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 8xim_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 KPNQPRGDIL LPTAGHAIAF DATA SEQUENCE VQELERPELF GINPETGHEQ MSNLNFTQGI AQALWHKKLF HIDLNGQHGP DATA SEQUENCE KFDQDLVFGH GDLLNAFSLV DLLENGPDGA PAYDGPRHFD 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 0.000 176.150 176.094 0.093 0.000 1.182 3 V CA 0.000 62.353 62.300 0.089 0.000 1.235 3 V CB 0.000 31.890 31.823 0.111 0.000 1.184 4 Q N -0.547 119.317 119.800 0.106 0.000 2.372 4 Q HA 0.920 5.260 4.340 -0.000 0.000 0.273 4 Q C -0.376 175.716 176.000 0.154 0.000 1.078 4 Q CA -0.425 55.446 55.803 0.112 0.000 0.806 4 Q CB 1.970 30.760 28.738 0.085 0.000 1.332 4 Q HN 2.355 nan 8.270 nan 0.000 0.435 5 A N 1.487 124.422 122.820 0.191 0.000 2.388 5 A HA 0.759 5.079 4.320 -0.000 0.000 0.257 5 A C 0.715 178.405 177.584 0.178 0.000 1.095 5 A CA 0.476 52.683 52.037 0.282 0.000 0.791 5 A CB 0.196 19.439 19.000 0.406 0.000 1.029 5 A HN 1.723 nan 8.150 nan 0.000 0.489 6 T N -0.878 113.745 114.554 0.115 0.000 2.926 6 T HA 0.484 4.834 4.350 -0.000 0.000 0.289 6 T C 0.805 175.507 174.700 0.003 0.000 1.054 6 T CA -0.770 61.359 62.100 0.049 0.000 1.015 6 T CB 1.246 70.123 68.868 0.016 0.000 1.167 6 T HN 0.573 nan 8.240 nan 0.000 0.526 7 R N 0.054 120.561 120.500 0.011 0.000 2.189 7 R HA 0.020 4.360 4.340 -0.000 0.000 0.223 7 R C 2.642 178.837 176.300 -0.175 0.000 1.092 7 R CA 1.334 57.440 56.100 0.010 0.000 0.989 7 R CB -0.590 29.772 30.300 0.104 0.000 0.876 7 R HN 0.939 nan 8.270 nan 0.000 0.457 8 E N 1.320 121.421 120.200 -0.166 0.000 2.347 8 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 8 E C 1.246 177.625 176.600 -0.368 0.000 1.008 8 E CA 1.207 57.471 56.400 -0.226 0.000 0.852 8 E CB -0.283 29.336 29.700 -0.136 0.000 0.783 8 E HN 0.304 nan 8.360 nan 0.000 0.505 9 D N 0.224 120.351 120.400 -0.455 0.000 2.277 9 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 9 D C 0.175 175.817 176.300 -1.097 0.000 0.962 9 D CA 0.781 54.314 54.000 -0.778 0.000 0.865 9 D CB 0.034 40.301 40.800 -0.889 0.000 0.939 9 D HN 0.429 nan 8.370 nan 0.000 0.510 10 K N 0.297 120.097 120.400 -1.000 0.000 3.257 10 K HA -0.192 4.128 4.320 -0.000 0.000 0.270 10 K C -0.835 175.308 176.600 -0.762 0.000 0.984 10 K CA 0.046 55.502 56.287 -1.385 0.000 0.739 10 K CB -1.685 30.090 32.500 -1.208 0.000 1.351 10 K HN 0.070 nan 8.250 nan 0.000 0.463 11 F N 1.162 120.986 119.950 -0.211 0.000 2.445 11 F HA 0.197 4.724 4.527 -0.000 0.000 0.359 11 F C 1.298 177.211 175.800 0.188 0.000 1.101 11 F CA -0.472 57.477 58.000 -0.084 0.000 1.177 11 F CB 1.148 40.208 39.000 0.101 0.000 1.110 11 F HN 0.159 nan 8.300 nan 0.000 0.522 12 S N 2.681 118.503 115.700 0.204 0.000 2.634 12 S HA 0.890 5.360 4.470 -0.000 0.000 0.296 12 S C -1.234 173.394 174.600 0.047 0.000 1.104 12 S CA -0.747 57.650 58.200 0.329 0.000 0.920 12 S CB 2.078 65.530 63.200 0.419 0.000 1.111 12 S HN 0.276 nan 8.310 nan 0.000 0.493 13 F N -0.477 119.608 119.950 0.226 0.000 2.619 13 F HA 0.671 5.198 4.527 -0.000 0.000 0.308 13 F C 0.680 176.462 175.800 -0.030 0.000 1.097 13 F CA -0.518 57.489 58.000 0.011 0.000 0.953 13 F CB 2.108 41.181 39.000 0.120 0.000 1.287 13 F HN 0.994 nan 8.300 nan 0.000 0.446 14 G N 1.241 109.901 108.800 -0.233 0.000 2.448 14 G HA2 0.390 4.350 3.960 -0.000 0.000 0.285 14 G HA3 0.390 4.350 3.960 -0.000 0.000 0.285 14 G C 0.484 175.167 174.900 -0.362 0.000 1.176 14 G CA -0.438 44.227 45.100 -0.725 0.000 0.852 14 G HN 0.746 nan 8.290 nan 0.000 0.530 15 L N 1.338 122.588 121.223 0.045 0.000 2.131 15 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 15 L C 2.329 179.352 176.870 0.255 0.000 1.092 15 L CA 1.776 56.761 54.840 0.243 0.000 0.759 15 L CB -0.665 41.618 42.059 0.373 0.000 0.903 15 L HN 0.854 nan 8.230 nan 0.000 0.435 16 W N -1.124 120.361 121.300 0.309 0.000 2.937 16 W HA 0.093 4.753 4.660 -0.000 0.000 0.245 16 W C 2.022 178.654 176.519 0.188 0.000 1.306 16 W CA 0.894 58.405 57.345 0.278 0.000 1.470 16 W CB -1.598 28.072 29.460 0.350 0.000 1.132 16 W HN 0.227 nan 8.180 nan 0.000 0.675 17 T N -0.197 114.173 114.554 -0.307 0.000 2.739 17 T HA -0.191 4.159 4.350 -0.000 0.000 0.246 17 T C 1.872 176.436 174.700 -0.226 0.000 1.058 17 T CA 2.179 64.067 62.100 -0.355 0.000 1.184 17 T CB -1.196 67.432 68.868 -0.400 0.000 0.887 17 T HN 0.322 nan 8.240 nan 0.000 0.408 18 V N 0.132 119.949 119.914 -0.161 0.000 2.913 18 V HA 0.289 4.409 4.120 -0.000 0.000 0.260 18 V C 2.499 178.563 176.094 -0.050 0.000 1.098 18 V CA 1.452 63.623 62.300 -0.215 0.000 1.121 18 V CB -1.586 30.036 31.823 -0.335 0.000 0.714 18 V HN 0.661 nan 8.190 nan 0.000 0.487 19 G N -1.329 107.529 108.800 0.097 0.000 3.042 19 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 19 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 19 G C 0.226 175.267 174.900 0.235 0.000 1.166 19 G CA -0.373 44.848 45.100 0.203 0.000 0.767 19 G HN 0.633 nan 8.290 nan 0.000 0.546 20 W N 1.995 123.301 121.300 0.009 0.000 2.469 20 W HA 0.258 4.918 4.660 -0.000 0.000 0.321 20 W C 1.109 177.611 176.519 -0.029 0.000 1.415 20 W CA -0.479 56.876 57.345 0.016 0.000 1.308 20 W CB 0.556 29.999 29.460 -0.028 0.000 1.368 20 W HN 0.146 nan 8.180 nan 0.000 0.546 21 Q N 5.114 124.713 119.800 -0.336 0.000 2.472 21 Q HA 0.093 4.433 4.340 -0.000 0.000 0.208 21 Q C 1.424 176.970 176.000 -0.757 0.000 0.958 21 Q CA 0.857 56.413 55.803 -0.411 0.000 0.932 21 Q CB -0.057 28.562 28.738 -0.198 0.000 1.007 21 Q HN 0.752 nan 8.270 nan 0.000 0.508 22 A N 1.454 123.281 122.820 -1.656 0.000 2.996 22 A HA -0.214 4.106 4.320 -0.000 0.000 0.257 22 A C 0.159 177.218 177.584 -0.875 0.000 1.394 22 A CA 0.756 51.669 52.037 -1.875 0.000 0.820 22 A CB -1.944 16.447 19.000 -1.016 0.000 1.054 22 A HN 0.393 nan 8.150 nan 0.000 0.619 23 R N 0.401 120.539 120.500 -0.605 0.000 2.210 23 R HA 0.402 4.742 4.340 -0.000 0.000 0.338 23 R C 0.101 176.412 176.300 0.018 0.000 1.062 23 R CA 0.306 56.290 56.100 -0.193 0.000 0.902 23 R CB 0.284 30.523 30.300 -0.102 0.000 1.050 23 R HN 0.628 nan 8.270 nan 0.000 0.461 24 D N 3.664 124.114 120.400 0.083 0.000 2.588 24 D HA 0.208 4.848 4.640 -0.000 0.000 0.268 24 D C 0.812 177.168 176.300 0.092 0.000 1.176 24 D CA -0.413 53.715 54.000 0.212 0.000 1.080 24 D CB 0.353 41.324 40.800 0.285 0.000 1.186 24 D HN 0.307 nan 8.370 nan 0.000 0.619 25 A N -1.099 121.752 122.820 0.052 0.000 2.019 25 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 25 A C 1.368 178.767 177.584 -0.309 0.000 1.164 25 A CA 0.976 52.927 52.037 -0.143 0.000 0.644 25 A CB -0.845 18.028 19.000 -0.211 0.000 0.805 25 A HN 0.448 nan 8.150 nan 0.000 0.449 26 F N -1.453 118.484 119.950 -0.023 0.000 2.683 26 F HA 0.457 4.984 4.527 -0.000 0.000 0.306 26 F C 0.981 176.767 175.800 -0.024 0.000 1.102 26 F CA 0.331 58.313 58.000 -0.029 0.000 1.244 26 F CB 0.901 39.871 39.000 -0.049 0.000 1.029 26 F HN 0.278 nan 8.300 nan 0.000 0.545 27 G N -0.927 107.935 108.800 0.103 0.000 2.601 27 G HA2 0.311 4.271 3.960 -0.000 0.000 0.291 27 G HA3 0.311 4.271 3.960 -0.000 0.000 0.291 27 G C -1.760 173.139 174.900 -0.002 0.000 1.456 27 G CA -0.810 44.321 45.100 0.051 0.000 0.804 27 G HN -0.235 nan 8.290 nan 0.000 0.499 28 D N 0.180 120.568 120.400 -0.020 0.000 2.358 28 D HA 0.495 5.135 4.640 -0.000 0.000 0.244 28 D C 0.989 177.233 176.300 -0.094 0.000 1.163 28 D CA 0.433 54.405 54.000 -0.048 0.000 0.945 28 D CB 1.372 42.151 40.800 -0.035 0.000 1.152 28 D HN 0.639 nan 8.370 nan 0.000 0.451 29 A N 0.200 122.950 122.820 -0.116 0.000 2.498 29 A HA 0.258 4.578 4.320 -0.000 0.000 0.239 29 A C 1.141 178.635 177.584 -0.150 0.000 1.068 29 A CA 0.217 52.144 52.037 -0.185 0.000 0.766 29 A CB 0.002 18.910 19.000 -0.153 0.000 1.003 29 A HN 0.618 nan 8.150 nan 0.000 0.497 30 T N -0.400 114.036 114.554 -0.198 0.000 3.023 30 T HA 0.317 4.667 4.350 -0.000 0.000 0.253 30 T C 0.605 175.222 174.700 -0.139 0.000 1.038 30 T CA -0.020 61.992 62.100 -0.147 0.000 0.962 30 T CB -0.012 68.767 68.868 -0.148 0.000 1.018 30 T HN 0.670 nan 8.240 nan 0.000 0.521 31 R N 1.413 121.816 120.500 -0.163 0.000 2.795 31 R HA 0.567 4.907 4.340 -0.000 0.000 0.275 31 R C -0.365 175.949 176.300 0.023 0.000 0.981 31 R CA -0.687 55.352 56.100 -0.102 0.000 0.917 31 R CB 1.756 31.862 30.300 -0.323 0.000 1.202 31 R HN 0.352 nan 8.270 nan 0.000 0.469 32 T N -1.036 113.627 114.554 0.181 0.000 2.816 32 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 32 T C 0.631 175.454 174.700 0.206 0.000 0.993 32 T CA -0.830 61.361 62.100 0.152 0.000 0.994 32 T CB 1.051 69.994 68.868 0.125 0.000 1.025 32 T HN 0.627 nan 8.240 nan 0.000 0.529 33 A N 0.842 123.736 122.820 0.123 0.000 2.483 33 A HA 0.475 4.795 4.320 -0.000 0.000 0.238 33 A C -0.047 177.612 177.584 0.125 0.000 1.070 33 A CA -0.576 51.536 52.037 0.126 0.000 0.770 33 A CB -0.397 18.654 19.000 0.085 0.000 1.008 33 A HN 0.893 nan 8.150 nan 0.000 0.497 34 L N 1.747 123.067 121.223 0.161 0.000 2.275 34 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 34 L C -0.135 176.800 176.870 0.109 0.000 1.046 34 L CA -0.359 54.556 54.840 0.126 0.000 0.805 34 L CB 1.320 43.526 42.059 0.245 0.000 1.193 34 L HN 0.765 nan 8.230 nan 0.000 0.426 35 D N 6.029 126.473 120.400 0.073 0.000 2.348 35 D HA 0.256 4.896 4.640 -0.000 0.000 0.253 35 D C -1.808 174.568 176.300 0.126 0.000 1.161 35 D CA -1.371 52.678 54.000 0.081 0.000 0.876 35 D CB 1.484 42.314 40.800 0.050 0.000 1.160 35 D HN 0.412 nan 8.370 nan 0.000 0.459 36 P HA -0.193 nan 4.420 nan 0.000 0.216 36 P C 1.382 178.827 177.300 0.242 0.000 1.153 36 P CA 0.621 63.827 63.100 0.177 0.000 0.858 36 P CB 0.166 31.923 31.700 0.095 0.000 0.789 37 V N 0.057 120.095 119.914 0.206 0.000 2.358 37 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 37 V C 2.495 178.745 176.094 0.261 0.000 1.047 37 V CA 1.776 64.202 62.300 0.211 0.000 1.035 37 V CB -1.096 30.838 31.823 0.186 0.000 0.658 37 V HN 0.189 nan 8.190 nan 0.000 0.452 38 E N 0.131 120.442 120.200 0.185 0.000 2.077 38 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 38 E C 2.314 178.989 176.600 0.125 0.000 0.989 38 E CA 1.323 57.805 56.400 0.136 0.000 0.800 38 E CB -0.180 29.556 29.700 0.060 0.000 0.746 38 E HN 0.561 nan 8.360 nan 0.000 0.452 39 A N 0.633 123.564 122.820 0.185 0.000 1.873 39 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 39 A C 2.437 180.100 177.584 0.132 0.000 1.193 39 A CA 1.825 54.011 52.037 0.248 0.000 0.629 39 A CB -0.951 18.222 19.000 0.289 0.000 0.826 39 A HN 0.215 nan 8.150 nan 0.000 0.447 40 V N -0.322 119.642 119.914 0.083 0.000 2.282 40 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 40 V C 2.366 178.346 176.094 -0.190 0.000 1.057 40 V CA 2.662 64.912 62.300 -0.083 0.000 1.032 40 V CB -1.268 30.408 31.823 -0.245 0.000 0.645 40 V HN 0.757 nan 8.190 nan 0.000 0.447 41 H N 0.100 119.135 119.070 -0.060 0.000 2.321 41 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 41 H C 2.381 177.604 175.328 -0.175 0.000 1.087 41 H CA 1.539 57.524 56.048 -0.105 0.000 1.319 41 H CB -0.103 29.595 29.762 -0.106 0.000 1.379 41 H HN 0.270 nan 8.280 nan 0.000 0.501 42 K N 0.578 120.869 120.400 -0.181 0.000 2.057 42 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 42 K C 2.258 178.650 176.600 -0.348 0.000 1.049 42 K CA 0.959 56.931 56.287 -0.525 0.000 0.931 42 K CB -0.442 31.267 32.500 -1.319 0.000 0.714 42 K HN 0.310 nan 8.250 nan 0.000 0.440 43 L N 0.624 121.760 121.223 -0.146 0.000 2.093 43 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 43 L C 2.644 179.518 176.870 0.007 0.000 1.085 43 L CA 1.033 55.857 54.840 -0.026 0.000 0.755 43 L CB -0.646 41.449 42.059 0.059 0.000 0.904 43 L HN 0.124 nan 8.230 nan 0.000 0.435 44 A N -0.211 122.596 122.820 -0.022 0.000 1.940 44 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 44 A C 2.269 179.858 177.584 0.009 0.000 1.176 44 A CA 1.912 53.948 52.037 -0.002 0.000 0.631 44 A CB -0.492 18.477 19.000 -0.052 0.000 0.814 44 A HN 0.478 nan 8.150 nan 0.000 0.446 45 E N 0.056 120.235 120.200 -0.034 0.000 2.106 45 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 45 E C 1.856 178.450 176.600 -0.011 0.000 0.984 45 E CA 1.397 57.773 56.400 -0.039 0.000 0.806 45 E CB -0.240 29.397 29.700 -0.105 0.000 0.750 45 E HN 0.816 nan 8.360 nan 0.000 0.458 46 I N -3.924 116.644 120.570 -0.004 0.000 3.428 46 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 46 I C 1.258 177.440 176.117 0.110 0.000 1.287 46 I CA 0.966 62.292 61.300 0.043 0.000 1.396 46 I CB 0.439 38.464 38.000 0.042 0.000 1.062 46 I HN 0.211 nan 8.210 nan 0.000 0.471 47 G N 1.184 110.067 108.800 0.139 0.000 2.192 47 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.193 47 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.193 47 G C 0.398 175.488 174.900 0.317 0.000 0.999 47 G CA -0.158 45.066 45.100 0.208 0.000 0.659 47 G HN 0.834 nan 8.290 nan 0.000 0.503 48 A N 0.038 123.068 122.820 0.350 0.000 2.445 48 A HA 0.579 4.899 4.320 -0.000 0.000 0.242 48 A C 0.743 178.555 177.584 0.380 0.000 1.075 48 A CA 0.999 53.323 52.037 0.478 0.000 0.777 48 A CB 0.161 19.463 19.000 0.503 0.000 1.013 48 A HN 1.610 nan 8.150 nan 0.000 0.493 49 Y N 0.846 121.258 120.300 0.186 0.000 2.481 49 Y HA 0.517 5.067 4.550 -0.000 0.000 0.258 49 Y C 0.538 176.491 175.900 0.089 0.000 1.103 49 Y CA -0.285 57.869 58.100 0.091 0.000 1.287 49 Y CB -0.239 38.238 38.460 0.028 0.000 1.108 49 Y HN 0.759 nan 8.280 nan 0.000 0.529 50 G N 0.612 109.327 108.800 -0.142 0.000 2.684 50 G HA2 0.558 4.518 3.960 -0.000 0.000 0.290 50 G HA3 0.558 4.518 3.960 -0.000 0.000 0.290 50 G C -2.218 172.748 174.900 0.109 0.000 1.425 50 G CA -0.746 44.202 45.100 -0.253 0.000 0.822 50 G HN 0.287 nan 8.290 nan 0.000 0.482 51 I N 0.226 120.879 120.570 0.138 0.000 2.769 51 I HA 0.790 4.960 4.170 -0.000 0.000 0.298 51 I C -0.005 176.323 176.117 0.351 0.000 1.128 51 I CA -0.590 60.885 61.300 0.290 0.000 1.031 51 I CB 2.571 40.752 38.000 0.303 0.000 1.235 51 I HN 0.863 nan 8.210 nan 0.000 0.423 52 T N 2.700 117.498 114.554 0.407 0.000 2.887 52 T HA 0.842 5.192 4.350 -0.000 