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 1bhw_1_B DATA FIRST_RESID 3 DATA SEQUENCE VQATREDKFS FGLWTVGWQA RDAFGDATRT ALDPVEAVHK LAEIGAYGIT DATA SEQUENCE FHDDDLVPFG SDAQTRDGII AGFKKALDET GLIVPMVTTN LFTHPVFKDG DATA SEQUENCE GFTSNDRSVR RYAIRKVLRQ MDLGAELGAK TLVLWGGREG AEYDSAKDVS DATA SEQUENCE AALDRYREAL NLLAQYSEDR GYGLRFAIEP KPNEPRGDIL LPTAGHAIAF DATA SEQUENCE VQELERPELF GINPETGNEQ 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 62.354 62.300 0.090 0.000 1.235 3 V CB 0.000 31.891 31.823 0.114 0.000 1.184 4 Q N 0.663 120.529 119.800 0.109 0.000 2.345 4 Q HA 0.783 5.123 4.340 -0.001 0.000 0.275 4 Q C -0.852 175.244 176.000 0.159 0.000 1.063 4 Q CA -0.015 55.857 55.803 0.114 0.000 0.819 4 Q CB 2.279 31.069 28.738 0.087 0.000 1.356 4 Q HN 1.451 nan 8.270 nan 0.000 0.418 5 A N 2.433 125.371 122.820 0.197 0.000 2.388 5 A HA 0.633 4.953 4.320 -0.001 0.000 0.257 5 A C 0.252 177.951 177.584 0.192 0.000 1.095 5 A CA 0.361 52.577 52.037 0.298 0.000 0.791 5 A CB 0.186 19.440 19.000 0.423 0.000 1.029 5 A HN 0.809 nan 8.150 nan 0.000 0.489 6 T N -0.607 114.023 114.554 0.127 0.000 2.927 6 T HA 0.483 4.833 4.350 -0.001 0.000 0.286 6 T C 0.852 175.560 174.700 0.014 0.000 1.040 6 T CA -0.722 61.413 62.100 0.058 0.000 1.010 6 T CB 1.194 70.075 68.868 0.021 0.000 1.177 6 T HN 0.564 nan 8.240 nan 0.000 0.546 7 R N -0.038 120.470 120.500 0.014 0.000 2.235 7 R HA 0.012 4.351 4.340 -0.001 0.000 0.213 7 R C 1.969 178.165 176.300 -0.173 0.000 1.059 7 R CA 1.064 57.168 56.100 0.007 0.000 0.997 7 R CB -0.090 30.267 30.300 0.096 0.000 0.884 7 R HN 0.751 nan 8.270 nan 0.000 0.462 8 E N 0.249 120.347 120.200 -0.170 0.000 2.418 8 E HA -0.126 4.223 4.350 -0.001 0.000 0.197 8 E C 0.802 177.173 176.600 -0.382 0.000 1.026 8 E CA 0.534 56.789 56.400 -0.241 0.000 0.862 8 E CB 0.141 29.753 29.700 -0.146 0.000 0.799 8 E HN 0.307 nan 8.360 nan 0.000 0.518 9 D N 0.961 121.081 120.400 -0.468 0.000 2.234 9 D HA -0.055 4.584 4.640 -0.001 0.000 0.205 9 D C 0.108 175.737 176.300 -1.118 0.000 0.962 9 D CA 0.521 54.041 54.000 -0.799 0.000 0.855 9 D CB 0.114 40.367 40.800 -0.911 0.000 0.951 9 D HN 0.016 nan 8.370 nan 0.000 0.500 10 K N 0.202 120.004 120.400 -0.998 0.000 3.244 10 K HA -0.188 4.131 4.320 -0.001 0.000 0.270 10 K C -0.845 175.329 176.600 -0.710 0.000 1.016 10 K CA 0.007 55.489 56.287 -1.342 0.000 0.754 10 K CB -1.688 30.097 32.500 -1.191 0.000 1.326 10 K HN 0.067 nan 8.250 nan 0.000 0.465 11 F N 1.206 121.071 119.950 -0.142 0.000 2.445 11 F HA 0.188 4.715 4.527 -0.001 0.000 0.359 11 F C 1.303 177.251 175.800 0.247 0.000 1.101 11 F CA -0.422 57.567 58.000 -0.018 0.000 1.177 11 F CB 1.107 40.206 39.000 0.166 0.000 1.110 11 F HN 0.155 nan 8.300 nan 0.000 0.522 12 S N 2.746 118.601 115.700 0.258 0.000 2.599 12 S HA 0.882 5.352 4.470 -0.001 0.000 0.294 12 S C -1.234 173.425 174.600 0.099 0.000 1.094 12 S CA -0.764 57.652 58.200 0.360 0.000 0.931 12 S CB 2.052 65.501 63.200 0.416 0.000 1.093 12 S HN 0.277 nan 8.310 nan 0.000 0.488 13 F N -0.334 119.750 119.950 0.223 0.000 2.601 13 F HA 0.689 5.215 4.527 -0.001 0.000 0.309 13 F C 0.734 176.514 175.800 -0.033 0.000 1.089 13 F CA -0.486 57.527 58.000 0.021 0.000 0.940 13 F CB 2.171 41.252 39.000 0.136 0.000 1.273 13 F HN 0.991 nan 8.300 nan 0.000 0.450 14 G N 1.229 109.888 108.800 -0.234 0.000 2.420 14 G HA2 0.382 4.342 3.960 -0.001 0.000 0.284 14 G HA3 0.382 4.342 3.960 -0.001 0.000 0.284 14 G C 0.479 175.113 174.900 -0.442 0.000 1.177 14 G CA -0.420 44.176 45.100 -0.840 0.000 0.841 14 G HN 0.744 nan 8.290 nan 0.000 0.527 15 L N 1.442 122.648 121.223 -0.028 0.000 2.131 15 L HA -0.003 4.336 4.340 -0.001 0.000 0.210 15 L C 2.314 179.318 176.870 0.224 0.000 1.092 15 L CA 1.753 56.718 54.840 0.207 0.000 0.759 15 L CB -0.657 41.615 42.059 0.355 0.000 0.903 15 L HN 0.852 nan 8.230 