.051 57.153 56.100 0.003 0.000 0.997 7 R CB -0.062 30.291 30.300 0.088 0.000 0.884 7 R HN 0.752 nan 8.270 nan 0.000 0.462 8 E N 0.283 120.373 120.200 -0.183 0.000 2.427 8 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 8 E C 0.771 177.138 176.600 -0.388 0.000 1.028 8 E CA 0.460 56.708 56.400 -0.253 0.000 0.864 8 E CB 0.142 29.753 29.700 -0.149 0.000 0.813 8 E HN 0.290 nan 8.360 nan 0.000 0.514 9 D N 1.107 121.223 120.400 -0.472 0.000 2.234 9 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 9 D C 0.102 175.742 176.300 -1.100 0.000 0.962 9 D CA 0.518 54.042 54.000 -0.794 0.000 0.855 9 D CB 0.112 40.363 40.800 -0.916 0.000 0.951 9 D HN 0.005 nan 8.370 nan 0.000 0.500 10 K N 0.178 119.985 120.400 -0.988 0.000 3.244 10 K HA -0.186 4.134 4.320 -0.000 0.000 0.270 10 K C -0.902 175.295 176.600 -0.673 0.000 1.016 10 K CA 0.020 55.531 56.287 -1.294 0.000 0.754 10 K CB -1.600 30.231 32.500 -1.115 0.000 1.326 10 K HN 0.067 nan 8.250 nan 0.000 0.465 11 F N 0.968 120.840 119.950 -0.130 0.000 2.420 11 F HA 0.250 4.777 4.527 -0.000 0.000 0.352 11 F C 1.254 177.186 175.800 0.220 0.000 1.108 11 F CA -0.487 57.504 58.000 -0.015 0.000 1.162 11 F CB 1.329 40.421 39.000 0.153 0.000 1.118 11 F HN 0.151 nan 8.300 nan 0.000 0.510 12 S N 2.396 118.224 115.700 0.213 0.000 2.634 12 S HA 0.889 5.359 4.470 -0.000 0.000 0.296 12 S C -1.299 173.295 174.600 -0.011 0.000 1.104 12 S CA -0.762 57.573 58.200 0.225 0.000 0.920 12 S CB 2.058 65.365 63.200 0.178 0.000 1.111 12 S HN 0.264 nan 8.310 nan 0.000 0.493 13 F N -0.359 119.666 119.950 0.126 0.000 2.613 13 F HA 0.713 5.240 4.527 -0.000 0.000 0.310 13 F C 0.711 176.422 175.800 -0.149 0.000 1.085 13 F CA -0.539 57.496 58.000 0.059 0.000 0.945 13 F CB 2.028 41.111 39.000 0.139 0.000 1.298 13 F HN 0.988 nan 8.300 nan 0.000 0.455 14 G N 1.110 109.719 108.800 -0.317 0.000 2.420 14 G HA2 0.398 4.358 3.960 -0.000 0.000 0.284 14 G HA3 0.398 4.358 3.960 -0.000 0.000 0.284 14 G C 0.455 175.020 174.900 -0.558 0.000 1.177 14 G CA -0.424 44.050 45.100 -1.044 0.000 0.841 14 G HN 0.723 nan 8.290 nan 0.000 0.527 15 L N 1.479 122.624 121.223 -0.131 0.000 2.127 15 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 15 L C 2.290 179.282 176.870 0.203 0.000 1.089 15 L CA 1.677 56.616 54.840 0.165 0.000 0.757 15 L CB -0.690 41.581 42.059 0.353 0.000 0.899 15 L HN 0.858 nan 8.230 nan 0.000 0.434 16 W N -1.337 120.130 121.300 0.278 0.000 2.937 16 W HA 0.146 4.806 4.660 -0.000 0.000 0.245 16 W C 1.988 178.616 176.519 0.180 0.000 1.306 16 W CA 0.770 58.269 57.345 0.257 0.000 1.470 16 W CB -1.630 28.023 29.460 0.322 0.000 1.132 16 W HN 0.210 nan 8.180 nan 0.000 0.675 17 T N -0.253 114.147 114.554 -0.256 0.000 2.764 17 T HA -0.185 4.165 4.350 -0.000 0.000 0.243 17 T C 1.882 176.472 174.700 -0.183 0.000 1.065 17 T CA 2.200 64.126 62.100 -0.289 0.000 1.219 17 T CB -1.176 67.526 68.868 -0.277 0.000 0.918 17 T HN 0.313 nan 8.240 nan 0.000 0.409 18 V N 0.250 120.090 119.914 -0.124 0.000 2.720 18 V HA 0.256 4.376 4.120 -0.000 0.000 0.256 18 V C 2.551 178.631 176.094 -0.022 0.000 1.082 18 V CA 1.539 63.727 62.300 -0.188 0.000 1.101 18 V CB -1.675 29.954 31.823 -0.323 0.000 0.693 18 V HN 0.674 nan 8.190 nan 0.000 0.479 19 G N -1.280 107.587 108.800 0.112 0.000 2.985 19 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.209 19 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.209 19 G C 0.237 175.282 174.900 0.242 0.000 1.165 19 G CA -0.348 44.879 45.100 0.212 0.000 0.776 19 G HN 0.653 nan 8.290 nan 0.000 0.541 20 W N 1.895 123.206 121.300 0.019 0.000 2.469 20 W HA 0.289 4.949 4.660 -0.000 0.000 0.321 20 W C 1.053 177.557 176.519 -0.025 0.000 1.415 20 W CA -0.543 56.815 57.345 0.022 0.000 1.308 20 W CB 0.580 30.031 29.460 -0.015 0.000 1.368 20 W HN 0.143 nan 8.180 nan 0.000 0.546 21 Q N 5.303 124.891 119.800 -0.352 0.000 2.482 21 Q HA 0.132 4.472 4.340 -0.000 0.000 0.209 21 Q C 1.385 176.943 176.000 -0.736 0.000 0.961 21 Q CA 0.721 56.278 55.803 -0.410 0.000 0.945 21 Q CB -0.059 28.558 28.738 -0.202 0.000 1.012 21 Q HN 0.741 nan 8.270 nan 0.000 0.515 22 A N 1.601 123.465 122.820 -1.593 0.000 2.930 22 A HA -0.228 4.092 4.320 -0.000 0.000 0.273 22 A C 0.143 177.184 177.584 -0.905 0.000 1.435 22 A CA 0.785 51.666 52.037 -1.928 0.000 0.780 22 A CB -1.876 16.506 19.000 -1.029 0.000 1.034 22 A HN 0.415 nan 8.150 nan 0.000 0.562 23 R N 0.386 120.491 120.500 -0.657 0.000 2.220 23 R HA 0.390 4.730 4.340 -0.000 0.000 0.340 23 R C 0.094 176.401 176.300 0.013 0.000 1.076 23 R CA 0.249 56.221 56.100 -0.212 0.000 0.920 23 R CB 0.288 30.516 30.300 -0.120 0.000 1.062 23 R HN 0.641 nan 8.270 nan 0.000 0.469 24 D N 3.489 123.943 120.400 0.091 0.000 2.549 24 D HA 0.195 4.835 4.640 -0.000 0.000 0.270 24 D C 0.793 177.168 176.300 0.125 0.000 1.181 24 D CA -0.466 53.678 54.000 0.240 0.000 1.070 24 D CB 0.649 41.646 40.800 0.329 0.000 1.154 24 D HN 0.303 nan 8.370 nan 0.000 0.602 25 A N -0.979 121.904 122.820 0.106 0.000 2.019 25 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 25 A C 1.400 178.764 177.584 -0.366 0.000 1.164 25 A CA 0.944 52.885 52.037 -0.160 0.000 0.644 25 A CB -0.860 17.980 19.000 -0.268 0.000 0.805 25 A HN 0.477 nan 8.150 nan 0.000 0.449 26 F N -1.479 118.462 119.950 -0.017 0.000 2.682 26 F HA 0.459 4.986 4.527 -0.000 0.000 0.308 26 F C 1.092 176.878 175.800 -0.024 0.000 1.093 26 F CA 0.170 58.153 58.000 -0.027 0.000 1.244 26 F CB 0.542 39.514 39.000 -0.046 0.000 1.052 26 F HN 0.261 nan 8.300 nan 0.000 0.573 27 G N -0.964 107.905 108.800 0.116 0.000 2.623 27 G HA2 0.364 4.324 3.960 -0.000 0.000 0.290 27 G HA3 0.364 4.324 3.960 -0.000 0.000 0.290 27 G C -1.743 173.158 174.900 0.002 0.000 1.437 27 G CA -0.756 44.377 45.100 0.054 0.000 0.798 27 G HN -0.233 nan 8.290 nan 0.000 0.488 28 D N 0.126 120.514 120.400 -0.020 0.000 2.377 28 D HA 0.497 5.137 4.640 -0.000 0.000 0.245 28 D C 0.951 177.195 176.300 -0.093 0.000 1.196 28 D CA 0.353 54.324 54.000 -0.048 0.000 0.962 28 D CB 1.350 42.128 40.800 -0.037 0.000 1.127 28 D HN 0.617 nan 8.370 nan 0.000 0.471 29 A N 0.151 122.901 122.820 -0.116 0.000 2.511 29 A HA 0.242 4.562 4.320 -0.000 0.000 0.242 29 A C 1.140 178.636 177.584 -0.147 0.000 1.069 29 A CA 0.224 52.151 52.037 -0.182 0.000 0.763 29 A CB -0.074 18.837 19.000 -0.147 0.000 1.001 29 A HN 0.603 nan 8.150 nan 0.000 0.498 30 T N -0.160 114.279 114.554 -0.191 0.000 3.054 30 T HA 0.307 4.657 4.350 -0.000 0.000 0.255 30 T C 0.585 175.202 174.700 -0.138 0.000 1.035 30 T CA -0.015 62.001 62.100 -0.141 0.000 0.941 30 T CB -0.035 68.749 68.868 -0.140 0.000 1.026 30 T HN 0.670 nan 8.240 nan 0.000 0.533 31 R N 1.505 121.905 120.500 -0.166 0.000 2.725 31 R HA 0.536 4.876 4.340 -0.000 0.000 0.277 31 R C -0.349 175.952 176.300 0.002 0.000 0.987 31 R CA -0.668 55.357 56.100 -0.124 0.000 0.901 31 R CB 1.765 31.853 30.300 -0.353 0.000 1.207 31 R HN 0.361 nan 8.270 nan 0.000 0.463 32 T N -0.948 113.703 114.554 0.162 0.000 2.788 32 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 32 T C 0.660 175.491 174.700 0.218 0.000 1.007 32 T CA -0.805 61.390 62.100 0.158 0.000 1.005 32 T CB 0.973 69.923 68.868 0.136 0.000 1.012 32 T HN 0.626 nan 8.240 nan 0.000 0.530 33 A N 0.953 123.853 122.820 0.134 0.000 2.498 33 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 33 A C -0.026 177.642 177.584 0.139 0.000 1.068 33 A CA -0.595 51.522 52.037 0.134 0.000 0.766 33 A CB -0.403 18.650 19.000 0.089 0.000 1.003 33 A HN 0.869 nan 8.150 nan 0.000 0.497 34 L N 1.931 123.260 121.223 0.177 0.000 2.292 34 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 34 L C -0.057 176.880 176.870 0.111 0.000 1.065 34 L CA -0.306 54.614 54.840 0.135 0.000 0.806 34 L CB 1.251 43.458 42.059 0.247 0.000 1.175 34 L HN 0.765 nan 8.230 nan 0.000 0.431 35 D N 5.984 126.428 120.400 0.073 0.000 2.348 35 D HA 0.255 4.895 4.640 -0.000 0.000 0.253 35 D C -1.801 174.570 176.300 0.117 0.000 1.161 35 D CA -1.411 52.637 54.000 0.079 0.000 0.876 35 D CB 1.453 42.282 40.800 0.049 0.000 1.160 35 D HN 0.406 nan 8.370 nan 0.000 0.459 36 P HA -0.180 nan 4.420 nan 0.000 0.216 36 P C 1.354 178.771 177.300 0.195 0.000 1.150 36 P CA 0.575 63.771 63.100 0.160 0.000 0.837 36 P CB 0.176 31.938 31.700 0.103 0.000 0.786 37 V N 0.076 120.090 119.914 0.166 0.000 2.379 37 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 37 V C 2.535 178.745 176.094 0.195 0.000 1.044 37 V CA 1.705 64.099 62.300 0.156 0.000 1.036 37 V CB -1.118 30.797 31.823 0.153 0.000 0.664 37 V HN 0.167 nan 8.190 nan 0.000 0.453 38 E N 0.256 120.548 120.200 0.154 0.000 2.058 38 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 38 E C 2.306 178.960 176.600 0.090 0.000 0.997 38 E CA 1.434 57.902 56.400 0.113 0.000 0.801 38 E CB -0.216 29.513 29.700 0.049 0.000 0.746 38 E HN 0.561 nan 8.360 nan 0.000 0.450 39 A N 0.491 123.397 122.820 0.143 0.000 1.892 39 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 39 A C 2.427 180.067 177.584 0.093 0.000 1.188 39 A CA 1.753 53.913 52.037 0.204 0.000 0.631 39 A CB -0.856 18.292 19.000 0.247 0.000 0.822 39 A HN 0.226 nan 8.150 nan 0.000 0.447 40 V N -0.537 119.394 119.914 0.028 0.000 2.295 40 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 40 V C 2.353 178.307 176.094 -0.234 0.000 1.049 40 V CA 2.559 64.783 62.300 -0.127 0.000 1.024 40 V CB -1.140 30.527 31.823 -0.259 0.000 0.648 40 V HN 0.754 nan 8.190 nan 0.000 0.447 41 H N -0.181 118.842 119.070 -0.078 0.000 2.293 41 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 41 H C 2.424 177.641 175.328 -0.185 0.000 1.082 41 H CA 1.605 57.582 56.048 -0.119 0.000 1.308 41 H CB -0.060 29.631 29.762 -0.118 0.000 1.375 41 H HN 0.166 nan 8.280 nan 0.000 0.495 42 K N 0.652 120.939 120.400 -0.189 0.000 2.032 42 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 42 K C 2.275 178.661 176.600 -0.356 0.000 1.048 42 K CA 1.010 56.981 56.287 -0.527 0.000 0.927 42 K CB -0.547 31.228 32.500 -1.208 0.000 0.712 42 K HN 0.312 nan 8.250 nan 0.000 0.441 43 L N 0.301 121.433 121.223 -0.151 0.000 2.093 43 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 43 L C 2.519 179.387 176.870 -0.004 0.000 1.085 43 L CA 1.054 55.871 54.840 -0.038 0.000 0.755 43 L CB -0.554 41.526 42.059 0.035 0.000 0.904 43 L HN 0.095 nan 8.230 nan 0.000 0.435 44 A N -0.355 122.447 122.820 -0.030 0.000 1.933 44 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 44 A C 2.249 179.837 177.584 0.006 0.000 1.175 44 A CA 1.668 53.702 52.037 -0.005 0.000 0.628 44 A CB -0.422 18.547 19.000 -0.053 0.000 0.814 44 A HN 0.434 nan 8.150 nan 0.000 0.444 45 E N -0.122 120.056 120.200 -0.037 0.000 2.077 45 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 45 E C 1.890 178.483 176.600 -0.011 0.000 0.989 45 E CA 1.415 57.791 56.400 -0.041 0.000 0.800 45 E CB -0.221 29.415 29.700 -0.107 0.000 0.746 45 E HN 0.840 nan 8.360 nan 0.000 0.452 46 I N -3.949 116.618 120.570 -0.005 0.000 3.251 46 I HA 0.204 4.374 4.170 -0.000 0.000 0.277 46 I C 1.256 177.440 176.117 0.112 0.000 1.268 46 I CA 1.056 62.383 61.300 0.045 0.000 1.449 46 I CB 0.376 38.405 38.000 0.048 0.000 1.083 46 I HN 0.190 nan 8.210 nan 0.000 0.464 47 G N 1.189 110.073 108.800 0.141 0.000 2.192 47 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.193 47 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.193 47 G C 0.387 175.480 174.900 0.321 0.000 0.999 47 G CA -0.147 45.079 45.100 0.211 0.000 0.659 47 G HN 0.838 nan 8.290 nan 0.000 0.503 48 A N 0.004 123.033 122.820 0.349 0.000 2.445 48 A HA 0.583 4.903 4.320 -0.000 0.000 0.242 48 A C 0.715 178.516 177.584 0.363 0.000 1.075 48 A CA 0.980 53.300 52.037 0.471 0.000 0.777 48 A CB 0.172 19.471 19.000 0.497 0.000 1.013 48 A HN 1.619 nan 8.150 nan 0.000 0.493 49 Y N 0.671 121.076 120.300 0.175 0.000 2.458 49 Y HA 0.521 5.071 4.550 -0.000 0.000 0.254 49 Y C 0.506 176.448 175.900 0.069 0.000 1.120 49 Y CA -0.280 57.868 58.100 0.079 0.000 1.282 49 Y CB -0.163 38.308 38.460 0.018 0.000 1.109 49 Y HN 0.792 nan 8.280 nan 0.000 0.526 50 G N 0.622 109.279 108.800 -0.238 0.000 2.677 50 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 50 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 50 G C -2.275 172.629 174.900 0.006 0.000 1.435 50 G CA -0.746 44.146 45.100 -0.347 0.000 0.826 50 G HN 0.280 nan 8.290 nan 0.000 0.491 51 I N -0.193 120.405 120.570 0.047 0.000 2.828 51 I HA 0.800 4.970 4.170 -0.000 0.000 0.302 51 I C -0.404 175.853 176.117 0.233 0.000 1.101 51 I CA -0.587 60.822 61.300 0.182 0.000 1.031 51 I CB 2.590 40.728 38.000 0.230 0.000 1.231 51 I HN 0.682 nan 8.210 nan 0.000 0.427 52 T N 5.131 119.832 114.554 0.246 0.000 2.901 52 T HA 0.833 5.183 4.350 -0.000 0.000 0.293 52 T C -1.357 173.632 174.700 0.483 0.000 1.084 52 T CA -0.371 61.889 62.100 0.267 0.000 1.008 52 T CB 1.292 70.239 68.868 0.131 0.000 1.170 52 T HN 0.508 nan 8.240 nan 0.000 0.509 53 F N -0.386 119.754 119.950 0.317 0.000 2.770 53 F HA 0.649 5.176 4.527 -0.000 0.000 0.313 53 F C -1.619 174.281 175.800 0.167 0.000 1.154 53 F CA -1.305 56.947 58.000 0.419 0.000 0.923 53 F CB 0.487 39.616 39.000 0.215 0.000 1.301 53 F HN 0.618 nan 8.300 nan 0.000 0.449 54 H N 1.156 120.414 119.070 0.313 0.000 2.472 54 H HA 0.280 4.836 4.556 -0.000 0.000 0.335 54 H C 0.423 175.907 175.328 0.259 0.000 1.136 54 H CA 0.302 56.383 56.048 0.054 0.000 1.264 54 H CB 1.131 30.889 29.762 -0.006 0.000 1.486 54 H HN 0.672 nan 8.280 nan 0.000 0.517 55 D N 1.043 121.593 120.400 0.250 0.000 2.154 55 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 55 D C 0.691 177.156 176.300 0.275 0.000 1.003 55 D CA 1.607 55.775 54.000 0.281 0.000 0.849 55 D CB -0.299 40.588 40.800 0.146 0.000 0.942 55 D HN 0.535 nan 8.370 nan 0.000 0.446 56 D N 0.253 120.784 120.400 0.219 0.000 2.378 56 D HA -0.066 4.574 4.640 -0.000 0.000 0.222 56 D C 1.190 177.602 176.300 0.186 0.000 0.980 56 D CA 0.561 54.670 54.000 0.182 