0.000 0.292 52 T C -0.829 174.257 174.700 0.645 0.000 1.087 52 T CA -0.552 61.790 62.100 0.403 0.000 1.009 52 T CB 1.945 70.956 68.868 0.238 0.000 1.203 52 T HN 0.711 nan 8.240 nan 0.000 0.518 53 F N -1.983 118.208 119.950 0.403 0.000 2.770 53 F HA 0.678 5.205 4.527 -0.000 0.000 0.313 53 F C -1.486 174.437 175.800 0.205 0.000 1.154 53 F CA -1.431 56.863 58.000 0.490 0.000 0.923 53 F CB 0.344 39.495 39.000 0.252 0.000 1.301 53 F HN 0.772 nan 8.300 nan 0.000 0.449 54 H N 1.178 120.463 119.070 0.358 0.000 2.482 54 H HA 0.274 4.830 4.556 -0.000 0.000 0.344 54 H C 0.420 175.918 175.328 0.284 0.000 1.151 54 H CA 0.368 56.466 56.048 0.082 0.000 1.300 54 H CB 1.043 30.807 29.762 0.003 0.000 1.494 54 H HN 0.674 nan 8.280 nan 0.000 0.542 55 D N 0.950 121.511 120.400 0.270 0.000 2.127 55 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 55 D C 0.739 177.208 176.300 0.282 0.000 1.000 55 D CA 1.620 55.794 54.000 0.291 0.000 0.839 55 D CB -0.378 40.515 40.800 0.155 0.000 0.955 55 D HN 0.538 nan 8.370 nan 0.000 0.446 56 D N 0.276 120.809 120.400 0.223 0.000 2.378 56 D HA -0.075 4.565 4.640 -0.000 0.000 0.222 56 D C 1.207 177.618 176.300 0.185 0.000 0.980 56 D CA 0.631 54.743 54.000 0.186 0.000 0.907 56 D CB -0.159 40.735 40.800 0.158 0.000 0.899 56 D HN 0.341 nan 8.370 nan 0.000 0.527 57 D N -0.164 120.395 120.400 0.265 0.000 2.162 57 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 57 D C 2.073 178.454 176.300 0.135 0.000 0.964 57 D CA 0.201 54.366 54.000 0.275 0.000 0.847 57 D CB 0.000 41.086 40.800 0.476 0.000 0.988 57 D HN 0.175 nan 8.370 nan 0.000 0.480 58 L N 0.378 121.628 121.223 0.045 0.000 2.071 58 L HA 0.045 4.385 4.340 -0.000 0.000 0.201 58 L C 0.387 177.201 176.870 -0.093 0.000 1.076 58 L CA 0.965 55.678 54.840 -0.212 0.000 0.755 58 L CB 0.229 41.884 42.059 -0.673 0.000 0.915 58 L HN -0.260 nan 8.230 nan 0.000 0.445 59 V N 1.477 121.385 119.914 -0.010 0.000 2.334 59 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 59 V C -2.244 173.891 176.094 0.068 0.000 1.016 59 V CA -1.739 60.571 62.300 0.017 0.000 0.832 59 V CB 0.714 32.547 31.823 0.016 0.000 0.999 59 V HN 0.141 nan 8.190 nan 0.000 0.439 60 P HA -0.045 nan 4.420 nan 0.000 0.262 60 P C -0.208 177.173 177.300 0.134 0.000 1.182 60 P CA 0.023 63.191 63.100 0.113 0.000 0.761 60 P CB 0.171 31.923 31.700 0.086 0.000 0.795 61 F N 3.425 123.409 119.950 0.058 0.000 2.612 61 F HA 0.220 4.747 4.527 -0.000 0.000 0.389 61 F C 1.414 177.252 175.800 0.063 0.000 1.055 61 F CA 1.568 59.611 58.000 0.071 0.000 1.232 61 F CB -0.297 38.763 39.000 0.100 0.000 1.044 61 F HN 0.659 nan 8.300 nan 0.000 0.560 62 G N 3.733 112.197 108.800 -0.561 0.000 2.289 62 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.280 62 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.280 62 G C -0.198 174.624 174.900 -0.130 0.000 1.089 62 G CA 0.082 44.962 45.100 -0.368 0.000 0.939 62 G HN 0.837 nan 8.290 nan 0.000 0.499 63 S N 0.090 115.725 115.700 -0.107 0.000 2.541 63 S HA 0.534 5.004 4.470 -0.000 0.000 0.283 63 S C 0.466 175.038 174.600 -0.048 0.000 1.196 63 S CA -0.093 58.081 58.200 -0.043 0.000 1.062 63 S CB 1.047 64.236 63.200 -0.018 0.000 1.009 63 S HN 0.695 nan 8.310 nan 0.000 0.502 64 D N 1.112 121.496 120.400 -0.026 0.000 2.360 64 D HA 0.470 5.110 4.640 -0.000 0.000 0.242 64 D C 1.191 177.484 176.300 -0.012 0.000 1.184 64 D CA -0.380 53.608 54.000 -0.020 0.000 0.930 64 D CB 0.506 41.300 40.800 -0.010 0.000 1.161 64 D HN 0.367 nan 8.370 nan 0.000 0.447 65 A N 0.859 123.674 122.820 -0.007 0.000 1.892 65 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 65 A C 2.502 180.090 177.584 0.008 0.000 1.188 65 A CA 3.193 55.231 52.037 0.002 0.000 0.631 65 A CB -1.861 17.142 19.000 0.006 0.000 0.822 65 A HN 0.752 nan 8.150 nan 0.000 0.447 66 Q N -1.224 118.581 119.800 0.007 0.000 2.030 66 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 66 Q C 2.221 178.228 176.000 0.012 0.000 0.986 66 Q CA 2.637 58.447 55.803 0.011 0.000 0.843 66 Q CB -1.974 26.770 28.738 0.010 0.000 0.904 66 Q HN 0.746 nan 8.270 nan 0.000 0.420 67 T N 0.202 114.761 114.554 0.009 0.000 2.622 67 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 67 T C 1.990 176.696 174.700 0.011 0.000 1.047 67 T CA 1.491 63.597 62.100 0.010 0.000 1.159 67 T CB -0.360 68.513 68.868 0.008 0.000 0.863 67 T HN 0.677 nan 8.240 nan 0.000 0.422 68 R N 1.105 121.609 120.500 0.007 0.000 2.112 68 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 68 R C 2.043 178.353 176.300 0.017 0.000 1.137 68 R CA 2.261 58.366 56.100 0.009 0.000 0.944 68 R CB -0.472 29.832 30.300 0.007 0.000 0.857 68 R HN 0.273 nan 8.270 nan 0.000 0.435 69 D N -0.775 119.638 120.400 0.022 0.000 2.123 69 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 69 D C 1.726 178.045 176.300 0.031 0.000 0.992 69 D CA 1.597 55.615 54.000 0.029 0.000 0.833 69 D CB -0.601 40.215 40.800 0.026 0.000 0.954 69 D HN 0.561 nan 8.370 nan 0.000 0.455 70 G N 0.756 109.571 108.800 0.026 0.000 2.433 70 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 70 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 70 G C 1.842 176.763 174.900 0.035 0.000 1.186 70 G CA 0.451 45.567 45.100 0.028 0.000 0.779 70 G HN 0.274 nan 8.290 nan 0.000 0.543 71 I N 0.589 121.175 120.570 0.027 0.000 2.179 71 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 71 I C 2.694 178.841 176.117 0.051 0.000 1.088 71 I CA 0.861 62.176 61.300 0.024 0.000 1.357 71 I CB -0.212 37.780 38.000 -0.013 0.000 1.051 71 I HN 0.158 nan 8.210 nan 0.000 0.409 72 I N 0.721 121.318 120.570 0.046 0.000 2.163 72 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 72 I C 2.813 179.010 176.117 0.132 0.000 1.085 72 I CA 1.465 62.822 61.300 0.095 0.000 1.347 72 I CB -0.567 37.478 38.000 0.075 0.000 1.044 72 I HN 0.196 nan 8.210 nan 0.000 0.408 73 A N 0.913 123.783 122.820 0.083 0.000 1.908 73 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 73 A C 2.431 180.055 177.584 0.066 0.000 1.181 73 A CA 2.118 54.194 52.037 0.064 0.000 0.627 73 A CB -1.476 17.552 19.000 0.045 0.000 0.818 73 A HN 0.490 nan 8.150 nan 0.000 0.445 74 G N -1.792 107.057 108.800 0.082 0.000 2.403 74 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 74 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 74 G C 1.426 176.389 174.900 0.106 0.000 1.154 74 G CA 1.010 46.159 45.100 0.082 0.000 0.784 74 G HN 0.452 nan 8.290 nan 0.000 0.538 75 F N 1.871 121.804 119.950 -0.027 0.000 2.102 75 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 75 F C 2.658 178.433 175.800 -0.042 0.000 1.105 75 F CA 1.580 59.548 58.000 -0.053 0.000 1.239 75 F CB -0.053 38.882 39.000 -0.107 0.000 0.991 75 F HN 0.014 nan 8.300 nan 0.000 0.474 76 K N 0.177 120.564 120.400 -0.022 0.000 2.097 76 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 76 K C 2.101 178.626 176.600 -0.126 0.000 1.049 76 K CA 1.453 57.679 56.287 -0.102 0.000 0.933 76 K CB -0.282 32.218 32.500 -0.001 0.000 0.717 76 K HN 0.309 nan 8.250 nan 0.000 0.442 77 K N 0.807 121.166 120.400 -0.069 0.000 2.002 77 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 77 K C 2.317 178.865 176.600 -0.087 0.000 1.048 77 K CA 1.338 57.595 56.287 -0.050 0.000 0.930 77 K CB -0.217 32.281 32.500 -0.003 0.000 0.714 77 K HN 0.132 nan 8.250 nan 0.000 0.438 78 A N 1.414 124.159 122.820 -0.126 0.000 1.908 78 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 78 A C 2.121 179.502 177.584 -0.340 0.000 1.181 78 A CA 1.399 53.308 52.037 -0.213 0.000 0.627 78 A CB -0.685 18.185 19.000 -0.216 0.000 0.818 78 A HN 0.188 nan 8.150 nan 0.000 0.445 79 L N -0.845 120.148 121.223 -0.383 0.000 2.056 79 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 79 L C 2.289 179.038 176.870 -0.202 0.000 1.078 79 L CA 1.369 56.006 54.840 -0.338 0.000 0.749 79 L CB -0.729 41.104 42.059 -0.377 0.000 0.901 79 L HN 0.293 nan 8.230 nan 0.000 0.433 80 D N 0.306 120.611 120.400 -0.159 0.000 2.103 80 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 80 D C 2.104 178.361 176.300 -0.073 0.000 0.997 80 D CA 1.517 55.460 54.000 -0.094 0.000 0.833 80 D CB 0.013 40.773 40.800 -0.066 0.000 0.961 80 D HN 0.287 nan 8.370 nan 0.000 0.447 81 E N -0.825 119.334 120.200 -0.068 0.000 2.085 81 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 81 E C 1.953 178.528 176.600 -0.042 0.000 0.994 81 E CA 1.928 58.311 56.400 -0.027 0.000 0.801 81 E CB 0.105 29.821 29.700 0.027 0.000 0.743 81 E HN 0.395 nan 8.360 nan 0.000 0.453 82 T N -4.260 110.226 114.554 -0.113 0.000 3.051 82 T HA 0.207 4.557 4.350 -0.000 0.000 0.255 82 T C 1.545 176.196 174.700 -0.082 0.000 1.085 82 T CA 0.516 62.548 62.100 -0.113 0.000 1.109 82 T CB 0.616 69.349 68.868 -0.226 0.000 0.921 82 T HN 0.294 nan 8.240 nan 0.000 0.488 83 G N 0.875 109.621 108.800 -0.090 0.000 2.157 83 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 83 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 83 G C -0.215 174.639 174.900 -0.076 0.000 0.979 83 G CA 0.024 45.085 45.100 -0.065 0.000 0.650 83 G HN 0.553 nan 8.290 nan 0.000 0.529 84 L N 0.943 122.099 121.223 -0.113 0.000 2.418 84 L HA 0.789 5.129 4.340 -0.000 0.000 0.265 84 L C 1.044 177.818 176.870 -0.160 0.000 1.143 84 L CA -0.541 54.223 54.840 -0.127 0.000 0.809 84 L CB 1.172 43.161 42.059 -0.117 0.000 1.124 84 L HN 0.428 nan 8.230 nan 0.000 0.456 85 I N -0.964 119.481 120.570 -0.209 0.000 3.133 85 I HA 0.674 4.844 4.170 -0.000 0.000 0.311 85 I C -0.959 175.081 176.117 -0.128 0.000 1.072 85 I CA -0.982 60.207 61.300 -0.184 0.000 1.015 85 I CB 2.128 39.991 38.000 -0.230 0.000 1.233 85 I HN 0.090 nan 8.210 nan 0.000 0.473 86 V N 3.227 123.115 119.914 -0.045 0.000 2.266 86 V HA 0.307 4.427 4.120 -0.000 0.000 0.271 86 V C -1.822 174.265 176.094 -0.011 0.000 1.032 86 V CA -0.960 61.378 62.300 0.062 0.000 0.806 86 V CB 0.551 32.502 31.823 0.214 0.000 1.052 86 V HN 0.712 nan 8.190 nan 0.000 0.449 87 P HA 0.012 nan 4.420 nan 0.000 0.220 87 P C 0.332 177.612 177.300 -0.032 0.000 1.152 87 P CA 1.004 64.090 63.100 -0.022 0.000 0.812 87 P CB 0.439 32.167 31.700 0.046 0.000 0.792 88 M N 0.084 119.649 119.600 -0.058 0.000 2.520 88 M HA 0.419 4.899 4.480 -0.000 0.000 0.283 88 M C -1.908 174.274 176.300 -0.196 0.000 1.237 88 M CA -1.124 54.079 55.300 -0.163 0.000 0.885 88 M CB 2.573 34.996 32.600 -0.294 0.000 1.727 88 M HN -0.252 nan 8.290 nan 0.000 0.468 89 V N 0.066 119.819 119.914 -0.268 0.000 3.078 89 V HA 0.978 5.098 4.120 -0.000 0.000 0.311 89 V C -0.907 175.002 176.094 -0.309 0.000 1.138 89 V CA -0.335 61.715 62.300 -0.416 0.000 1.007 89 V CB 1.735 33.251 31.823 -0.513 0.000 1.045 89 V HN 1.014 nan 8.190 nan 0.000 0.432 90 T N 0.848 115.190 114.554 -0.353 0.000 2.841 90 T HA 0.738 5.088 4.350 -0.000 0.000 0.296 90 T C -0.746 173.863 174.700 -0.152 0.000 1.166 90 T CA -0.048 61.912 62.100 -0.233 0.000 1.007 90 T CB 2.181 70.868 68.868 -0.301 0.000 1.253 90 T HN 1.130 nan 8.240 nan 0.000 0.511 91 T N 3.126 117.671 114.554 -0.014 0.000 2.841 91 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 91 T C -0.502 174.242 174.700 0.074 0.000 1.000 91 T CA -0.763 61.350 62.100 0.021 0.000 0.977 91 T CB 1.162 70.009 68.868 -0.035 0.000 0.979 91 T HN 0.560 nan 8.240 nan 0.000 0.446 92 N N 3.052 121.730 118.700 -0.038 0.000 2.415 92 N HA 0.175 4.915 4.740 -0.000 0.000 0.246 92 N C -0.273 174.913 175.510 -0.541 0.000 1.078 92 N CA -0.331 52.461 53.050 -0.431 0.000 0.942 92 N CB 0.168 38.277 38.487 -0.629 0.000 1.140 92 N HN 0.583 nan 8.380 nan 0.000 0.501 93 L N 4.389 125.240 121.223 -0.620 0.000 3.141 93 L HA 0.268 4.608 4.340 -0.000 0.000 0.267 93 L C 0.125 176.567 176.870 -0.715 0.000 1.281 93 L CA -0.167 54.024 54.840 -1.081 0.000 1.037 93 L CB -0.341 41.089 42.059 -1.048 0.000 1.407 93 L HN 0.487 nan 8.230 nan 0.000 0.566 94 F N -4.979 114.784 119.950 -0.312 0.000 2.815 94 F HA 0.251 4.778 4.527 -0.000 0.000 0.328 94 F C 1.750 177.566 175.800 0.028 0.000 0.982 94 F CA -0.200 57.708 58.000 -0.153 0.000 1.154 94 F CB -0.283 38.588 39.000 -0.216 0.000 0.980 94 F HN -0.259 nan 8.300 nan 0.000 0.603 95 T N -0.235 114.212 114.554 -0.179 0.000 2.770 95 T HA -0.090 4.260 4.350 -0.000 0.000 0.258 95 T C 0.695 175.384 174.700 -0.019 0.000 1.039 95 T CA 1.220 63.293 62.100 -0.045 0.000 1.143 95 T CB -0.552 68.207 68.868 -0.182 0.000 0.866 95 T HN 0.276 nan 8.240 nan 0.000 0.428 96 H N 2.563 121.563 119.070 -0.116 0.000 2.972 96 H HA 0.022 4.578 4.556 -0.000 0.000 0.343 96 H C -1.829 173.389 175.328 -0.183 0.000 1.054 96 H CA -1.473 54.412 56.048 -0.271 0.000 1.412 96 H CB 1.156 30.608 29.762 -0.518 0.000 1.385 96 H HN -0.026 nan 8.280 nan 0.000 0.600 97 P HA -0.198 nan 4.420 nan 0.000 0.218 97 P C 1.690 178.960 177.300 -0.050 0.000 1.146 97 P CA 0.764 63.756 63.100 -0.178 0.000 0.820 97 P CB 0.196 31.736 31.700 -0.268 0.000 0.778 98 V N -1.518 118.423 119.914 0.045 0.000 2.568 98 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 98 V C 1.318 177.265 176.094 -0.245 0.000 1.072 98 V CA 1.692 63.868 62.300 -0.206 0.000 1.084 98 V CB -1.014 30.525 31.823 -0.473 0.000 0.676 98 V HN -0.032 nan 8.190 nan 0.000 0.469 99 F N 1.018 121.002 119.950 0.056 0.000 2.692 99 F HA 0.202 4.729 4.527 -0.000 0.000 0.303 99 F C 1.973 177.755 175.800 -0.031 0.000 1.114 99 F CA 0.072 58.069 58.000 -0.005 0.000 1.361 99 F CB -0.767 38.212 39.000 -0.035 0.000 1.063 99 F HN 0.311 nan 8.300 nan 0.000 0.550 100 K N -0.452 120.014 120.400 0.111 0.000 2.211 100 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 100 K C 0.910 177.531 176.600 0.034 0.000 1.047 100 K CA 2.075 58.393 56.287 0.053 0.000 0.935 100 K CB -0.206 32.303 32.500 0.015 0.000 0.728 100 K HN 0.155 nan 8.250 nan 0.000 0.452 101 D N 0.230 120.656 120.400 0.042 0.000 2.395 101 D HA 0.195 4.835 4.640 -0.000 0.000 0.213 101 D C 0.002 176.304 176.300 0.003 0.000 1.110 101 D CA 0.648 54.659 54.000 0.018 0.000 0.835 101 D CB 0.898 41.711 40.800 0.021 0.000 0.965 101 D HN 0.472 nan 8.370 nan 0.000 0.505 102 G N -1.958 106.853 108.800 0.018 0.000 2.423 102 G HA2 0.257 4.217 3.960 -0.000 0.000 0.684 102 G HA3 0.257 4.217 3.960 -0.000 0.000 0.684 102 G C 0.462 175.388 174.900 0.044 0.000 1.309 102 G CA -0.374 44.690 45.100 -0.060 0.000 0.950 102 G HN 0.262 nan 8.290 nan 0.000 0.587 103 G N -1.110 107.604 108.800 -0.142 0.000 2.571 103 G HA2 0.444 4.404 3.960 -0.000 0.000 0.225 103 G HA3 0.444 4.404 3.960 -0.000 0.000 0.225 103 G C 1.370 176.230 174.900 -0.066 0.000 1.731 103 G CA 1.037 46.024 45.100 -0.188 0.000 0.858 103 G HN 0.529 nan 8.290 nan 0.000 0.611 104 F N 2.044 121.855 119.950 -0.231 0.000 2.216 104 F HA 0.038 4.565 4.527 -0.000 0.000 0.300 104 F C 2.728 178.409 175.800 -0.198 0.000 1.085 104 F CA 1.433 59.289 58.000 -0.240 0.000 1.326 104 F CB -0.721 38.021 39.000 -0.429 0.000 1.027 104 F HN 0.283 nan 8.300 nan 0.000 0.497 105 T N -3.845 110.681 114.554 -0.047 0.000 3.266 105 T HA 0.233 4.583 4.350 -0.000 0.000 0.278 105 T C 0.502 175.195 174.700 -0.011 0.000 1.010 105 T CA -0.195 61.884 62.100 -0.035 0.000 0.909 105 T CB -0.413 68.404 68.868 -0.084 0.000 1.122 105 T HN 0.009 nan 8.240 nan 0.000 0.536 106 S N 1.204 116.915 115.700 0.018 0.000 2.563 106 S HA 0.105 4.575 4.470 -0.000 0.000 0.284 106 S C 1.395 176.014 174.600 0.032 0.000 1.331 106 S CA -0.404 57.817 58.200 0.035 0.000 1.047 106 S CB 0.175 63.421 63.200 0.077 0.000 0.859 106 S HN 0.457 nan 8.310 nan 0.000 0.514 107 N N 2.324 121.039 118.700 0.025 0.000 2.223 107 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 107 N C 0.213 175.738 175.510 0.025 0.000 1.016 107 N CA 0.771 53.834 53.050 0.023 0.000 0.863 107 N CB -0.333 38.166 38.487 0.020 0.000 0.983 107 N HN 0.684 nan 8.380 nan 0.000 0.429 108 D N 0.667 121.084 120.400 0.028 0.000 2.338 108 D HA 0.003 4.643 4.640 -0.000 0.000 0.255 108 D C 1.114 177.438 176.300 0.040 0.000 1.237 108 D CA -0.075 53.941 54.000 0.026 0.000 0.883 108 D CB 0.808 41.618 40.800 0.017 0.000 1.087 108 D HN 0.080 nan 8.370 nan 0.000 0.485 109 R N 2.439 122.960 120.500 0.034 0.000 2.105 109 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 109 R C 2.063 178.396 176.300 0.055 0.000 1.135 109 R CA 1.881 58.006 56.100 0.042 0.000 0.967 109 R CB 0.011 30.329 30.300 0.030 0.000 0.861 109 R HN 0.487 nan 8.270 nan 0.000 0.442 110 S N -0.639 115.086 115.700 0.042 0.000 2.402 110 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 110 S C 1.957 176.610 174.600 0.089 0.000 1.021 110 S CA 1.250 59.478 58.200 0.047 0.000 0.974 110 S CB -0.215 62.990 63.200 0.009 0.000 0.800 110 S HN 0.167 nan 8.310 nan 0.000 0.484 111 V N 2.472 122.439 119.914 0.089 0.000 2.427 111 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 111 V C 2.912 179.155 176.094 0.248 0.000 1.051 111 V CA 1.891 64.287 62.300 0.159 0.000 1.048 111 V CB -0.814 31.076 31.823 0.111 0.000 0.666 111 V HN 0.486 nan 8.190 nan 0.000 0.456 112 R N 0.193 120.798 120.500 0.175 0.000 2.091 112 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 112 R C 2.514 178.929 176.300 0.192 0.000 1.136 112 R CA 1.592 57.803 56.100 0.185 0.000 0.959 112 R CB -0.427 29.948 30.300 0.125 0.000 0.856 112 R HN 0.489 nan 8.270 nan 0.000 0.437 113 R N -0.375 120.218 120.500 0.155 0.000 2.081 113 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 113 R C 2.218 178.619 176.300 0.169 0.000 1.131 113 R CA 1.602 57.781 56.100 0.131 0.000 0.960 113 R CB -0.513 29.845 30.300 0.097 0.000 0.856 113 R HN 0.266 nan 8.270 nan 0.000 0.436 114 Y N 1.454 121.807 120.300 0.088 0.000 2.145 114 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 114 Y C 2.309 178.314 175.900 0.175 0.000 1.145 114 Y CA 1.136 59.294 58.100 0.096 0.000 1.148 114 Y CB -0.537 37.950 38.460 0.045 0.000 0.981 114 Y HN 0.043 nan 8.280 nan 0.000 0.507 115 A N 0.539 123.433 122.820 0.124 0.000 1.908 115 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 115 A C 2.336 179.963 177.584 0.072 0.000 1.181 115 A CA 2.110 54.171 52.037 0.039 0.000 0.627 115 A CB -1.182 17.858 19.000 0.067 0.000 0.818 115 A HN 0.588 nan 8.150 nan 0.000 0.445 116 I N -1.211 119.476 120.570 0.194 0.000 2.252 116 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 116 I C 2.714 178.850 176.117 0.031 0.000 1.102 116 I CA 0.937 62.344 61.300 0.178 0.000 1.385 116 I CB -0.365 37.681 38.000 0.077 0.000 1.064 116 I HN 0.212 nan 8.210 nan 0.000 0.414 117 R N 1.064 121.549 120.500 -0.025 0.000 2.083 117 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 117 R C 2.187 178.429 176.300 -0.096 0.000 1.137 117 R CA 1.333 57.395 56.100 -0.063 0.000 0.951 117 R CB -0.730 29.553 30.300 -0.028 0.000 0.851 117 R HN 0.374 nan 8.270 nan 0.000 0.434 118 K N 0.541 120.827 120.400 -0.190 0.000 2.103 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 118 K C 1.975 178.537 176.600 -0.063 0.000 1.048 118 K CA 1.266 57.448 56.287 -0.175 0.000 0.930 118 K CB 0.122 32.442 32.500 -0.300 0.000 0.716 118 K HN -0.035 nan 8.250 nan 0.000 0.444 119 V N 1.456 121.361 119.914 -0.016 0.000 2.379 119 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 119 V C 2.235 178.372 176.094 0.071 0.000 1.044 119 V CA 1.272 63.608 62.300 0.059 0.000 1.036 119 V CB -0.327 31.603 31.823 0.179 0.000 0.664 119 V HN 0.303 nan 8.190 nan 0.000 0.453 120 L N -0.126 121.106 121.223 0.015 0.000 2.013 120 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 120 L C 2.761 179.662 176.870 0.052 0.000 1.073 120 L CA 2.098 56.905 54.840 -0.055 0.000 0.753 120 L CB -0.622 41.273 42.059 -0.274 0.000 0.890 120 L HN 0.267 nan 8.230 nan 0.000 0.432 121 R N -0.170 120.346 120.500 0.027 0.000 2.096 121 R HA -0.239 4.101 4.340 -0.000 0.000 0.235 121 R C 2.322 178.667 176.300 0.075 0.000 1.127 121 R CA 1.684 57.819 56.100 0.058 0.000 0.968 121 R CB -0.041 30.274 30.300 0.026 0.000 0.861 121 R HN 0.256 nan 8.270 nan 0.000 0.440 122 Q N 0.234 120.070 119.800 0.060 0.000 2.187 122 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 122 Q C 1.925 177.947 176.000 0.036 0.000 0.957 122 Q CA 1.551 57.380 55.803 0.043 0.000 0.857 122 Q CB -0.019 28.728 28.738 0.015 0.000 0.929 122 Q HN 0.346 nan 8.270 nan 0.000 0.453 123 M N 0.183 119.843 119.600 0.100 0.000 2.108 123 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 123 M C 1.239 177.528 176.300 -0.019 0.000 1.066 123 M CA 1.653 57.026 55.300 0.122 0.000 1.107 123 M CB -0.260 32.563 32.600 0.373 0.000 1.356 123 M HN 0.173 nan 8.290 nan 0.000 0.406 124 D N 0.539 121.007 120.400 0.113 0.000 2.097 124 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 124 D C 1.879 178.136 176.300 -0.072 0.000 0.989 124 D CA 1.191 55.213 54.000 0.037 0.000 0.827 124 D CB -0.487 40.431 40.800 0.197 0.000 0.966 124 D HN 0.225 nan 8.370 nan 0.000 0.456 125 L N 1.077 122.306 121.223 0.010 0.000 2.083 125 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 125 L C 2.139 179.012 176.870 0.005 0.000 1.083 125 L CA 2.091 56.957 54.840 0.044 0.000 0.752 125 L CB -0.982 41.145 42.059 0.115 0.000 0.899 125 L HN 0.041 nan 8.230 nan 0.000 0.433 126 G N -0.865 107.895 108.800 -0.066 0.000 2.459 126 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 126 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 126 G C 1.628 176.424 174.900 -0.173 0.000 1.183 126 G CA 1.010 46.042 45.100 -0.113 0.000 0.776 126 G HN 0.655 nan 8.290 nan 0.000 0.552 127 A N 0.696 123.302 122.820 -0.357 0.000 1.892 127 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 127 A C 2.188 179.625 177.584 -0.245 0.000 1.188 127 A CA 2.179 53.920 52.037 -0.494 0.000 0.631 127 A CB -0.571 17.622 19.000 -1.345 0.000 0.822 127 A HN 0.509 nan 8.150 nan 0.000 0.447 128 E N -0.356 119.742 120.200 -0.169 0.000 2.153 128 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 128 E C 1.571 178.164 176.600 -0.010 0.000 0.988 128 E CA 0.901 57.269 56.400 -0.054 0.000 0.811 128 E CB -0.144 29.553 29.700 -0.006 0.000 0.746 128 E HN 0.651 nan 8.360 nan 0.000 0.466 129 L N -0.769 120.461 121.223 0.012 0.000 2.591 129 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 129 L C 1.358 178.234 176.870 0.010 0.000 1.133 129 L CA 0.453 55.326 54.840 0.056 0.000 0.880 129 L CB 0.309 42.470 42.059 0.170 0.000 1.033 129 L HN 0.400 nan 8.230 nan 0.000 0.450 130 G N 0.299 109.078 108.800 -0.034 0.000 2.141 130 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 130 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 130 G C 0.391 175.256 174.900 -0.060 0.000 0.982 130 G CA -0.001 45.071 45.100 -0.048 0.000 0.662 130 G HN 0.470 nan 8.290 nan 0.000 0.527 131 A N -0.676 122.102 122.820 -0.070 0.000 2.445 131 A HA 0.707 5.027 4.320 -0.000 0.000 0.242 131 A C 1.170 178.685 177.584 -0.115 0.000 1.075 131 A CA 1.266 53.251 52.037 -0.087 0.000 0.777 131 A CB 0.499 19.437 19.000 -0.104 0.000 1.013 131 A HN 0.290 nan 8.150 nan 0.000 0.493 132 K N -0.203 120.131 120.400 -0.111 0.000 2.335 132 K HA 0.154 4.473 4.320 -0.000 0.000 0.195 132 K C -0.072 176.420 176.600 -0.180 0.000 1.058 132 K CA 1.066 57.275 56.287 -0.131 0.000 0.988 132 K CB 0.591 33.031 32.500 -0.101 0.000 0.880 132 K HN 0.718 nan 8.250 nan 0.000 0.513 133 T N 0.427 114.879 114.554 -0.170 0.000 2.876 133 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 133 T C -1.503 173.064 174.700 -0.222 0.000 1.014 133 T CA -0.709 61.273 62.100 -0.196 0.000 0.986 133 T CB 1.846 70.641 68.868 -0.121 0.000 1.021 133 T HN -0.129 nan 8.240 nan 0.000 0.458 134 L N 4.011 125.090 121.223 -0.240 0.000 2.280 134 L HA 0.641 4.981 4.340 -0.000 0.000 0.287 134 L C -0.746 176.119 176.870 -0.008 0.000 1.023 134 L CA -0.461 54.301 54.840 -0.130 0.000 0.819 134 L CB 0.897 42.909 42.059 -0.078 0.000 1.212 134 L HN 0.463 nan 8.230 nan 0.000 0.420 135 V N 6.513 126.399 119.914 -0.046 0.000 2.567 135 V HA 0.398 4.518 4.120 -0.000 0.000 0.289 135 V C -0.118 176.059 176.094 0.139 0.000 1.049 135 V CA -0.384 61.930 62.300 0.023 0.000 0.969 135 V CB 1.592 33.360 31.823 -0.092 0.000 0.995 135 V HN 0.583 nan 8.190 nan 0.000 0.471 136 L N 4.782 126.150 121.223 0.241 0.000 2.372 136 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 136 L C -1.179 175.886 176.870 0.324 0.000 0.989 136 L CA -0.060 54.952 54.840 0.286 0.000 0.841 136 L CB 1.507 43.808 42.059 0.403 0.000 1.225 136 L HN 0.740 nan 8.230 nan 0.000 0.414 137 W N 3.923 125.276 121.300 0.088 0.000 2.299 137 W HA 0.607 5.267 4.660 -0.000 0.000 0.319 137 W C 0.535 177.056 176.519 0.003 0.000 1.008 137 W CA -1.351 56.028 57.345 0.057 0.000 1.384 137 W CB 1.640 31.113 29.460 0.022 0.000 1.220 137 W HN 0.511 nan 8.180 nan 0.000 0.402 138 G N 3.818 112.364 108.800 -0.423 0.000 3.458 138 G HA2 0.272 4.232 3.960 -0.000 0.000 0.256 138 G HA3 0.272 4.232 3.960 -0.000 0.000 0.256 138 G C 0.994 175.338 174.900 -0.927 0.000 0.938 138 G CA 0.067 44.827 45.100 -0.566 0.000 1.890 138 G HN 0.838 nan 8.290 nan 0.000 0.639 139 G N 1.257 109.021 108.800 -1.727 0.000 2.450 139 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 139 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 139 G C 1.690 176.150 174.900 -0.733 0.000 1.130 139 G CA 0.165 44.177 45.100 -1.814 0.000 0.760 139 G HN 0.454 nan 8.290 nan 0.000 0.557 140 R N 0.419 120.604 120.500 -0.526 0.000 2.362 140 R HA 0.122 4.462 4.340 -0.000 0.000 0.227 140 R C -0.294 175.867 176.300 -0.231 0.000 0.905 140 R CA -0.014 55.924 56.100 -0.271 0.000 1.067 140 R CB 0.386 30.596 30.300 -0.150 0.000 1.078 140 R HN 0.283 nan 8.270 nan 0.000 0.516 141 E N 1.448 121.475 120.200 -0.288 0.000 2.129 141 E HA 0.410 4.759 4.350 -0.000 0.000 0.283 141 E C 0.697 177.208 176.600 -0.148 0.000 1.080 141 E CA -0.016 56.255 56.400 -0.214 0.000 0.867 141 E CB 1.015 30.567 29.700 -0.247 0.000 1.056 141 E HN 0.358 nan 8.360 nan 0.000 0.404 142 G N 0.885 109.621 108.800 -0.106 0.000 2.441 142 G HA2 0.531 4.491 3.960 -0.000 0.000 0.222 142 G HA3 0.531 4.491 3.960 -0.000 0.000 0.222 142 G C -1.502 173.354 174.900 -0.074 0.000 1.254 142 G CA 0.001 45.047 45.100 -0.089 0.000 0.959 142 G HN 0.736 nan 8.290 nan 0.000 0.474 143 A N -1.864 120.903 122.820 -0.087 0.000 2.544 143 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 143 A C -0.241 177.237 177.584 -0.176 0.000 1.055 143 A CA 0.514 52.495 52.037 -0.092 0.000 0.651 143 A CB 0.982 19.952 19.000 -0.050 0.000 1.296 143 A HN 0.663 nan 8.150 nan 0.000 0.431 144 E N -0.854 119.158 120.200 -0.312 0.000 2.389 144 E HA 0.268 4.618 4.350 -0.000 0.000 0.199 144 E C -1.097 174.994 176.600 -0.848 0.000 0.978 144 E CA 1.033 57.047 56.400 -0.643 0.000 0.912 144 E CB 0.316 29.446 29.700 -0.950 0.000 0.907 144 E HN 0.514 nan 8.360 nan 0.000 0.494 145 Y N 0.091 120.386 120.300 -0.008 0.000 2.391 145 Y HA 0.274 4.824 4.550 -0.000 0.000 0.341 145 Y C 0.640 176.537 175.900 -0.005 0.000 0.965 145 Y CA -1.358 56.739 58.100 -0.005 0.000 1.067 145 Y CB 1.551 40.009 38.460 -0.004 0.000 1.199 145 Y HN -0.226 nan 8.280 nan 0.000 0.450 146 D N 0.600 121.072 120.400 0.120 0.000 2.123 146 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 146 D C 1.899 178.240 176.300 0.068 0.000 0.992 146 D CA 2.259 56.300 54.000 0.068 0.000 0.833 146 D CB -0.218 40.612 40.800 0.051 0.000 0.954 146 D HN 0.565 nan 8.370 nan 0.000 0.455 147 S N -0.129 115.619 115.700 0.080 0.000 2.555 147 S HA 0.142 4.612 4.470 -0.000 0.000 0.230 147 S C 1.761 176.395 174.600 0.057 0.000 0.978 147 S CA 0.582 58.814 58.200 0.054 0.000 0.934 147 S CB 0.118 63.340 63.200 0.037 0.000 0.766 147 S HN 0.223 nan 8.310 nan 0.000 0.533 148 A N 0.246 123.118 122.820 0.086 0.000 2.218 148 A HA 0.453 4.773 4.320 -0.000 0.000 0.209 148 A C 0.755 178.369 177.584 0.049 0.000 1.168 148 A CA 0.121 52.203 52.037 0.075 0.000 0.804 148 A CB -0.054 19.024 19.000 0.130 0.000 0.834 148 A HN 0.376 nan 8.150 nan 0.000 0.482 149 K N 0.867 121.291 120.400 0.039 0.000 2.565 149 K HA 0.229 4.549 4.320 -0.000 0.000 0.249 149 K C -1.875 174.739 176.600 0.022 0.000 0.958 149 K CA -0.495 55.807 56.287 0.024 0.000 0.806 149 K CB 1.140 33.648 32.500 0.013 0.000 1.194 149 K HN 0.048 nan 8.250 nan 0.000 0.434 150 D N 5.030 125.444 120.400 0.022 0.000 2.365 150 D HA 0.064 4.704 4.640 -0.000 0.000 