nan 0.000 0.435 16 W N -1.096 120.388 121.300 0.307 0.000 2.937 16 W HA 0.109 4.769 4.660 -0.000 0.000 0.245 16 W C 2.030 178.661 176.519 0.186 0.000 1.306 16 W CA 0.859 58.367 57.345 0.272 0.000 1.470 16 W CB -1.648 28.016 29.460 0.339 0.000 1.132 16 W HN 0.229 nan 8.180 nan 0.000 0.675 17 T N -0.082 114.274 114.554 -0.330 0.000 2.673 17 T HA -0.201 4.148 4.350 -0.001 0.000 0.248 17 T C 1.891 176.454 174.700 -0.229 0.000 1.080 17 T CA 2.256 64.143 62.100 -0.356 0.000 1.203 17 T CB -1.203 67.433 68.868 -0.386 0.000 0.893 17 T HN 0.343 nan 8.240 nan 0.000 0.404 18 V N 0.226 120.038 119.914 -0.171 0.000 2.867 18 V HA 0.248 4.367 4.120 -0.001 0.000 0.260 18 V C 2.512 178.583 176.094 -0.038 0.000 1.099 18 V CA 1.556 63.725 62.300 -0.217 0.000 1.122 18 V CB -1.654 29.957 31.823 -0.353 0.000 0.708 18 V HN 0.678 nan 8.190 nan 0.000 0.490 19 G N -1.390 107.471 108.800 0.103 0.000 3.042 19 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.212 19 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.212 19 G C 0.234 175.279 174.900 0.241 0.000 1.166 19 G CA -0.359 44.866 45.100 0.209 0.000 0.767 19 G HN 0.636 nan 8.290 nan 0.000 0.546 20 W N 1.989 123.294 121.300 0.008 0.000 2.381 20 W HA 0.262 4.922 4.660 -0.001 0.000 0.321 20 W C 1.117 177.621 176.519 -0.025 0.000 1.407 20 W CA -0.424 56.931 57.345 0.016 0.000 1.274 20 W CB 0.602 30.046 29.460 -0.027 0.000 1.310 20 W HN 0.151 nan 8.180 nan 0.000 0.551 21 Q N 5.152 124.744 119.800 -0.346 0.000 2.472 21 Q HA 0.123 4.462 4.340 -0.001 0.000 0.208 21 Q C 1.359 176.904 176.000 -0.758 0.000 0.958 21 Q CA 0.807 56.362 55.803 -0.413 0.000 0.932 21 Q CB -0.032 28.584 28.738 -0.203 0.000 1.007 21 Q HN 0.740 nan 8.270 nan 0.000 0.508 22 A N 1.586 123.414 122.820 -1.653 0.000 3.009 22 A HA -0.214 4.106 4.320 -0.001 0.000 0.264 22 A C 0.119 177.177 177.584 -0.877 0.000 1.408 22 A CA 0.745 51.633 52.037 -1.916 0.000 0.789 22 A CB -1.971 16.401 19.000 -1.046 0.000 1.040 22 A HN 0.397 nan 8.150 nan 0.000 0.576 23 R N 0.392 120.533 120.500 -0.598 0.000 2.210 23 R HA 0.419 4.758 4.340 -0.001 0.000 0.338 23 R C 0.127 176.449 176.300 0.036 0.000 1.062 23 R CA 0.267 56.257 56.100 -0.183 0.000 0.902 23 R CB 0.325 30.566 30.300 -0.099 0.000 1.050 23 R HN 0.623 nan 8.270 nan 0.000 0.461 24 D N 3.684 124.147 120.400 0.105 0.000 2.588 24 D HA 0.206 4.846 4.640 -0.001 0.000 0.268 24 D C 0.761 177.137 176.300 0.126 0.000 1.176 24 D CA -0.429 53.720 54.000 0.247 0.000 1.080 24 D CB 0.418 41.409 40.800 0.318 0.000 1.186 24 D HN 0.321 nan 8.370 nan 0.000 0.619 25 A N -1.154 121.729 122.820 0.105 0.000 2.070 25 A HA -0.006 4.314 4.320 -0.001 0.000 0.220 25 A C 1.297 178.671 177.584 -0.350 0.000 1.159 25 A CA 0.883 52.843 52.037 -0.129 0.000 0.656 25 A CB -0.859 18.007 19.000 -0.222 0.000 0.800 25 A HN 0.455 nan 8.150 nan 0.000 0.453 26 F N -1.490 118.447 119.950 -0.022 0.000 2.688 26 F HA 0.463 4.990 4.527 -0.001 0.000 0.310 26 F C 1.014 176.798 175.800 -0.026 0.000 1.098 26 F CA 0.291 58.272 58.000 -0.030 0.000 1.228 26 F CB 0.819 39.789 39.000 -0.051 0.000 1.042 26 F HN 0.265 nan 8.300 nan 0.000 0.557 27 G N -0.920 107.942 108.800 0.103 0.000 2.576 27 G HA2 0.328 4.288 3.960 -0.001 0.000 0.290 27 G HA3 0.328 4.288 3.960 -0.001 0.000 0.290 27 G C -1.776 173.123 174.900 -0.003 0.000 1.442 27 G CA -0.797 44.332 45.100 0.048 0.000 0.792 27 G HN -0.230 nan 8.290 nan 0.000 0.491 28 D N 0.155 120.542 120.400 -0.023 0.000 2.358 28 D HA 0.493 5.133 4.640 -0.001 0.000 0.244 28 D C 0.984 177.225 176.300 -0.098 0.000 1.163 28 D CA 0.417 54.387 54.000 -0.051 0.000 0.945 28 D CB 1.312 42.089 40.800 -0.039 0.000 1.152 28 D HN 0.635 nan 8.370 nan 0.000 0.451 29 A N 0.163 122.909 122.820 -0.122 0.000 2.511 29 A HA 0.251 4.571 4.320 -0.001 0.000 0.242 29 A C 1.138 178.629 177.584 -0.156 0.000 1.069 29 