0.000 0.907 56 D CB -0.128 40.761 40.800 0.149 0.000 0.899 56 D HN 0.343 nan 8.370 nan 0.000 0.527 57 D N -0.079 120.484 120.400 0.271 0.000 2.162 57 D HA -0.059 4.580 4.640 -0.000 0.000 0.205 57 D C 2.068 178.456 176.300 0.147 0.000 0.964 57 D CA 0.212 54.384 54.000 0.287 0.000 0.847 57 D CB 0.012 41.108 40.800 0.494 0.000 0.988 57 D HN 0.169 nan 8.370 nan 0.000 0.480 58 L N 0.504 121.763 121.223 0.061 0.000 2.034 58 L HA 0.039 4.379 4.340 -0.000 0.000 0.203 58 L C 0.423 177.245 176.870 -0.079 0.000 1.074 58 L CA 1.039 55.763 54.840 -0.193 0.000 0.748 58 L CB 0.074 41.756 42.059 -0.628 0.000 0.905 58 L HN -0.258 nan 8.230 nan 0.000 0.439 59 V N 1.591 121.502 119.914 -0.005 0.000 2.347 59 V HA 0.348 4.468 4.120 -0.000 0.000 0.280 59 V C -2.213 173.924 176.094 0.071 0.000 1.021 59 V CA -1.714 60.598 62.300 0.021 0.000 0.847 59 V CB 0.655 32.488 31.823 0.016 0.000 0.990 59 V HN 0.173 nan 8.190 nan 0.000 0.444 60 P HA -0.052 nan 4.420 nan 0.000 0.261 60 P C -0.208 177.176 177.300 0.141 0.000 1.173 60 P CA 0.030 63.200 63.100 0.118 0.000 0.760 60 P CB 0.173 31.928 31.700 0.092 0.000 0.783 61 F N 3.397 123.382 119.950 0.058 0.000 2.623 61 F HA 0.223 4.750 4.527 -0.000 0.000 0.383 61 F C 1.396 177.234 175.800 0.063 0.000 1.077 61 F CA 1.492 59.535 58.000 0.071 0.000 1.268 61 F CB -0.248 38.810 39.000 0.097 0.000 1.053 61 F HN 0.656 nan 8.300 nan 0.000 0.571 62 G N 3.797 112.273 108.800 -0.539 0.000 2.289 62 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.280 62 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.280 62 G C -0.247 174.587 174.900 -0.109 0.000 1.089 62 G CA 0.119 45.017 45.100 -0.337 0.000 0.939 62 G HN 0.842 nan 8.290 nan 0.000 0.499 63 S N 0.081 115.726 115.700 -0.092 0.000 2.541 63 S HA 0.548 5.018 4.470 -0.000 0.000 0.283 63 S C 0.383 174.957 174.600 -0.042 0.000 1.196 63 S CA -0.123 58.057 58.200 -0.033 0.000 1.062 63 S CB 1.242 64.436 63.200 -0.009 0.000 1.009 63 S HN 0.716 nan 8.310 nan 0.000 0.502 64 D N 1.158 121.544 120.400 -0.022 0.000 2.358 64 D HA 0.488 5.127 4.640 -0.000 0.000 0.244 64 D C 1.211 177.505 176.300 -0.010 0.000 1.163 64 D CA -0.392 53.597 54.000 -0.018 0.000 0.945 64 D CB 0.496 41.291 40.800 -0.009 0.000 1.152 64 D HN 0.362 nan 8.370 nan 0.000 0.451 65 A N 0.791 123.608 122.820 -0.006 0.000 1.884 65 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 65 A C 2.487 180.076 177.584 0.008 0.000 1.197 65 A CA 3.433 55.471 52.037 0.003 0.000 0.637 65 A CB -1.893 17.110 19.000 0.006 0.000 0.827 65 A HN 0.766 nan 8.150 nan 0.000 0.450 66 Q N -1.279 118.526 119.800 0.007 0.000 2.014 66 Q HA -0.246 4.094 4.340 -0.000 0.000 0.207 66 Q C 2.244 178.251 176.000 0.012 0.000 0.993 66 Q CA 2.851 58.660 55.803 0.010 0.000 0.850 66 Q CB -2.051 26.692 28.738 0.010 0.000 0.916 66 Q HN 0.739 nan 8.270 nan 0.000 0.417 67 T N 0.086 114.645 114.554 0.009 0.000 2.684 67 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 67 T C 1.992 176.698 174.700 0.011 0.000 1.036 67 T CA 1.449 63.555 62.100 0.011 0.000 1.148 67 T CB -0.329 68.544 68.868 0.010 0.000 0.863 67 T HN 0.656 nan 8.240 nan 0.000 0.436 68 R N 1.124 121.629 120.500 0.007 0.000 2.094 68 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 68 R C 2.036 178.345 176.300 0.015 0.000 1.137 68 R CA 2.182 58.286 56.100 0.007 0.000 0.943 68 R CB -0.412 29.890 30.300 0.005 0.000 0.850 68 R HN 0.278 nan 8.270 nan 0.000 0.433 69 D N -0.744 119.668 120.400 0.020 0.000 2.123 69 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 69 D C 1.744 178.062 176.300 0.030 0.000 0.992 69 D CA 1.577 55.593 54.000 0.027 0.000 0.833 69 D CB -0.624 40.191 40.800 0.025 0.000 0.954 69 D HN 0.554 nan 8.370 nan 0.000 0.455 70 G N 0.962 109.777 108.800 0.025 0.000 2.459 70 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 70 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 70 G C 1.835 176.755 174.900 0.034 0.000 1.183 70 G CA 0.549 45.665 45.100 0.027 0.000 0.776 70 G HN 0.278 nan 8.290 nan 0.000 0.552 71 I N 0.507 121.093 120.570 0.026 0.000 2.179 71 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 71 I C 2.698 178.841 176.117 0.043 0.000 1.088 71 I CA 0.808 62.121 61.300 0.023 0.000 1.357 71 I CB -0.208 37.786 38.000 -0.010 0.000 1.051 71 I HN 0.152 nan 8.210 nan 0.000 0.409 72 I N 0.731 121.322 120.570 0.035 0.000 2.226 72 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 72 I C 2.798 178.993 176.117 0.130 0.000 1.100 72 I CA 1.415 62.760 61.300 0.076 0.000 1.374 72 I CB -0.494 37.541 38.000 0.058 0.000 1.057 72 I HN 0.199 nan 8.210 nan 0.000 0.413 73 A N 0.858 123.727 122.820 0.082 0.000 1.902 73 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 73 A C 2.433 180.058 177.584 0.067 0.000 1.181 73 A CA 1.961 54.037 52.037 0.066 0.000 0.623 73 A CB -1.423 17.603 19.000 0.044 0.000 0.818 73 A HN 0.472 nan 8.150 nan 0.000 0.443 74 G N -1.525 107.322 108.800 0.079 0.000 2.408 74 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 74 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 74 G C 1.442 176.396 174.900 0.090 0.000 1.150 74 G CA 1.078 46.223 45.100 0.075 0.000 0.776 74 G HN 0.472 nan 8.290 nan 0.000 0.542 75 F N 1.797 121.724 119.950 -0.038 0.000 2.134 75 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 75 F C 2.645 178.410 175.800 -0.060 0.000 1.097 75 F CA 1.631 59.590 58.000 -0.069 0.000 1.264 75 F CB -0.038 38.889 39.000 -0.122 0.000 1.001 75 F HN 0.045 nan 8.300 nan 0.000 0.479 76 K N 0.083 120.474 120.400 -0.015 0.000 2.097 76 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 76 K C 2.151 178.670 176.600 -0.135 0.000 1.049 76 K CA 1.343 57.570 56.287 -0.099 0.000 0.933 76 K CB -0.247 32.259 32.500 0.010 0.000 0.717 76 K HN 0.264 nan 8.250 nan 0.000 0.442 77 K N 0.845 121.197 120.400 -0.080 0.000 2.026 77 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 77 K C 2.283 178.820 176.600 -0.105 0.000 1.048 77 K CA 1.251 57.501 56.287 -0.061 0.000 0.929 77 K CB -0.171 32.321 32.500 -0.013 0.000 0.713 77 K HN 0.134 nan 8.250 nan 0.000 0.439 78 A N 1.458 124.184 122.820 -0.158 0.000 1.917 78 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 78 A C 2.114 179.481 177.584 -0.362 0.000 1.182 78 A CA 1.443 53.325 52.037 -0.258 0.000 0.633 78 A CB -0.732 18.083 19.000 -0.308 0.000 0.819 78 A HN 0.220 nan 8.150 nan 0.000 0.448 79 L N -0.792 120.177 121.223 -0.424 0.000 2.012 79 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 79 L C 2.360 179.101 176.870 -0.215 0.000 1.073 79 L CA 1.631 56.252 54.840 -0.366 0.000 0.748 79 L CB -0.784 41.028 42.059 -0.413 0.000 0.891 79 L HN 0.318 nan 8.230 nan 0.000 0.431 80 D N 0.053 120.355 120.400 -0.164 0.000 2.103 80 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 80 D C 2.100 178.355 176.300 -0.074 0.000 0.997 80 D CA 1.410 55.352 54.000 -0.096 0.000 0.833 80 D CB -0.019 40.741 40.800 -0.067 0.000 0.961 80 D HN 0.266 nan 8.370 nan 0.000 0.447 81 E N -0.672 119.488 120.200 -0.068 0.000 2.070 81 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 81 E C 2.032 178.612 176.600 -0.034 0.000 1.004 81 E CA 2.243 58.632 56.400 -0.018 0.000 0.805 81 E CB 0.025 29.756 29.700 0.052 0.000 0.744 81 E HN 0.403 nan 8.360 nan 0.000 0.451 82 T N -4.196 110.294 114.554 -0.107 0.000 3.014 82 T HA 0.158 4.508 4.350 -0.000 0.000 0.263 82 T C 1.583 176.234 174.700 -0.080 0.000 1.078 82 T CA 0.693 62.727 62.100 -0.109 0.000 1.135 82 T CB 0.401 69.134 68.868 -0.226 0.000 0.895 82 T HN 0.332 nan 8.240 nan 0.000 0.480 83 G N 0.802 109.547 108.800 -0.091 0.000 2.141 83 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.231 83 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.231 83 G C -0.258 174.595 174.900 -0.079 0.000 0.984 83 G CA -0.026 45.035 45.100 -0.065 0.000 0.660 83 G HN 0.560 nan 8.290 nan 0.000 0.525 84 L N 1.150 122.301 121.223 -0.120 0.000 2.395 84 L HA 0.771 5.111 4.340 -0.000 0.000 0.269 84 L C 1.036 177.807 176.870 -0.164 0.000 1.133 84 L CA -0.773 53.984 54.840 -0.139 0.000 0.812 84 L CB 1.221 43.197 42.059 -0.138 0.000 1.125 84 L HN 0.417 nan 8.230 nan 0.000 0.452 85 I N -0.470 119.971 120.570 -0.214 0.000 2.982 85 I HA 0.661 4.831 4.170 -0.000 0.000 0.312 85 I C -0.824 175.205 176.117 -0.146 0.000 1.041 85 I CA -0.972 60.217 61.300 -0.186 0.000 1.053 85 I CB 2.093 39.965 38.000 -0.215 0.000 1.248 85 I HN 0.097 nan 8.210 nan 0.000 0.471 86 V N 4.080 123.964 119.914 -0.051 0.000 2.250 86 V HA 0.291 4.411 4.120 -0.000 0.000 0.268 86 V C -1.640 174.451 176.094 -0.004 0.000 1.043 86 V CA -1.014 61.315 62.300 0.048 0.000 0.814 86 V CB 0.583 32.521 31.823 0.191 0.000 1.072 86 V HN 0.724 nan 8.190 nan 0.000 0.451 87 P HA 0.000 nan 4.420 nan 0.000 0.217 87 P C 0.004 177.311 177.300 0.011 0.000 1.151 87 P CA 1.105 64.215 63.100 0.016 0.000 0.828 87 P CB 0.250 32.007 31.700 0.095 0.000 0.788 88 M N -1.427 118.142 119.600 -0.051 0.000 2.575 88 M HA 0.478 4.958 4.480 -0.000 0.000 0.284 88 M C -0.714 175.492 176.300 -0.157 0.000 1.253 88 M CA -1.395 53.816 55.300 -0.149 0.000 0.861 88 M CB 2.145 34.556 32.600 -0.314 0.000 1.733 88 M HN -0.273 nan 8.290 nan 0.000 0.462 89 V N -2.902 116.888 119.914 -0.207 0.000 3.078 89 V HA 1.034 5.154 4.120 -0.000 0.000 0.311 89 V C -0.851 175.090 176.094 -0.255 0.000 1.138 89 V CA -0.372 61.718 62.300 -0.350 0.000 1.007 89 V CB 1.882 33.434 31.823 -0.453 0.000 1.045 89 V HN 1.039 nan 8.190 nan 0.000 0.432 90 T N 0.559 114.917 114.554 -0.327 0.000 2.841 90 T HA 0.750 5.100 4.350 -0.000 0.000 0.296 90 T C -0.779 173.833 174.700 -0.147 0.000 1.166 90 T CA -0.039 61.939 62.100 -0.204 0.000 1.007 90 T CB 2.147 70.854 68.868 -0.269 0.000 1.253 90 T HN 1.150 nan 8.240 nan 0.000 0.511 91 T N 3.076 117.627 114.554 -0.005 0.000 2.841 91 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 91 T C -0.532 174.218 174.700 0.084 0.000 1.000 91 T CA -0.798 61.318 62.100 0.027 0.000 0.977 91 T CB 1.196 70.043 68.868 -0.035 0.000 0.979 91 T HN 0.556 nan 8.240 nan 0.000 0.446 92 N N 2.962 121.641 118.700 -0.034 0.000 2.406 92 N HA 0.188 4.928 4.740 -0.000 0.000 0.251 92 N C -0.385 174.822 175.510 -0.504 0.000 1.069 92 N CA -0.331 52.461 53.050 -0.429 0.000 0.947 92 N CB 0.211 38.315 38.487 -0.638 0.000 1.111 92 N HN 0.601 nan 8.380 nan 0.000 0.497 93 L N 4.535 125.421 121.223 -0.562 0.000 3.218 93 L HA 0.261 4.601 4.340 -0.000 0.000 0.279 93 L C 0.040 176.566 176.870 -0.575 0.000 1.287 93 L CA -0.164 54.085 54.840 -0.985 0.000 1.024 93 L CB -0.257 41.210 42.059 -0.988 0.000 1.409 93 L HN 0.504 nan 8.230 nan 0.000 0.580 94 F N -4.991 114.807 119.950 -0.255 0.000 2.883 94 F HA 0.259 4.786 4.527 -0.000 0.000 0.351 94 F C 1.657 177.477 175.800 0.034 0.000 0.970 94 F CA -0.185 57.740 58.000 -0.125 0.000 1.130 94 F CB -0.235 38.632 39.000 -0.222 0.000 1.015 94 F HN -0.261 nan 8.300 nan 0.000 0.585 95 T N -0.217 114.246 114.554 -0.151 0.000 2.770 95 T HA -0.077 4.273 4.350 -0.000 0.000 0.258 95 T C 0.652 175.333 174.700 -0.032 0.000 1.039 95 T CA 1.204 63.275 62.100 -0.049 0.000 1.143 95 T CB -0.546 68.201 68.868 -0.200 0.000 0.866 95 T HN 0.287 nan 8.240 nan 0.000 0.428 96 H N 2.680 121.675 119.070 -0.124 0.000 2.928 96 H HA 0.028 4.584 4.556 -0.000 0.000 0.338 96 H C -1.854 173.348 175.328 -0.210 0.000 1.047 96 H CA -1.517 54.358 56.048 -0.289 0.000 1.435 96 H CB 1.187 30.634 29.762 -0.526 0.000 1.428 96 H HN -0.022 nan 8.280 nan 0.000 0.590 97 P HA -0.205 nan 4.420 nan 0.000 0.217 97 P C 1.649 178.914 177.300 -0.059 0.000 1.148 97 P CA 0.824 63.800 63.100 -0.207 0.000 0.834 97 P CB 0.186 31.707 31.700 -0.298 0.000 0.783 98 V N -1.647 118.297 119.914 0.051 0.000 2.720 98 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 98 V C 1.184 177.117 176.094 -0.269 0.000 1.082 98 V CA 1.624 63.797 62.300 -0.213 0.000 1.101 98 V CB -1.040 30.492 31.823 -0.484 0.000 0.693 98 V HN -0.042 nan 8.190 nan 0.000 0.479 99 F N 0.936 120.924 119.950 0.064 0.000 2.645 99 F HA 0.235 4.762 4.527 -0.000 0.000 0.300 99 F C 1.962 177.746 175.800 -0.027 0.000 1.115 99 F CA 0.033 58.035 58.000 0.003 0.000 1.355 99 F CB -0.673 38.313 39.000 -0.024 0.000 1.026 99 F HN 0.290 nan 8.300 nan 0.000 0.536 100 K N -0.315 120.143 120.400 0.098 0.000 2.281 100 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 100 K C 0.844 177.461 176.600 0.028 0.000 1.046 100 K CA 2.090 58.403 56.287 0.044 0.000 0.938 100 K CB -0.198 32.306 32.500 0.007 0.000 0.737 100 K HN 0.183 nan 8.250 nan 0.000 0.458 101 D N 0.171 120.595 120.400 0.039 0.000 2.395 101 D HA 0.198 4.838 4.640 -0.000 0.000 0.213 101 D C 0.022 176.322 176.300 -0.001 0.000 1.110 101 D CA 0.639 54.647 54.000 0.014 0.000 0.835 101 D CB 0.915 41.725 40.800 0.017 0.000 0.965 101 D HN 0.480 nan 8.370 nan 0.000 0.505 102 G N -1.940 106.869 108.800 0.015 0.000 2.408 102 G HA2 0.238 4.198 3.960 -0.000 0.000 0.682 102 G HA3 0.238 4.198 3.960 -0.000 0.000 0.682 102 G C 0.480 175.404 174.900 0.039 0.000 1.303 102 G CA -0.366 44.697 45.100 -0.061 0.000 0.966 102 G HN 0.265 nan 8.290 nan 0.000 0.560 103 G N -1.228 107.474 108.800 -0.165 0.000 2.598 103 G HA2 0.439 4.399 3.960 -0.000 0.000 0.225 103 G HA3 0.439 4.399 3.960 -0.000 0.000 0.225 103 G C 1.395 176.274 174.900 -0.036 0.000 1.631 103 G CA 1.105 46.093 45.100 -0.185 0.000 0.821 103 G HN 0.521 nan 8.290 nan 0.000 0.610 104 F N 2.141 121.953 119.950 -0.229 0.000 2.216 104 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 104 F C 2.689 178.367 175.800 -0.202 0.000 1.085 104 F CA 1.392 59.250 58.000 -0.237 0.000 1.326 104 F CB -0.798 37.960 39.000 -0.404 0.000 1.027 104 F HN 0.279 nan 8.300 nan 0.000 0.497 105 T N -3.871 110.647 114.554 -0.059 0.000 3.266 105 T HA 0.238 4.588 4.350 -0.000 0.000 0.278 105 T C 0.466 175.157 174.700 -0.015 0.000 1.010 105 T CA -0.215 61.859 62.100 -0.042 0.000 0.909 105 T CB -0.383 68.430 68.868 -0.091 0.000 1.122 105 T HN 0.010 nan 8.240 nan 0.000 