0.237 150 D C 0.665 176.981 176.300 0.025 0.000 1.190 150 D CA -0.072 53.942 54.000 0.023 0.000 0.867 150 D CB 1.172 41.985 40.800 0.023 0.000 1.050 150 D HN 0.358 nan 8.370 nan 0.000 0.491 151 V N 3.708 123.637 119.914 0.025 0.000 2.343 151 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 151 V C 2.546 178.665 176.094 0.041 0.000 1.051 151 V CA 1.701 64.017 62.300 0.028 0.000 1.036 151 V CB -0.514 31.322 31.823 0.022 0.000 0.654 151 V HN 0.570 nan 8.190 nan 0.000 0.451 152 S N -0.308 115.416 115.700 0.039 0.000 2.359 152 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 152 S C 2.163 176.794 174.600 0.051 0.000 1.035 152 S CA 1.695 59.922 58.200 0.045 0.000 1.018 152 S CB -0.361 62.859 63.200 0.034 0.000 0.876 152 S HN 0.633 nan 8.310 nan 0.000 0.448 153 A N 1.076 123.921 122.820 0.042 0.000 1.933 153 A HA 0.179 4.498 4.320 -0.000 0.000 0.218 153 A C 2.386 180.003 177.584 0.055 0.000 1.175 153 A CA 1.838 53.900 52.037 0.041 0.000 0.628 153 A CB -1.197 17.822 19.000 0.031 0.000 0.814 153 A HN 0.687 nan 8.150 nan 0.000 0.444 154 A N -0.221 122.632 122.820 0.055 0.000 1.898 154 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 154 A C 2.133 179.791 177.584 0.124 0.000 1.181 154 A CA 1.428 53.504 52.037 0.065 0.000 0.620 154 A CB -0.566 18.458 19.000 0.040 0.000 0.819 154 A HN 0.467 nan 8.150 nan 0.000 0.442 155 L N -0.595 120.705 121.223 0.128 0.000 2.141 155 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 155 L C 1.978 178.991 176.870 0.239 0.000 1.094 155 L CA 1.166 56.129 54.840 0.205 0.000 0.763 155 L CB -0.590 41.574 42.059 0.176 0.000 0.908 155 L HN 0.284 nan 8.230 nan 0.000 0.437 156 D N -0.093 120.389 120.400 0.137 0.000 2.117 156 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 156 D C 2.371 178.724 176.300 0.089 0.000 0.982 156 D CA 0.917 54.970 54.000 0.088 0.000 0.828 156 D CB -0.056 40.774 40.800 0.049 0.000 0.967 156 D HN 0.117 nan 8.370 nan 0.000 0.464 157 R N -0.167 120.389 120.500 0.094 0.000 2.115 157 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 157 R C 2.160 178.513 176.300 0.089 0.000 1.111 157 R CA 0.429 56.568 56.100 0.065 0.000 0.976 157 R CB -0.814 29.515 30.300 0.049 0.000 0.870 157 R HN 0.328 nan 8.270 nan 0.000 0.445 158 Y N 1.896 122.219 120.300 0.039 0.000 2.163 158 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 158 Y C 2.611 178.551 175.900 0.067 0.000 1.136 158 Y CA 1.353 59.490 58.100 0.061 0.000 1.147 158 Y CB -0.357 38.118 38.460 0.025 0.000 0.987 158 Y HN -0.038 nan 8.280 nan 0.000 0.509 159 R N 0.514 121.217 120.500 0.338 0.000 2.073 159 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 159 R C 2.314 178.569 176.300 -0.074 0.000 1.134 159 R CA 1.916 58.036 56.100 0.033 0.000 0.952 159 R CB -0.503 29.748 30.300 -0.083 0.000 0.850 159 R HN 0.467 nan 8.270 nan 0.000 0.433 160 E N -0.151 120.024 120.200 -0.040 0.000 2.085 160 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 160 E C 1.737 178.254 176.600 -0.139 0.000 0.994 160 E CA 1.468 57.822 56.400 -0.076 0.000 0.801 160 E CB -0.155 29.517 29.700 -0.046 0.000 0.743 160 E HN 0.519 nan 8.360 nan 0.000 0.453 161 A N 1.041 123.725 122.820 -0.227 0.000 1.873 161 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 161 A C 2.243 179.601 177.584 -0.376 0.000 1.186 161 A CA 1.011 52.778 52.037 -0.450 0.000 0.616 161 A CB -0.590 17.754 19.000 -1.094 0.000 0.823 161 A HN 0.308 nan 8.150 nan 0.000 0.442 162 L N -0.263 120.797 121.223 -0.272 0.000 2.046 162 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 162 L C 2.304 179.091 176.870 -0.138 0.000 1.077 162 L CA 1.282 56.014 54.840 -0.180 0.000 0.747 162 L CB -0.831 41.091 42.059 -0.228 0.000 0.896 162 L HN 0.368 nan 8.230 nan 0.000 0.432 163 N N 0.504 119.103 118.700 -0.167 0.000 2.069 163 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 163 N C 1.872 177.359 175.510 -0.039 0.000 1.031 163 N CA 1.258 54.251 53.050 -0.096 0.000 0.852 163 N CB -0.417 38.005 38.487 -0.109 0.000 1.018 163 N HN 0.286 nan 8.380 nan 0.000 0.423 164 L N 0.785 121.973 121.223 -0.059 0.000 2.017 164 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 164 L C 1.979 178.868 176.870 0.032 0.000 1.073 164 L CA 1.067 55.894 54.840 -0.021 0.000 0.745 164 L CB -0.246 41.781 42.059 -0.054 0.000 0.894 164 L HN 0.121 nan 8.230 nan 0.000 0.432 165 L N -0.296 120.925 121.223 -0.004 0.000 2.079 165 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 165 L C 2.833 179.778 176.870 0.125 0.000 1.081 165 L CA 1.179 56.072 54.840 0.089 0.000 0.752 165 L CB -1.016 41.067 42.059 0.040 0.000 0.896 165 L HN 0.368 nan 8.230 nan 0.000 0.433 166 A N -0.382 122.404 122.820 -0.057 0.000 1.898 166 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 166 A C 2.231 179.891 177.584 0.126 0.000 1.181 166 A CA 1.657 53.700 52.037 0.010 0.000 0.620 166 A CB -0.488 18.529 19.000 0.028 0.000 0.819 166 A HN 0.375 nan 8.150 nan 0.000 0.442 167 Q N -1.063 118.796 119.800 0.098 0.000 2.030 167 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 167 Q C 1.865 177.926 176.000 0.101 0.000 0.986 167 Q CA 2.522 58.375 55.803 0.083 0.000 0.843 167 Q CB -0.737 28.041 28.738 0.068 0.000 0.904 167 Q HN 0.708 nan 8.270 nan 0.000 0.420 168 Y N 0.075 120.383 120.300 0.014 0.000 2.097 168 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 168 Y C 2.631 178.486 175.900 -0.075 0.000 1.152 168 Y CA 2.163 60.254 58.100 -0.015 0.000 1.136 168 Y CB -0.924 37.554 38.460 0.031 0.000 0.975 168 Y HN 0.259 nan 8.280 nan 0.000 0.498 169 S N -0.290 115.431 115.700 0.035 0.000 2.370 169 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 169 S C 1.972 176.477 174.600 -0.158 0.000 1.033 169 S CA 1.617 59.783 58.200 -0.057 0.000 1.011 169 S CB -0.419 62.976 63.200 0.326 0.000 0.852 169 S HN 0.589 nan 8.310 nan 0.000 0.457 170 E N 1.065 121.239 120.200 -0.044 0.000 2.047 170 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 170 E C 1.836 178.362 176.600 -0.122 0.000 0.987 170 E CA 1.300 57.670 56.400 -0.050 0.000 0.799 170 E CB -0.595 29.108 29.700 0.006 0.000 0.752 170 E HN 0.592 nan 8.360 nan 0.000 0.449 171 D N 0.279 120.585 120.400 -0.156 0.000 2.144 171 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 171 D C 1.769 177.897 176.300 -0.286 0.000 0.978 171 D CA 0.742 54.638 54.000 -0.174 0.000 0.833 171 D CB -0.093 40.627 40.800 -0.133 0.000 0.961 171 D HN 0.053 nan 8.370 nan 0.000 0.470 172 R N -0.173 120.012 120.500 -0.525 0.000 2.299 172 R HA 0.151 4.491 4.340 -0.000 0.000 0.197 172 R C 1.099 177.119 176.300 -0.466 0.000 0.971 172 R CA 0.631 56.328 56.100 -0.671 0.000 1.030 172 R CB 0.051 29.552 30.300 -1.331 0.000 0.932 172 R HN 0.157 nan 8.270 nan 0.000 0.477 173 G N 1.372 109.988 108.800 -0.307 0.000 2.221 173 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 173 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 173 G C 0.251 175.156 174.900 0.007 0.000 1.041 173 G CA 0.142 45.170 45.100 -0.119 0.000 0.807 173 G HN 0.276 nan 8.290 nan 0.000 0.502 174 Y N -0.162 120.084 120.300 -0.090 0.000 2.395 174 Y HA 0.243 4.793 4.550 -0.000 0.000 0.293 174 Y C 2.535 178.383 175.900 -0.087 0.000 1.123 174 Y CA 0.691 58.742 58.100 -0.082 0.000 1.227 174 Y CB -0.465 37.947 38.460 -0.080 0.000 1.012 174 Y HN 1.200 nan 8.280 nan 0.000 0.552 175 G N 0.816 109.661 108.800 0.075 0.000 2.249 175 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 175 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 175 G C 0.072 174.924 174.900 -0.081 0.000 1.036 175 G CA 0.255 45.349 45.100 -0.010 0.000 0.824 175 G HN 0.282 nan 8.290 nan 0.000 0.504 176 L N -0.794 120.352 121.223 -0.127 0.000 2.453 176 L HA 0.561 4.901 4.340 -0.000 0.000 0.261 176 L C 1.309 177.884 176.870 -0.492 0.000 1.179 176 L CA -0.581 54.047 54.840 -0.353 0.000 0.813 176 L CB 0.645 42.412 42.059 -0.487 0.000 1.110 176 L HN 0.137 nan 8.230 nan 0.000 0.466 177 R N 0.898 121.084 120.500 -0.524 0.000 2.664 177 R HA 0.557 4.897 4.340 -0.000 0.000 0.286 177 R C -1.535 174.479 176.300 -0.477 0.000 0.967 177 R CA -0.709 55.183 56.100 -0.347 0.000 0.933 177 R CB 1.818 31.962 30.300 -0.259 0.000 1.146 177 R HN 0.260 nan 8.270 nan 0.000 0.468 178 F N 0.468 120.406 119.950 -0.021 0.000 2.482 178 F HA 0.527 5.054 4.527 -0.000 0.000 0.331 178 F C 0.176 176.102 175.800 0.209 0.000 1.115 178 F CA -0.875 57.137 58.000 0.019 0.000 0.955 178 F CB 2.075 40.967 39.000 -0.181 0.000 1.136 178 F HN 0.447 nan 8.300 nan 0.000 0.452 179 A N 4.624 127.654 122.820 0.350 0.000 2.310 179 A HA 0.700 5.020 4.320 -0.000 0.000 0.304 179 A C -0.790 176.957 177.584 0.272 0.000 1.231 179 A CA -0.601 51.602 52.037 0.278 0.000 0.799 179 A CB 0.188 19.337 19.000 0.248 0.000 1.162 179 A HN 0.563 nan 8.150 nan 0.000 0.486 180 I N 1.868 122.596 120.570 0.264 0.000 2.416 180 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 180 I C 0.660 176.911 176.117 0.224 0.000 1.051 180 I CA 0.170 61.620 61.300 0.251 0.000 1.375 180 I CB 0.852 38.968 38.000 0.193 0.000 1.407 180 I HN 0.806 nan 8.210 nan 0.000 0.516 181 E N 8.920 129.290 120.200 0.282 0.000 2.073 181 E HA 0.404 4.754 4.350 -0.000 0.000 0.269 181 E C -2.455 174.372 176.600 0.378 0.000 0.917 181 E CA -1.791 54.802 56.400 0.322 0.000 0.757 181 E CB 1.258 31.171 29.700 0.355 0.000 1.111 181 E HN 0.295 nan 8.360 nan 0.000 0.410 182 P HA 0.244 nan 4.420 nan 0.000 0.277 182 P C -1.332 176.150 177.300 0.303 0.000 1.240 182 P CA -0.475 62.770 63.100 0.241 0.000 0.798 182 P CB 1.003 32.807 31.700 0.173 0.000 0.979 183 K N 2.345 122.834 120.400 0.148 0.000 2.557 183 K HA 0.285 4.605 4.320 -0.000 0.000 0.257 183 K C -2.332 174.240 176.600 -0.046 0.000 0.933 183 K CA -1.692 54.559 56.287 -0.060 0.000 0.820 183 K CB 2.376 34.751 32.500 -0.208 0.000 1.330 183 K HN 0.096 nan 8.250 nan 0.000 0.432 184 P HA -0.108 nan 4.420 nan 0.000 0.218 184 P C -0.656 176.607 177.300 -0.062 0.000 1.152 184 P CA 1.018 64.082 63.100 -0.059 0.000 0.826 184 P CB 0.129 31.810 31.700 -0.032 0.000 0.790 185 N N -2.461 116.205 118.700 -0.057 0.000 3.179 185 N HA 0.056 4.796 4.740 -0.000 0.000 0.250 185 N C -1.356 174.141 175.510 -0.022 0.000 1.507 185 N CA -0.525 52.499 53.050 -0.043 0.000 0.883 185 N CB 0.607 39.075 38.487 -0.032 0.000 1.435 185 N HN -0.221 nan 8.380 nan 0.000 0.532 186 Q N -0.045 119.752 119.800 -0.005 0.000 2.418 186 Q HA -0.055 4.285 4.340 -0.000 0.000 0.290 186 Q C -2.133 173.916 176.000 0.082 0.000 1.266 186 Q CA 0.236 56.056 55.803 0.029 0.000 0.732 186 Q CB -0.213 28.548 28.738 0.039 0.000 0.850 186 Q HN 0.717 nan 8.270 nan 0.000 0.314 187 P HA -0.044 nan 4.420 nan 0.000 0.231 187 P C 0.260 177.539 177.300 -0.034 0.000 1.168 187 P CA 0.666 63.771 63.100 0.009 0.000 0.779 187 P CB 0.402 32.113 31.700 0.019 0.000 0.844 188 R N -0.007 120.453 120.500 -0.066 0.000 2.560 188 R HA 0.306 4.646 4.340 -0.000 0.000 0.270 188 R C 1.970 178.219 176.300 -0.086 0.000 1.074 188 R CA 0.190 56.238 56.100 -0.088 0.000 1.140 188 R CB -0.930 29.305 30.300 -0.108 0.000 1.073 188 R HN 0.001 nan 8.270 nan 0.000 0.527 189 G N 0.750 109.480 108.800 -0.116 0.000 2.469 189 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 189 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 189 G C -0.060 174.786 174.900 -0.090 0.000 1.150 189 G CA 0.911 45.943 45.100 -0.114 0.000 0.763 189 G HN 0.518 nan 8.290 nan 0.000 0.561 190 D N -0.485 119.857 120.400 -0.097 0.000 2.788 190 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 190 D C -0.599 175.645 176.300 -0.093 0.000 1.236 190 D CA -0.372 53.577 54.000 -0.085 0.000 0.898 190 D CB 2.226 42.980 40.800 -0.078 0.000 1.401 190 D HN 0.046 nan 8.370 nan 0.000 0.549 191 I N 1.856 122.370 120.570 -0.093 0.000 2.428 191 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 191 I C 0.561 176.616 176.117 -0.102 0.000 0.985 191 I CA -0.803 60.435 61.300 -0.104 0.000 1.260 191 I CB 1.398 39.340 38.000 -0.096 0.000 1.389 191 I HN 0.126 nan 8.210 nan 0.000 0.484 192 L N 6.235 127.404 121.223 -0.090 0.000 2.426 192 L HA 0.225 4.565 4.340 -0.000 0.000 0.271 192 L C 0.154 176.960 176.870 -0.106 0.000 1.169 192 L CA -0.514 54.276 54.840 -0.084 0.000 0.836 192 L CB 0.272 42.312 42.059 -0.033 0.000 1.112 192 L HN 0.541 nan 8.230 nan 0.000 0.465 193 L N 2.538 123.672 121.223 -0.149 0.000 3.472 193 L HA -0.154 4.186 4.340 -0.000 0.000 0.596 193 L C -1.731 175.070 176.870 -0.115 0.000 1.310 193 L CA -0.520 54.245 54.840 -0.124 0.000 0.966 193 L CB -1.179 40.774 42.059 -0.177 0.000 1.626 193 L HN 0.575 nan 8.230 nan 0.000 0.865 194 P HA -0.066 nan 4.420 nan 0.000 0.225 194 P C 0.792 178.054 177.300 -0.063 0.000 1.156 194 P CA 1.725 64.706 63.100 -0.200 0.000 0.787 194 P CB 0.245 31.767 31.700 -0.297 0.000 0.802 195 T N -6.029 108.544 114.554 0.032 0.000 2.838 195 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 195 T C 1.202 176.023 174.700 0.201 0.000 1.113 195 T CA -0.163 62.043 62.100 0.178 0.000 1.008 195 T CB 1.348 70.365 68.868 0.250 0.000 1.259 195 T HN -0.117 nan 8.240 nan 0.000 0.520 196 A N 0.650 123.572 122.820 0.170 0.000 1.948 196 A HA 0.117 4.437 4.320 -0.000 0.000 0.220 196 A C 2.312 179.952 177.584 0.093 0.000 1.177 196 A CA 2.486 54.597 52.037 0.123 0.000 0.636 196 A CB -1.766 17.289 19.000 0.091 0.000 0.815 196 A HN 1.238 nan 8.150 nan 0.000 0.449 197 G N -1.022 107.839 108.800 0.102 0.000 2.453 197 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 197 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 197 G C 1.328 176.223 174.900 -0.008 0.000 1.201 197 G CA 1.283 46.393 45.100 0.016 0.000 0.784 197 G HN 0.691 nan 8.290 nan 0.000 0.545 198 H N 0.899 119.977 119.070 0.013 0.000 2.387 198 H HA 0.111 4.667 4.556 -0.000 0.000 0.299 198 H C 2.795 178.132 175.328 0.014 0.000 1.099 198 H CA 1.375 57.428 56.048 0.009 0.000 1.315 198 H CB -0.260 29.501 29.762 -0.002 0.000 1.380 198 H HN 0.418 nan 8.280 nan 0.000 0.513 199 A N 0.565 123.469 122.820 0.140 0.000 1.898 199 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 199 A C 2.348 179.978 177.584 0.076 0.000 