A CA 0.219 52.141 52.037 -0.192 0.000 0.763 29 A CB -0.034 18.871 19.000 -0.159 0.000 1.001 29 A HN 0.612 nan 8.150 nan 0.000 0.498 30 T N -0.291 114.140 114.554 -0.205 0.000 3.054 30 T HA 0.308 4.658 4.350 -0.001 0.000 0.255 30 T C 0.598 175.214 174.700 -0.140 0.000 1.035 30 T CA -0.020 61.991 62.100 -0.150 0.000 0.941 30 T CB -0.020 68.758 68.868 -0.150 0.000 1.026 30 T HN 0.661 nan 8.240 nan 0.000 0.533 31 R N 1.536 121.937 120.500 -0.164 0.000 2.744 31 R HA 0.548 4.888 4.340 -0.001 0.000 0.279 31 R C -0.326 175.985 176.300 0.018 0.000 0.977 31 R CA -0.664 55.372 56.100 -0.106 0.000 0.906 31 R CB 1.786 31.895 30.300 -0.317 0.000 1.197 31 R HN 0.365 nan 8.270 nan 0.000 0.463 32 T N -0.923 113.734 114.554 0.171 0.000 2.788 32 T HA 0.470 4.819 4.350 -0.001 0.000 0.287 32 T C 0.645 175.466 174.700 0.202 0.000 1.007 32 T CA -0.834 61.356 62.100 0.150 0.000 1.005 32 T CB 0.984 69.928 68.868 0.126 0.000 1.012 32 T HN 0.623 nan 8.240 nan 0.000 0.530 33 A N 0.826 123.719 122.820 0.122 0.000 2.462 33 A HA 0.489 4.808 4.320 -0.001 0.000 0.243 33 A C -0.066 177.592 177.584 0.123 0.000 1.076 33 A CA -0.609 51.503 52.037 0.124 0.000 0.773 33 A CB -0.353 18.697 19.000 0.084 0.000 1.010 33 A HN 0.873 nan 8.150 nan 0.000 0.493 34 L N 1.772 123.091 121.223 0.160 0.000 2.289 34 L HA 0.440 4.780 4.340 -0.001 0.000 0.285 34 L C -0.084 176.848 176.870 0.104 0.000 1.049 34 L CA -0.322 54.588 54.840 0.117 0.000 0.804 34 L CB 1.300 43.497 42.059 0.230 0.000 1.195 34 L HN 0.769 nan 8.230 nan 0.000 0.428 35 D N 6.059 126.500 120.400 0.068 0.000 2.348 35 D HA 0.248 4.887 4.640 -0.001 0.000 0.253 35 D C -1.786 174.585 176.300 0.119 0.000 1.161 35 D CA -1.398 52.647 54.000 0.076 0.000 0.876 35 D CB 1.432 42.260 40.800 0.046 0.000 1.160 35 D HN 0.396 nan 8.370 nan 0.000 0.459 36 P HA -0.175 nan 4.420 nan 0.000 0.216 36 P C 1.417 178.853 177.300 0.226 0.000 1.150 36 P CA 0.534 63.736 63.100 0.170 0.000 0.837 36 P CB 0.165 31.923 31.700 0.097 0.000 0.786 37 V N 0.264 120.294 119.914 0.194 0.000 2.358 37 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 37 V C 2.563 178.805 176.094 0.248 0.000 1.047 37 V CA 1.781 64.199 62.300 0.196 0.000 1.035 37 V CB -1.093 30.835 31.823 0.176 0.000 0.658 37 V HN 0.187 nan 8.190 nan 0.000 0.452 38 E N 0.145 120.452 120.200 0.178 0.000 2.077 38 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 38 E C 2.301 178.970 176.600 0.115 0.000 0.989 38 E CA 1.305 57.785 56.400 0.133 0.000 0.800 38 E CB -0.170 29.560 29.700 0.051 0.000 0.746 38 E HN 0.560 nan 8.360 nan 0.000 0.452 39 A N 0.623 123.545 122.820 0.171 0.000 1.883 39 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 39 A C 2.426 180.083 177.584 0.122 0.000 1.186 39 A CA 1.698 53.875 52.037 0.234 0.000 0.624 39 A CB -0.865 18.305 19.000 0.283 0.000 0.822 39 A HN 0.217 nan 8.150 nan 0.000 0.444 40 V N -0.331 119.625 119.914 0.068 0.000 2.287 40 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 40 V C 2.360 178.331 176.094 -0.205 0.000 1.053 40 V CA 2.628 64.873 62.300 -0.091 0.000 1.027 40 V CB -1.238 30.438 31.823 -0.245 0.000 0.646 40 V HN 0.753 nan 8.190 nan 0.000 0.447 41 H N -0.153 118.879 119.070 -0.065 0.000 2.321 41 H HA -0.092 4.464 4.556 -0.001 0.000 0.300 41 H C 2.408 177.625 175.328 -0.186 0.000 1.087 41 H CA 1.541 57.521 56.048 -0.112 0.000 1.319 41 H CB -0.102 29.593 29.762 -0.113 0.000 1.379 41 H HN 0.186 nan 8.280 nan 0.000 0.501 42 K N 0.635 120.909 120.400 -0.209 0.000 2.026 42 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 42 K C 2.286 178.665 176.600 -0.369 0.000 1.048 42 K CA 0.932 56.882 56.287 -0.563 0.000 0.929 42 K CB -0.517 31.163 32.500 -1.366 0.000 0.713 42 K HN 0.303 nan 8.250 nan 0.000 0.439 43 L N 0.385 121.513 121.223 -0.158 0.000 2.056 43 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 