0.536 106 S N 1.163 116.873 115.700 0.017 0.000 2.560 106 S HA 0.128 4.598 4.470 -0.000 0.000 0.284 106 S C 1.377 175.997 174.600 0.033 0.000 1.327 106 S CA -0.422 57.800 58.200 0.036 0.000 1.055 106 S CB 0.207 63.457 63.200 0.082 0.000 0.868 106 S HN 0.436 nan 8.310 nan 0.000 0.506 107 N N 2.484 121.199 118.700 0.025 0.000 2.149 107 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 107 N C 0.231 175.756 175.510 0.025 0.000 1.019 107 N CA 0.835 53.898 53.050 0.022 0.000 0.857 107 N CB -0.360 38.139 38.487 0.019 0.000 0.997 107 N HN 0.694 nan 8.380 nan 0.000 0.426 108 D N 0.668 121.085 120.400 0.028 0.000 2.338 108 D HA -0.008 4.632 4.640 -0.000 0.000 0.255 108 D C 1.110 177.435 176.300 0.042 0.000 1.237 108 D CA -0.037 53.980 54.000 0.027 0.000 0.883 108 D CB 0.729 41.540 40.800 0.018 0.000 1.087 108 D HN 0.093 nan 8.370 nan 0.000 0.485 109 R N 2.357 122.879 120.500 0.036 0.000 2.127 109 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 109 R C 2.063 178.398 176.300 0.057 0.000 1.134 109 R CA 1.830 57.956 56.100 0.043 0.000 0.975 109 R CB 0.042 30.360 30.300 0.031 0.000 0.865 109 R HN 0.469 nan 8.270 nan 0.000 0.447 110 S N -0.774 114.954 115.700 0.046 0.000 2.428 110 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 110 S C 1.919 176.577 174.600 0.097 0.000 1.014 110 S CA 1.099 59.330 58.200 0.052 0.000 0.957 110 S CB -0.081 63.127 63.200 0.013 0.000 0.784 110 S HN 0.156 nan 8.310 nan 0.000 0.499 111 V N 2.588 122.560 119.914 0.098 0.000 2.379 111 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 111 V C 2.906 179.163 176.094 0.272 0.000 1.044 111 V CA 1.803 64.209 62.300 0.177 0.000 1.036 111 V CB -0.801 31.098 31.823 0.128 0.000 0.664 111 V HN 0.487 nan 8.190 nan 0.000 0.453 112 R N 0.262 120.876 120.500 0.190 0.000 2.083 112 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 112 R C 2.506 178.923 176.300 0.195 0.000 1.137 112 R CA 1.600 57.815 56.100 0.192 0.000 0.951 112 R CB -0.471 29.903 30.300 0.123 0.000 0.851 112 R HN 0.476 nan 8.270 nan 0.000 0.434 113 R N -0.239 120.355 120.500 0.157 0.000 2.073 113 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 113 R C 2.267 178.673 176.300 0.177 0.000 1.134 113 R CA 1.689 57.868 56.100 0.132 0.000 0.952 113 R CB -0.520 29.840 30.300 0.100 0.000 0.850 113 R HN 0.259 nan 8.270 nan 0.000 0.433 114 Y N 1.290 121.649 120.300 0.098 0.000 2.181 114 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 114 Y C 2.244 178.261 175.900 0.194 0.000 1.146 114 Y CA 1.152 59.320 58.100 0.113 0.000 1.164 114 Y CB -0.484 38.022 38.460 0.076 0.000 0.982 114 Y HN 0.054 nan 8.280 nan 0.000 0.515 115 A N 0.574 123.499 122.820 0.174 0.000 1.908 115 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 115 A C 2.330 179.974 177.584 0.099 0.000 1.181 115 A CA 2.019 54.093 52.037 0.061 0.000 0.627 115 A CB -1.146 17.904 19.000 0.084 0.000 0.818 115 A HN 0.573 nan 8.150 nan 0.000 0.445 116 I N -1.115 119.578 120.570 0.206 0.000 2.142 116 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 116 I C 2.727 178.862 176.117 0.030 0.000 1.078 116 I CA 1.202 62.599 61.300 0.161 0.000 1.343 116 I CB -0.475 37.550 38.000 0.043 0.000 1.046 116 I HN 0.221 nan 8.210 nan 0.000 0.405 117 R N 1.099 121.586 120.500 -0.022 0.000 2.091 117 R HA -0.189 4.150 4.340 -0.000 0.000 0.238 117 R C 2.183 178.422 176.300 -0.102 0.000 1.136 117 R CA 1.356 57.418 56.100 -0.063 0.000 0.959 117 R CB -0.748 29.534 30.300 -0.030 0.000 0.856 117 R HN 0.403 nan 8.270 nan 0.000 0.437 118 K N 0.500 120.783 120.400 -0.195 0.000 2.097 118 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 118 K C 1.990 178.550 176.600 -0.068 0.000 1.049 118 K CA 1.199 57.374 56.287 -0.187 0.000 0.933 118 K CB 0.137 32.444 32.500 -0.322 0.000 0.717 118 K HN -0.036 nan 8.250 nan 0.000 0.442 119 V N 1.633 121.538 119.914 -0.015 0.000 2.379 119 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 119 V C 2.293 178.434 176.094 0.078 0.000 1.044 119 V CA 1.353 63.693 62.300 0.066 0.000 1.036 119 V CB -0.376 31.566 31.823 0.198 0.000 0.664 119 V HN 0.312 nan 8.190 nan 0.000 0.453 120 L N -0.216 121.020 121.223 0.020 0.000 2.013 120 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 120 L C 2.787 179.687 176.870 0.051 0.000 1.073 120 L CA 2.115 56.921 54.840 -0.057 0.000 0.753 120 L CB -0.632 41.270 42.059 -0.262 0.000 0.890 120 L HN 0.273 nan 8.230 nan 0.000 0.432 121 R N -0.182 120.335 120.500 0.028 0.000 2.096 121 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 121 R C 2.313 178.658 176.300 0.074 0.000 1.127 121 R CA 1.688 57.822 56.100 0.057 0.000 0.968 121 R CB -0.029 30.283 30.300 0.020 0.000 0.861 121 R HN 0.270 nan 8.270 nan 0.000 0.440 122 Q N 0.120 119.957 119.800 0.061 0.000 2.187 122 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 122 Q C 1.911 177.937 176.000 0.044 0.000 0.957 122 Q CA 1.374 57.205 55.803 0.047 0.000 0.857 122 Q CB 0.000 28.749 28.738 0.018 0.000 0.929 122 Q HN 0.307 nan 8.270 nan 0.000 0.453 123 M N 0.173 119.838 119.600 0.108 0.000 2.080 123 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 123 M C 1.226 177.524 176.300 -0.004 0.000 1.068 123 M CA 1.819 57.203 55.300 0.140 0.000 1.109 123 M CB -0.240 32.592 32.600 0.387 0.000 1.342 123 M HN 0.213 nan 8.290 nan 0.000 0.405 124 D N 0.362 120.834 120.400 0.119 0.000 2.092 124 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 124 D C 1.824 178.086 176.300 -0.063 0.000 0.994 124 D CA 1.199 55.220 54.000 0.035 0.000 0.828 124 D CB -0.548 40.376 40.800 0.207 0.000 0.963 124 D HN 0.214 nan 8.370 nan 0.000 0.450 125 L N 1.165 122.397 121.223 0.015 0.000 2.012 125 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 125 L C 2.227 179.105 176.870 0.013 0.000 1.073 125 L CA 2.228 57.096 54.840 0.046 0.000 0.748 125 L CB -1.084 41.040 42.059 0.108 0.000 0.891 125 L HN 0.067 nan 8.230 nan 0.000 0.431 126 G N -1.073 107.701 108.800 -0.043 0.000 2.446 126 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 126 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 126 G C 1.629 176.442 174.900 -0.146 0.000 1.168 126 G CA 1.062 46.114 45.100 -0.081 0.000 0.771 126 G HN 0.671 nan 8.290 nan 0.000 0.551 127 A N 0.620 123.247 122.820 -0.321 0.000 1.892 127 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 127 A C 2.178 179.626 177.584 -0.226 0.000 1.188 127 A CA 2.134 53.889 52.037 -0.470 0.000 0.631 127 A CB -0.535 17.714 19.000 -1.251 0.000 0.822 127 A HN 0.487 nan 8.150 nan 0.000 0.447 128 E N -0.515 119.591 120.200 -0.156 0.000 2.204 128 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 128 E C 1.526 178.126 176.600 -0.000 0.000 0.989 128 E CA 0.639 57.012 56.400 -0.046 0.000 0.824 128 E CB -0.104 29.592 29.700 -0.006 0.000 0.756 128 E HN 0.655 nan 8.360 nan 0.000 0.477 129 L N -0.908 120.327 121.223 0.019 0.000 2.567 129 L HA 0.188 4.528 4.340 -0.000 0.000 0.225 129 L C 1.342 178.227 176.870 0.026 0.000 1.119 129 L CA 0.489 55.369 54.840 0.068 0.000 0.871 129 L CB 0.396 42.562 42.059 0.177 0.000 1.036 129 L HN 0.360 nan 8.230 nan 0.000 0.459 130 G N 0.302 109.093 108.800 -0.016 0.000 2.141 130 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 130 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 130 G C 0.428 175.307 174.900 -0.035 0.000 0.982 130 G CA 0.002 45.084 45.100 -0.028 0.000 0.662 130 G HN 0.466 nan 8.290 nan 0.000 0.527 131 A N -0.470 122.326 122.820 -0.041 0.000 2.498 131 A HA 0.631 4.951 4.320 -0.000 0.000 0.239 131 A C 1.180 178.722 177.584 -0.070 0.000 1.068 131 A CA 1.364 53.371 52.037 -0.050 0.000 0.766 131 A CB 0.309 19.265 19.000 -0.072 0.000 1.003 131 A HN 0.470 nan 8.150 nan 0.000 0.497 132 K N 0.138 120.509 120.400 -0.049 0.000 2.348 132 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 132 K C -0.126 176.420 176.600 -0.090 0.000 1.052 132 K CA 0.940 57.189 56.287 -0.063 0.000 1.004 132 K CB 0.610 33.086 32.500 -0.041 0.000 0.873 132 K HN 0.678 nan 8.250 nan 0.000 0.523 133 T N 0.763 115.282 114.554 -0.058 0.000 2.876 133 T HA 0.434 4.784 4.350 -0.000 0.000 0.289 133 T C -1.486 173.125 174.700 -0.149 0.000 1.014 133 T CA -0.766 61.286 62.100 -0.081 0.000 0.986 133 T CB 2.001 70.948 68.868 0.133 0.000 1.021 133 T HN -0.109 nan 8.240 nan 0.000 0.458 134 L N 3.585 124.705 121.223 -0.172 0.000 2.276 134 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 134 L C -0.820 176.095 176.870 0.075 0.000 1.024 134 L CA -0.447 54.360 54.840 -0.055 0.000 0.826 134 L CB 0.772 42.847 42.059 0.026 0.000 1.211 134 L HN 0.473 nan 8.230 nan 0.000 0.422 135 V N 6.459 126.394 119.914 0.035 0.000 2.509 135 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 135 V C -0.190 176.011 176.094 0.178 0.000 1.047 135 V CA -0.381 61.978 62.300 0.099 0.000 0.952 135 V CB 1.500 33.337 31.823 0.024 0.000 0.988 135 V HN 0.579 nan 8.190 nan 0.000 0.469 136 L N 4.800 126.183 121.223 0.266 0.000 2.372 136 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 136 L C -1.082 175.986 176.870 0.330 0.000 0.988 136 L CA -0.024 54.992 54.840 0.292 0.000 0.833 136 L CB 1.541 43.836 42.059 0.394 0.000 1.236 136 L HN 0.743 nan 8.230 nan 0.000 0.410 137 W N 3.641 124.992 121.300 0.085 0.000 2.296 137 W HA 0.648 5.308 4.660 -0.000 0.000 0.316 137 W C 0.504 177.023 176.519 -0.001 0.000 1.022 137 W CA -1.402 55.975 57.345 0.052 0.000 1.324 137 W CB 1.723 31.187 29.460 0.007 0.000 1.227 137 W HN 0.551 nan 8.180 nan 0.000 0.409 138 G N 3.821 112.394 108.800 -0.379 0.000 3.458 138 G HA2 0.277 4.237 3.960 -0.000 0.000 0.256 138 G HA3 0.277 4.237 3.960 -0.000 0.000 0.256 138 G C 1.004 175.357 174.900 -0.912 0.000 0.938 138 G CA 0.061 44.837 45.100 -0.540 0.000 1.890 138 G HN 0.848 nan 8.290 nan 0.000 0.639 139 G N 1.296 109.065 108.800 -1.718 0.000 2.450 139 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 139 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 139 G C 1.660 176.099 174.900 -0.769 0.000 1.130 139 G CA 0.209 44.183 45.100 -1.876 0.000 0.760 139 G HN 0.447 nan 8.290 nan 0.000 0.557 140 R N 0.408 120.590 120.500 -0.531 0.000 2.432 140 R HA 0.144 4.484 4.340 -0.000 0.000 0.260 140 R C -0.356 175.803 176.300 -0.235 0.000 0.935 140 R CA -0.042 55.893 56.100 -0.275 0.000 1.080 140 R CB 0.451 30.666 30.300 -0.141 0.000 1.155 140 R HN 0.283 nan 8.270 nan 0.000 0.531 141 E N 1.383 121.408 120.200 -0.291 0.000 2.052 141 E HA 0.454 4.803 4.350 -0.000 0.000 0.283 141 E C 0.672 177.180 176.600 -0.153 0.000 1.071 141 E CA -0.102 56.167 56.400 -0.219 0.000 0.851 141 E CB 1.183 30.729 29.700 -0.257 0.000 1.066 141 E HN 0.354 nan 8.360 nan 0.000 0.396 142 G N 0.971 109.704 108.800 -0.112 0.000 2.441 142 G HA2 0.530 4.490 3.960 -0.000 0.000 0.222 142 G HA3 0.530 4.490 3.960 -0.000 0.000 0.222 142 G C -1.487 173.366 174.900 -0.078 0.000 1.254 142 G CA 0.016 45.060 45.100 -0.093 0.000 0.959 142 G HN 0.726 nan 8.290 nan 0.000 0.474 143 A N -1.861 120.904 122.820 -0.092 0.000 2.566 143 A HA 0.771 5.091 4.320 -0.000 0.000 0.290 143 A C -0.301 177.176 177.584 -0.178 0.000 1.071 143 A CA 0.500 52.478 52.037 -0.097 0.000 0.658 143 A CB 1.018 19.986 19.000 -0.053 0.000 1.285 143 A HN 0.647 nan 8.150 nan 0.000 0.427 144 E N -0.893 119.122 120.200 -0.308 0.000 2.413 144 E HA 0.279 4.629 4.350 -0.000 0.000 0.203 144 E C -1.176 174.918 176.600 -0.844 0.000 0.957 144 E CA 0.982 57.005 56.400 -0.628 0.000 0.950 144 E CB 0.394 29.553 29.700 -0.901 0.000 0.957 144 E HN 0.503 nan 8.360 nan 0.000 0.497 145 Y N 0.097 120.390 120.300 -0.011 0.000 2.373 145 Y HA 0.278 4.828 4.550 -0.000 0.000 0.336 145 Y C 0.580 176.476 175.900 -0.008 0.000 0.979 145 Y CA -1.392 56.703 58.100 -0.008 0.000 1.080 145 Y CB 1.576 40.032 38.460 -0.007 0.000 1.190 145 Y HN -0.227 nan 8.280 nan 0.000 0.446 146 D N 0.649 121.119 120.400 0.118 0.000 2.123 146 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 146 D C 1.834 178.174 176.300 0.067 0.000 0.992 146 D CA 2.227 56.266 54.000 0.065 0.000 0.833 146 D CB -0.127 40.703 40.800 0.050 0.000 0.954 146 D HN 0.573 nan 8.370 nan 0.000 0.455 147 S N -0.094 115.655 115.700 0.081 0.000 2.561 147 S HA 0.149 4.619 4.470 -0.000 0.000 0.225 147 S C 1.838 176.470 174.600 0.054 0.000 0.977 147 S CA 0.551 58.783 58.200 0.053 0.000 0.926 147 S CB 0.153 63.374 63.200 0.035 0.000 0.769 147 S HN 0.236 nan 8.310 nan 0.000 0.533 148 A N 0.353 123.222 122.820 0.082 0.000 2.169 148 A HA 0.391 4.711 4.320 -0.000 0.000 0.212 148 A C 0.843 178.454 177.584 0.045 0.000 1.153 148 A CA 0.360 52.440 52.037 0.073 0.000 0.756 148 A CB -0.078 18.998 19.000 0.126 0.000 0.813 148 A HN 0.345 nan 8.150 nan 0.000 0.471 149 K N 0.859 121.280 120.400 0.035 0.000 2.565 149 K HA 0.221 4.541 4.320 -0.000 0.000 0.249 149 K C -1.818 174.794 176.600 0.020 0.000 0.958 149 K CA -0.550 55.750 56.287 0.021 0.000 0.806 149 K CB 1.118 33.623 32.500 0.008 0.000 1.194 149 K HN 0.068 nan 8.250 nan 0.000 0.434 150 D N 5.093 125.505 120.400 0.020 0.000 2.374 150 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 150 D C 0.746 177.060 176.300 0.023 0.000 1.229 150 D CA -0.006 54.007 54.000 0.021 0.000 0.895 150 D CB 1.032 41.845 40.800 0.021 0.000 1.046 150 D HN 0.347 nan 8.370 nan 0.000 0.498 151 V N 3.742 123.669 119.914 0.022 0.000 2.287 151 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 151 V C 2.574 178.690 176.094 0.037 0.000 1.053 151 V CA 1.843 64.158 62.300 0.024 0.000 1.027 151 V CB -0.621 31.213 31.823 0.019 0.000 0.646 151 V HN 0.578 nan 8.190 nan 0.000 0.447 152 S N -0.413 115.310 115.700 0.038 0.000 2.359 152 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 152 S C 2.148 176.778 174.600 0.050 0.000 1.035 152 S CA 1.796 60.023 58.200 0.045 0.000 1.018 152 S CB -0.401 62.820 63.200 0.034 0.000 0.876 152 S HN 0.642 nan 8.310 nan 0.000 0.448 153 A N 1.165 124.010 122.820 0.041 0.000 1.902 153 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 