1.181 199 A CA 1.404 53.496 52.037 0.091 0.000 0.620 199 A CB -0.613 18.435 19.000 0.080 0.000 0.819 199 A HN 0.346 nan 8.150 nan 0.000 0.442 200 I N -0.230 120.338 120.570 -0.003 0.000 2.252 200 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 200 I C 2.958 179.009 176.117 -0.110 0.000 1.102 200 I CA 0.972 62.207 61.300 -0.109 0.000 1.385 200 I CB -0.321 37.524 38.000 -0.259 0.000 1.064 200 I HN 0.337 nan 8.210 nan 0.000 0.414 201 A N 0.809 123.589 122.820 -0.068 0.000 1.908 201 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 201 A C 2.261 179.834 177.584 -0.019 0.000 1.181 201 A CA 1.637 53.643 52.037 -0.052 0.000 0.627 201 A CB -1.043 17.934 19.000 -0.037 0.000 0.818 201 A HN 0.469 nan 8.150 nan 0.000 0.445 202 F N 0.493 120.371 119.950 -0.120 0.000 2.095 202 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 202 F C 2.238 177.918 175.800 -0.201 0.000 1.104 202 F CA 1.989 59.895 58.000 -0.156 0.000 1.232 202 F CB -0.491 38.398 39.000 -0.184 0.000 0.987 202 F HN 0.022 nan 8.300 nan 0.000 0.475 203 V N 0.582 120.315 119.914 -0.302 0.000 2.392 203 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 203 V C 2.248 178.134 176.094 -0.347 0.000 1.059 203 V CA 2.343 64.416 62.300 -0.379 0.000 1.051 203 V CB -0.625 31.132 31.823 -0.109 0.000 0.658 203 V HN 0.466 nan 8.190 nan 0.000 0.455 204 Q N -0.837 118.817 119.800 -0.244 0.000 2.364 204 Q HA -0.152 4.188 4.340 -0.000 0.000 0.207 204 Q C 1.791 177.660 176.000 -0.219 0.000 0.970 204 Q CA 0.955 56.653 55.803 -0.175 0.000 0.888 204 Q CB -0.008 28.659 28.738 -0.120 0.000 0.951 204 Q HN 0.600 nan 8.270 nan 0.000 0.469 205 E N 0.016 120.015 120.200 -0.335 0.000 2.479 205 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 205 E C 0.329 176.700 176.600 -0.382 0.000 1.049 205 E CA 0.141 56.347 56.400 -0.323 0.000 0.870 205 E CB 0.318 29.815 29.700 -0.339 0.000 0.944 205 E HN 0.362 nan 8.360 nan 0.000 0.492 206 L N 0.735 121.673 121.223 -0.475 0.000 2.475 206 L HA 0.114 4.454 4.340 -0.000 0.000 0.253 206 L C 1.949 178.671 176.870 -0.247 0.000 1.198 206 L CA -0.129 54.428 54.840 -0.470 0.000 0.814 206 L CB 0.534 42.135 42.059 -0.763 0.000 1.134 206 L HN -0.044 nan 8.230 nan 0.000 0.478 207 E N 0.575 120.663 120.200 -0.187 0.000 2.072 207 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 207 E C 0.360 176.955 176.600 -0.009 0.000 0.985 207 E CA 1.133 57.486 56.400 -0.079 0.000 0.801 207 E CB 0.309 29.974 29.700 -0.058 0.000 0.750 207 E HN 0.426 nan 8.360 nan 0.000 0.452 208 R N 0.435 120.977 120.500 0.070 0.000 2.724 208 R HA 0.176 4.516 4.340 -0.000 0.000 0.284 208 R C -2.034 174.425 176.300 0.266 0.000 1.481 208 R CA -1.268 54.921 56.100 0.148 0.000 1.652 208 R CB 1.153 31.556 30.300 0.172 0.000 1.175 208 R HN 0.161 nan 8.270 nan 0.000 0.613 209 P HA -0.254 nan 4.420 nan 0.000 0.218 209 P C 0.849 178.295 177.300 0.244 0.000 1.146 209 P CA 1.332 64.528 63.100 0.159 0.000 0.813 209 P CB 0.398 32.104 31.700 0.010 0.000 0.778 210 E N 0.755 121.075 120.200 0.200 0.000 2.265 210 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 210 E C 1.881 178.652 176.600 0.285 0.000 0.996 210 E CA 0.872 57.397 56.400 0.207 0.000 0.832 210 E CB -1.313 28.465 29.700 0.131 0.000 0.756 210 E HN 0.349 nan 8.360 nan 0.000 0.491 211 L N -0.536 120.854 121.223 0.278 0.000 2.558 211 L HA 0.221 4.561 4.340 -0.000 0.000 0.225 211 L C 0.284 177.272 176.870 0.196 0.000 1.128 211 L CA -0.019 54.934 54.840 0.188 0.000 0.868 211 L CB -0.064 42.021 42.059 0.043 0.000 1.006 211 L HN -0.104 nan 8.230 nan 0.000 0.454 212 F N -0.309 119.858 119.950 0.362 0.000 2.469 212 F HA 0.648 5.175 4.527 -0.000 0.000 0.332 212 F C 0.777 176.345 175.800 -0.388 0.000 1.103 212 F CA -0.658 57.433 58.000 0.152 0.000 0.979 212 F CB 1.613 40.631 39.000 0.030 0.000 1.137 212 F HN -0.208 nan 8.300 nan 0.000 0.463 213 G N 1.895 110.353 108.800 -0.569 0.000 3.021 213 G HA2 0.767 4.727 3.960 -0.000 0.000 0.290 213 G HA3 0.767 4.727 3.960 -0.000 0.000 0.290 213 G C -1.450 173.266 174.900 -0.306 0.000 1.291 213 G CA -0.873 43.536 45.100 -1.152 0.000 0.834 213 G HN 0.743 nan 8.290 nan 0.000 0.564 214 I N -2.850 117.602 120.570 -0.196 0.000 3.002 214 I HA 0.778 4.948 4.170 -0.000 0.000 0.310 214 I C -1.386 174.805 176.117 0.124 0.000 1.087 214 I CA -1.236 60.082 61.300 0.029 0.000 1.017 214 I CB 2.716 40.737 38.000 0.035 0.000 1.226 214 I HN 0.349 nan 8.210 nan 0.000 0.443 215 N N 3.934 122.735 118.700 0.170 0.000 2.841 215 N HA 0.485 5.225 4.740 -0.000 0.000 0.257 215 N C -2.826 172.795 175.510 0.186 0.000 1.396 215 N CA -1.935 51.243 53.050 0.213 0.000 0.823 215 N CB 1.190 39.816 38.487 0.233 0.000 1.162 215 N HN 0.414 nan 8.380 nan 0.000 0.503 216 P HA 0.167 nan 4.420 nan 0.000 0.278 216 P C -0.812 176.607 177.300 0.199 0.000 1.238 216 P CA -0.049 63.183 63.100 0.219 0.000 0.794 216 P CB 1.335 33.169 31.700 0.223 0.000 0.955 217 E N 0.758 120.978 120.200 0.034 0.000 2.199 217 E HA 0.254 4.604 4.350 -0.000 0.000 0.269 217 E C 0.558 176.846 176.600 -0.521 0.000 0.899 217 E CA -0.558 55.667 56.400 -0.293 0.000 0.772 217 E CB 1.098 30.329 29.700 -0.781 0.000 1.155 217 E HN 0.259 nan 8.360 nan 0.000 0.408 218 T N 2.700 116.696 114.554 -0.931 0.000 2.624 218 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 218 T C 1.592 175.910 174.700 -0.636 0.000 1.041 218 T CA 1.631 62.869 62.100 -1.436 0.000 1.159 218 T CB -0.470 67.903 68.868 -0.825 0.000 0.863 218 T HN 0.732 nan 8.240 nan 0.000 0.434 219 G N 0.544 109.123 108.800 -0.368 0.000 2.422 219 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 219 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 219 G C 1.219 176.124 174.900 0.007 0.000 1.146 219 G CA 0.804 45.806 45.100 -0.163 0.000 0.769 219 G HN 0.665 nan 8.290 nan 0.000 0.547 220 H N 0.178 119.177 119.070 -0.118 0.000 2.321 220 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 220 H C 2.537 177.872 175.328 0.012 0.000 1.087 220 H CA 1.003 57.030 56.048 -0.036 0.000 1.319 220 H CB 0.284 30.048 29.762 0.004 0.000 1.379 220 H HN 0.274 nan 8.280 nan 0.000 0.501 221 E N 1.049 121.357 120.200 0.179 0.000 2.107 221 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 221 E C 2.126 178.793 176.600 0.111 0.000 0.982 221 E CA 0.695 57.206 56.400 0.185 0.000 0.809 221 E CB -0.144 29.755 29.700 0.333 0.000 0.756 221 E HN 0.639 nan 8.360 nan 0.000 0.459 222 Q N -0.032 119.799 119.800 0.052 0.000 2.224 222 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 222 Q C 2.098 178.105 176.000 0.010 0.000 0.970 222 Q CA 0.734 56.547 55.803 0.016 0.000 0.865 222 Q CB -0.161 28.551 28.738 -0.044 0.000 0.922 222 Q HN 0.262 nan 8.270 nan 0.000 0.445 223 M N -0.345 119.264 119.600 0.015 0.000 2.358 223 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 223 M C 1.270 177.581 176.300 0.019 0.000 1.064 223 M CA 1.046 56.350 55.300 0.007 0.000 1.093 223 M CB 0.322 32.924 32.600 0.004 0.000 1.401 223 M HN -0.052 nan 8.290 nan 0.000 0.440 224 S N -0.399 115.321 115.700 0.034 0.000 2.554 224 S HA 0.118 4.588 4.470 -0.000 0.000 0.226 224 S C 0.440 175.065 174.600 0.040 0.000 0.980 224 S CA -0.172 58.050 58.200 0.037 0.000 0.939 224 S CB 0.070 63.298 63.200 0.048 0.000 0.832 224 S HN 0.541 nan 8.310 nan 0.000 0.486 225 N N 1.126 119.849 118.700 0.038 0.000 2.776 225 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 225 N C -0.605 174.933 175.510 0.047 0.000 1.112 225 N CA 0.380 53.452 53.050 0.036 0.000 0.733 225 N CB -1.927 36.577 38.487 0.029 0.000 1.097 225 N HN 0.419 nan 8.380 nan 0.000 0.558 226 L N -0.172 121.090 121.223 0.065 0.000 2.421 226 L HA 0.331 4.671 4.340 -0.000 0.000 0.263 226 L C 1.133 178.058 176.870 0.091 0.000 1.122 226 L CA -0.783 54.102 54.840 0.075 0.000 0.804 226 L CB 0.561 42.675 42.059 0.092 0.000 1.150 226 L HN 0.157 nan 8.230 nan 0.000 0.457 227 N N 0.964 119.707 118.700 0.072 0.000 2.402 227 N HA -0.025 4.715 4.740 -0.000 0.000 0.252 227 N C 0.496 176.072 175.510 0.110 0.000 1.118 227 N CA 0.097 53.191 53.050 0.073 0.000 0.945 227 N CB 0.478 38.978 38.487 0.022 0.000 1.147 227 N HN 0.503 nan 8.380 nan 0.000 0.495 228 F N 3.794 123.748 119.950 0.008 0.000 2.069 228 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 228 F C 2.041 177.845 175.800 0.006 0.000 1.113 228 F CA 1.671 59.680 58.000 0.014 0.000 1.214 228 F CB -0.618 38.396 39.000 0.024 0.000 0.978 228 F HN 0.424 nan 8.300 nan 0.000 0.474 229 T N 0.388 114.919 114.554 -0.039 0.000 2.665 229 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 229 T C 1.877 176.473 174.700 -0.173 0.000 1.035 229 T CA 2.018 64.033 62.100 -0.142 0.000 1.151 229 T CB -0.471 68.373 68.868 -0.039 0.000 0.862 229 T HN 0.429 nan 8.240 nan 0.000 0.438 230 Q N 0.079 119.813 119.800 -0.110 0.000 2.124 230 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 230 Q C 2.765 178.697 176.000 -0.113 0.000 0.977 230 Q CA 1.322 57.065 55.803 -0.101 0.000 0.850 230 Q CB -0.403 28.291 28.738 -0.073 0.000 0.901 230 Q HN 0.625 nan 8.270 nan 0.000 0.429 231 G N 0.727 109.447 108.800 -0.134 0.000 2.403 231 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 231 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 231 G C 1.363 176.163 174.900 -0.167 0.000 1.154 231 G CA 0.242 45.275 45.100 -0.112 0.000 0.784 231 G HN 0.145 nan 8.290 nan 0.000 0.538 232 I N 1.876 122.244 120.570 -0.337 0.000 2.315 232 I HA -0.033 4.137 4.170 -0.000 0.000 0.248 232 I C 3.168 179.196 176.117 -0.148 0.000 1.117 232 I CA 0.895 61.998 61.300 -0.328 0.000 1.404 232 I CB -1.191 36.489 38.000 -0.533 0.000 1.071 232 I HN 0.241 nan 8.210 nan 0.000 0.419 233 A N 0.108 122.854 122.820 -0.124 0.000 1.902 233 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 233 A C 2.354 179.947 177.584 0.015 0.000 1.181 233 A CA 1.838 53.844 52.037 -0.053 0.000 0.623 233 A CB -0.697 18.259 19.000 -0.073 0.000 0.818 233 A HN 0.522 nan 8.150 nan 0.000 0.443 234 Q N -0.574 119.233 119.800 0.012 0.000 2.079 234 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 234 Q C 2.186 178.354 176.000 0.281 0.000 0.974 234 Q CA 1.542 57.412 55.803 0.111 0.000 0.840 234 Q CB -0.372 28.423 28.738 0.094 0.000 0.898 234 Q HN 0.586 nan 8.270 nan 0.000 0.430 235 A N 0.821 123.746 122.820 0.175 0.000 1.883 235 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 235 A C 2.046 179.742 177.584 0.187 0.000 1.186 235 A CA 1.434 53.576 52.037 0.175 0.000 0.624 235 A CB -0.812 18.213 19.000 0.043 0.000 0.822 235 A HN 0.474 nan 8.150 nan 0.000 0.444 236 L N -2.770 118.534 121.223 0.134 0.000 2.141 236 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 236 L C 2.461 179.430 176.870 0.166 0.000 1.094 236 L CA 1.353 56.273 54.840 0.134 0.000 0.763 236 L CB -0.415 41.701 42.059 0.094 0.000 0.908 236 L HN 0.760 nan 8.230 nan 0.000 0.437 237 W N 0.672 121.958 121.300 -0.024 0.000 2.358 237 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 237 W C 2.388 178.839 176.519 -0.114 0.000 1.208 237 W CA 1.821 59.107 57.345 -0.098 0.000 1.274 237 W CB -0.263 29.090 29.460 -0.179 0.000 1.138 237 W HN 0.187 nan 8.180 nan 0.000 0.515 238 H N -0.287 118.836 119.070 0.089 0.000 2.529 238 H HA 0.065 4.621 4.556 -0.000 0.000 0.277 238 H C 0.815 176.111 175.328 -0.052 0.000 0.999 238 H CA 1.421 57.427 56.048 -0.070 0.000 1.256 238 H CB -0.060 29.729 29.762 0.045 0.000 1.402 238 H HN -0.116 nan 8.280 nan 0.000 0.566 239 K N -0.094 120.380 120.400 0.123 0.000 3.167 239 K HA -0.157 4.163 4.320 -0.000 0.000 0.272 239 K C -0.158 176.579 176.600 0.228 0.000 1.137 239 K CA 0.259 56.636 56.287 0.151 0.000 0.800 239 K CB -0.546 32.018 32.500 0.107 0.000 1.253 239 K HN 0.124 nan 8.250 nan 0.000 0.497 240 K N 0.210 120.701 120.400 0.151 0.000 2.414 240 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 240 K C -0.044 176.551 176.600 -0.008 0.000 1.026 240 K CA -0.305 55.949 56.287 -0.055 0.000 1.108 240 K CB 0.455 32.877 32.500 -0.130 0.000 0.855 240 K HN 0.148 nan 8.250 nan 0.000 0.517 241 L N 2.039 123.390 121.223 0.214 0.000 2.387 241 L HA 0.193 4.533 4.340 -0.000 0.000 0.267 241 L C 0.325 177.497 176.870 0.504 0.000 1.197 241 L CA 0.099 55.066 54.840 0.211 0.000 1.070 241 L CB -0.351 41.749 42.059 0.069 0.000 1.349 241 L HN -0.073 nan 8.230 nan 0.000 0.422 242 F N 2.140 122.193 119.950 0.171 0.000 2.512 242 F HA 0.147 4.674 4.527 -0.000 0.000 0.296 242 F C 1.266 177.247 175.800 0.301 0.000 1.110 242 F CA 0.193 58.314 58.000 0.202 0.000 1.446 242 F CB -0.499 38.590 39.000 0.147 0.000 1.092 242 F HN 0.528 nan 8.300 nan 0.000 0.554 243 H N -1.863 117.399 119.070 0.321 0.000 2.967 243 H HA 0.449 5.005 4.556 -0.000 0.000 0.318 243 H C -1.505 173.875 175.328 0.086 0.000 1.375 243 H CA -0.751 55.434 56.048 0.228 0.000 1.132 243 H CB 1.949 31.802 29.762 0.151 0.000 1.848 243 H HN -0.072 nan 8.280 nan 0.000 0.524 244 I N 1.996 122.451 120.570 -0.193 0.000 2.752 244 I HA 0.187 4.357 4.170 -0.000 0.000 0.295 244 I C -1.462 174.624 176.117 -0.051 0.000 1.219 244 I CA -0.617 60.625 61.300 -0.096 0.000 1.030 244 I CB 2.088 39.920 38.000 -0.279 0.000 1.259 244 I HN 0.440 nan 8.210 nan 0.000 0.423 245 D N 7.657 128.090 120.400 0.055 0.000 2.303 245 D HA 0.493 5.133 4.640 -0.000 0.000 0.236 245 D C -0.801 175.446 176.300 -0.088 0.000 1.068 245 D CA 0.067 54.097 54.000 0.050 0.000 0.830 245 D CB 1.936 42.776 40.800 0.066 0.000 1.109 245 D HN 0.323 nan 8.370 nan 0.000 0.496 246 L N 3.522 124.654 121.223 -0.152 0.000 2.295 246 L HA 0.506 4.846 4.340 -0.000 0.000 0.285 246 L C 0.300 177.219 176.870 0.081 0.000 1.035 246 L CA -0.682 54.082 54.840 -0.128 0.000 0.806 246 L CB 0.965 42.761 42.059 -0.438 0.000 1.214 246 L HN 0.429 nan 8.230 nan 0.000 0.426 247 N N 1.638 120.423 118.700 0.141 0.000 3.387 247 N HA 0.534 5.274 4.740 -0.000 0.000 0.294 247 N C -1.049 174.481 175.510 0.033 0.000 1.519 247 N CA -0.566 52.549 53.050 0.109 0.000 0.875 247 N CB 1.279 39.787 38.487 0.034 0.000 1.657 247 N HN 0.481 nan 8.380 nan 0.000 0.527 248 G N -1.499 107.261 108.800 -0.067 0.000 2.519 248 G HA2 0.597 4.557 3.960 -0.000 0.000 