43 L C 2.567 179.439 176.870 0.002 0.000 1.078 43 L CA 1.162 55.985 54.840 -0.028 0.000 0.749 43 L CB -0.621 41.472 42.059 0.057 0.000 0.901 43 L HN 0.099 nan 8.230 nan 0.000 0.433 44 A N -0.217 122.587 122.820 -0.025 0.000 1.908 44 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 44 A C 2.270 179.859 177.584 0.008 0.000 1.181 44 A CA 2.000 54.035 52.037 -0.004 0.000 0.627 44 A CB -0.534 18.434 19.000 -0.054 0.000 0.818 44 A HN 0.476 nan 8.150 nan 0.000 0.445 45 E N -0.107 120.073 120.200 -0.033 0.000 2.150 45 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 45 E C 1.835 178.430 176.600 -0.008 0.000 0.985 45 E CA 1.324 57.703 56.400 -0.036 0.000 0.814 45 E CB -0.213 29.427 29.700 -0.100 0.000 0.752 45 E HN 0.829 nan 8.360 nan 0.000 0.466 46 I N -4.109 116.461 120.570 -0.000 0.000 3.578 46 I HA 0.287 4.457 4.170 -0.001 0.000 0.295 46 I C 1.236 177.419 176.117 0.110 0.000 1.280 46 I CA 0.932 62.259 61.300 0.045 0.000 1.347 46 I CB 0.550 38.577 38.000 0.046 0.000 1.051 46 I HN 0.181 nan 8.210 nan 0.000 0.460 47 G N 1.233 110.118 108.800 0.142 0.000 2.192 47 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.193 47 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.193 47 G C 0.420 175.519 174.900 0.332 0.000 0.999 47 G CA -0.155 45.076 45.100 0.218 0.000 0.659 47 G HN 0.827 nan 8.290 nan 0.000 0.503 48 A N 0.025 123.062 122.820 0.361 0.000 2.483 48 A HA 0.570 4.890 4.320 -0.001 0.000 0.238 48 A C 0.730 178.544 177.584 0.385 0.000 1.070 48 A CA 1.046 53.378 52.037 0.491 0.000 0.770 48 A CB 0.149 19.445 19.000 0.494 0.000 1.008 48 A HN 1.623 nan 8.150 nan 0.000 0.497 49 Y N 0.697 121.114 120.300 0.195 0.000 2.442 49 Y HA 0.521 5.070 4.550 -0.001 0.000 0.250 49 Y C 0.526 176.482 175.900 0.094 0.000 1.113 49 Y CA -0.260 57.898 58.100 0.096 0.000 1.273 49 Y CB -0.187 38.293 38.460 0.033 0.000 1.138 49 Y HN 0.773 nan 8.280 nan 0.000 0.522 50 G N 0.680 109.355 108.800 -0.209 0.000 2.677 50 G HA2 0.541 4.501 3.960 -0.001 0.000 0.291 50 G HA3 0.541 4.501 3.960 -0.001 0.000 0.291 50 G C -2.237 172.715 174.900 0.087 0.000 1.435 50 G CA -0.746 44.180 45.100 -0.289 0.000 0.826 50 G HN 0.292 nan 8.290 nan 0.000 0.491 51 I N 0.228 120.877 120.570 0.132 0.000 2.828 51 I HA 0.820 4.990 4.170 -0.001 0.000 0.302 51 I C 0.037 176.363 176.117 0.348 0.000 1.101 51 I CA -0.642 60.830 61.300 0.286 0.000 1.031 51 I CB 2.588 40.767 38.000 0.298 0.000 1.231 51 I HN 0.862 nan 8.210 nan 0.000 0.427 52 T N 2.473 117.265 114.554 0.397 0.000 2.864 52 T HA 0.833 5.183 4.350 -0.001 0.000 0.289 52 T C -0.847 174.223 174.700 0.617 0.000 1.082 52 T CA -0.563 61.766 62.100 0.381 0.000 1.009 52 T CB 1.969 70.967 68.868 0.216 0.000 1.234 52 T HN 0.731 nan 8.240 nan 0.000 0.526 53 F N -2.015 118.176 119.950 0.403 0.000 2.799 53 F HA 0.660 5.187 4.527 -0.001 0.000 0.316 53 F C -1.574 174.350 175.800 0.207 0.000 1.155 53 F CA -1.429 56.869 58.000 0.497 0.000 0.916 53 F CB 0.325 39.470 39.000 0.242 0.000 1.294 53 F HN 0.779 nan 8.300 nan 0.000 0.447 54 H N 1.318 120.603 119.070 0.357 0.000 2.481 54 H HA 0.273 4.828 4.556 -0.001 0.000 0.339 54 H C 0.431 175.931 175.328 0.286 0.000 1.131 54 H CA 0.354 56.457 56.048 0.091 0.000 1.301 54 H CB 1.065 30.833 29.762 0.010 0.000 1.476 54 H HN 0.676 nan 8.280 nan 0.000 0.529 55 D N 1.094 121.659 120.400 0.275 0.000 2.160 55 D HA -0.251 4.388 4.640 -0.001 0.000 0.189 55 D C 0.730 177.195 176.300 0.275 0.000 1.003 55 D CA 1.664 55.837 54.000 0.288 0.000 0.846 55 D CB -0.337 40.558 40.800 0.159 0.000 0.949 55 D HN 0.542 nan 8.370 nan 0.000 0.446 56 D N 0.246 120.782 120.400 0.227 0.000 2.378 56 D HA -0.073 4.566 4.640 -0.001 0.000 0.222 56 D C 1.228 177.639 176.300 0.186 0.000 0.980 56 D CA 0.646 54.758 54.000 0.188 0.000 0.907 56 D CB -0.154 40.741 40.800 0.159 0.000 0.899 56 D HN 0.350 