153 A C 2.429 180.046 177.584 0.054 0.000 1.181 153 A CA 1.913 53.974 52.037 0.041 0.000 0.623 153 A CB -1.306 17.712 19.000 0.030 0.000 0.818 153 A HN 0.727 nan 8.150 nan 0.000 0.443 154 A N -0.312 122.540 122.820 0.054 0.000 1.933 154 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 154 A C 2.145 179.804 177.584 0.124 0.000 1.175 154 A CA 1.455 53.531 52.037 0.064 0.000 0.628 154 A CB -0.553 18.469 19.000 0.037 0.000 0.814 154 A HN 0.477 nan 8.150 nan 0.000 0.444 155 L N -0.681 120.617 121.223 0.125 0.000 2.093 155 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 155 L C 1.974 178.993 176.870 0.249 0.000 1.085 155 L CA 1.180 56.138 54.840 0.197 0.000 0.755 155 L CB -0.606 41.550 42.059 0.161 0.000 0.904 155 L HN 0.280 nan 8.230 nan 0.000 0.435 156 D N -0.077 120.409 120.400 0.143 0.000 2.117 156 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 156 D C 2.372 178.727 176.300 0.092 0.000 0.987 156 D CA 0.934 54.991 54.000 0.095 0.000 0.829 156 D CB -0.038 40.794 40.800 0.052 0.000 0.961 156 D HN 0.131 nan 8.370 nan 0.000 0.460 157 R N -0.266 120.293 120.500 0.099 0.000 2.115 157 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 157 R C 2.148 178.511 176.300 0.105 0.000 1.100 157 R CA 0.346 56.487 56.100 0.069 0.000 0.980 157 R CB -0.773 29.558 30.300 0.051 0.000 0.875 157 R HN 0.312 nan 8.270 nan 0.000 0.445 158 Y N 2.051 122.384 120.300 0.056 0.000 2.163 158 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 158 Y C 2.598 178.559 175.900 0.103 0.000 1.136 158 Y CA 1.367 59.523 58.100 0.093 0.000 1.147 158 Y CB -0.373 38.102 38.460 0.025 0.000 0.987 158 Y HN -0.050 nan 8.280 nan 0.000 0.509 159 R N 0.482 121.194 120.500 0.352 0.000 2.073 159 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 159 R C 2.335 178.597 176.300 -0.062 0.000 1.134 159 R CA 1.969 58.104 56.100 0.058 0.000 0.952 159 R CB -0.490 29.784 30.300 -0.044 0.000 0.850 159 R HN 0.480 nan 8.270 nan 0.000 0.433 160 E N -0.256 119.924 120.200 -0.033 0.000 2.085 160 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 160 E C 1.725 178.241 176.600 -0.140 0.000 0.994 160 E CA 1.369 57.724 56.400 -0.075 0.000 0.801 160 E CB -0.130 29.542 29.700 -0.046 0.000 0.743 160 E HN 0.515 nan 8.360 nan 0.000 0.453 161 A N 1.010 123.696 122.820 -0.224 0.000 1.897 161 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 161 A C 2.226 179.580 177.584 -0.383 0.000 1.181 161 A CA 0.982 52.739 52.037 -0.467 0.000 0.620 161 A CB -0.564 17.784 19.000 -1.086 0.000 0.821 161 A HN 0.294 nan 8.150 nan 0.000 0.443 162 L N -0.337 120.736 121.223 -0.250 0.000 2.046 162 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 162 L C 2.311 179.094 176.870 -0.145 0.000 1.077 162 L CA 1.237 55.980 54.840 -0.162 0.000 0.747 162 L CB -0.804 41.154 42.059 -0.169 0.000 0.896 162 L HN 0.338 nan 8.230 nan 0.000 0.432 163 N N 0.508 119.107 118.700 -0.168 0.000 2.094 163 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 163 N C 1.861 177.345 175.510 -0.043 0.000 1.023 163 N CA 1.295 54.285 53.050 -0.101 0.000 0.857 163 N CB -0.389 38.031 38.487 -0.111 0.000 1.013 163 N HN 0.288 nan 8.380 nan 0.000 0.426 164 L N 0.644 121.827 121.223 -0.065 0.000 2.027 164 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 164 L C 1.942 178.823 176.870 0.018 0.000 1.074 164 L CA 0.971 55.793 54.840 -0.030 0.000 0.745 164 L CB -0.203 41.817 42.059 -0.065 0.000 0.898 164 L HN 0.115 nan 8.230 nan 0.000 0.433 165 L N -0.235 120.977 121.223 -0.018 0.000 2.046 165 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 165 L C 2.867 179.811 176.870 0.124 0.000 1.077 165 L CA 1.177 56.062 54.840 0.075 0.000 0.747 165 L CB -1.073 41.006 42.059 0.032 0.000 0.896 165 L HN 0.357 nan 8.230 nan 0.000 0.432 166 A N -0.251 122.535 122.820 -0.057 0.000 1.902 166 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 166 A C 2.234 179.912 177.584 0.156 0.000 1.181 166 A CA 1.873 53.936 52.037 0.044 0.000 0.623 166 A CB -0.546 18.501 19.000 0.078 0.000 0.818 166 A HN 0.396 nan 8.150 nan 0.000 0.443 167 Q N -1.101 118.767 119.800 0.113 0.000 2.030 167 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 167 Q C 1.896 177.964 176.000 0.113 0.000 0.986 167 Q CA 2.567 58.427 55.803 0.095 0.000 0.843 167 Q CB -0.751 28.031 28.738 0.074 0.000 0.904 167 Q HN 0.709 nan 8.270 nan 0.000 0.420 168 Y N 0.113 120.426 120.300 0.022 0.000 2.145 168 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 168 Y C 2.605 178.466 175.900 -0.064 0.000 1.145 168 Y CA 2.086 60.180 58.100 -0.010 0.000 1.148 168 Y CB -0.847 37.633 38.460 0.033 0.000 0.981 168 Y HN 0.270 nan 8.280 nan 0.000 0.507 169 S N -0.273 115.493 115.700 0.110 0.000 2.356 169 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 169 S C 1.990 176.523 174.600 -0.110 0.000 1.032 169 S CA 1.574 59.792 58.200 0.030 0.000 1.005 169 S CB -0.431 63.003 63.200 0.390 0.000 0.867 169 S HN 0.569 nan 8.310 nan 0.000 0.449 170 E N 1.149 121.345 120.200 -0.007 0.000 2.077 170 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 170 E C 1.815 178.352 176.600 -0.105 0.000 0.989 170 E CA 1.320 57.704 56.400 -0.027 0.000 0.800 170 E CB -0.599 29.114 29.700 0.022 0.000 0.746 170 E HN 0.598 nan 8.360 nan 0.000 0.452 171 D N 0.068 120.380 120.400 -0.147 0.000 2.117 171 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 171 D C 1.815 177.942 176.300 -0.289 0.000 0.982 171 D CA 0.695 54.592 54.000 -0.173 0.000 0.828 171 D CB -0.077 40.644 40.800 -0.131 0.000 0.967 171 D HN 0.013 nan 8.370 nan 0.000 0.464 172 R N -0.053 120.122 120.500 -0.543 0.000 2.276 172 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 172 R C 1.089 177.121 176.300 -0.446 0.000 1.017 172 R CA 0.683 56.362 56.100 -0.702 0.000 1.010 172 R CB -0.312 29.061 30.300 -1.546 0.000 0.900 172 R HN 0.199 nan 8.270 nan 0.000 0.469 173 G N 1.283 109.897 108.800 -0.311 0.000 2.225 173 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 173 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 173 G C 0.231 175.140 174.900 0.015 0.000 1.060 173 G CA 0.131 45.164 45.100 -0.112 0.000 0.833 173 G HN 0.254 nan 8.290 nan 0.000 0.498 174 Y N -0.216 120.035 120.300 -0.082 0.000 2.373 174 Y HA 0.237 4.787 4.550 -0.000 0.000 0.293 174 Y C 2.535 178.392 175.900 -0.072 0.000 1.129 174 Y CA 0.833 58.890 58.100 -0.071 0.000 1.226 174 Y CB -0.411 38.011 38.460 -0.064 0.000 1.000 174 Y HN 1.297 nan 8.280 nan 0.000 0.549 175 G N 0.658 109.511 108.800 0.089 0.000 2.221 175 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.265 175 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.265 175 G C -0.052 174.812 174.900 -0.060 0.000 1.041 175 G CA 0.182 45.286 45.100 0.006 0.000 0.807 175 G HN 0.270 nan 8.290 nan 0.000 0.502 176 L N -0.683 120.479 121.223 -0.101 0.000 2.399 176 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 176 L C 1.263 177.831 176.870 -0.504 0.000 1.114 176 L CA -0.755 53.881 54.840 -0.339 0.000 0.804 176 L CB 0.861 42.628 42.059 -0.487 0.000 1.146 176 L HN 0.166 nan 8.230 nan 0.000 0.451 177 R N 1.096 121.281 120.500 -0.526 0.000 2.787 177 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 177 R C -1.549 174.425 176.300 -0.542 0.000 0.993 177 R CA -0.710 55.187 56.100 -0.338 0.000 0.993 177 R CB 1.777 31.962 30.300 -0.192 0.000 1.155 177 R HN 0.260 nan 8.270 nan 0.000 0.486 178 F N -0.003 119.953 119.950 0.010 0.000 2.540 178 F HA 0.566 5.093 4.527 -0.000 0.000 0.317 178 F C -0.171 175.785 175.800 0.259 0.000 1.104 178 F CA -0.922 57.111 58.000 0.055 0.000 0.913 178 F CB 2.192 41.095 39.000 -0.162 0.000 1.170 178 F HN 0.464 nan 8.300 nan 0.000 0.450 179 A N 4.019 127.097 122.820 0.429 0.000 2.311 179 A HA 0.774 5.094 4.320 -0.000 0.000 0.306 179 A C -1.035 176.736 177.584 0.313 0.000 1.189 179 A CA -0.586 51.655 52.037 0.340 0.000 0.791 179 A CB 0.452 19.674 19.000 0.370 0.000 1.172 179 A HN 0.551 nan 8.150 nan 0.000 0.481 180 I N 1.764 122.499 120.570 0.276 0.000 2.395 180 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 180 I C 0.596 176.847 176.117 0.224 0.000 1.023 180 I CA -0.139 61.316 61.300 0.258 0.000 1.350 180 I CB 1.072 39.187 38.000 0.192 0.000 1.409 180 I HN 0.815 nan 8.210 nan 0.000 0.507 181 E N 8.516 128.882 120.200 0.276 0.000 2.081 181 E HA 0.410 4.760 4.350 -0.000 0.000 0.276 181 E C -2.447 174.371 176.600 0.363 0.000 0.950 181 E CA -1.765 54.813 56.400 0.297 0.000 0.776 181 E CB 1.282 31.172 29.700 0.318 0.000 1.094 181 E HN 0.289 nan 8.360 nan 0.000 0.402 182 P HA 0.275 nan 4.420 nan 0.000 0.281 182 P C -1.368 176.129 177.300 0.328 0.000 1.249 182 P CA -0.537 62.709 63.100 0.244 0.000 0.810 182 P CB 1.094 32.898 31.700 0.174 0.000 1.008 183 K N 2.297 122.807 120.400 0.184 0.000 2.557 183 K HA 0.312 4.632 4.320 -0.000 0.000 0.257 183 K C -2.361 174.221 176.600 -0.029 0.000 0.933 183 K CA -1.699 54.590 56.287 0.002 0.000 0.820 183 K CB 2.389 34.810 32.500 -0.131 0.000 1.330 183 K HN 0.083 nan 8.250 nan 0.000 0.432 184 P HA -0.079 nan 4.420 nan 0.000 0.219 184 P C -0.697 176.563 177.300 -0.067 0.000 1.154 184 P CA 0.921 63.984 63.100 -0.062 0.000 0.826 184 P CB 0.108 31.786 31.700 -0.037 0.000 0.795 185 N N -1.346 117.316 118.700 -0.065 0.000 3.116 185 N HA 0.098 4.838 4.740 -0.000 0.000 0.244 185 N C -1.400 174.089 175.510 -0.035 0.000 1.485 185 N CA -0.533 52.486 53.050 -0.052 0.000 0.884 185 N CB 1.375 39.840 38.487 -0.038 0.000 1.415 185 N HN -0.114 nan 8.380 nan 0.000 0.524 186 E N -0.079 120.111 120.200 -0.018 0.000 7.319 186 E HA -0.092 4.258 4.350 -0.000 0.000 0.251 186 E C -2.130 174.506 176.600 0.060 0.000 0.944 186 E CA -0.098 56.312 56.400 0.016 0.000 1.530 186 E CB 0.139 29.861 29.700 0.036 0.000 0.918 186 E HN 0.585 nan 8.360 nan 0.000 0.271 187 P HA -0.047 nan 4.420 nan 0.000 0.231 187 P C 0.032 177.305 177.300 -0.044 0.000 1.168 187 P CA 0.572 63.671 63.100 -0.001 0.000 0.779 187 P CB 0.324 32.030 31.700 0.010 0.000 0.844 188 R N -0.059 120.395 120.500 -0.077 0.000 2.500 188 R HA 0.331 4.671 4.340 -0.000 0.000 0.275 188 R C 1.950 178.194 176.300 -0.093 0.000 1.051 188 R CA 0.075 56.117 56.100 -0.097 0.000 1.088 188 R CB -0.798 29.431 30.300 -0.118 0.000 1.063 188 R HN -0.012 nan 8.270 nan 0.000 0.511 189 G N 1.011 109.738 108.800 -0.121 0.000 2.513 189 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 189 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 189 G C -0.050 174.792 174.900 -0.096 0.000 1.160 189 G CA 0.995 46.022 45.100 -0.122 0.000 0.767 189 G HN 0.533 nan 8.290 nan 0.000 0.571 190 D N -0.673 119.666 120.400 -0.102 0.000 2.936 190 D HA 0.409 5.048 4.640 -0.000 0.000 0.238 190 D C -0.673 175.569 176.300 -0.097 0.000 1.248 190 D CA -0.404 53.542 54.000 -0.089 0.000 0.903 190 D CB 2.265 43.016 40.800 -0.081 0.000 1.544 190 D HN 0.039 nan 8.370 nan 0.000 0.543 191 I N 1.851 122.362 120.570 -0.099 0.000 2.488 191 I HA 0.259 4.429 4.170 -0.000 0.000 0.299 191 I C 0.503 176.557 176.117 -0.104 0.000 0.984 191 I CA -0.763 60.472 61.300 -0.109 0.000 1.250 191 I CB 1.375 39.314 38.000 -0.102 0.000 1.389 191 I HN 0.126 nan 8.210 nan 0.000 0.488 192 L N 6.207 127.376 121.223 -0.089 0.000 2.417 192 L HA 0.246 4.586 4.340 -0.000 0.000 0.268 192 L C 0.191 177.001 176.870 -0.099 0.000 1.158 192 L CA -0.556 54.235 54.840 -0.082 0.000 0.819 192 L CB 0.322 42.363 42.059 -0.031 0.000 1.112 192 L HN 0.541 nan 8.230 nan 0.000 0.458 193 L N 2.209 123.347 121.223 -0.141 0.000 3.468 193 L HA -0.153 4.187 4.340 -0.000 0.000 0.537 193 L C -1.657 175.154 176.870 -0.098 0.000 1.321 193 L CA -0.510 54.263 54.840 -0.113 0.000 0.899 193 L CB -1.213 40.740 42.059 -0.177 0.000 1.635 193 L HN 0.584 nan 8.230 nan 0.000 0.856 194 P HA -0.088 nan 4.420 nan 0.000 0.223 194 P C 0.803 178.068 177.300 -0.059 0.000 1.151 194 P CA 1.867 64.846 63.100 -0.202 0.000 0.787 194 P CB 0.198 31.705 31.700 -0.322 0.000 0.788 195 T N -6.120 108.461 114.554 0.045 0.000 2.865 195 T HA 0.674 5.024 4.350 -0.000 0.000 0.294 195 T C 1.167 175.993 174.700 0.209 0.000 1.119 195 T CA -0.165 62.049 62.100 0.191 0.000 1.007 195 T CB 1.426 70.452 68.868 0.264 0.000 1.225 195 T HN -0.109 nan 8.240 nan 0.000 0.515 196 A N 0.908 123.830 122.820 0.170 0.000 1.917 196 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 196 A C 2.334 179.976 177.584 0.096 0.000 1.182 196 A CA 2.548 54.658 52.037 0.122 0.000 0.633 196 A CB -1.765 17.289 19.000 0.089 0.000 0.819 196 A HN 1.281 nan 8.150 nan 0.000 0.448 197 G N -1.027 107.834 108.800 0.102 0.000 2.433 197 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 197 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 197 G C 1.326 176.216 174.900 -0.018 0.000 1.186 197 G CA 1.324 46.435 45.100 0.018 0.000 0.779 197 G HN 0.700 nan 8.290 nan 0.000 0.543 198 H N 0.862 119.943 119.070 0.018 0.000 2.387 198 H HA 0.139 4.695 4.556 -0.000 0.000 0.299 198 H C 2.780 178.117 175.328 0.015 0.000 1.099 198 H CA 1.354 57.409 56.048 0.011 0.000 1.315 198 H CB -0.288 29.473 29.762 -0.002 0.000 1.380 198 H HN 0.421 nan 8.280 nan 0.000 0.513 199 A N 0.504 123.409 122.820 0.142 0.000 1.929 199 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 199 A C 2.323 179.953 177.584 0.076 0.000 1.176 199 A CA 1.189 53.284 52.037 0.096 0.000 0.628 199 A CB -0.551 18.499 19.000 0.083 0.000 0.816 199 A HN 0.337 nan 8.150 nan 0.000 0.444 200 I N -0.167 120.404 120.570 0.002 0.000 2.252 200 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 200 I C 2.948 178.996 176.117 -0.115 0.000 1.102 200 I CA 0.946 62.184 61.300 -0.103 0.000 1.385 200 I CB -0.319 37.543 38.000 -0.230 0.000 1.064 200 I HN 0.330 nan 8.210 nan 0.000 0.414 201 A N 0.843 123.619 122.820 -0.074 0.000 1.908 201 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 201 A C 2.260 179.834 177.584 -0.018 0.000 1.181 201 A CA 1.711 53.713 52.037 -0.058 0.000 0.627 201 A CB -1.030 17.946 19.000 -0.041 