0.307 248 G HA3 0.597 4.557 3.960 -0.000 0.000 0.307 248 G C -1.597 173.163 174.900 -0.233 0.000 1.266 248 G CA -0.290 44.708 45.100 -0.170 0.000 0.970 248 G HN 0.718 nan 8.290 nan 0.000 0.481 249 Q N -0.691 118.911 119.800 -0.330 0.000 2.472 249 Q HA 0.378 4.718 4.340 -0.000 0.000 0.281 249 Q C -1.636 174.101 176.000 -0.440 0.000 0.997 249 Q CA -0.732 54.871 55.803 -0.335 0.000 0.828 249 Q CB 1.432 30.042 28.738 -0.212 0.000 1.443 249 Q HN 0.599 nan 8.270 nan 0.000 0.390 250 H N 2.518 121.515 119.070 -0.121 0.000 2.410 250 H HA 0.481 5.037 4.556 -0.000 0.000 0.232 250 H C 0.569 175.850 175.328 -0.079 0.000 1.535 250 H CA 0.478 56.473 56.048 -0.088 0.000 1.310 250 H CB 0.470 30.186 29.762 -0.077 0.000 1.518 250 H HN 0.931 nan 8.280 nan 0.000 0.545 251 G N 3.299 112.105 108.800 0.010 0.000 2.601 251 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.261 251 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.261 251 G C -2.262 172.634 174.900 -0.007 0.000 1.289 251 G CA -0.968 44.137 45.100 0.008 0.000 0.920 251 G HN 0.358 nan 8.290 nan 0.000 0.571 252 P HA 0.280 nan 4.420 nan 0.000 0.266 252 P C -0.076 177.237 177.300 0.022 0.000 1.419 252 P CA 0.870 63.977 63.100 0.013 0.000 1.112 252 P CB -0.260 31.454 31.700 0.023 0.000 1.438 253 K N 1.875 122.279 120.400 0.007 0.000 2.580 253 K HA 0.473 4.793 4.320 -0.000 0.000 0.288 253 K C -0.264 176.357 176.600 0.036 0.000 1.041 253 K CA -1.124 55.196 56.287 0.054 0.000 0.855 253 K CB 0.271 32.803 32.500 0.054 0.000 1.543 253 K HN 0.047 nan 8.250 nan 0.000 0.388 254 F N 1.276 121.249 119.950 0.038 0.000 2.628 254 F HA 0.119 4.646 4.527 -0.000 0.000 0.346 254 F C 0.130 175.942 175.800 0.020 0.000 1.188 254 F CA -0.626 57.393 58.000 0.031 0.000 1.376 254 F CB -0.022 39.009 39.000 0.052 0.000 1.104 254 F HN 0.466 nan 8.300 nan 0.000 0.616 255 D N 2.560 122.943 120.400 -0.027 0.000 2.358 255 D HA 0.016 4.656 4.640 -0.000 0.000 0.258 255 D C 0.121 176.299 176.300 -0.204 0.000 1.223 255 D CA -0.244 53.680 54.000 -0.127 0.000 0.886 255 D CB 1.288 42.069 40.800 -0.033 0.000 1.120 255 D HN 0.838 nan 8.370 nan 0.000 0.482 256 Q N 0.885 120.469 119.800 -0.360 0.000 2.212 256 Q HA -0.066 4.274 4.340 -0.000 0.000 0.199 256 Q C -0.262 175.651 176.000 -0.145 0.000 0.950 256 Q CA 0.137 55.764 55.803 -0.292 0.000 0.863 256 Q CB 0.154 28.691 28.738 -0.335 0.000 0.944 256 Q HN 0.514 nan 8.270 nan 0.000 0.465 257 D N 0.571 120.887 120.400 -0.140 0.000 2.699 257 D HA -0.159 4.481 4.640 -0.000 0.000 0.239 257 D C -0.684 175.604 176.300 -0.020 0.000 1.136 257 D CA 0.673 54.612 54.000 -0.102 0.000 0.668 257 D CB -1.326 39.355 40.800 -0.198 0.000 1.060 257 D HN 0.239 nan 8.370 nan 0.000 0.429 258 L N -0.755 120.455 121.223 -0.023 0.000 2.479 258 L HA 0.305 4.645 4.340 -0.000 0.000 0.248 258 L C 1.407 178.286 176.870 0.015 0.000 1.205 258 L CA -0.884 53.973 54.840 0.028 0.000 0.817 258 L CB 0.401 42.456 42.059 -0.007 0.000 1.162 258 L HN -0.200 nan 8.230 nan 0.000 0.486 259 V N 0.739 120.570 119.914 -0.137 0.000 2.901 259 V HA -0.155 3.965 4.120 -0.000 0.000 0.307 259 V C 0.208 176.101 176.094 -0.334 0.000 1.084 259 V CA 0.022 62.038 62.300 -0.474 0.000 1.184 259 V CB 0.301 31.549 31.823 -0.958 0.000 0.941 259 V HN 0.379 nan 8.190 nan 0.000 0.493 260 F N 3.876 123.606 119.950 -0.368 0.000 2.602 260 F HA 0.448 4.975 4.527 -0.000 0.000 0.385 260 F C 1.225 176.948 175.800 -0.129 0.000 1.063 260 F CA 0.781 58.690 58.000 -0.152 0.000 1.233 260 F CB 0.084 39.108 39.000 0.041 0.000 1.067 260 F HN 0.799 nan 8.300 nan 0.000 0.564 261 G N 4.412 112.754 108.800 -0.763 0.000 2.176 261 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.253 261 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.253 261 G C 0.887 175.724 174.900 -0.106 0.000 0.979 261 G CA 0.405 45.172 45.100 -0.554 0.000 0.641 261 G HN 0.859 nan 8.290 nan 0.000 0.530 262 H N -0.027 118.894 119.070 -0.248 0.000 2.553 262 H HA 0.299 4.855 4.556 -0.000 0.000 0.265 262 H C 2.264 177.482 175.328 -0.182 0.000 0.964 262 H CA 0.307 56.264 56.048 -0.150 0.000 1.156 262 H CB 0.628 30.336 29.762 -0.090 0.000 1.411 262 H HN 0.456 nan 8.280 nan 0.000 0.558 263 G N 0.253 108.927 108.800 -0.210 0.000 2.606 263 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.213 263 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.213 263 G C -0.071 174.683 174.900 -0.243 0.000 2.020 263 G CA -0.142 44.644 45.100 -0.524 0.000 0.814 263 G HN 0.126 nan 8.290 nan 0.000 0.685 264 D N 0.923 121.209 120.400 -0.190 0.000 2.441 264 D HA 0.193 4.833 4.640 -0.000 0.000 0.221 264 D C 1.343 177.583 176.300 -0.100 0.000 1.156 264 D CA -0.545 53.403 54.000 -0.087 0.000 0.896 264 D CB 1.249 42.016 40.800 -0.055 0.000 1.028 264 D HN -0.008 nan 8.370 nan 0.000 0.509 265 L N 4.844 126.016 121.223 -0.085 0.000 2.017 265 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 265 L C 2.013 178.859 176.870 -0.041 0.000 1.073 265 L CA 1.587 56.369 54.840 -0.097 0.000 0.745 265 L CB -0.404 41.601 42.059 -0.090 0.000 0.894 265 L HN 0.504 nan 8.230 nan 0.000 0.432 266 L N -0.463 120.753 121.223 -0.013 0.000 2.012 266 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 266 L C 2.424 179.344 176.870 0.084 0.000 1.073 266 L CA 1.821 56.687 54.840 0.044 0.000 0.748 266 L CB -0.714 41.357 42.059 0.019 0.000 0.891 266 L HN 0.487 nan 8.230 nan 0.000 0.431 267 N N -0.152 118.574 118.700 0.044 0.000 2.396 267 N HA -0.108 4.632 4.740 -0.000 0.000 0.180 267 N C 1.735 177.296 175.510 0.085 0.000 1.028 267 N CA 0.983 54.072 53.050 0.064 0.000 0.893 267 N CB 0.289 38.821 38.487 0.075 0.000 0.967 267 N HN 0.300 nan 8.380 nan 0.000 0.440 268 A N 0.313 123.141 122.820 0.014 0.000 1.968 268 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 268 A C 1.859 179.497 177.584 0.090 0.000 1.169 268 A CA 0.505 52.512 52.037 -0.051 0.000 0.638 268 A CB -0.702 17.987 19.000 -0.519 0.000 0.812 268 A HN 0.372 nan 8.150 nan 0.000 0.446 269 F N 2.193 122.095 119.950 -0.079 0.000 2.051 269 F HA -0.186 4.341 4.527 -0.000 0.000 0.296 269 F C 2.771 178.539 175.800 -0.053 0.000 1.122 269 F CA 2.013 59.966 58.000 -0.078 0.000 1.201 269 F CB -0.709 38.224 39.000 -0.112 0.000 0.978 269 F HN 0.302 nan 8.300 nan 0.000 0.472 270 S N 0.349 115.904 115.700 -0.241 0.000 2.419 270 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 270 S C 2.013 176.518 174.600 -0.159 0.000 1.016 270 S CA 1.182 59.209 58.200 -0.288 0.000 0.974 270 S CB -1.133 61.984 63.200 -0.137 0.000 0.786 270 S HN 0.446 nan 8.310 nan 0.000 0.492 271 L N 1.835 123.038 121.223 -0.033 0.000 2.005 271 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 271 L C 2.465 179.330 176.870 -0.007 0.000 1.072 271 L CA 1.500 56.365 54.840 0.042 0.000 0.744 271 L CB -0.751 41.457 42.059 0.249 0.000 0.895 271 L HN 0.204 nan 8.230 nan 0.000 0.433 272 V N 0.231 120.122 119.914 -0.037 0.000 2.407 272 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 272 V C 2.364 178.379 176.094 -0.133 0.000 1.055 272 V CA 1.937 64.147 62.300 -0.150 0.000 1.049 272 V CB -0.895 30.775 31.823 -0.256 0.000 0.662 272 V HN 0.607 nan 8.190 nan 0.000 0.455 273 D N 0.014 120.284 120.400 -0.216 0.000 2.117 273 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 273 D C 1.981 178.229 176.300 -0.087 0.000 0.987 273 D CA 1.489 55.375 54.000 -0.190 0.000 0.829 273 D CB -0.149 40.437 40.800 -0.357 0.000 0.961 273 D HN 0.322 nan 8.370 nan 0.000 0.460 274 L N -0.024 121.150 121.223 -0.081 0.000 2.056 274 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 274 L C 2.231 179.100 176.870 -0.002 0.000 1.078 274 L CA 1.398 56.213 54.840 -0.042 0.000 0.749 274 L CB -0.362 41.661 42.059 -0.060 0.000 0.901 274 L HN 0.157 nan 8.230 nan 0.000 0.433 275 L N -0.920 120.314 121.223 0.018 0.000 2.093 275 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 275 L C 2.382 179.311 176.870 0.098 0.000 1.085 275 L CA 0.860 55.754 54.840 0.090 0.000 0.755 275 L CB -0.537 41.609 42.059 0.145 0.000 0.904 275 L HN 0.325 nan 8.230 nan 0.000 0.435 276 E N -0.702 119.537 120.200 0.065 0.000 2.251 276 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 276 E C 0.452 177.072 176.600 0.033 0.000 0.964 276 E CA 0.275 56.711 56.400 0.060 0.000 0.868 276 E CB 0.035 29.777 29.700 0.070 0.000 0.828 276 E HN 0.340 nan 8.360 nan 0.000 0.481 277 N N 1.973 120.683 118.700 0.017 0.000 3.322 277 N HA 0.177 4.917 4.740 -0.000 0.000 0.290 277 N C 0.187 175.702 175.510 0.009 0.000 1.297 277 N CA 0.090 53.146 53.050 0.009 0.000 1.167 277 N CB 0.670 39.159 38.487 0.004 0.000 1.434 277 N HN 0.002 nan 8.380 nan 0.000 0.526 278 G N 1.023 109.832 108.800 0.015 0.000 2.588 278 G HA2 0.316 4.276 3.960 -0.000 0.000 0.281 278 G HA3 0.316 4.276 3.960 -0.000 0.000 0.281 278 G C -2.401 172.505 174.900 0.010 0.000 1.236 278 G CA -0.942 44.169 45.100 0.018 0.000 0.969 278 G HN 0.118 nan 8.290 nan 0.000 0.504 279 P HA 0.291 nan 4.420 nan 0.000 0.271 279 P C -0.048 177.254 177.300 0.003 0.000 1.216 279 P CA 1.285 64.390 63.100 0.009 0.000 0.776 279 P CB 0.472 32.181 31.700 0.014 0.000 0.881 280 D N 0.626 121.026 120.400 0.001 0.000 2.718 280 D HA -0.104 4.536 4.640 -0.000 0.000 0.242 280 D C 1.148 177.445 176.300 -0.004 0.000 1.123 280 D CA 1.637 55.636 54.000 -0.003 0.000 0.690 280 D CB -2.305 38.492 40.800 -0.004 0.000 1.059 280 D HN 0.840 nan 8.370 nan 0.000 0.429 281 G N -1.106 107.692 108.800 -0.004 0.000 3.019 281 G HA2 0.050 4.010 3.960 -0.000 0.000 0.231 281 G HA3 0.050 4.010 3.960 -0.000 0.000 0.231 281 G C 1.398 176.298 174.900 -0.001 0.000 1.225 281 G CA 2.209 47.307 45.100 -0.003 0.000 0.845 281 G HN 2.533 nan 8.290 nan 0.000 0.527 282 A N 2.451 125.268 122.820 -0.004 0.000 2.448 282 A HA 0.579 4.899 4.320 -0.000 0.000 0.239 282 A C -1.327 176.257 177.584 0.001 0.000 1.080 282 A CA 0.046 52.079 52.037 -0.007 0.000 0.779 282 A CB 0.005 18.995 19.000 -0.016 0.000 1.026 282 A HN 0.413 nan 8.150 nan 0.000 0.499 283 P HA 0.145 nan 4.420 nan 0.000 0.266 283 P C 0.332 177.648 177.300 0.026 0.000 1.195 283 P CA 0.686 63.797 63.100 0.018 0.000 0.768 283 P CB 0.777 32.477 31.700 -0.000 0.000 0.838 284 A N 2.462 125.318 122.820 0.061 0.000 2.169 284 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 284 A C 0.384 178.052 177.584 0.140 0.000 1.153 284 A CA 0.945 53.029 52.037 0.077 0.000 0.756 284 A CB -0.712 18.332 19.000 0.074 0.000 0.813 284 A HN 0.616 nan 8.150 nan 0.000 0.471 285 Y N 0.447 120.739 120.300 -0.014 0.000 2.406 285 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 285 Y C -0.340 175.529 175.900 -0.052 0.000 0.975 285 Y CA -1.415 56.672 58.100 -0.022 0.000 1.056 285 Y CB 1.509 39.959 38.460 -0.017 0.000 1.210 285 Y HN 0.250 nan 8.280 nan 0.000 0.448 286 D N 2.551 122.551 120.400 -0.667 0.000 2.469 286 D HA 0.211 4.851 4.640 -0.000 0.000 0.215 286 D C 0.591 176.405 176.300 -0.811 0.000 1.154 286 D CA 0.062 53.698 54.000 -0.606 0.000 0.832 286 D CB 0.459 41.073 40.800 -0.310 0.000 1.008 286 D HN 0.719 nan 8.370 nan 0.000 0.506 287 G N 1.304 109.255 108.800 -1.415 0.000 2.525 287 G HA2 0.449 4.409 3.960 -0.000 0.000 0.287 287 G HA3 0.449 4.409 3.960 -0.000 0.000 0.287 287 G C -2.633 171.973 174.900 -0.489 0.000 1.350 287 G CA -1.092 43.582 45.100 -0.710 0.000 1.039 287 G HN -0.032 nan 8.290 nan 0.000 0.513 288 P HA 0.281 nan 4.420 nan 0.000 0.269 288 P C -0.633 176.569 177.300 -0.163 0.000 1.209 288 P CA -0.268 62.754 63.100 -0.131 0.000 0.776 288 P CB 0.603 32.337 31.700 0.058 0.000 0.876 289 R N 1.419 121.743 120.500 -0.292 0.000 2.522 289 R HA 0.229 4.569 4.340 -0.000 0.000 0.290 289 R C 0.079 175.999 176.300 -0.633 0.000 1.216 289 R CA -0.168 55.663 56.100 -0.449 0.000 1.250 289 R CB -0.711 29.222 30.300 -0.612 0.000 1.143 289 R HN 0.524 nan 8.270 nan 0.000 0.553 290 H N 3.109 121.797 119.070 -0.636 0.000 2.562 290 H HA 0.199 4.755 4.556 -0.000 0.000 0.314 290 H C -0.792 174.151 175.328 -0.643 0.000 1.079 290 H CA -0.553 55.169 56.048 -0.544 0.000 1.349 290 H CB 0.629 30.275 29.762 -0.195 0.000 1.432 290 H HN 0.234 nan 8.280 nan 0.000 0.479 291 F N 3.721 123.226 119.950 -0.742 0.000 2.350 291 F HA 0.094 4.621 4.527 -0.000 0.000 0.365 291 F C 0.572 176.097 175.800 -0.459 0.000 1.122 291 F CA -0.796 56.856 58.000 -0.580 0.000 1.139 291 F CB 0.725 39.275 39.000 -0.751 0.000 1.220 291 F HN 0.494 nan 8.300 nan 0.000 0.499 292 D N 4.653 125.015 120.400 -0.062 0.000 2.485 292 D HA 0.167 4.807 4.640 -0.000 0.000 0.256 292 D C -0.968 175.403 176.300 0.118 0.000 1.141 292 D CA -0.142 53.877 54.000 0.031 0.000 0.942 292 D CB -0.034 40.877 40.800 0.186 0.000 1.003 292 D HN 0.370 nan 8.370 nan 0.000 0.507 293 Y N -0.248 120.006 120.300 -0.076 0.000 2.790 293 Y HA 0.721 5.271 4.550 -0.000 0.000 0.323 293 Y C -1.378 174.453 175.900 -0.115 0.000 1.230 293 Y CA -1.350 56.696 58.100 -0.090 0.000 1.121 293 Y CB 1.180 39.597 38.460 -0.072 0.000 1.328 293 Y HN -0.138 nan 8.280 nan 0.000 0.514 294 K N 1.709 121.685 120.400 -0.708 0.000 2.507 294 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 294 K C -3.093 173.317 176.600 -0.317 0.000 0.943 294 K CA -2.047 53.822 56.287 -0.697 0.000 0.794 294 K CB 2.352 34.372 32.500 -0.799 0.000 1.188 294 K HN 0.391 nan 8.250 nan 0.000 0.428 295 P HA 0.054 nan 4.420 nan 0.000 0.271 295 P C -0.713 176.702 177.300 0.192 0.000 1.220 295 P CA -0.122 63.014 63.100 0.059 0.000 0.768 295 P CB 0.782 32.450 31.700 -0.052 0.000 0.848 296 S N 2.548 118.355 115.700 0.178 0.000 2.559 296 S HA -0.056 4.414 4.470 -0.000 0.000 0.282 296 S C 1.582 176.297 174.600 0.192 0.000 1.336 296 S CA -0.210 58.121 58.200 0.218 0.000 1.037 296 S CB 0.184 63.477 63.200 0.154 0.000 0.853 296 S HN 0.480 nan 8.310 nan 0.000 0.523 297 R N 1.103 121.733 120.500 0.216 0.000 2.193 297 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 297 R C 2.024 178.317 176.300 -0.011 0.000 1.110 297 R CA 1.704 57.829 56.100 0.042 0.000 0.988 297 R CB -0.575 29.765 30.300 0.065 0.000 0.871 297 R HN 0.861 nan 8.270 nan 0.000 0.458 298 T N -1.867 112.703 114.554 0.027 0.000 3.118 298 T HA 