nan 8.370 nan 0.000 0.527 57 D N -0.136 120.425 120.400 0.268 0.000 2.162 57 D HA -0.050 4.590 4.640 -0.001 0.000 0.205 57 D C 2.081 178.464 176.300 0.139 0.000 0.964 57 D CA 0.194 54.361 54.000 0.278 0.000 0.847 57 D CB 0.006 41.096 40.800 0.483 0.000 0.988 57 D HN 0.173 nan 8.370 nan 0.000 0.480 58 L N 0.396 121.652 121.223 0.055 0.000 2.071 58 L HA 0.048 4.387 4.340 -0.001 0.000 0.201 58 L C 0.384 177.203 176.870 -0.086 0.000 1.076 58 L CA 0.971 55.694 54.840 -0.196 0.000 0.755 58 L CB 0.229 41.894 42.059 -0.656 0.000 0.915 58 L HN -0.262 nan 8.230 nan 0.000 0.445 59 V N 1.397 121.306 119.914 -0.007 0.000 2.357 59 V HA 0.372 4.492 4.120 -0.001 0.000 0.284 59 V C -2.253 173.882 176.094 0.068 0.000 1.018 59 V CA -1.735 60.576 62.300 0.018 0.000 0.841 59 V CB 0.830 32.662 31.823 0.015 0.000 0.991 59 V HN 0.142 nan 8.190 nan 0.000 0.437 60 P HA -0.024 nan 4.420 nan 0.000 0.264 60 P C -0.249 177.131 177.300 0.133 0.000 1.183 60 P CA -0.036 63.132 63.100 0.113 0.000 0.763 60 P CB 0.178 31.931 31.700 0.088 0.000 0.807 61 F N 3.396 123.381 119.950 0.059 0.000 2.612 61 F HA 0.220 4.746 4.527 -0.001 0.000 0.389 61 F C 1.421 177.260 175.800 0.065 0.000 1.055 61 F CA 1.575 59.619 58.000 0.074 0.000 1.232 61 F CB -0.339 38.723 39.000 0.103 0.000 1.044 61 F HN 0.663 nan 8.300 nan 0.000 0.560 62 G N 3.734 112.214 108.800 -0.533 0.000 2.256 62 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.272 62 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.272 62 G C -0.182 174.651 174.900 -0.111 0.000 1.076 62 G CA 0.095 44.999 45.100 -0.327 0.000 0.882 62 G HN 0.836 nan 8.290 nan 0.000 0.497 63 S N 0.922 116.563 115.700 -0.097 0.000 2.541 63 S HA 0.508 4.978 4.470 -0.001 0.000 0.283 63 S C 0.545 175.118 174.600 -0.044 0.000 1.196 63 S CA -0.321 57.856 58.200 -0.037 0.000 1.062 63 S CB 1.026 64.218 63.200 -0.014 0.000 1.009 63 S HN 0.585 nan 8.310 nan 0.000 0.502 64 D N 1.582 121.968 120.400 -0.023 0.000 2.360 64 D HA 0.192 4.832 4.640 -0.001 0.000 0.242 64 D C 1.215 177.509 176.300 -0.010 0.000 1.184 64 D CA -0.372 53.617 54.000 -0.018 0.000 0.930 64 D CB 0.854 41.649 40.800 -0.008 0.000 1.161 64 D HN 0.431 nan 8.370 nan 0.000 0.447 65 A N 1.060 123.876 122.820 -0.006 0.000 1.892 65 A HA -0.309 4.010 4.320 -0.001 0.000 0.218 65 A C 2.286 179.876 177.584 0.009 0.000 1.188 65 A CA 2.432 54.471 52.037 0.003 0.000 0.631 65 A CB -0.871 18.133 19.000 0.007 0.000 0.822 65 A HN 0.776 nan 8.150 nan 0.000 0.447 66 Q N -0.159 119.646 119.800 0.008 0.000 2.030 66 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 66 Q C 1.842 177.849 176.000 0.012 0.000 0.986 66 Q CA 2.668 58.478 55.803 0.011 0.000 0.843 66 Q CB -1.690 27.053 28.738 0.010 0.000 0.904 66 Q HN 0.471 nan 8.270 nan 0.000 0.420 67 T N 1.728 116.287 114.554 0.010 0.000 2.652 67 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 67 T C 1.931 176.638 174.700 0.012 0.000 1.039 67 T CA 1.954 64.060 62.100 0.011 0.000 1.153 67 T CB -0.359 68.514 68.868 0.009 0.000 0.863 67 T HN 0.493 nan 8.240 nan 0.000 0.428 68 R N 1.106 121.612 120.500 0.009 0.000 2.112 68 R HA -0.185 4.155 4.340 -0.001 0.000 0.242 68 R C 2.023 178.335 176.300 0.019 0.000 1.137 68 R CA 2.200 58.306 56.100 0.011 0.000 0.944 68 R CB -0.440 29.866 30.300 0.009 0.000 0.857 68 R HN 0.262 nan 8.270 nan 0.000 0.435 69 D N -0.723 119.691 120.400 0.023 0.000 2.123 69 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 69 D C 1.737 178.056 176.300 0.032 0.000 0.992 69 D CA 1.615 55.633 54.000 0.030 0.000 0.833 69 D CB -0.595 40.221 40.800 0.027 0.000 0.954 69 D HN 0.561 nan 8.370 nan 0.000 0.455 70 G N 0.693 109.509 108.800 0.027 0.000 2.421 70 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 70 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 70 G C 1.842 176.764 174.900 0.036 0.000 