0.000 0.818 201 A HN 0.478 nan 8.150 nan 0.000 0.445 202 F N 0.441 120.319 119.950 -0.121 0.000 2.102 202 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 202 F C 2.236 177.918 175.800 -0.197 0.000 1.105 202 F CA 1.905 59.813 58.000 -0.152 0.000 1.239 202 F CB -0.468 38.427 39.000 -0.176 0.000 0.991 202 F HN 0.016 nan 8.300 nan 0.000 0.474 203 V N 0.705 120.435 119.914 -0.307 0.000 2.392 203 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 203 V C 2.251 178.137 176.094 -0.348 0.000 1.059 203 V CA 2.378 64.453 62.300 -0.376 0.000 1.051 203 V CB -0.693 31.066 31.823 -0.107 0.000 0.658 203 V HN 0.467 nan 8.190 nan 0.000 0.455 204 Q N -0.787 118.866 119.800 -0.246 0.000 2.364 204 Q HA -0.152 4.188 4.340 -0.000 0.000 0.209 204 Q C 1.727 177.596 176.000 -0.218 0.000 0.977 204 Q CA 0.955 56.651 55.803 -0.179 0.000 0.885 204 Q CB -0.012 28.647 28.738 -0.131 0.000 0.941 204 Q HN 0.625 nan 8.270 nan 0.000 0.464 205 E N -0.041 119.961 120.200 -0.331 0.000 2.474 205 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 205 E C 0.294 176.669 176.600 -0.376 0.000 1.039 205 E CA 0.083 56.296 56.400 -0.312 0.000 0.881 205 E CB 0.422 29.936 29.700 -0.310 0.000 0.970 205 E HN 0.356 nan 8.360 nan 0.000 0.486 206 L N 1.031 121.969 121.223 -0.476 0.000 2.466 206 L HA 0.097 4.437 4.340 -0.000 0.000 0.257 206 L C 1.976 178.693 176.870 -0.256 0.000 1.189 206 L CA -0.025 54.523 54.840 -0.488 0.000 0.813 206 L CB 0.551 42.130 42.059 -0.802 0.000 1.118 206 L HN 0.016 nan 8.230 nan 0.000 0.471 207 E N 0.900 120.985 120.200 -0.192 0.000 2.106 207 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 207 E C 0.341 176.936 176.600 -0.009 0.000 0.984 207 E CA 1.014 57.365 56.400 -0.082 0.000 0.806 207 E CB 0.338 30.000 29.700 -0.063 0.000 0.750 207 E HN 0.472 nan 8.360 nan 0.000 0.458 208 R N 0.510 121.051 120.500 0.069 0.000 2.651 208 R HA 0.194 4.534 4.340 -0.000 0.000 0.282 208 R C -2.067 174.401 176.300 0.279 0.000 1.565 208 R CA -1.344 54.849 56.100 0.156 0.000 1.661 208 R CB 1.258 31.671 30.300 0.188 0.000 1.189 208 R HN 0.150 nan 8.270 nan 0.000 0.621 209 P HA -0.253 nan 4.420 nan 0.000 0.218 209 P C 0.884 178.341 177.300 0.262 0.000 1.148 209 P CA 1.345 64.549 63.100 0.173 0.000 0.822 209 P CB 0.380 32.090 31.700 0.016 0.000 0.784 210 E N 0.682 121.005 120.200 0.204 0.000 2.265 210 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 210 E C 1.916 178.684 176.600 0.280 0.000 0.996 210 E CA 0.891 57.414 56.400 0.206 0.000 0.832 210 E CB -1.373 28.403 29.700 0.128 0.000 0.756 210 E HN 0.347 nan 8.360 nan 0.000 0.491 211 L N -0.600 120.798 121.223 0.291 0.000 2.509 211 L HA 0.189 4.529 4.340 -0.000 0.000 0.222 211 L C 0.314 177.278 176.870 0.156 0.000 1.123 211 L CA 0.115 55.062 54.840 0.179 0.000 0.856 211 L CB -0.065 42.025 42.059 0.052 0.000 0.985 211 L HN -0.087 nan 8.230 nan 0.000 0.456 212 F N -0.595 119.573 119.950 0.363 0.000 2.480 212 F HA 0.667 5.194 4.527 -0.000 0.000 0.329 212 F C 0.731 176.308 175.800 -0.371 0.000 1.091 212 F CA -0.713 57.394 58.000 0.178 0.000 0.972 212 F CB 1.633 40.665 39.000 0.052 0.000 1.150 212 F HN -0.226 nan 8.300 nan 0.000 0.467 213 G N 1.270 109.682 108.800 -0.647 0.000 2.911 213 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 213 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 213 G C -1.479 173.202 174.900 -0.365 0.000 1.283 213 G CA -0.861 43.513 45.100 -1.211 0.000 0.805 213 G HN 0.761 nan 8.290 nan 0.000 0.548 214 I N -2.792 117.636 120.570 -0.236 0.000 3.002 214 I HA 0.772 4.942 4.170 -0.000 0.000 0.310 214 I C -1.342 174.840 176.117 0.108 0.000 1.087 214 I CA -1.236 60.070 61.300 0.011 0.000 1.017 214 I CB 2.683 40.698 38.000 0.024 0.000 1.226 214 I HN 0.347 nan 8.210 nan 0.000 0.443 215 N N 3.896 122.686 118.700 0.150 0.000 2.804 215 N HA 0.483 5.223 4.740 -0.000 0.000 0.251 215 N C -2.809 172.776 175.510 0.125 0.000 1.250 215 N CA -1.979 51.170 53.050 0.166 0.000 0.820 215 N CB 1.123 39.718 38.487 0.180 0.000 1.156 215 N HN 0.406 nan 8.380 nan 0.000 0.512 216 P HA 0.166 nan 4.420 nan 0.000 0.275 216 P C -0.808 176.585 177.300 0.155 0.000 1.228 216 P CA -0.041 63.164 63.100 0.175 0.000 0.786 216 P CB 1.286 33.098 31.700 0.187 0.000 0.927 217 E N 0.480 120.686 120.200 0.010 0.000 2.210 217 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 217 E C 0.581 176.859 176.600 -0.538 0.000 0.883 217 E CA -0.527 55.683 56.400 -0.317 0.000 0.761 217 E CB 1.097 30.273 29.700 -0.873 0.000 1.156 217 E HN 0.260 nan 8.360 nan 0.000 0.412 218 T N 2.716 116.661 114.554 -1.014 0.000 2.597 218 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 218 T C 1.590 175.908 174.700 -0.637 0.000 1.053 218 T CA 1.685 62.875 62.100 -1.518 0.000 1.165 218 T CB -0.482 67.892 68.868 -0.824 0.000 0.863 218 T HN 0.736 nan 8.240 nan 0.000 0.427 219 G N 0.531 109.120 108.800 -0.353 0.000 2.422 219 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 219 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 219 G C 1.230 176.141 174.900 0.018 0.000 1.146 219 G CA 0.848 45.862 45.100 -0.145 0.000 0.769 219 G HN 0.671 nan 8.290 nan 0.000 0.547 220 H N 0.143 119.138 119.070 -0.126 0.000 2.321 220 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 220 H C 2.549 177.881 175.328 0.006 0.000 1.087 220 H CA 1.008 57.029 56.048 -0.044 0.000 1.319 220 H CB 0.280 30.038 29.762 -0.006 0.000 1.379 220 H HN 0.279 nan 8.280 nan 0.000 0.501 221 E N 1.074 121.379 120.200 0.175 0.000 2.107 221 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 221 E C 2.133 178.798 176.600 0.108 0.000 0.982 221 E CA 0.741 57.251 56.400 0.184 0.000 0.809 221 E CB -0.160 29.742 29.700 0.338 0.000 0.756 221 E HN 0.638 nan 8.360 nan 0.000 0.459 222 Q N -0.059 119.771 119.800 0.050 0.000 2.291 222 Q HA 0.028 4.368 4.340 -0.000 0.000 0.205 222 Q C 2.093 178.098 176.000 0.008 0.000 0.970 222 Q CA 0.672 56.485 55.803 0.017 0.000 0.876 222 Q CB -0.171 28.544 28.738 -0.037 0.000 0.935 222 Q HN 0.267 nan 8.270 nan 0.000 0.455 223 M N -0.346 119.260 119.600 0.010 0.000 2.358 223 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 223 M C 1.313 177.621 176.300 0.013 0.000 1.064 223 M CA 1.082 56.382 55.300 -0.001 0.000 1.093 223 M CB 0.287 32.881 32.600 -0.011 0.000 1.401 223 M HN -0.056 nan 8.290 nan 0.000 0.440 224 S N -0.334 115.384 115.700 0.029 0.000 2.554 224 S HA 0.115 4.585 4.470 -0.000 0.000 0.226 224 S C 0.431 175.053 174.600 0.037 0.000 0.980 224 S CA -0.169 58.050 58.200 0.032 0.000 0.939 224 S CB 0.018 63.244 63.200 0.043 0.000 0.832 224 S HN 0.535 nan 8.310 nan 0.000 0.486 225 N N 1.166 119.887 118.700 0.035 0.000 2.741 225 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 225 N C -0.553 174.984 175.510 0.044 0.000 1.115 225 N CA 0.376 53.446 53.050 0.034 0.000 0.724 225 N CB -1.914 36.590 38.487 0.027 0.000 1.090 225 N HN 0.425 nan 8.380 nan 0.000 0.558 226 L N -0.134 121.127 121.223 0.063 0.000 2.439 226 L HA 0.297 4.637 4.340 -0.000 0.000 0.259 226 L C 1.150 178.074 176.870 0.089 0.000 1.129 226 L CA -0.714 54.170 54.840 0.073 0.000 0.803 226 L CB 0.491 42.605 42.059 0.092 0.000 1.161 226 L HN 0.171 nan 8.230 nan 0.000 0.462 227 N N 0.965 119.708 118.700 0.071 0.000 2.402 227 N HA -0.028 4.712 4.740 -0.000 0.000 0.252 227 N C 0.499 176.077 175.510 0.113 0.000 1.118 227 N CA 0.118 53.212 53.050 0.073 0.000 0.945 227 N CB 0.476 38.976 38.487 0.021 0.000 1.147 227 N HN 0.484 nan 8.380 nan 0.000 0.495 228 F N 3.733 123.687 119.950 0.007 0.000 2.046 228 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 228 F C 2.087 177.890 175.800 0.005 0.000 1.123 228 F CA 1.691 59.700 58.000 0.014 0.000 1.199 228 F CB -0.646 38.370 39.000 0.027 0.000 0.972 228 F HN 0.429 nan 8.300 nan 0.000 0.474 229 T N 0.393 114.934 114.554 -0.021 0.000 2.653 229 T HA -0.313 4.037 4.350 -0.000 0.000 0.268 229 T C 1.865 176.467 174.700 -0.163 0.000 1.035 229 T CA 2.047 64.070 62.100 -0.128 0.000 1.154 229 T CB -0.519 68.326 68.868 -0.038 0.000 0.862 229 T HN 0.435 nan 8.240 nan 0.000 0.441 230 Q N 0.147 119.885 119.800 -0.104 0.000 2.124 230 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 230 Q C 2.792 178.724 176.000 -0.113 0.000 0.977 230 Q CA 1.302 57.045 55.803 -0.100 0.000 0.850 230 Q CB -0.410 28.284 28.738 -0.073 0.000 0.901 230 Q HN 0.633 nan 8.270 nan 0.000 0.429 231 G N 0.824 109.545 108.800 -0.132 0.000 2.403 231 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 231 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 231 G C 1.379 176.174 174.900 -0.174 0.000 1.154 231 G CA 0.237 45.269 45.100 -0.114 0.000 0.784 231 G HN 0.145 nan 8.290 nan 0.000 0.538 232 I N 1.911 122.275 120.570 -0.342 0.000 2.315 232 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 232 I C 3.182 179.203 176.117 -0.160 0.000 1.117 232 I CA 0.944 62.042 61.300 -0.338 0.000 1.404 232 I CB -1.204 36.471 38.000 -0.541 0.000 1.071 232 I HN 0.244 nan 8.210 nan 0.000 0.419 233 A N 0.215 122.955 122.820 -0.133 0.000 1.902 233 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 233 A C 2.361 179.946 177.584 0.002 0.000 1.181 233 A CA 1.932 53.931 52.037 -0.063 0.000 0.623 233 A CB -0.732 18.220 19.000 -0.081 0.000 0.818 233 A HN 0.536 nan 8.150 nan 0.000 0.443 234 Q N -0.593 119.205 119.800 -0.004 0.000 2.079 234 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 234 Q C 2.160 178.299 176.000 0.233 0.000 0.974 234 Q CA 1.542 57.394 55.803 0.081 0.000 0.840 234 Q CB -0.364 28.409 28.738 0.059 0.000 0.898 234 Q HN 0.582 nan 8.270 nan 0.000 0.430 235 A N 0.771 123.685 122.820 0.157 0.000 1.902 235 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 235 A C 2.034 179.714 177.584 0.159 0.000 1.181 235 A CA 1.269 53.405 52.037 0.164 0.000 0.623 235 A CB -0.685 18.335 19.000 0.032 0.000 0.818 235 A HN 0.466 nan 8.150 nan 0.000 0.443 236 L N -2.811 118.478 121.223 0.109 0.000 2.109 236 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 236 L C 2.450 179.405 176.870 0.141 0.000 1.086 236 L CA 1.218 56.123 54.840 0.108 0.000 0.760 236 L CB -0.420 41.684 42.059 0.074 0.000 0.910 236 L HN 0.743 nan 8.230 nan 0.000 0.437 237 W N 0.696 121.966 121.300 -0.050 0.000 2.342 237 W HA -0.230 4.430 4.660 -0.000 0.000 0.297 237 W C 2.358 178.797 176.519 -0.133 0.000 1.213 237 W CA 1.828 59.103 57.345 -0.117 0.000 1.251 237 W CB -0.255 29.086 29.460 -0.198 0.000 1.136 237 W HN 0.197 nan 8.180 nan 0.000 0.526 238 H N -0.306 118.786 119.070 0.037 0.000 2.535 238 H HA 0.069 4.625 4.556 -0.000 0.000 0.273 238 H C 0.788 176.072 175.328 -0.074 0.000 0.983 238 H CA 1.308 57.296 56.048 -0.100 0.000 1.238 238 H CB -0.029 29.749 29.762 0.028 0.000 1.412 238 H HN -0.105 nan 8.280 nan 0.000 0.562 239 K N 0.018 120.475 120.400 0.094 0.000 3.167 239 K HA -0.169 4.151 4.320 -0.000 0.000 0.272 239 K C -0.126 176.599 176.600 0.208 0.000 1.137 239 K CA 0.268 56.629 56.287 0.122 0.000 0.800 239 K CB -0.593 31.950 32.500 0.072 0.000 1.253 239 K HN 0.175 nan 8.250 nan 0.000 0.497 240 K N 0.300 120.791 120.400 0.152 0.000 2.438 240 K HA 0.148 4.468 4.320 -0.000 0.000 0.205 240 K C 0.039 176.645 176.600 0.010 0.000 1.033 240 K CA -0.299 55.982 56.287 -0.010 0.000 1.089 240 K CB 0.442 32.887 32.500 -0.092 0.000 0.857 240 K HN 0.136 nan 8.250 nan 0.000 0.522 241 L N 2.138 123.470 121.223 0.183 0.000 2.404 241 L HA 0.178 4.518 4.340 -0.000 0.000 0.277 241 L C 0.454 177.579 176.870 0.424 0.000 1.184 241 L CA 0.089 55.024 54.840 0.159 0.000 1.013 241 L CB -0.307 41.751 42.059 -0.001 0.000 1.318 241 L HN -0.088 nan 8.230 nan 0.000 0.435 242 F N 2.174 122.185 119.950 0.102 0.000 2.270 242 F HA 0.149 4.676 4.527 -0.000 0.000 0.295 242 F C 1.320 177.084 175.800 -0.060 0.000 1.087 242 F CA 0.199 58.246 58.000 0.078 0.000 1.365 242 F CB -0.283 38.810 39.000 0.156 0.000 1.056 242 F HN 0.459 nan 8.300 nan 0.000 0.506 243 H N -2.075 117.195 119.070 0.334 0.000 2.990 243 H HA 0.491 5.047 4.556 -0.000 0.000 0.336 243 H C -1.068 174.295 175.328 0.057 0.000 1.306 243 H CA -0.839 55.351 56.048 0.236 0.000 1.118 243 H CB 2.609 32.480 29.762 0.181 0.000 1.856 243 H HN -0.167 nan 8.280 nan 0.000 0.538 244 I N 1.326 121.983 120.570 0.145 0.000 2.692 244 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 244 I C -1.390 174.723 176.117 -0.006 0.000 1.200 244 I CA -0.574 60.730 61.300 0.007 0.000 1.036 244 I CB 2.173 40.060 38.000 -0.187 0.000 1.258 244 I HN 0.406 nan 8.210 nan 0.000 0.421 245 D N 7.797 128.183 120.400 -0.023 0.000 2.303 245 D HA 0.516 5.156 4.640 -0.000 0.000 0.236 245 D C -0.823 175.389 176.300 -0.146 0.000 1.068 245 D CA 0.067 54.007 54.000 -0.100 0.000 0.830 245 D CB 2.005 42.734 40.800 -0.118 0.000 1.109 245 D HN 0.328 nan 8.370 nan 0.000 0.496 246 L N 3.430 124.539 121.223 -0.190 0.000 2.307 246 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 246 L C 0.277 177.208 176.870 0.102 0.000 1.023 246 L CA -0.731 54.027 54.840 -0.136 0.000 0.810 246 L CB 1.122 42.907 42.059 -0.456 0.000 1.231 246 L HN 0.427 nan 8.230 nan 0.000 0.423 247 N N 1.534 120.337 118.700 0.171 0.000 3.387 247 N HA 0.537 5.277 4.740 -0.000 0.000 0.294 247 N C -1.065 174.485 175.510 0.067 0.000 1.519 247 N CA -0.539 52.603 53.050 0.153 0.000 0.875 247 N CB 1.223 39.753 38.487 0.072 0.000 1.657 247 N HN 0.500 nan 8.380 nan 0.000 0.527 248 G N -1.481 107.298 108.800 -0.036 0.000 2.519 248 G HA2 0.598 4.558 3.960 -0.000 0.000 0.307 248 G HA3 0.598 4.558 3.960 -0.000 0.000 0.307 248 G C -1.637 173.140 174.900 -0.205 0.000 1.266 248 G CA -0.301 44.712 45.100 -0.145 0.000 0.970 248 G HN 0.717 nan 8.290 nan 0.000 0.481 249 Q N -0.641 118.982 119.800 -0.296 0.000 2.426 249 Q HA 0.376 4.716 4.340 -0.000 0.000 0.278 249 Q C -1.576 174.195 176.000 -0.382 0.000 1.007 249 Q CA -0.722 54.903 55.803 -0.297 0.000 0.850 249 Q CB 1.436 30.059 28.738 -0.192 0.000 1.427 249 Q HN 0.603 nan 8.270 nan 0.000 0.391 250 H N 2.660 