0.053 4.403 4.350 -0.000 0.000 0.260 298 T C 0.148 174.841 174.700 -0.013 0.000 1.139 298 T CA 0.099 62.203 62.100 0.008 0.000 1.085 298 T CB 0.036 68.922 68.868 0.031 0.000 0.934 298 T HN 0.057 nan 8.240 nan 0.000 0.518 299 E N 2.688 122.870 120.200 -0.031 0.000 2.227 299 E HA 0.461 4.811 4.350 -0.000 0.000 0.268 299 E C -0.519 176.007 176.600 -0.122 0.000 0.990 299 E CA -0.706 55.660 56.400 -0.056 0.000 0.856 299 E CB 1.248 30.918 29.700 -0.051 0.000 1.159 299 E HN 0.563 nan 8.360 nan 0.000 0.401 300 D N -0.779 119.560 120.400 -0.102 0.000 2.549 300 D HA 0.058 4.698 4.640 -0.000 0.000 0.270 300 D C 0.768 176.954 176.300 -0.190 0.000 1.181 300 D CA -0.552 53.373 54.000 -0.125 0.000 1.070 300 D CB -0.083 40.712 40.800 -0.008 0.000 1.154 300 D HN 0.271 nan 8.370 nan 0.000 0.602 301 Y N -0.149 120.151 120.300 -0.001 0.000 2.315 301 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 301 Y C 1.703 177.644 175.900 0.068 0.000 1.154 301 Y CA 1.687 59.793 58.100 0.010 0.000 1.229 301 Y CB -0.232 38.310 38.460 0.136 0.000 0.980 301 Y HN 0.343 nan 8.280 nan 0.000 0.540 302 D N -1.355 119.166 120.400 0.201 0.000 2.149 302 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 302 D C 2.418 178.781 176.300 0.105 0.000 0.972 302 D CA 1.339 55.462 54.000 0.206 0.000 0.835 302 D CB -0.748 40.142 40.800 0.151 0.000 0.966 302 D HN 0.390 nan 8.370 nan 0.000 0.476 303 G N 0.796 109.606 108.800 0.016 0.000 2.408 303 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 303 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 303 G C 1.860 176.716 174.900 -0.074 0.000 1.150 303 G CA 0.591 45.684 45.100 -0.012 0.000 0.776 303 G HN 0.195 nan 8.290 nan 0.000 0.542 304 V N 0.054 119.835 119.914 -0.221 0.000 2.233 304 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 304 V C 2.489 178.305 176.094 -0.463 0.000 1.050 304 V CA 2.150 64.185 62.300 -0.441 0.000 1.010 304 V CB -0.758 30.622 31.823 -0.740 0.000 0.637 304 V HN 0.644 nan 8.190 nan 0.000 0.444 305 W N -0.409 120.933 121.300 0.070 0.000 2.374 305 W HA -0.099 4.561 4.660 -0.000 0.000 0.288 305 W C 2.580 179.102 176.519 0.005 0.000 1.218 305 W CA 0.745 58.107 57.345 0.027 0.000 1.245 305 W CB -0.306 29.177 29.460 0.037 0.000 1.126 305 W HN 0.159 nan 8.180 nan 0.000 0.545 306 E N 0.487 120.778 120.200 0.152 0.000 2.058 306 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 306 E C 2.319 178.940 176.600 0.034 0.000 0.997 306 E CA 2.007 58.461 56.400 0.090 0.000 0.801 306 E CB -0.891 28.851 29.700 0.069 0.000 0.746 306 E HN 0.319 nan 8.360 nan 0.000 0.450 307 S N 0.721 116.431 115.700 0.016 0.000 2.382 307 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 307 S C 2.232 176.760 174.600 -0.121 0.000 1.027 307 S CA 1.265 59.456 58.200 -0.016 0.000 0.991 307 S CB -0.180 63.097 63.200 0.127 0.000 0.823 307 S HN 0.251 nan 8.310 nan 0.000 0.469 308 A N 2.168 124.968 122.820 -0.033 0.000 1.902 308 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 308 A C 2.265 179.800 177.584 -0.082 0.000 1.181 308 A CA 1.671 53.654 52.037 -0.089 0.000 0.623 308 A CB -0.629 18.266 19.000 -0.175 0.000 0.818 308 A HN 0.596 nan 8.150 nan 0.000 0.443 309 K N -0.221 120.161 120.400 -0.030 0.000 2.148 309 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 309 K C 2.191 178.724 176.600 -0.112 0.000 1.050 309 K CA 0.986 57.254 56.287 -0.032 0.000 0.942 309 K CB -0.295 32.219 32.500 0.024 0.000 0.724 309 K HN 0.434 nan 8.250 nan 0.000 0.446 310 A N 1.774 124.511 122.820 -0.139 0.000 1.933 310 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 310 A C 1.802 179.197 177.584 -0.315 0.000 1.175 310 A CA 1.551 53.489 52.037 -0.165 0.000 0.628 310 A CB -0.481 18.441 19.000 -0.130 0.000 0.814 310 A HN 0.249 nan 8.150 nan 0.000 0.444 311 N N 0.159 118.530 118.700 -0.548 0.000 2.043 311 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 311 N C 1.773 176.809 175.510 -0.791 0.000 1.037 311 N CA 1.855 54.335 53.050 -0.949 0.000 0.851 311 N CB -0.389 37.043 38.487 -1.758 0.000 1.027 311 N HN 0.568 nan 8.380 nan 0.000 0.422 312 I N 1.463 121.631 120.570 -0.670 0.000 2.179 312 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 312 I C 2.475 178.459 176.117 -0.223 0.000 1.088 312 I CA 1.059 62.000 61.300 -0.599 0.000 1.357 312 I CB -0.210 37.544 38.000 -0.409 0.000 1.051 312 I HN 0.097 nan 8.210 nan 0.000 0.409 313 R N 0.113 120.545 120.500 -0.113 0.000 2.083 313 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 313 R C 2.328 178.664 176.300 0.060 0.000 1.137 313 R CA 1.313 57.414 56.100 0.003 0.000 0.951 313 R CB -0.408 29.897 30.300 0.008 0.000 0.851 313 R HN 0.304 nan 8.270 nan 0.000 0.434 314 M N -0.189 119.436 119.600 0.041 0.000 2.073 314 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 314 M C 2.206 178.652 176.300 0.243 0.000 1.070 314 M CA 1.636 56.998 55.300 0.103 0.000 1.103 314 M CB -1.079 31.552 32.600 0.051 0.000 1.321 314 M HN 0.119 nan 8.290 nan 0.000 0.405 315 Y N 1.026 121.473 120.300 0.245 0.000 2.128 315 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 315 Y C 2.284 178.361 175.900 0.295 0.000 1.154 315 Y CA 1.753 60.075 58.100 0.370 0.000 1.149 315 Y CB -0.399 38.283 38.460 0.371 0.000 0.976 315 Y HN 0.114 nan 8.280 nan 0.000 0.505 316 L N -0.904 120.601 121.223 0.471 0.000 2.093 316 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 316 L C 2.340 179.345 176.870 0.225 0.000 1.085 316 L CA 0.947 56.008 54.840 0.367 0.000 0.755 316 L CB -0.604 41.636 42.059 0.302 0.000 0.904 316 L HN 0.265 nan 8.230 nan 0.000 0.435 317 L N -0.522 120.803 121.223 0.170 0.000 2.056 317 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 317 L C 2.486 179.433 176.870 0.128 0.000 1.078 317 L CA 1.146 56.059 54.840 0.120 0.000 0.749 317 L CB -0.395 41.711 42.059 0.079 0.000 0.901 317 L HN 0.265 nan 8.230 nan 0.000 0.433 318 L N -0.289 121.017 121.223 0.139 0.000 2.056 318 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 318 L C 2.687 179.670 176.870 0.188 0.000 1.078 318 L CA 1.198 56.151 54.840 0.188 0.000 0.749 318 L CB -0.487 41.671 42.059 0.165 0.000 0.901 318 L HN 0.243 nan 8.230 nan 0.000 0.433 319 K N 0.615 121.080 120.400 0.108 0.000 2.032 319 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 319 K C 2.085 178.772 176.600 0.145 0.000 1.048 319 K CA 1.959 58.309 56.287 0.104 0.000 0.927 319 K CB -0.083 32.526 32.500 0.182 0.000 0.712 319 K HN 0.260 nan 8.250 nan 0.000 0.441 320 E N 0.283 120.578 120.200 0.159 0.000 2.085 320 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 320 E C 1.984 178.689 176.600 0.174 0.000 0.994 320 E CA 1.441 57.930 56.400 0.148 0.000 0.801 320 E CB 0.093 29.872 29.700 0.132 0.000 0.743 320 E HN 0.294 nan 8.360 nan 0.000 0.453 321 R N -0.197 120.434 120.500 0.218 0.000 2.119 321 R HA 0.046 4.386 4.340 -0.000 0.000 0.222 321 R C 2.335 178.889 176.300 0.424 0.000 1.088 321 R CA 0.865 57.140 56.100 0.292 0.000 0.984 321 R CB -0.129 30.289 30.300 0.196 0.000 0.884 321 R HN 0.157 nan 8.270 nan 0.000 0.447 322 A N 1.575 124.627 122.820 0.386 0.000 1.898 322 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 322 A C 1.679 179.378 177.584 0.190 0.000 1.181 322 A CA 1.224 53.378 52.037 0.196 0.000 0.620 322 A CB -0.128 18.842 19.000 -0.049 0.000 0.819 322 A HN 0.039 nan 8.150 nan 0.000 0.442 323 K N 0.036 120.519 120.400 0.138 0.000 2.002 323 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 323 K C 2.303 178.944 176.600 0.070 0.000 1.048 323 K CA 1.370 57.709 56.287 0.086 0.000 0.930 323 K CB -0.951 31.595 32.500 0.078 0.000 0.714 323 K HN 0.426 nan 8.250 nan 0.000 0.438 324 A N 1.400 124.285 122.820 0.108 0.000 1.940 324 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 324 A C 2.102 179.606 177.584 -0.133 0.000 1.176 324 A CA 1.467 53.553 52.037 0.082 0.000 0.631 324 A CB -0.757 18.375 19.000 0.219 0.000 0.814 324 A HN 0.323 nan 8.150 nan 0.000 0.446 325 F N 0.822 120.529 119.950 -0.405 0.000 2.069 325 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 325 F C 2.321 177.936 175.800 -0.308 0.000 1.113 325 F CA 2.009 59.597 58.000 -0.686 0.000 1.214 325 F CB -0.271 38.616 39.000 -0.189 0.000 0.978 325 F HN 0.063 nan 8.300 nan 0.000 0.474 326 R N 0.715 121.017 120.500 -0.331 0.000 2.120 326 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 326 R C 2.264 178.418 176.300 -0.245 0.000 1.123 326 R CA 1.181 57.058 56.100 -0.371 0.000 0.975 326 R CB -1.659 28.549 30.300 -0.153 0.000 0.866 326 R HN 0.445 nan 8.270 nan 0.000 0.446 327 A N 1.044 123.775 122.820 -0.149 0.000 2.167 327 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 327 A C 0.488 178.031 177.584 -0.068 0.000 1.151 327 A CA 0.041 52.030 52.037 -0.079 0.000 0.735 327 A CB -0.183 18.803 19.000 -0.023 0.000 0.802 327 A HN 0.096 nan 8.150 nan 0.000 0.467 328 D N 0.066 120.405 120.400 -0.101 0.000 2.371 328 D HA 0.193 4.833 4.640 -0.000 0.000 0.256 328 D C -1.601 174.681 176.300 -0.030 0.000 1.193 328 D CA -2.170 51.825 54.000 -0.008 0.000 0.881 328 D CB 1.203 42.066 40.800 0.105 0.000 1.143 328 D HN 0.020 nan 8.370 nan 0.000 0.473 329 P HA -0.129 nan 4.420 nan 0.000 0.218 329 P C 0.902 178.206 177.300 0.007 0.000 1.148 329 P CA 1.029 64.128 63.100 -0.002 0.000 0.822 329 P CB 0.332 32.038 31.700 0.011 0.000 0.784 330 E N -0.680 119.541 120.200 0.036 0.000 2.152 330 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 330 E C 1.939 178.566 176.600 0.045 0.000 0.983 330 E CA 0.723 57.153 56.400 0.050 0.000 0.818 330 E CB -0.278 29.468 29.700 0.078 0.000 0.758 330 E HN 0.072 nan 8.360 nan 0.000 0.467 331 V N 1.396 121.321 119.914 0.019 0.000 2.379 331 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 331 V C 2.329 178.372 176.094 -0.086 0.000 1.044 331 V CA 1.367 63.634 62.300 -0.054 0.000 1.036 331 V CB -0.359 31.302 31.823 -0.270 0.000 0.664 331 V HN 0.202 nan 8.190 nan 0.000 0.453 332 Q N 0.003 119.748 119.800 -0.092 0.000 2.112 332 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 332 Q C 2.233 178.220 176.000 -0.023 0.000 0.987 332 Q CA 2.099 57.861 55.803 -0.068 0.000 0.858 332 Q CB -0.430 28.273 28.738 -0.059 0.000 0.905 332 Q HN 0.792 nan 8.270 nan 0.000 0.420 333 E N -0.146 120.051 120.200 -0.005 0.000 2.077 333 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 333 E C 1.804 178.419 176.600 0.026 0.000 0.989 333 E CA 0.955 57.361 56.400 0.011 0.000 0.800 333 E CB 0.046 29.755 29.700 0.015 0.000 0.746 333 E HN 0.288 nan 8.360 nan 0.000 0.452 334 A N 1.092 123.935 122.820 0.039 0.000 1.898 334 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 334 A C 2.209 179.846 177.584 0.088 0.000 1.181 334 A CA 0.926 53.007 52.037 0.073 0.000 0.620 334 A CB -0.634 18.429 19.000 0.106 0.000 0.819 334 A HN 0.301 nan 8.150 nan 0.000 0.442 335 L N -0.666 120.593 121.223 0.060 0.000 2.042 335 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 335 L C 3.106 180.023 176.870 0.079 0.000 1.076 335 L CA 1.146 56.030 54.840 0.072 0.000 0.749 335 L CB -0.546 41.519 42.059 0.009 0.000 0.893 335 L HN 0.461 nan 8.230 nan 0.000 0.432 336 A N -0.045 122.802 122.820 0.046 0.000 1.877 336 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 336 A C 2.496 180.108 177.584 0.046 0.000 1.186 336 A CA 1.728 53.788 52.037 0.040 0.000 0.620 336 A CB -0.787 18.224 19.000 0.019 0.000 0.822 336 A HN 0.397 nan 8.150 nan 0.000 0.443 337 A N -0.917 121.926 122.820 0.038 0.000 2.070 337 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 337 A C 2.210 179.812 177.584 0.030 0.000 1.159 337 A CA 1.827 53.872 52.037 0.013 0.000 0.656 337 A CB -0.532 18.468 19.000 0.001 0.000 0.800 337 A HN 0.418 nan 8.150 nan 0.000 0.453 338 S N -1.008 114.759 115.700 0.113 0.000 2.558 338 S HA 0.103 4.573 4.470 -0.000 0.000 0.217 338 S C 0.535 175.330 174.600 0.325 0.000 0.975 338 S CA 0.406 58.742 58.200 0.226 0.000 0.912 338 S CB -0.078 63.372 63.200 0.416 0.000 0.776 338 S HN 0.612 nan 8.310 nan 0.000 0.526 339 K N -0.100 120.421 120.400 0.202 0.000 3.160 339 K HA -0.164 4.156 4.320 -0.000 0.000 0.280 339 K C 0.816 177.529 176.600 0.189 0.000 1.154 339 K CA 0.412 56.811 56.287 0.187 0.000 0.822 339 K CB -2.284 30.358 32.500 0.236 0.000 1.239 339 K HN 0.193 nan 8.250 nan 0.000 0.489 340 V N -0.067 119.957 119.914 0.184 0.000 2.252 340 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 340 V C 2.496 178.639 176.094 0.082 0.000 1.056 340 V CA 2.534 64.912 62.300 0.131 0.000 1.022 340 V CB -0.564 31.328 31.823 0.114 0.000 0.641 340 V HN 0.662 nan 8.190 nan 0.000 0.445 341 A N -0.928 121.932 122.820 0.067 0.000 2.119 341 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 341 A C 2.200 179.814 177.584 0.050 0.000 1.153 341 A CA 1.390 53.455 52.037 0.046 0.000 0.692 341 A CB -0.491 18.528 19.000 0.032 0.000 0.799 341 A HN 0.644 nan 8.150 nan 0.000 0.458 342 E N -0.630 119.610 120.200 0.067 0.000 2.338 342 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 342 E C 1.594 178.230 176.600 0.060 0.000 1.007 342 E CA 0.502 56.941 56.400 0.065 0.000 0.849 342 E CB -0.112 29.639 29.700 0.084 0.000 0.774 342 E HN 0.479 nan 8.360 nan 0.000 0.506 343 L N 0.892 122.150 121.223 0.058 0.000 2.291 343 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 343 L C 1.570 178.457 176.870 0.028 0.000 1.120 343 L CA 1.583 56.446 54.840 0.039 0.000 0.799 343 L CB 0.039 42.113 42.059 0.025 0.000 0.925 343 L HN -0.071 nan 8.230 nan 0.000 0.446 344 K N -1.352 119.066 120.400 0.031 0.000 2.366 344 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 344 K C 0.431 177.049 176.600 0.030 0.000 1.044 344 K CA 0.389 56.694 56.287 0.029 0.000 0.973 344 K CB -0.116 32.401 32.500 0.028 0.000 0.767 344 K HN 0.220 nan 8.250 nan 0.000 0.475 345 T N 3.387 117.959 114.554 0.031 0.000 2.794 345 T HA 0.179 4.529 4.350 -0.000 0.000 0.296 345 T C -2.400 172.317 174.700 0.028 0.000 0.949 345 T CA -1.406 60.711 62.100 0.028 0.000 1.101 345 T CB 1.045 69.930 68.868 0.029 0.000 0.905 345 T HN -0.080 nan 8.240 nan 0.000 0.516 346 P HA 0.088 nan 4.420 nan 0.000 0.266 346 P C 0.987 178.300 177.300 