1.171 70 G CA 0.418 45.535 45.100 0.028 0.000 0.775 70 G HN 0.271 nan 8.290 nan 0.000 0.543 71 I N 0.520 121.108 120.570 0.030 0.000 2.179 71 I HA -0.123 4.046 4.170 -0.001 0.000 0.242 71 I C 2.675 178.826 176.117 0.057 0.000 1.088 71 I CA 0.776 62.093 61.300 0.028 0.000 1.357 71 I CB -0.187 37.809 38.000 -0.007 0.000 1.051 71 I HN 0.145 nan 8.210 nan 0.000 0.409 72 I N 0.734 121.333 120.570 0.049 0.000 2.163 72 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 72 I C 2.779 178.975 176.117 0.132 0.000 1.085 72 I CA 1.486 62.843 61.300 0.095 0.000 1.347 72 I CB -0.537 37.508 38.000 0.075 0.000 1.044 72 I HN 0.192 nan 8.210 nan 0.000 0.408 73 A N 0.822 123.692 122.820 0.083 0.000 1.933 73 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 73 A C 2.424 180.046 177.584 0.063 0.000 1.175 73 A CA 1.969 54.044 52.037 0.063 0.000 0.628 73 A CB -1.397 17.630 19.000 0.044 0.000 0.814 73 A HN 0.484 nan 8.150 nan 0.000 0.444 74 G N -1.565 107.283 108.800 0.079 0.000 2.394 74 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.215 74 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.215 74 G C 1.431 176.389 174.900 0.096 0.000 1.165 74 G CA 1.012 46.159 45.100 0.078 0.000 0.784 74 G HN 0.453 nan 8.290 nan 0.000 0.535 75 F N 1.822 121.753 119.950 -0.032 0.000 2.102 75 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 75 F C 2.661 178.432 175.800 -0.048 0.000 1.105 75 F CA 1.692 59.656 58.000 -0.060 0.000 1.239 75 F CB -0.067 38.862 39.000 -0.117 0.000 0.991 75 F HN 0.031 nan 8.300 nan 0.000 0.474 76 K N 0.060 120.429 120.400 -0.052 0.000 2.097 76 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 76 K C 2.147 178.664 176.600 -0.137 0.000 1.049 76 K CA 1.451 57.669 56.287 -0.115 0.000 0.933 76 K CB -0.234 32.260 32.500 -0.010 0.000 0.717 76 K HN 0.282 nan 8.250 nan 0.000 0.442 77 K N 0.615 120.966 120.400 -0.082 0.000 2.025 77 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 77 K C 2.272 178.814 176.600 -0.096 0.000 1.049 77 K CA 1.158 57.409 56.287 -0.060 0.000 0.933 77 K CB -0.130 32.362 32.500 -0.012 0.000 0.714 77 K HN 0.117 nan 8.250 nan 0.000 0.438 78 A N 1.484 124.220 122.820 -0.140 0.000 1.902 78 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 78 A C 2.111 179.495 177.584 -0.334 0.000 1.181 78 A CA 1.263 53.169 52.037 -0.217 0.000 0.623 78 A CB -0.629 18.236 19.000 -0.225 0.000 0.818 78 A HN 0.174 nan 8.150 nan 0.000 0.443 79 L N -0.725 120.263 121.223 -0.392 0.000 2.046 79 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 79 L C 2.272 179.020 176.870 -0.203 0.000 1.077 79 L CA 1.477 56.112 54.840 -0.342 0.000 0.747 79 L CB -0.758 41.068 42.059 -0.388 0.000 0.896 79 L HN 0.293 nan 8.230 nan 0.000 0.432 80 D N 0.203 120.507 120.400 -0.160 0.000 2.103 80 D HA -0.226 4.414 4.640 -0.001 0.000 0.190 80 D C 2.119 178.376 176.300 -0.072 0.000 0.997 80 D CA 1.428 55.371 54.000 -0.094 0.000 0.833 80 D CB -0.002 40.757 40.800 -0.068 0.000 0.961 80 D HN 0.268 nan 8.370 nan 0.000 0.447 81 E N -0.754 119.406 120.200 -0.066 0.000 2.058 81 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 81 E C 1.994 178.571 176.600 -0.039 0.000 0.997 81 E CA 2.009 58.393 56.400 -0.025 0.000 0.801 81 E CB 0.070 29.787 29.700 0.029 0.000 0.746 81 E HN 0.396 nan 8.360 nan 0.000 0.450 82 T N -4.260 110.231 114.554 -0.104 0.000 3.054 82 T HA 0.190 4.540 4.350 -0.001 0.000 0.259 82 T C 1.574 176.227 174.700 -0.077 0.000 1.092 82 T CA 0.563 62.600 62.100 -0.106 0.000 1.121 82 T CB 0.533 69.273 68.868 -0.214 0.000 0.912 82 T HN 0.301 nan 8.240 nan 0.000 0.489 83 G N 0.818 109.567 108.800 -0.086 0.000 2.157 83 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.248 83 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.248 83 G C -0.228 174.629 174.900 -0.071 0.000 0.979 83 G CA -0.002 45.062 45.100 -0.059 0.000 0.650 83 G HN 0.562 nan 8.290 nan 0.000 0.529 84 L N 1.074 122.231 121.223 -0.110 0.000 2.395 84 L HA 0.765 5.105 4.340 -0.001 0.000 0.269 84 L C 1.048 177.826 176.870 -0.154 0.000 1.133 84 L CA -0.555 54.210 54.840 -0.125 0.000 0.812 84 L CB 1.149 43.137 42.059 -0.117 0.000 1.125 84 L HN 0.412 nan 8.230 nan 0.000 0.452 85 I N -0.557 119.892 120.570 -0.202 0.000 3.100 85 I HA 0.668 4.838 4.170 -0.001 0.000 0.312 85 I C -0.842 175.200 176.117 -0.124 0.000 1.063 85 I CA -0.975 60.220 61.300 -0.174 0.000 1.031 85 I CB 2.000 39.873 38.000 -0.212 0.000 1.243 85 I HN 0.092 nan 8.210 nan 0.000 0.483 86 V N 3.329 123.220 119.914 -0.039 0.000 2.266 86 V HA 0.299 4.419 4.120 -0.001 0.000 0.271 86 V C -1.809 174.277 176.094 -0.013 0.000 1.032 86 V CA -0.956 61.381 62.300 0.062 0.000 0.806 86 V CB 0.553 32.507 31.823 0.218 0.000 1.052 86 V HN 0.716 nan 8.190 nan 0.000 0.449 87 P HA 0.010 nan 4.420 nan 0.000 0.222 87 P C 0.336 177.611 177.300 -0.043 0.000 1.153 87 P CA 1.005 64.091 63.100 -0.024 0.000 0.798 87 P CB 0.421 32.149 31.700 0.047 0.000 0.796 88 M N 0.040 119.596 119.600 -0.073 0.000 2.520 88 M HA 0.428 4.907 4.480 -0.001 0.000 0.283 88 M C -1.894 174.275 176.300 -0.219 0.000 1.237 88 M CA -1.125 54.063 55.300 -0.186 0.000 0.885 88 M CB 2.548 34.949 32.600 -0.331 0.000 1.727 88 M HN -0.251 nan 8.290 nan 0.000 0.468 89 V N -0.073 119.671 119.914 -0.284 0.000 3.078 89 V HA 0.986 5.106 4.120 -0.001 0.000 0.311 89 V C -0.901 175.000 176.094 -0.321 0.000 1.138 89 V CA -0.323 61.720 62.300 -0.428 0.000 1.007 89 V CB 1.728 33.244 31.823 -0.513 0.000 1.045 89 V HN 1.033 nan 8.190 nan 0.000 0.432 90 T N 0.626 114.961 114.554 -0.365 0.000 2.787 90 T HA 0.733 5.083 4.350 -0.001 0.000 0.297 90 T C -0.797 173.807 174.700 -0.160 0.000 1.221 90 T CA -0.013 61.940 62.100 -0.246 0.000 1.006 90 T CB 2.179 70.853 68.868 -0.322 0.000 1.328 90 T HN 1.143 nan 8.240 nan 0.000 0.509 91 T N 3.012 117.556 114.554 -0.016 0.000 2.863 91 T HA 0.467 4.817 4.350 -0.001 0.000 0.285 91 T C -0.584 174.173 174.700 0.096 0.000 1.009 91 T CA -0.757 61.361 62.100 0.029 0.000 0.989 91 T CB 1.232 70.081 68.868 -0.031 0.000 1.004 91 T HN 0.570 nan 8.240 nan 0.000 0.455 92 N N 2.894 121.595 118.700 0.000 0.000 2.406 92 N HA 0.186 4.926 4.740 -0.001 0.000 0.251 92 N C -0.315 174.912 175.510 -0.471 0.000 1.069 92 N CA -0.308 52.531 53.050 -0.351 0.000 0.947 92 N CB 0.175 38.341 38.487 -0.536 0.000 1.111 92 N HN 0.578 nan 8.380 nan 0.000 0.497 93 L N 4.414 125.304 121.223 -0.556 0.000 3.218 93 L HA 0.266 4.606 4.340 -0.001 0.000 0.279 93 L C 0.106 176.588 176.870 -0.645 0.000 1.287 93 L CA -0.172 54.047 54.840 -1.034 0.000 1.024 93 L CB -0.305 41.135 42.059 -1.031 0.000 1.409 93 L HN 0.492 nan 8.230 nan 0.000 0.580 94 F N -4.875 114.908 119.950 -0.280 0.000 2.835 94 F HA 0.251 4.778 4.527 -0.001 0.000 0.341 94 F C 1.731 177.555 175.800 0.040 0.000 0.940 94 F CA -0.168 57.753 58.000 -0.132 0.000 1.125 94 F CB -0.281 38.587 39.000 -0.220 0.000 0.974 94 F HN -0.260 nan 8.300 nan 0.000 0.601 95 T N -0.058 114.365 114.554 -0.218 0.000 2.698 95 T HA -0.104 4.245 4.350 -0.001 0.000 0.260 95 T C 0.692 175.371 174.700 -0.035 0.000 1.044 95 T CA 1.369 63.422 62.100 -0.077 0.000 1.149 95 T CB -0.589 68.148 68.868 -0.218 0.000 0.864 95 T HN 0.285 nan 8.240 nan 0.000 0.419 96 H N 2.607 121.598 119.070 -0.132 0.000 3.001 96 H HA 0.022 4.578 4.556 -0.001 0.000 0.334 96 H C -1.808 173.400 175.328 -0.201 0.000 1.034 96 H CA -1.532 54.343 56.048 -0.288 0.000 1.420 96 H CB 1.118 30.550 29.762 -0.551 0.000 1.405 96 H HN -0.023 nan 8.280 nan 0.000 0.593 97 P HA -0.207 nan 4.420 nan 0.000 0.217 97 P C 1.691 178.969 177.300 -0.037 0.000 1.148 97 P CA 0.856 63.858 63.100 -0.162 0.000 0.834 97 P CB 0.182 31.733 31.700 -0.249 0.000 0.783 98 V N -1.522 118.420 