121.659 119.070 -0.118 0.000 2.410 250 H HA 0.467 5.023 4.556 -0.000 0.000 0.232 250 H C 0.553 175.834 175.328 -0.077 0.000 1.535 250 H CA 0.532 56.529 56.048 -0.086 0.000 1.310 250 H CB 0.428 30.145 29.762 -0.075 0.000 1.518 250 H HN 0.931 nan 8.280 nan 0.000 0.545 251 G N 3.109 111.915 108.800 0.010 0.000 2.641 251 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 251 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 251 G C -2.341 172.553 174.900 -0.010 0.000 1.315 251 G CA -1.015 44.089 45.100 0.006 0.000 0.907 251 G HN 0.334 nan 8.290 nan 0.000 0.572 252 P HA 0.302 nan 4.420 nan 0.000 0.267 252 P C -0.094 177.218 177.300 0.020 0.000 1.328 252 P CA 0.733 63.839 63.100 0.009 0.000 0.990 252 P CB -0.139 31.573 31.700 0.020 0.000 1.168 253 K N 1.781 122.186 120.400 0.008 0.000 2.544 253 K HA 0.490 4.810 4.320 -0.000 0.000 0.282 253 K C -0.170 176.458 176.600 0.045 0.000 1.020 253 K CA -1.082 55.244 56.287 0.065 0.000 0.830 253 K CB 0.234 32.784 32.500 0.083 0.000 1.521 253 K HN 0.070 nan 8.250 nan 0.000 0.376 254 F N 0.427 120.397 119.950 0.033 0.000 2.586 254 F HA 0.161 4.688 4.527 -0.000 0.000 0.335 254 F C 0.337 176.147 175.800 0.017 0.000 1.210 254 F CA -0.470 57.549 58.000 0.032 0.000 1.359 254 F CB 0.080 39.115 39.000 0.059 0.000 1.142 254 F HN 0.420 nan 8.300 nan 0.000 0.606 255 D N 1.900 122.300 120.400 -0.001 0.000 2.389 255 D HA -0.055 4.585 4.640 -0.000 0.000 0.263 255 D C 0.449 176.616 176.300 -0.222 0.000 1.255 255 D CA 0.483 54.424 54.000 -0.099 0.000 0.914 255 D CB 0.752 41.556 40.800 0.006 0.000 1.116 255 D HN 0.705 nan 8.370 nan 0.000 0.502 256 Q N 1.568 121.157 119.800 -0.351 0.000 2.297 256 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 256 Q C -0.126 175.783 176.000 -0.151 0.000 0.931 256 Q CA -0.015 55.601 55.803 -0.311 0.000 0.885 256 Q CB 0.545 29.073 28.738 -0.350 0.000 0.991 256 Q HN 0.508 nan 8.270 nan 0.000 0.498 257 D N 0.847 121.166 120.400 -0.135 0.000 2.699 257 D HA -0.160 4.480 4.640 -0.000 0.000 0.239 257 D C -0.683 175.615 176.300 -0.004 0.000 1.136 257 D CA 0.718 54.663 54.000 -0.092 0.000 0.668 257 D CB -1.322 39.359 40.800 -0.197 0.000 1.060 257 D HN 0.244 nan 8.370 nan 0.000 0.429 258 L N -0.840 120.386 121.223 0.003 0.000 2.468 258 L HA 0.333 4.673 4.340 -0.000 0.000 0.254 258 L C 1.405 178.302 176.870 0.045 0.000 1.171 258 L CA -0.981 53.892 54.840 0.054 0.000 0.809 258 L CB 0.432 42.500 42.059 0.014 0.000 1.155 258 L HN -0.222 nan 8.230 nan 0.000 0.473 259 V N 0.721 120.566 119.914 -0.115 0.000 2.901 259 V HA -0.155 3.965 4.120 -0.000 0.000 0.307 259 V C 0.200 176.127 176.094 -0.278 0.000 1.084 259 V CA 0.023 62.066 62.300 -0.428 0.000 1.184 259 V CB 0.237 31.499 31.823 -0.934 0.000 0.941 259 V HN 0.407 nan 8.190 nan 0.000 0.493 260 F N 3.589 123.364 119.950 -0.292 0.000 2.608 260 F HA 0.466 4.993 4.527 -0.000 0.000 0.380 260 F C 1.225 176.973 175.800 -0.088 0.000 1.083 260 F CA 0.774 58.720 58.000 -0.091 0.000 1.266 260 F CB 0.201 39.275 39.000 0.123 0.000 1.076 260 F HN 0.810 nan 8.300 nan 0.000 0.574 261 G N 4.306 112.629 108.800 -0.795 0.000 2.176 261 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 261 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 261 G C 0.871 175.703 174.900 -0.113 0.000 0.979 261 G CA 0.444 45.207 45.100 -0.562 0.000 0.641 261 G HN 0.878 nan 8.290 nan 0.000 0.530 262 H N -0.003 118.920 119.070 -0.245 0.000 2.553 262 H HA 0.292 4.848 4.556 -0.000 0.000 0.265 262 H C 2.255 177.463 175.328 -0.199 0.000 0.964 262 H CA 0.322 56.280 56.048 -0.150 0.000 1.156 262 H CB 0.582 30.296 29.762 -0.081 0.000 1.411 262 H HN 0.464 nan 8.280 nan 0.000 0.558 263 G N 0.203 108.871 108.800 -0.222 0.000 2.606 263 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.213 263 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.213 263 G C -0.097 174.645 174.900 -0.262 0.000 2.020 263 G CA -0.147 44.624 45.100 -0.549 0.000 0.814 263 G HN 0.122 nan 8.290 nan 0.000 0.685 264 D N 0.939 121.221 120.400 -0.195 0.000 2.468 264 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 264 D C 1.341 177.580 176.300 -0.102 0.000 1.155 264 D CA -0.538 53.408 54.000 -0.091 0.000 0.924 264 D CB 1.227 41.993 40.800 -0.057 0.000 1.029 264 D HN -0.005 nan 8.370 nan 0.000 0.515 265 L N 4.668 125.840 121.223 -0.085 0.000 2.046 265 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 265 L C 1.965 178.810 176.870 -0.042 0.000 1.077 265 L CA 1.594 56.377 54.840 -0.095 0.000 0.747 265 L CB -0.333 41.674 42.059 -0.086 0.000 0.896 265 L HN 0.492 nan 8.230 nan 0.000 0.432 266 L N -0.509 120.707 121.223 -0.013 0.000 2.046 266 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 266 L C 2.417 179.336 176.870 0.081 0.000 1.077 266 L CA 1.696 56.562 54.840 0.043 0.000 0.747 266 L CB -0.747 41.326 42.059 0.022 0.000 0.896 266 L HN 0.466 nan 8.230 nan 0.000 0.432 267 N N -0.005 118.720 118.700 0.042 0.000 2.396 267 N HA -0.108 4.632 4.740 -0.000 0.000 0.180 267 N C 1.754 177.318 175.510 0.090 0.000 1.028 267 N CA 1.002 54.090 53.050 0.064 0.000 0.893 267 N CB 0.282 38.813 38.487 0.072 0.000 0.967 267 N HN 0.305 nan 8.380 nan 0.000 0.440 268 A N 0.299 123.129 122.820 0.017 0.000 1.968 268 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 268 A C 1.863 179.515 177.584 0.113 0.000 1.169 268 A CA 0.508 52.531 52.037 -0.023 0.000 0.638 268 A CB -0.717 17.973 19.000 -0.518 0.000 0.812 268 A HN 0.395 nan 8.150 nan 0.000 0.446 269 F N 2.101 122.010 119.950 -0.069 0.000 2.084 269 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 269 F C 2.730 178.498 175.800 -0.054 0.000 1.111 269 F CA 1.996 59.952 58.000 -0.072 0.000 1.224 269 F CB -0.668 38.266 39.000 -0.110 0.000 0.991 269 F HN 0.296 nan 8.300 nan 0.000 0.471 270 S N 0.448 116.025 115.700 -0.205 0.000 2.399 270 S HA -0.206 4.264 4.470 -0.000 0.000 0.231 270 S C 2.044 176.548 174.600 -0.160 0.000 1.022 270 S CA 1.274 59.304 58.200 -0.284 0.000 0.983 270 S CB -1.167 61.950 63.200 -0.139 0.000 0.803 270 S HN 0.479 nan 8.310 nan 0.000 0.480 271 L N 1.621 122.830 121.223 -0.024 0.000 2.044 271 L HA 0.113 4.453 4.340 -0.000 0.000 0.205 271 L C 2.441 179.313 176.870 0.003 0.000 1.075 271 L CA 1.402 56.269 54.840 0.045 0.000 0.747 271 L CB -0.591 41.615 42.059 0.244 0.000 0.903 271 L HN 0.211 nan 8.230 nan 0.000 0.435 272 V N 0.133 120.033 119.914 -0.023 0.000 2.407 272 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 272 V C 2.340 178.362 176.094 -0.121 0.000 1.055 272 V CA 1.897 64.115 62.300 -0.137 0.000 1.049 272 V CB -0.863 30.805 31.823 -0.258 0.000 0.662 272 V HN 0.578 nan 8.190 nan 0.000 0.455 273 D N 0.149 120.425 120.400 -0.206 0.000 2.104 273 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 273 D C 2.001 178.249 176.300 -0.088 0.000 0.994 273 D CA 1.638 55.521 54.000 -0.194 0.000 0.830 273 D CB -0.181 40.395 40.800 -0.373 0.000 0.959 273 D HN 0.324 nan 8.370 nan 0.000 0.452 274 L N -0.049 121.125 121.223 -0.082 0.000 2.046 274 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 274 L C 2.262 179.131 176.870 -0.002 0.000 1.077 274 L CA 1.373 56.188 54.840 -0.042 0.000 0.747 274 L CB -0.322 41.701 42.059 -0.059 0.000 0.896 274 L HN 0.155 nan 8.230 nan 0.000 0.432 275 L N -0.901 120.334 121.223 0.020 0.000 2.093 275 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 275 L C 2.427 179.358 176.870 0.102 0.000 1.085 275 L CA 0.918 55.813 54.840 0.093 0.000 0.755 275 L CB -0.554 41.598 42.059 0.155 0.000 0.904 275 L HN 0.322 nan 8.230 nan 0.000 0.435 276 E N -0.677 119.566 120.200 0.072 0.000 2.251 276 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 276 E C 0.424 177.044 176.600 0.034 0.000 0.964 276 E CA 0.273 56.712 56.400 0.065 0.000 0.868 276 E CB 0.019 29.765 29.700 0.077 0.000 0.828 276 E HN 0.358 nan 8.360 nan 0.000 0.481 277 N N 1.927 120.638 118.700 0.018 0.000 3.322 277 N HA 0.179 4.919 4.740 -0.000 0.000 0.290 277 N C 0.139 175.654 175.510 0.009 0.000 1.297 277 N CA 0.088 53.144 53.050 0.010 0.000 1.167 277 N CB 0.743 39.234 38.487 0.006 0.000 1.434 277 N HN 0.004 nan 8.380 nan 0.000 0.526 278 G N 0.946 109.754 108.800 0.014 0.000 2.557 278 G HA2 0.355 4.315 3.960 -0.000 0.000 0.292 278 G HA3 0.355 4.315 3.960 -0.000 0.000 0.292 278 G C -2.449 172.456 174.900 0.008 0.000 1.237 278 G CA -1.024 44.086 45.100 0.016 0.000 0.978 278 G HN 0.100 nan 8.290 nan 0.000 0.498 279 P HA 0.290 nan 4.420 nan 0.000 0.271 279 P C -0.009 177.291 177.300 0.000 0.000 1.216 279 P CA 1.331 64.435 63.100 0.006 0.000 0.776 279 P CB 0.597 32.303 31.700 0.010 0.000 0.881 280 D N 0.400 120.799 120.400 -0.002 0.000 2.809 280 D HA -0.104 4.536 4.640 -0.000 0.000 0.234 280 D C 1.102 177.398 176.300 -0.007 0.000 1.111 280 D CA 1.551 55.547 54.000 -0.005 0.000 0.726 280 D CB -2.329 38.466 40.800 -0.007 0.000 1.089 280 D HN 0.848 nan 8.370 nan 0.000 0.436 281 G N -1.426 107.371 108.800 -0.005 0.000 2.623 281 G HA2 0.083 4.043 3.960 -0.000 0.000 0.241 281 G HA3 0.083 4.043 3.960 -0.000 0.000 0.241 281 G C 1.280 176.178 174.900 -0.002 0.000 1.114 281 G CA 1.939 47.037 45.100 -0.004 0.000 0.682 281 G HN 2.513 nan 8.290 nan 0.000 0.524 282 A N 2.244 125.060 122.820 -0.006 0.000 2.406 282 A HA 0.620 4.940 4.320 -0.000 0.000 0.243 282 A C -1.356 176.227 177.584 -0.003 0.000 1.082 282 A CA -0.226 51.805 52.037 -0.010 0.000 0.786 282 A CB 0.165 19.153 19.000 -0.020 0.000 1.029 282 A HN 0.349 nan 8.150 nan 0.000 0.495 283 P HA 0.122 nan 4.420 nan 0.000 0.267 283 P C 0.400 177.712 177.300 0.019 0.000 1.200 283 P CA 0.676 63.784 63.100 0.013 0.000 0.772 283 P CB 0.772 32.470 31.700 -0.004 0.000 0.855 284 A N 2.372 125.226 122.820 0.055 0.000 2.123 284 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 284 A C 0.431 178.094 177.584 0.131 0.000 1.152 284 A CA 1.010 53.090 52.037 0.071 0.000 0.728 284 A CB -0.680 18.361 19.000 0.068 0.000 0.814 284 A HN 0.622 nan 8.150 nan 0.000 0.464 285 Y N 0.468 120.751 120.300 -0.028 0.000 2.406 285 Y HA 0.440 4.990 4.550 -0.000 0.000 0.340 285 Y C -0.482 175.373 175.900 -0.075 0.000 0.975 285 Y CA -1.381 56.692 58.100 -0.045 0.000 1.056 285 Y CB 1.510 39.950 38.460 -0.033 0.000 1.210 285 Y HN 0.253 nan 8.280 nan 0.000 0.448 286 D N 2.696 122.647 120.400 -0.747 0.000 2.501 286 D HA 0.223 4.863 4.640 -0.000 0.000 0.224 286 D C 0.506 176.316 176.300 -0.816 0.000 1.202 286 D CA 0.011 53.627 54.000 -0.641 0.000 0.829 286 D CB 0.457 41.050 40.800 -0.345 0.000 1.023 286 D HN 0.710 nan 8.370 nan 0.000 0.499 287 G N 1.329 109.245 108.800 -1.472 0.000 2.537 287 G HA2 0.467 4.427 3.960 -0.000 0.000 0.297 287 G HA3 0.467 4.427 3.960 -0.000 0.000 0.297 287 G C -2.688 171.933 174.900 -0.466 0.000 1.310 287 G CA -1.230 43.374 45.100 -0.828 0.000 1.027 287 G HN -0.046 nan 8.290 nan 0.000 0.505 288 P HA 0.284 nan 4.420 nan 0.000 0.271 288 P C -0.713 176.604 177.300 0.029 0.000 1.216 288 P CA -0.353 62.755 63.100 0.014 0.000 0.776 288 P CB 0.739 32.599 31.700 0.266 0.000 0.881 289 R N 2.113 122.510 120.500 -0.171 0.000 2.369 289 R HA 0.302 4.642 4.340 -0.000 0.000 0.310 289 R C -0.010 175.959 176.300 -0.551 0.000 1.141 289 R CA -0.320 55.580 56.100 -0.334 0.000 1.116 289 R CB -0.874 29.121 30.300 -0.508 0.000 1.135 289 R HN 0.399 nan 8.270 nan 0.000 0.529 290 N N 1.728 120.163 118.700 -0.442 0.000 2.455 290 N HA 0.239 4.979 4.740 -0.000 0.000 0.280 290 N C -1.196 173.909 175.510 -0.675 0.000 1.055 290 N CA -0.339 52.434 53.050 -0.462 0.000 0.961 290 N CB 0.508 38.915 38.487 -0.133 0.000 1.121 290 N HN 0.166 nan 8.380 nan 0.000 0.476 291 F N 1.695 121.425 119.950 -0.367 0.000 2.390 291 F HA 0.215 4.742 4.527 -0.000 0.000 0.361 291 F C 0.444 176.201 175.800 -0.072 0.000 1.124 291 F CA -0.748 57.061 58.000 -0.318 0.000 1.149 291 F CB 0.847 39.466 39.000 -0.636 0.000 1.160 291 F HN 0.397 nan 8.300 nan 0.000 0.501 292 D N 4.667 125.156 120.400 0.148 0.000 2.485 292 D HA 0.153 4.793 4.640 -0.000 0.000 0.256 292 D C -0.984 175.427 176.300 0.185 0.000 1.141 292 D CA -0.142 53.944 54.000 0.143 0.000 0.942 292 D CB -0.053 40.821 40.800 0.122 0.000 1.003 292 D HN 0.363 nan 8.370 nan 0.000 0.507 293 Y N -0.348 119.962 120.300 0.016 0.000 2.790 293 Y HA 0.740 5.290 4.550 -0.000 0.000 0.323 293 Y C -1.360 174.506 175.900 -0.058 0.000 1.230 293 Y CA -1.323 56.762 58.100 -0.024 0.000 1.121 293 Y CB 1.173 39.635 38.460 0.004 0.000 1.328 293 Y HN -0.156 nan 8.280 nan 0.000 0.514 294 K N 1.604 121.582 120.400 -0.703 0.000 2.513 294 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 294 K C -3.107 173.316 176.600 -0.296 0.000 0.939 294 K CA -2.040 53.830 56.287 -0.695 0.000 0.793 294 K CB 2.370 34.417 32.500 -0.755 0.000 1.241 294 K HN 0.387 nan 8.250 nan 0.000 0.431 295 P HA 0.069 nan 4.420 nan 0.000 0.271 295 P C -0.787 176.638 177.300 0.207 0.000 1.226 295 P CA -0.178 62.972 63.100 0.085 0.000 0.765 295 P CB 0.826 32.515 31.700 -0.019 0.000 0.835 296 S N 2.721 118.535 115.700 0.190 0.000 2.558 296 S HA -0.050 4.420 4.470 -0.000 0.000 0.287 296 S C 1.589 176.307 174.600 0.196 0.000 1.321 296 S CA -0.267 58.070 58.200 0.229 0.000 1.048 296 S CB 0.253 63.553 63.200 0.167 0.000 0.844 296 S HN 0.494 nan 8.310 nan 0.000 0.512 297 R N 1.239 121.870 120.500 0.219 0.000 2.200 297 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 297 R C 2.031 178.328 176.300 -0.005 0.000 1.127 297 R CA 1.778 57.907 56.100 0.048 0.000 0.989 297 R CB -0.669 29.670 30.300 0.064 0.000 0.869 297 R HN 0.864 nan 8.270 nan 0.000 0.459 298 T N -1.696 112.876 114.554 0.030 0.000 3.160 298 T HA 0.038 4.388 4.350 -0.000 0.000 0.257 298 T C 0.111 174.806 174.700 -0.008 0.000 1.147 298 T CA 0.154 62.260 62.100 0.010 0.000 1.064 298 T CB -0.015 68.871 68.868 0.031 0.000 0.949 298 T HN 0.079 nan 8.240 nan 0.000 0.526 299 E N 2.806 122.992 120.200 -0.023 0.000 2.222 299 E HA 0.440 4.790 4.350 -0.000 0.000 0.272 299 E C -0.464 176.067 176.600 -0.114 