0.021 0.000 1.193 346 P CA -0.022 63.093 63.100 0.024 0.000 0.770 346 P CB 0.373 32.086 31.700 0.022 0.000 0.836 347 T N 1.151 115.716 114.554 0.020 0.000 2.788 347 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 347 T C 0.842 175.549 174.700 0.012 0.000 1.044 347 T CA 1.105 63.214 62.100 0.015 0.000 1.139 347 T CB -0.363 68.512 68.868 0.012 0.000 0.867 347 T HN 0.234 nan 8.240 nan 0.000 0.454 348 L N 1.828 123.058 121.223 0.012 0.000 2.343 348 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 348 L C 0.305 177.179 176.870 0.007 0.000 1.056 348 L CA -1.065 53.780 54.840 0.008 0.000 0.804 348 L CB 0.600 42.663 42.059 0.007 0.000 1.203 348 L HN 0.015 nan 8.230 nan 0.000 0.440 349 N N 1.889 120.591 118.700 0.003 0.000 2.453 349 N HA 0.181 4.921 4.740 -0.000 0.000 0.253 349 N C -2.370 173.140 175.510 -0.001 0.000 1.252 349 N CA -1.139 51.913 53.050 0.002 0.000 0.917 349 N CB 0.305 38.793 38.487 0.001 0.000 1.117 349 N HN 0.295 nan 8.380 nan 0.000 0.442 350 P HA 0.035 nan 4.420 nan 0.000 0.262 350 P C 0.846 178.141 177.300 -0.009 0.000 1.182 350 P CA 0.635 63.734 63.100 -0.003 0.000 0.761 350 P CB 0.248 31.947 31.700 -0.001 0.000 0.795 351 G N 1.605 110.397 108.800 -0.013 0.000 2.205 351 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.261 351 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.261 351 G C 0.205 175.084 174.900 -0.035 0.000 0.980 351 G CA -0.120 44.966 45.100 -0.023 0.000 0.632 351 G HN 0.599 nan 8.290 nan 0.000 0.533 352 E N 0.617 120.799 120.200 -0.030 0.000 2.313 352 E HA 0.533 4.883 4.350 -0.000 0.000 0.276 352 E C 0.841 177.408 176.600 -0.055 0.000 1.031 352 E CA 0.330 56.705 56.400 -0.043 0.000 0.857 352 E CB 0.646 30.331 29.700 -0.025 0.000 1.040 352 E HN 0.435 nan 8.360 nan 0.000 0.408 353 G N 1.484 110.223 108.800 -0.103 0.000 3.140 353 G HA2 0.125 4.085 3.960 -0.000 0.000 0.271 353 G HA3 0.125 4.085 3.960 -0.000 0.000 0.271 353 G C 0.005 174.811 174.900 -0.157 0.000 1.370 353 G CA -0.355 44.662 45.100 -0.138 0.000 1.014 353 G HN 0.712 nan 8.290 nan 0.000 0.541 354 Y N -1.121 119.170 120.300 -0.015 0.000 2.256 354 Y HA 0.086 4.636 4.550 -0.000 0.000 0.288 354 Y C 2.615 178.502 175.900 -0.021 0.000 1.155 354 Y CA 1.566 59.653 58.100 -0.022 0.000 1.203 354 Y CB -0.950 37.494 38.460 -0.027 0.000 0.980 354 Y HN 0.369 nan 8.280 nan 0.000 0.530 355 A N 0.910 123.396 122.820 -0.556 0.000 1.877 355 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 355 A C 1.956 179.478 177.584 -0.104 0.000 1.186 355 A CA 2.025 53.911 52.037 -0.251 0.000 0.620 355 A CB -0.685 18.108 19.000 -0.346 0.000 0.822 355 A HN 0.514 nan 8.150 nan 0.000 0.443 356 E N -0.633 119.494 120.200 -0.123 0.000 2.107 356 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 356 E C 1.833 178.418 176.600 -0.025 0.000 0.982 356 E CA 0.764 57.128 56.400 -0.060 0.000 0.809 356 E CB -0.334 29.328 29.700 -0.063 0.000 0.756 356 E HN 0.475 nan 8.360 nan 0.000 0.459 357 L N 0.303 121.516 121.223 -0.017 0.000 2.046 357 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 357 L C 1.826 178.708 176.870 0.019 0.000 1.077 357 L CA 1.494 56.339 54.840 0.009 0.000 0.747 357 L CB -0.278 41.792 42.059 0.019 0.000 0.896 357 L HN 0.153 nan 8.230 nan 0.000 0.432 358 L N -0.743 120.499 121.223 0.032 0.000 2.131 358 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 358 L C 2.458 179.346 176.870 0.031 0.000 1.092 358 L CA 1.036 55.895 54.840 0.031 0.000 0.759 358 L CB -0.704 41.392 42.059 0.062 0.000 0.903 358 L HN 0.374 nan 8.230 nan 0.000 0.435 359 A N -1.469 121.365 122.820 0.023 0.000 2.119 359 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 359 A C 0.879 178.482 177.584 0.032 0.000 1.152 359 A CA 0.374 52.425 52.037 0.023 0.000 0.708 359 A CB -0.281 18.724 19.000 0.008 0.000 0.805 359 A HN 0.254 nan 8.150 nan 0.000 0.460 360 D N 0.089 120.510 120.400 0.035 0.000 2.422 360 D HA 0.206 4.846 4.640 -0.000 0.000 0.227 360 D C 1.149 177.492 176.300 0.071 0.000 1.190 360 D CA -0.159 53.867 54.000 0.043 0.000 0.905 360 D CB 0.198 41.016 40.800 0.031 0.000 1.034 360 D HN 0.247 nan 8.370 nan 0.000 0.507 361 R N 1.165 121.710 120.500 0.075 0.000 2.152 361 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 361 R C 2.017 178.383 176.300 0.111 0.000 1.117 361 R CA 1.296 57.456 56.100 0.098 0.000 0.981 361 R CB -0.012 30.334 30.300 0.076 0.000 0.870 361 R HN 0.421 nan 8.270 nan 0.000 0.451 362 S N -0.160 115.596 115.700 0.094 0.000 2.515 362 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 362 S C 1.797 176.476 174.600 0.131 0.000 0.987 362 S CA 0.747 59.018 58.200 0.118 0.000 0.936 362 S CB 0.323 63.580 63.200 0.095 0.000 0.766 362 S HN 0.319 nan 8.310 nan 0.000 0.528 363 A N -0.886 121.981 122.820 0.079 0.000 2.238 363 A HA 0.568 4.888 4.320 -0.000 0.000 0.210 363 A C 1.177 178.818 177.584 0.094 0.000 1.179 363 A CA 0.127 52.154 52.037 -0.017 0.000 0.827 363 A CB -0.265 18.737 19.000 0.004 0.000 0.856 363 A HN 0.624 nan 8.150 nan 0.000 0.488 364 F N -1.533 118.422 119.950 0.008 0.000 1.826 364 F HA 0.189 4.716 4.527 -0.000 0.000 0.231 364 F C 1.344 177.202 175.800 0.096 0.000 1.252 364 F CA 0.539 58.566 58.000 0.044 0.000 1.294 364 F CB -0.325 38.682 39.000 0.012 0.000 1.951 364 F HN 0.037 nan 8.300 nan 0.000 0.188 365 E N 0.826 121.122 120.200 0.160 0.000 2.114 365 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 365 E C 0.659 177.252 176.600 -0.011 0.000 1.008 365 E CA 2.059 58.483 56.400 0.040 0.000 0.810 365 E CB -0.270 29.502 29.700 0.120 0.000 0.739 365 E HN 0.363 nan 8.360 nan 0.000 0.456 366 D N -1.185 119.243 120.400 0.047 0.000 2.424 366 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 366 D C -0.689 175.653 176.300 0.071 0.000 1.150 366 D CA -0.207 53.815 54.000 0.037 0.000 0.831 366 D CB -0.138 40.690 40.800 0.046 0.000 0.981 366 D HN 0.137 nan 8.370 nan 0.000 0.500 367 Y N 1.751 122.004 120.300 -0.079 0.000 2.316 367 Y HA 0.210 4.760 4.550 -0.000 0.000 0.331 367 Y C 0.100 175.950 175.900 -0.083 0.000 1.083 367 Y CA -0.771 57.292 58.100 -0.062 0.000 1.206 367 Y CB 0.895 39.327 38.460 -0.048 0.000 1.195 367 Y HN -0.274 nan 8.280 nan 0.000 0.497 368 D N 5.248 125.339 120.400 -0.515 0.000 2.522 368 D HA 0.263 4.903 4.640 -0.000 0.000 0.218 368 D C 0.761 176.691 176.300 -0.617 0.000 1.149 368 D CA 0.397 54.137 54.000 -0.434 0.000 0.981 368 D CB 0.510 41.132 40.800 -0.296 0.000 1.041 368 D HN 0.775 nan 8.370 nan 0.000 0.518 369 A N 3.187 125.743 122.820 -0.441 0.000 1.933 369 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 369 A C 1.771 179.262 177.584 -0.155 0.000 1.175 369 A CA 1.262 53.158 52.037 -0.236 0.000 0.628 369 A CB -0.085 18.916 19.000 0.002 0.000 0.814 369 A HN 0.409 nan 8.150 nan 0.000 0.444 370 D N 0.166 120.483 120.400 -0.139 0.000 2.117 370 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 370 D C 2.217 178.453 176.300 -0.107 0.000 0.987 370 D CA 1.636 55.579 54.000 -0.095 0.000 0.829 370 D CB -0.475 40.278 40.800 -0.079 0.000 0.961 370 D HN 0.436 nan 8.370 nan 0.000 0.460 371 A N 0.504 123.235 122.820 -0.148 0.000 1.898 371 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 371 A C 2.496 179.997 177.584 -0.139 0.000 1.181 371 A CA 1.154 53.109 52.037 -0.136 0.000 0.620 371 A CB -0.691 18.221 19.000 -0.147 0.000 0.819 371 A HN 0.141 nan 8.150 nan 0.000 0.442 372 V N 0.099 119.905 119.914 -0.180 0.000 2.343 372 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 372 V C 2.759 178.811 176.094 -0.070 0.000 1.051 372 V CA 1.852 64.078 62.300 -0.125 0.000 1.036 372 V CB -1.527 30.238 31.823 -0.097 0.000 0.654 372 V HN 0.598 nan 8.190 nan 0.000 0.451 373 G N -0.532 108.242 108.800 -0.043 0.000 2.498 373 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 373 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 373 G C 1.567 176.455 174.900 -0.020 0.000 1.119 373 G CA 0.909 46.010 45.100 0.002 0.000 0.766 373 G HN 0.624 nan 8.290 nan 0.000 0.552 374 A N -0.022 122.765 122.820 -0.056 0.000 2.072 374 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 374 A C 1.306 178.838 177.584 -0.087 0.000 1.156 374 A CA 0.259 52.261 52.037 -0.058 0.000 0.701 374 A CB 0.070 19.034 19.000 -0.060 0.000 0.816 374 A HN 0.339 nan 8.150 nan 0.000 0.458 375 K N 0.847 121.166 120.400 -0.136 0.000 2.322 375 K HA 0.403 4.723 4.320 -0.000 0.000 0.283 375 K C 0.463 176.890 176.600 -0.288 0.000 1.042 375 K CA 0.079 56.241 56.287 -0.208 0.000 0.958 375 K CB 0.954 33.291 32.500 -0.273 0.000 0.984 375 K HN 0.265 nan 8.250 nan 0.000 0.473 376 G N 1.156 109.809 108.800 -0.245 0.000 2.507 376 G HA2 0.239 4.199 3.960 -0.000 0.000 0.271 376 G HA3 0.239 4.199 3.960 -0.000 0.000 0.271 376 G C -0.217 174.436 174.900 -0.412 0.000 1.189 376 G CA -0.590 44.378 45.100 -0.219 0.000 0.859 376 G HN 0.563 nan 8.290 nan 0.000 0.542 377 F N 0.136 119.843 119.950 -0.405 0.000 2.749 377 F HA 0.261 4.788 4.527 -0.000 0.000 0.300 377 F C 2.103 177.519 175.800 -0.640 0.000 1.103 377 F CA 0.449 58.010 58.000 -0.731 0.000 1.342 377 F CB 0.529 38.584 39.000 -1.576 0.000 1.098 377 F HN 0.696 nan 8.300 nan 0.000 0.586 378 G N 0.201 108.877 108.800 -0.207 0.000 2.249 378 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.273 378 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.273 378 G C 0.778 175.743 174.900 0.109 0.000 1.036 378 G CA 0.420 45.497 45.100 -0.039 0.000 0.824 378 G HN 0.259 nan 8.290 nan 0.000 0.504 379 F N -0.057 119.975 119.950 0.136 0.000 2.206 379 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 379 F C 2.743 178.594 175.800 0.085 0.000 1.090 379 F CA 1.072 59.135 58.000 0.105 0.000 1.323 379 F CB -0.931 38.118 39.000 0.083 0.000 1.028 379 F HN 0.191 nan 8.300 nan 0.000 0.492 380 V N 0.323 120.389 119.914 0.253 0.000 2.295 380 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 380 V C 2.491 178.669 176.094 0.140 0.000 1.049 380 V CA 2.127 64.523 62.300 0.161 0.000 1.024 380 V CB -0.770 31.122 31.823 0.115 0.000 0.648 380 V HN 0.260 nan 8.190 nan 0.000 0.447 381 K N -0.056 120.423 120.400 0.132 0.000 2.063 381 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 381 K C 2.180 178.874 176.600 0.156 0.000 1.048 381 K CA 1.867 58.225 56.287 0.119 0.000 0.928 381 K CB -0.288 32.270 32.500 0.096 0.000 0.713 381 K HN 0.346 nan 8.250 nan 0.000 0.442 382 L N 1.807 123.149 121.223 0.198 0.000 2.046 382 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 382 L C 1.892 178.908 176.870 0.243 0.000 1.077 382 L CA 2.019 57.006 54.840 0.246 0.000 0.747 382 L CB -0.909 41.322 42.059 0.287 0.000 0.896 382 L HN 0.269 nan 8.230 nan 0.000 0.432 383 N N -0.938 117.873 118.700 0.186 0.000 2.120 383 N HA -0.262 4.478 4.740 -0.000 0.000 0.188 383 N C 1.940 177.512 175.510 0.104 0.000 1.024 383 N CA 1.424 54.550 53.050 0.126 0.000 0.852 383 N CB -0.214 38.330 38.487 0.095 0.000 1.003 383 N HN 0.466 nan 8.380 nan 0.000 0.424 384 Q N 0.356 120.220 119.800 0.105 0.000 2.096 384 Q HA -0.044 4.296 4.340 -0.000 0.000 0.204 384 Q C 1.940 177.999 176.000 0.099 0.000 0.982 384 Q CA 1.498 57.348 55.803 0.078 0.000 0.850 384 Q CB -0.429 28.350 28.738 0.068 0.000 0.901 384 Q HN 0.514 nan 8.270 nan 0.000 0.422 385 L N -0.524 120.802 121.223 0.173 0.000 2.056 385 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 385 L C 2.386 179.473 176.870 0.362 0.000 1.078 385 L CA 0.954 55.957 54.840 0.273 0.000 0.749 385 L CB -0.781 41.484 42.059 0.343 0.000 0.901 385 L HN 0.312 nan 8.230 nan 0.000 0.433 386 A N 0.574 123.543 122.820 0.249 0.000 1.865 386 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 386 A C 2.207 179.744 177.584 -0.077 0.000 1.191 386 A CA 1.727 53.682 52.037 -0.136 0.000 0.623 386 A CB -0.730 18.102 19.000 -0.280 0.000 0.826 386 A HN 0.344 nan 8.150 nan 0.000 0.444 387 I N -0.424 120.110 120.570 -0.060 0.000 2.226 387 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 387 I C 2.463 178.498 176.117 -0.137 0.000 1.100 387 I CA 1.637 62.855 61.300 -0.138 0.000 1.374 387 I CB -0.504 37.451 38.000 -0.074 0.000 1.057 387 I HN 0.440 nan 8.210 nan 0.000 0.413 388 E N -0.237 119.924 120.200 -0.065 0.000 2.153 388 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 388 E C 2.099 178.599 176.600 -0.167 0.000 0.988 388 E CA 0.825 57.163 56.400 -0.104 0.000 0.811 388 E CB -0.126 29.525 29.700 -0.082 0.000 0.746 388 E HN 0.583 nan 8.360 nan 0.000 0.466 389 H N 0.257 119.303 119.070 -0.040 0.000 2.357 389 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 389 H C 2.312 177.529 175.328 -0.185 0.000 1.082 389 H CA 1.056 57.096 56.048 -0.013 0.000 1.342 389 H CB -0.049 29.812 29.762 0.165 0.000 1.389 389 H HN 0.131 nan 8.280 nan 0.000 0.511 390 L N 1.068 122.080 121.223 -0.351 0.000 2.046 390 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 390 L C 2.059 178.750 176.870 -0.298 0.000 1.077 390 L CA 1.328 55.805 54.840 -0.605 0.000 0.747 390 L CB -0.586 40.879 42.059 -0.989 0.000 0.896 390 L HN 0.141 nan 8.230 nan 0.000 0.432 391 L N -0.273 120.823 121.223 -0.213 0.000 2.610 391 L HA 0.153 4.493 4.340 -0.000 0.000 0.232 391 L C 1.450 178.259 176.870 -0.102 0.000 1.149 391 L CA 0.558 55.314 54.840 -0.141 0.000 0.872 391 L CB -1.153 40.836 42.059 -0.116 0.000 0.992 391 L HN 0.581 nan 8.230 nan 0.000 0.447 392 G N 0.431 109.174 108.800 -0.096 0.000 2.221 392 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.265 392 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.265 392 G C 0.780 175.636 174.900 -0.073 0.000 1.041 392 G CA 0.395 45.460 45.100 -0.059 0.000 0.807 392 G HN 0.496 nan 8.290 nan 0.000 0.502 393 A N -0.865 121.892 122.820 -0.106 0.000 2.275 393 A HA 0.570 4.890 4.320 -0.000 0.000 0.212 393 A C 1.451 178.964 177.584 -0.118 0.000 1.201 393 A CA 1.194 53.173 52.037 -0.095 0.000 0.843 393 A CB 0.163 19.110 19.000 -0.089 0.000 0.873 393 A HN 0.670 nan 8.150 nan 0.000 0.492 394 R N 0.000 120.391 120.500 -0.181 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 394 R CB 0.000 30.050 30.300 -0.417 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535