0.000 0.982 299 E CA -0.680 55.692 56.400 -0.048 0.000 0.842 299 E CB 1.304 30.983 29.700 -0.035 0.000 1.144 299 E HN 0.593 nan 8.360 nan 0.000 0.397 300 D N -0.534 119.810 120.400 -0.093 0.000 2.564 300 D HA 0.053 4.693 4.640 -0.000 0.000 0.273 300 D C 0.739 176.941 176.300 -0.163 0.000 1.192 300 D CA -0.530 53.402 54.000 -0.114 0.000 1.080 300 D CB -0.043 40.755 40.800 -0.003 0.000 1.160 300 D HN 0.271 nan 8.370 nan 0.000 0.607 301 Y N -0.242 120.062 120.300 0.006 0.000 2.315 301 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 301 Y C 1.703 177.641 175.900 0.063 0.000 1.154 301 Y CA 1.543 59.650 58.100 0.012 0.000 1.229 301 Y CB -0.237 38.302 38.460 0.133 0.000 0.980 301 Y HN 0.341 nan 8.280 nan 0.000 0.540 302 D N -1.231 119.291 120.400 0.204 0.000 2.117 302 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 302 D C 2.419 178.788 176.300 0.115 0.000 0.982 302 D CA 1.412 55.534 54.000 0.203 0.000 0.828 302 D CB -0.718 40.171 40.800 0.148 0.000 0.967 302 D HN 0.389 nan 8.370 nan 0.000 0.464 303 G N 0.582 109.401 108.800 0.032 0.000 2.422 303 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 303 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 303 G C 1.845 176.709 174.900 -0.060 0.000 1.140 303 G CA 0.529 45.631 45.100 0.002 0.000 0.775 303 G HN 0.195 nan 8.290 nan 0.000 0.545 304 V N 0.024 119.819 119.914 -0.199 0.000 2.233 304 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 304 V C 2.467 178.269 176.094 -0.486 0.000 1.050 304 V CA 2.050 64.087 62.300 -0.437 0.000 1.010 304 V CB -0.774 30.630 31.823 -0.699 0.000 0.637 304 V HN 0.638 nan 8.190 nan 0.000 0.444 305 W N -0.117 121.239 121.300 0.094 0.000 2.374 305 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 305 W C 2.506 179.036 176.519 0.018 0.000 1.218 305 W CA 0.959 58.329 57.345 0.042 0.000 1.245 305 W CB -0.297 29.189 29.460 0.044 0.000 1.126 305 W HN 0.207 nan 8.180 nan 0.000 0.545 306 E N 0.937 121.235 120.200 0.163 0.000 2.077 306 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 306 E C 2.286 178.912 176.600 0.044 0.000 0.989 306 E CA 2.192 58.652 56.400 0.100 0.000 0.800 306 E CB -0.455 29.295 29.700 0.083 0.000 0.746 306 E HN 0.135 nan 8.360 nan 0.000 0.452 307 S N -0.407 115.309 115.700 0.027 0.000 2.406 307 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 307 S C 2.186 176.711 174.600 -0.125 0.000 1.020 307 S CA 0.860 59.056 58.200 -0.006 0.000 0.965 307 S CB -0.266 63.014 63.200 0.134 0.000 0.798 307 S HN 0.324 nan 8.310 nan 0.000 0.488 308 A N 2.232 125.029 122.820 -0.038 0.000 1.898 308 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 308 A C 2.238 179.777 177.584 -0.076 0.000 1.181 308 A CA 1.472 53.455 52.037 -0.091 0.000 0.620 308 A CB -0.579 18.311 19.000 -0.183 0.000 0.819 308 A HN 0.569 nan 8.150 nan 0.000 0.442 309 K N -0.100 120.286 120.400 -0.023 0.000 2.147 309 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 309 K C 2.163 178.697 176.600 -0.110 0.000 1.049 309 K CA 1.041 57.313 56.287 -0.025 0.000 0.936 309 K CB -0.293 32.226 32.500 0.031 0.000 0.722 309 K HN 0.436 nan 8.250 nan 0.000 0.446 310 A N 1.709 124.446 122.820 -0.139 0.000 1.972 310 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 310 A C 1.777 179.171 177.584 -0.316 0.000 1.169 310 A CA 1.430 53.367 52.037 -0.166 0.000 0.635 310 A CB -0.420 18.503 19.000 -0.128 0.000 0.810 310 A HN 0.248 nan 8.150 nan 0.000 0.446 311 N N 0.110 118.483 118.700 -0.545 0.000 2.084 311 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 311 N C 1.745 176.754 175.510 -0.835 0.000 1.030 311 N CA 1.754 54.246 53.050 -0.930 0.000 0.849 311 N CB -0.334 37.138 38.487 -1.692 0.000 1.012 311 N HN 0.563 nan 8.380 nan 0.000 0.423 312 I N 0.926 121.078 120.570 -0.698 0.000 2.202 312 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 312 I C 2.676 178.658 176.117 -0.225 0.000 1.091 312 I CA 0.837 61.766 61.300 -0.619 0.000 1.368 312 I CB -0.203 37.533 38.000 -0.440 0.000 1.058 312 I HN 0.043 nan 8.210 nan 0.000 0.410 313 R N 0.450 120.879 120.500 -0.117 0.000 2.103 313 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 313 R C 2.405 178.739 176.300 0.057 0.000 1.142 313 R CA 1.664 57.764 56.100 0.001 0.000 0.960 313 R CB -0.051 30.248 30.300 -0.001 0.000 0.858 313 R HN 0.180 nan 8.270 nan 0.000 0.439 314 M N -0.892 118.734 119.600 0.043 0.000 2.065 314 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 314 M C 2.095 178.548 176.300 0.255 0.000 1.069 314 M CA 1.599 56.964 55.300 0.108 0.000 1.110 314 M CB -1.191 31.445 32.600 0.059 0.000 1.328 314 M HN 0.197 nan 8.290 nan 0.000 0.405 315 Y N 1.107 121.559 120.300 0.254 0.000 2.128 315 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 315 Y C 2.259 178.342 175.900 0.306 0.000 1.154 315 Y CA 1.748 60.079 58.100 0.384 0.000 1.149 315 Y CB -0.407 38.276 38.460 0.371 0.000 0.976 315 Y HN 0.103 nan 8.280 nan 0.000 0.505 316 L N -0.860 120.649 121.223 0.478 0.000 2.056 316 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 316 L C 2.374 179.378 176.870 0.224 0.000 1.078 316 L CA 1.084 56.143 54.840 0.366 0.000 0.749 316 L CB -0.608 41.635 42.059 0.307 0.000 0.901 316 L HN 0.277 nan 8.230 nan 0.000 0.433 317 L N -0.566 120.759 121.223 0.171 0.000 2.093 317 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 317 L C 2.461 179.407 176.870 0.127 0.000 1.085 317 L CA 1.069 55.982 54.840 0.122 0.000 0.755 317 L CB -0.336 41.772 42.059 0.082 0.000 0.904 317 L HN 0.274 nan 8.230 nan 0.000 0.435 318 L N -0.334 120.972 121.223 0.139 0.000 2.072 318 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 318 L C 2.672 179.651 176.870 0.181 0.000 1.079 318 L CA 1.117 56.066 54.840 0.181 0.000 0.752 318 L CB -0.495 41.662 42.059 0.163 0.000 0.906 318 L HN 0.242 nan 8.230 nan 0.000 0.436 319 K N 0.766 121.231 120.400 0.107 0.000 2.032 319 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 319 K C 2.068 178.754 176.600 0.143 0.000 1.048 319 K CA 1.950 58.299 56.287 0.102 0.000 0.927 319 K CB -0.063 32.535 32.500 0.163 0.000 0.712 319 K HN 0.290 nan 8.250 nan 0.000 0.441 320 E N 0.347 120.641 120.200 0.156 0.000 2.085 320 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 320 E C 1.987 178.692 176.600 0.174 0.000 0.994 320 E CA 1.332 57.820 56.400 0.147 0.000 0.801 320 E CB 0.087 29.866 29.700 0.131 0.000 0.743 320 E HN 0.277 nan 8.360 nan 0.000 0.453 321 R N -0.169 120.461 120.500 0.217 0.000 2.153 321 R HA 0.049 4.389 4.340 -0.000 0.000 0.218 321 R C 2.289 178.850 176.300 0.436 0.000 1.072 321 R CA 0.965 57.239 56.100 0.289 0.000 0.990 321 R CB -0.121 30.295 30.300 0.193 0.000 0.889 321 R HN 0.193 nan 8.270 nan 0.000 0.452 322 A N 1.206 124.267 122.820 0.402 0.000 1.898 322 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 322 A C 1.779 179.479 177.584 0.193 0.000 1.181 322 A CA 1.257 53.425 52.037 0.217 0.000 0.620 322 A CB -0.155 18.827 19.000 -0.030 0.000 0.819 322 A HN 0.157 nan 8.150 nan 0.000 0.442 323 K N -0.269 120.216 120.400 0.143 0.000 2.025 323 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 323 K C 2.308 178.952 176.600 0.073 0.000 1.049 323 K CA 1.046 57.387 56.287 0.089 0.000 0.933 323 K CB -0.310 32.238 32.500 0.080 0.000 0.714 323 K HN 0.410 nan 8.250 nan 0.000 0.438 324 A N 1.137 124.023 122.820 0.111 0.000 1.940 324 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 324 A C 1.989 179.493 177.584 -0.133 0.000 1.176 324 A CA 1.279 53.368 52.037 0.086 0.000 0.631 324 A CB -0.706 18.427 19.000 0.221 0.000 0.814 324 A HN 0.389 nan 8.150 nan 0.000 0.446 325 F N 0.770 120.502 119.950 -0.363 0.000 2.069 325 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 325 F C 2.301 177.921 175.800 -0.300 0.000 1.113 325 F CA 1.953 59.580 58.000 -0.623 0.000 1.214 325 F CB -0.206 38.711 39.000 -0.138 0.000 0.978 325 F HN 0.054 nan 8.300 nan 0.000 0.474 326 R N 0.685 120.972 120.500 -0.355 0.000 2.115 326 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 326 R C 2.249 178.405 176.300 -0.240 0.000 1.111 326 R CA 1.146 57.027 56.100 -0.364 0.000 0.976 326 R CB -1.612 28.601 30.300 -0.145 0.000 0.870 326 R HN 0.440 nan 8.270 nan 0.000 0.445 327 A N 0.973 123.703 122.820 -0.150 0.000 2.169 327 A HA -0.057 4.263 4.320 -0.000 0.000 0.212 327 A C 0.463 178.007 177.584 -0.067 0.000 1.153 327 A CA 0.003 51.992 52.037 -0.079 0.000 0.756 327 A CB -0.156 18.830 19.000 -0.023 0.000 0.813 327 A HN 0.095 nan 8.150 nan 0.000 0.471 328 D N 0.103 120.443 120.400 -0.100 0.000 2.371 328 D HA 0.199 4.839 4.640 -0.000 0.000 0.256 328 D C -1.623 174.661 176.300 -0.027 0.000 1.193 328 D CA -2.170 51.828 54.000 -0.004 0.000 0.881 328 D CB 1.205 42.077 40.800 0.120 0.000 1.143 328 D HN 0.015 nan 8.370 nan 0.000 0.473 329 P HA -0.131 nan 4.420 nan 0.000 0.218 329 P C 0.857 178.160 177.300 0.005 0.000 1.148 329 P CA 1.066 64.164 63.100 -0.002 0.000 0.822 329 P CB 0.318 32.023 31.700 0.009 0.000 0.784 330 E N -0.690 119.529 120.200 0.033 0.000 2.152 330 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 330 E C 1.963 178.587 176.600 0.040 0.000 0.983 330 E CA 0.715 57.142 56.400 0.046 0.000 0.818 330 E CB -0.329 29.416 29.700 0.075 0.000 0.758 330 E HN 0.066 nan 8.360 nan 0.000 0.467 331 V N 1.568 121.489 119.914 0.012 0.000 2.307 331 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 331 V C 2.340 178.382 176.094 -0.087 0.000 1.045 331 V CA 1.469 63.728 62.300 -0.068 0.000 1.024 331 V CB -0.417 31.229 31.823 -0.296 0.000 0.651 331 V HN 0.218 nan 8.190 nan 0.000 0.449 332 Q N -0.074 119.670 119.800 -0.093 0.000 2.112 332 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 332 Q C 2.209 178.196 176.000 -0.021 0.000 0.987 332 Q CA 2.101 57.865 55.803 -0.065 0.000 0.858 332 Q CB -0.421 28.282 28.738 -0.057 0.000 0.905 332 Q HN 0.802 nan 8.270 nan 0.000 0.420 333 E N -0.093 120.104 120.200 -0.005 0.000 2.072 333 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 333 E C 1.838 178.453 176.600 0.026 0.000 0.985 333 E CA 0.893 57.300 56.400 0.011 0.000 0.801 333 E CB 0.045 29.754 29.700 0.015 0.000 0.750 333 E HN 0.287 nan 8.360 nan 0.000 0.452 334 A N 1.172 124.016 122.820 0.040 0.000 1.898 334 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 334 A C 2.214 179.851 177.584 0.089 0.000 1.181 334 A CA 0.953 53.034 52.037 0.074 0.000 0.620 334 A CB -0.672 18.392 19.000 0.106 0.000 0.819 334 A HN 0.305 nan 8.150 nan 0.000 0.442 335 L N -0.694 120.566 121.223 0.061 0.000 2.042 335 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 335 L C 3.125 180.041 176.870 0.077 0.000 1.076 335 L CA 1.248 56.131 54.840 0.072 0.000 0.749 335 L CB -0.556 41.509 42.059 0.010 0.000 0.893 335 L HN 0.467 nan 8.230 nan 0.000 0.432 336 A N -0.162 122.685 122.820 0.045 0.000 1.877 336 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 336 A C 2.494 180.103 177.584 0.042 0.000 1.186 336 A CA 1.728 53.788 52.037 0.038 0.000 0.620 336 A CB -0.768 18.243 19.000 0.018 0.000 0.822 336 A HN 0.411 nan 8.150 nan 0.000 0.443 337 A N -0.844 121.997 122.820 0.035 0.000 2.019 337 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 337 A C 2.238 179.835 177.584 0.022 0.000 1.164 337 A CA 1.860 53.902 52.037 0.009 0.000 0.644 337 A CB -0.574 18.427 19.000 0.002 0.000 0.805 337 A HN 0.424 nan 8.150 nan 0.000 0.449 338 S N -0.867 114.896 115.700 0.104 0.000 2.562 338 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 338 S C 0.473 175.254 174.600 0.301 0.000 0.975 338 S CA 0.440 58.762 58.200 0.204 0.000 0.918 338 S CB -0.119 63.327 63.200 0.409 0.000 0.772 338 S HN 0.609 nan 8.310 nan 0.000 0.531 339 K N -0.017 120.497 120.400 0.190 0.000 3.069 339 K HA -0.155 4.165 4.320 -0.000 0.000 0.267 339 K C 0.731 177.445 176.600 0.189 0.000 1.082 339 K CA 0.361 56.753 56.287 0.175 0.000 0.782 339 K CB -2.301 30.325 32.500 0.209 0.000 1.230 339 K HN 0.199 nan 8.250 nan 0.000 0.488 340 V N -0.240 119.783 119.914 0.182 0.000 2.287 340 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 340 V C 2.478 178.623 176.094 0.085 0.000 1.053 340 V CA 2.490 64.872 62.300 0.137 0.000 1.027 340 V CB -0.487 31.410 31.823 0.125 0.000 0.646 340 V HN 0.663 nan 8.190 nan 0.000 0.447 341 A N -0.814 122.047 122.820 0.068 0.000 2.119 341 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 341 A C 2.188 179.802 177.584 0.049 0.000 1.152 341 A CA 1.244 53.308 52.037 0.046 0.000 0.708 341 A CB -0.445 18.574 19.000 0.033 0.000 0.805 341 A HN 0.621 nan 8.150 nan 0.000 0.460 342 E N -0.589 119.650 120.200 0.066 0.000 2.338 342 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 342 E C 1.575 178.211 176.600 0.060 0.000 1.007 342 E CA 0.569 57.008 56.400 0.064 0.000 0.849 342 E CB -0.106 29.642 29.700 0.081 0.000 0.774 342 E HN 0.484 nan 8.360 nan 0.000 0.506 343 L N 0.725 121.984 121.223 0.060 0.000 2.395 343 L HA -0.027 4.313 4.340 -0.000 0.000 0.218 343 L C 1.528 178.415 176.870 0.028 0.000 1.130 343 L CA 1.445 56.310 54.840 0.042 0.000 0.826 343 L CB 0.083 42.160 42.059 0.031 0.000 0.941 343 L HN -0.087 nan 8.230 nan 0.000 0.451 344 K N -1.258 119.161 120.400 0.031 0.000 2.296 344 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 344 K C 0.432 177.050 176.600 0.030 0.000 1.048 344 K CA 0.392 56.697 56.287 0.029 0.000 0.966 344 K CB -0.053 32.463 32.500 0.027 0.000 0.754 344 K HN 0.221 nan 8.250 nan 0.000 0.466 345 T N 3.355 117.928 114.554 0.030 0.000 2.851 345 T HA 0.175 4.525 4.350 -0.000 0.000 0.298 345 T C -2.396 172.321 174.700 0.028 0.000 0.977 345 T CA -1.367 60.750 62.100 0.028 0.000 1.126 345 T CB 1.039 69.924 68.868 0.029 0.000 0.916 345 T HN -0.078 nan 8.240 nan 0.000 0.529 346 P HA 0.102 nan 4.420 nan 0.000 0.266 346 P C 0.965 178.278 177.300 0.022 0.000 1.193 346 P CA -0.062 63.052 63.100 0.024 0.000 0.770 346 P CB 0.376 32.089 31.700 0.023 0.000 0.836 347 T N 1.018 115.584 114.554 0.020 0.000 2.777 347 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 347 T C 0.848 175.556 174.700 0.013 0.000 1.040 347 T CA 1.077 63.187 62.100 0.017 0.000 1.141 347 T CB -0.352 68.524 68.868 0.013 0.000 0.868 347 T HN 0.224 nan 8.240 nan 0.000 0.444 348 L N 1.700 122.931 121.223 0.013 0.000 2.343 348 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 348 L C 0.344 177.219 176.870 0.008 0.000 1.056 348 L CA -1.065 53.780 54.840 0.009 0.000 0.804 348 L CB 0.587 42.651 42.059 0.008 0.000 1.203 348 L HN 0.017 nan 8.230 nan 0.000 0.440 349 N N 1.555 120.258 118.700 0.004 0.000 2.482 349 N HA 0.213 4.953 4.740 -0.000 0.000 0.260 349 N C -2.385 173.124 175.510 -0.001 0.000 1.236 349 N CA -1.213 51.839 53.050 0.003 0.000 0.938 349 N CB 0.433 38.922 38.487 0.002 0.000 1.128 349 N HN 0.283 nan 8.380 nan 0.000 0.448 350 P HA 0.036 nan 4.420 nan 0.000 0.262 350 P C 0.830 178.124 177.300 -0.009 0.000 1.182 350 P CA 0.688 63.786 63.100 -0.002 0.000 0.761 350 P CB 0.259 31.959 31.700 -0.001 0.000 0.795 351 G N 1.722 110.514 108.800 -0.013 0.000 2.234 351 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 351 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 351 G C 0.234 175.114 174.900 -0.035 0.000 0.987 351 G CA -0.141 44.945 45.100 -0.023 0.000 0.625 351 G HN 0.587 nan 8.290 nan 0.000 0.532 352 E N 0.678 120.860 120.200 -0.030 0.000 2.354 352 E HA 0.523 4.873 4.350 -0.000 0.000 0.269 352 E C 0.862 177.430 176.600 -0.054 0.000 1.036 352 E CA 0.394 56.769 56.400 -0.042 0.000 0.876 352 E CB 0.611 30.297 29.700 -0.023 0.000 1.009 352 E HN 0.466 nan 8.360 nan 0.000 0.416 353 G N 1.357 110.097 108.800 -0.101 0.000 3.176 353 G HA2 0.126 4.086 3.960 -0.000 0.000 0.272 353 G HA3 0.126 4.086 3.960 -0.000 0.000 0.272 353 G C -0.062 174.745 174.900 -0.155 0.000 1.349 353 G CA -0.337 44.679 45.100 -0.140 0.000 0.953 353 G HN 0.708 nan 8.290 nan 0.000 0.559 354 Y N -1.128 119.164 120.300 -0.014 0.000 2.274 354 Y HA 0.127 4.677 4.550 -0.000 0.000 0.290 354 Y C 2.613 178.500 175.900 -0.021 0.000 1.145 354 Y CA 1.519 59.606 58.100 -0.021 0.000 1.203 354 Y CB -0.952 37.492 38.460 -0.025 0.000 0.984 354 Y HN 0.371 nan 8.280 nan 0.000 0.533 355 A N 0.909 123.434 122.820 -0.490 0.000 1.877 355 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 355 A C 1.964 179.493 177.584 -0.093 0.000 1.186 355 A CA 1.990 53.897 52.037 -0.218 0.000 0.620 355 A CB -0.689 18.111 19.000 -0.334 0.000 0.822 355 A HN 0.503 nan 8.150 nan 0.000 0.443 356 E N -0.653 119.479 120.200 -0.114 0.000 2.107 356 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 356 E C 1.844 178.432 176.600 -0.020 0.000 0.982 356 E CA 0.794 57.161 56.400 -0.055 0.000 0.809 356 E CB -0.306 29.359 29.700 -0.058 0.000 0.756 356 E HN 0.490 nan 8.360 nan 0.000 0.459 357 L N 0.276 121.492 121.223 -0.012 0.000 2.056 357 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 357 L C 1.841 178.724 176.870 0.021 0.000 1.078 357 L CA 1.504 56.351 54.840 0.011 0.000 0.749 357 L CB -0.269 41.803 42.059 0.021 0.000 0.901 357 L HN 0.154 nan 8.230 nan 0.000 0.433 358 L N -0.642 120.601 121.223 0.033 0.000 2.131 358 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 358 L C 2.478 179.366 176.870 0.029 0.000 1.092 358 L CA 1.055 55.911 54.840 0.028 0.000 0.759 358 L CB -0.738 41.355 42.059 0.058 0.000 0.903 358 L HN 0.387 nan 8.230 nan 0.000 0.435 359 A N -1.356 121.479 122.820 0.025 0.000 2.167 359 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 359 A C 0.858 178.462 177.584 0.034 0.000 1.151 359 A CA 0.435 52.486 52.037 0.025 0.000 0.735 359 A CB -0.336 18.670 19.000 0.011 0.000 0.802 359 A HN 0.275 nan 8.150 nan 0.000 0.467 360 D N 0.001 120.424 120.400 0.038 0.000 2.422 360 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 360 D C 1.143 177.489 176.300 0.077 0.000 1.190 360 D CA -0.195 53.834 54.000 0.048 0.000 0.905 360 D CB 0.275 41.097 40.800 0.036 0.000 1.034 360 D HN 0.252 nan 8.370 nan 0.000 0.507 361 R N 1.338 121.886 120.500 0.080 0.000 2.152 361 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 361 R C 2.056 178.428 176.300 0.120 0.000 1.117 361 R CA 1.255 57.418 56.100 0.105 0.000 0.981 361 R CB -0.048 30.300 30.300 0.081 0.000 0.870 361 R HN 0.445 nan 8.270 nan 0.000 0.451 362 S N 0.183 115.944 115.700 0.102 0.000 2.474 362 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 362 S C 1.875 176.568 174.600 0.156 0.000 0.997 362 S CA 0.848 59.126 58.200 0.129 0.000 0.949 362 S CB 0.201 63.463 63.200 0.103 0.000 0.766 362 S HN 0.328 nan 8.310 nan 0.000 0.517 363 A N -0.980 121.899 122.820 0.099 0.000 2.218 363 A HA 0.553 4.873 4.320 -0.000 0.000 0.209 363 A C 1.197 178.838 177.584 0.095 0.000 1.168 363 A CA 0.186 52.224 52.037 0.002 0.000 0.804 363 A CB -0.310 18.695 19.000 0.007 0.000 0.834 363 A HN 0.636 nan 8.150 nan 0.000 0.482 364 F N -1.677 118.282 119.950 0.016 0.000 1.826 364 F HA 0.193 4.719 4.527 -0.000 0.000 0.231 364 F C 1.384 177.246 175.800 0.103 0.000 1.252 364 F CA 0.521 58.547 58.000 0.044 0.000 1.294 364 F CB -0.352 38.654 39.000 0.009 0.000 1.951 364 F HN 0.038 nan 8.300 nan 0.000 0.188 365 E N 0.818 121.122 120.200 0.173 0.000 2.114 365 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 365 E C 0.622 177.224 176.600 0.002 0.000 1.008 365 E CA 2.096 58.534 56.400 0.064 0.000 0.810 365 E CB -0.219 29.566 29.700 0.142 0.000 0.739 365 E HN 0.355 nan 8.360 nan 0.000 0.456 366 D N -1.318 119.114 120.400 0.053 0.000 2.424 366 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 366 D C -0.738 175.598 176.300 0.060 0.000 1.150 366 D CA -0.201 53.821 54.000 0.037 0.000 0.831 366 D CB -0.100 40.727 40.800 0.046 0.000 0.981 366 D HN 0.143 nan 8.370 nan 0.000 0.500 367 Y N 1.740 121.990 120.300 -0.083 0.000 2.336 367 Y HA 0.205 4.755 4.550 -0.000 0.000 0.335 367 Y C 0.091 175.937 175.900 -0.091 0.000 1.046 367 Y CA -0.674 57.383 58.100 -0.072 0.000 1.198 367 Y CB 0.863 39.285 38.460 -0.063 0.000 1.182 367 Y HN -0.276 nan 8.280 nan 0.000 0.502 368 D N 5.339 125.385 120.400 -0.590 0.000 2.522 368 D HA 0.258 4.898 4.640 -0.000 0.000 0.218 368 D C 0.764 176.703 176.300 -0.602 0.000 1.149 368 D CA 0.381 54.109 54.000 -0.453 0.000 0.981 368 D CB 0.559 41.173 40.800 -0.310 0.000 1.041 368 D HN 0.784 nan 8.370 nan 0.000 0.518 369 A N 3.128 125.702 122.820 -0.410 0.000 1.933 369 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 369 A C 1.770 179.279 177.584 -0.125 0.000 1.175 369 A CA 1.221 53.151 52.037 -0.179 0.000 0.628 369 A CB -0.057 18.970 19.000 0.044 0.000 0.814 369 A HN 0.401 nan 8.150 nan 0.000 0.444 370 D N 0.124 120.451 120.400 -0.123 0.000 2.117 370 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 370 D C 2.195 178.436 176.300 -0.098 0.000 0.987 370 D CA 1.574 55.523 54.000 -0.085 0.000 0.829 370 D CB -0.422 40.335 40.800 -0.072 0.000 0.961 370 D HN 0.441 nan 8.370 nan 0.000 0.460 371 A N 0.476 123.212 122.820 -0.140 0.000 1.897 371 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 371 A C 2.477 179.982 177.584 -0.132 0.000 1.181 371 A CA 0.950 52.909 52.037 -0.130 0.000 0.620 371 A CB -0.586 18.327 19.000 -0.145 0.000 0.821 371 A HN 0.136 nan 8.150 nan 0.000 0.443 372 V N 0.038 119.852 119.914 -0.165 0.000 2.358 372 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 372 V C 2.723 178.780 176.094 -0.062 0.000 1.047 372 V CA 1.824 64.055 62.300 -0.115 0.000 1.035 372 V CB -1.443 30.328 31.823 -0.086 0.000 0.658 372 V HN 0.588 nan 8.190 nan 0.000 0.452 373 G N -0.577 108.205 108.800 -0.031 0.000 2.509 373 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.218 373 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.218 373 G C 1.525 176.417 174.900 -0.013 0.000 1.124 373 G CA 0.828 45.935 45.100 0.012 0.000 0.776 373 G HN 0.613 nan 8.290 nan 0.000 0.547 374 A N -0.052 122.739 122.820 -0.049 0.000 2.132 374 A HA 0.296 4.616 4.320 -0.000 0.000 0.213 374 A C 1.234 178.771 177.584 -0.078 0.000 1.154 374 A CA 0.186 52.192 52.037 -0.051 0.000 0.753 374 A CB 0.085 19.053 19.000 -0.054 0.000 0.826 374 A HN 0.343 nan 8.150 nan 0.000 0.469 375 K N 0.699 121.024 120.400 -0.126 0.000 2.276 375 K HA 0.432 4.752 4.320 -0.000 0.000 0.283 375 K C 0.460 176.904 176.600 -0.260 0.000 1.044 375 K CA 0.053 56.224 56.287 -0.194 0.000 0.944 375 K CB 1.062 33.407 32.500 -0.258 0.000 1.012 375 K HN 0.232 nan 8.250 nan 0.000 0.472 376 G N 1.096 109.766 108.800 -0.217 0.000 2.507 376 G HA2 0.230 4.190 3.960 -0.000 0.000 0.271 376 G HA3 0.230 4.190 3.960 -0.000 0.000 0.271 376 G C -0.239 174.449 174.900 -0.353 0.000 1.189 376 G CA -0.575 44.415 45.100 -0.182 0.000 0.859 376 G HN 0.569 nan 8.290 nan 0.000 0.542 377 F N 0.186 119.910 119.950 -0.377 0.000 2.746 377 F HA 0.256 4.783 4.527 -0.000 0.000 0.297 377 F C 2.140 177.571 175.800 -0.615 0.000 1.113 377 F CA 0.517 58.103 58.000 -0.690 0.000 1.367 377 F CB 0.526 38.690 39.000 -1.395 0.000 1.111 377 F HN 0.698 nan 8.300 nan 0.000 0.590 378 G N 0.094 108.782 108.800 -0.187 0.000 2.198 378 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 378 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 378 G C 0.829 175.801 174.900 0.120 0.000 1.025 378 G CA 0.414 45.496 45.100 -0.029 0.000 0.769 378 G HN 0.244 nan 8.290 nan 0.000 0.507 379 F N 0.101 120.130 119.950 0.132 0.000 2.146 379 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 379 F C 2.781 178.631 175.800 0.084 0.000 1.096 379 F CA 1.173 59.234 58.000 0.102 0.000 1.275 379 F CB -1.007 38.039 39.000 0.077 0.000 1.008 379 F HN 0.183 nan 8.300 nan 0.000 0.480 380 V N 0.254 120.325 119.914 0.261 0.000 2.343 380 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 380 V C 2.479 178.659 176.094 0.142 0.000 1.051 380 V CA 2.107 64.505 62.300 0.164 0.000 1.036 380 V CB -0.749 31.146 31.823 0.119 0.000 0.654 380 V HN 0.266 nan 8.190 nan 0.000 0.451 381 K N -0.092 120.389 120.400 0.136 0.000 2.057 381 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 381 K C 2.170 178.865 176.600 0.159 0.000 1.049 381 K CA 1.718 58.078 56.287 0.121 0.000 0.931 381 K CB -0.250 32.310 32.500 0.099 0.000 0.714 381 K HN 0.350 nan 8.250 nan 0.000 0.440 382 L N 1.797 123.142 121.223 0.202 0.000 2.017 382 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 382 L C 1.862 178.880 176.870 0.248 0.000 1.073 382 L CA 2.008 56.997 54.840 0.247 0.000 0.745 382 L CB -0.948 41.284 42.059 0.289 0.000 0.894 382 L HN 0.259 nan 8.230 nan 0.000 0.432 383 N N -0.989 117.824 118.700 0.189 0.000 2.120 383 N HA -0.264 4.476 4.740 -0.000 0.000 0.188 383 N C 1.948 177.526 175.510 0.114 0.000 1.024 383 N CA 1.406 54.534 53.050 0.130 0.000 0.852 383 N CB -0.211 38.332 38.487 0.093 0.000 1.003 383 N HN 0.453 nan 8.380 nan 0.000 0.424 384 Q N 0.361 120.228 119.800 0.112 0.000 2.096 384 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 384 Q C 1.926 177.993 176.000 0.112 0.000 0.982 384 Q CA 1.467 57.321 55.803 0.086 0.000 0.850 384 Q CB -0.413 28.369 28.738 0.073 0.000 0.901 384 Q HN 0.516 nan 8.270 nan 0.000 0.422 385 L N -0.550 120.785 121.223 0.187 0.000 2.056 385 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 385 L C 2.374 179.482 176.870 0.397 0.000 1.078 385 L CA 0.962 55.973 54.840 0.284 0.000 0.749 385 L CB -0.779 41.480 42.059 0.333 0.000 0.901 385 L HN 0.294 nan 8.230 nan 0.000 0.433 386 A N 0.495 123.507 122.820 0.319 0.000 1.883 386 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 386 A C 2.213 179.775 177.584 -0.037 0.000 1.186 386 A CA 1.647 53.680 52.037 -0.006 0.000 0.624 386 A CB -0.672 18.225 19.000 -0.172 0.000 0.822 386 A HN 0.351 nan 8.150 nan 0.000 0.444 387 I N -0.523 120.027 120.570 -0.034 0.000 2.226 387 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 387 I C 2.459 178.503 176.117 -0.121 0.000 1.100 387 I CA 1.555 62.782 61.300 -0.122 0.000 1.374 387 I CB -0.522 37.441 38.000 -0.062 0.000 1.057 387 I HN 0.437 nan 8.210 nan 0.000 0.413 388 E N -0.154 120.018 120.200 -0.046 0.000 2.153 388 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 388 E C 2.100 178.622 176.600 -0.130 0.000 0.988 388 E CA 0.870 57.220 56.400 -0.083 0.000 0.811 388 E CB -0.123 29.536 29.700 -0.069 0.000 0.746 388 E HN 0.581 nan 8.360 nan 0.000 0.466 389 H N 0.145 119.196 119.070 -0.032 0.000 2.389 389 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 389 H C 2.279 177.496 175.328 -0.184 0.000 1.081 389 H CA 0.946 56.991 56.048 -0.006 0.000 1.345 389 H CB 0.021 29.898 29.762 0.192 0.000 1.393 389 H HN 0.126 nan 8.280 nan 0.000 0.520 390 L N 1.009 122.019 121.223 -0.354 0.000 2.083 390 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 390 L C 2.026 178.726 176.870 -0.283 0.000 1.083 390 L CA 1.269 55.751 54.840 -0.596 0.000 0.752 390 L CB -0.532 40.971 42.059 -0.926 0.000 0.899 390 L HN 0.139 nan 8.230 nan 0.000 0.433 391 L N -0.354 120.748 121.223 -0.200 0.000 2.610 391 L HA 0.164 4.504 4.340 -0.000 0.000 0.232 391 L C 1.432 178.247 176.870 -0.091 0.000 1.149 391 L CA 0.572 55.334 54.840 -0.130 0.000 0.872 391 L CB -1.091 40.903 42.059 -0.108 0.000 0.992 391 L HN 0.567 nan 8.230 nan 0.000 0.447 392 G N 0.461 109.211 108.800 -0.083 0.000 2.221 392 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 392 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 392 G C 0.760 175.621 174.900 -0.065 0.000 1.041 392 G CA 0.401 45.472 45.100 -0.048 0.000 0.807 392 G HN 0.497 nan 8.290 nan 0.000 0.502 393 A N -0.883 121.880 122.820 -0.095 0.000 2.308 393 A HA 0.608 4.928 4.320 -0.000 0.000 0.217 393 A C 1.386 178.903 177.584 -0.112 0.000 1.216 393 A CA 1.123 53.108 52.037 -0.088 0.000 0.864 393 A CB 0.197 19.147 19.000 -0.082 0.000 0.902 393 A HN 0.667 nan 8.150 nan 0.000 0.499 394 R N 0.000 120.396 120.500 -0.174 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 55.970 56.100 -0.216 0.000 0.921 394 R CB 0.000 30.047 30.300 -0.422 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535