119.914 0.045 0.000 2.568 98 V HA -0.197 3.923 4.120 -0.001 0.000 0.253 98 V C 1.279 177.243 176.094 -0.217 0.000 1.072 98 V CA 1.673 63.854 62.300 -0.200 0.000 1.084 98 V CB -1.034 30.515 31.823 -0.457 0.000 0.676 98 V HN -0.039 nan 8.190 nan 0.000 0.469 99 F N 1.091 121.076 119.950 0.057 0.000 2.664 99 F HA 0.213 4.739 4.527 -0.000 0.000 0.301 99 F C 1.964 177.748 175.800 -0.026 0.000 1.126 99 F CA 0.049 58.047 58.000 -0.002 0.000 1.373 99 F CB -0.794 38.185 39.000 -0.035 0.000 1.042 99 F HN 0.306 nan 8.300 nan 0.000 0.535 100 K N -0.391 120.076 120.400 0.111 0.000 2.211 100 K HA -0.222 4.097 4.320 -0.001 0.000 0.204 100 K C 0.913 177.536 176.600 0.037 0.000 1.047 100 K CA 2.077 58.398 56.287 0.055 0.000 0.935 100 K CB -0.203 32.309 32.500 0.020 0.000 0.728 100 K HN 0.170 nan 8.250 nan 0.000 0.452 101 D N 0.250 120.677 120.400 0.045 0.000 2.395 101 D HA 0.191 4.831 4.640 -0.001 0.000 0.213 101 D C 0.073 176.376 176.300 0.006 0.000 1.110 101 D CA 0.672 54.685 54.000 0.021 0.000 0.835 101 D CB 0.897 41.713 40.800 0.025 0.000 0.965 101 D HN 0.477 nan 8.370 nan 0.000 0.505 102 G N -1.918 106.895 108.800 0.021 0.000 2.408 102 G HA2 0.234 4.194 3.960 -0.001 0.000 0.682 102 G HA3 0.234 4.194 3.960 -0.001 0.000 0.682 102 G C 0.502 175.422 174.900 0.033 0.000 1.303 102 G CA -0.350 44.719 45.100 -0.053 0.000 0.966 102 G HN 0.268 nan 8.290 nan 0.000 0.560 103 G N -1.168 107.525 108.800 -0.178 0.000 2.651 103 G HA2 0.434 4.394 3.960 -0.001 0.000 0.226 103 G HA3 0.434 4.394 3.960 -0.001 0.000 0.226 103 G C 1.403 176.270 174.900 -0.054 0.000 1.542 103 G CA 1.103 46.076 45.100 -0.212 0.000 0.868 103 G HN 0.530 nan 8.290 nan 0.000 0.588 104 F N 2.080 121.887 119.950 -0.238 0.000 2.216 104 F HA 0.036 4.563 4.527 -0.001 0.000 0.300 104 F C 2.725 178.404 175.800 -0.202 0.000 1.085 104 F CA 1.398 59.253 58.000 -0.241 0.000 1.326 104 F CB -0.789 37.961 39.000 -0.418 0.000 1.027 104 F HN 0.284 nan 8.300 nan 0.000 0.497 105 T N -4.006 110.518 114.554 -0.051 0.000 3.228 105 T HA 0.227 4.577 4.350 -0.001 0.000 0.278 105 T C 0.521 175.215 174.700 -0.011 0.000 1.014 105 T CA -0.181 61.897 62.100 -0.037 0.000 0.904 105 T CB -0.398 68.418 68.868 -0.087 0.000 1.110 105 T HN 0.010 nan 8.240 nan 0.000 0.541 106 S N 1.303 117.014 115.700 0.019 0.000 2.558 106 S HA 0.096 4.566 4.470 -0.001 0.000 0.288 106 S C 1.389 176.010 174.600 0.035 0.000 1.318 106 S CA -0.410 57.812 58.200 0.038 0.000 1.056 106 S CB 0.158 63.408 63.200 0.083 0.000 0.853 106 S HN 0.444 nan 8.310 nan 0.000 0.505 107 N N 2.461 121.178 118.700 0.028 0.000 2.149 107 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 107 N C 0.235 175.762 175.510 0.028 0.000 1.019 107 N CA 0.812 53.877 53.050 0.026 0.000 0.857 107 N CB -0.357 38.144 38.487 0.023 0.000 0.997 107 N HN 0.686 nan 8.380 nan 0.000 0.426 108 D N 0.638 121.057 120.400 0.032 0.000 2.338 108 D HA 0.005 4.645 4.640 -0.001 0.000 0.255 108 D C 1.111 177.437 176.300 0.044 0.000 1.237 108 D CA -0.060 53.959 54.000 0.031 0.000 0.883 108 D CB 0.816 41.630 40.800 0.023 0.000 1.087 108 D HN 0.077 nan 8.370 nan 0.000 0.485 109 R N 2.339 122.862 120.500 0.038 0.000 2.105 109 R HA -0.175 4.164 4.340 -0.001 0.000 0.239 109 R C 2.075 178.411 176.300 0.059 0.000 1.135 109 R CA 1.845 57.971 56.100 0.045 0.000 0.967 109 R CB 0.028 30.347 30.300 0.032 0.000 0.861 109 R HN 0.484 nan 8.270 nan 0.000 0.442 110 S N -0.694 115.034 115.700 0.047 0.000 2.402 110 S HA -0.066 4.404 4.470 -0.001 0.000 0.229 110 S C 1.939 176.599 174.600 0.101 0.000 1.021 110 S CA 1.197 59.429 58.200 0.054 0.000 0.974 110 S CB -0.177 63.032 63.200 0.015 0.000 0.800 110 S HN 0.159 nan 8.310 nan 0.000 0.484 111 V N 2.419 122.394 119.914 0.103 0.000 2.379 111 V HA -0.082 4.037 4.120 -0.001 0.000 0.245 111 V C 2.901 179.149 176.094 0.255 0.000 1.044 111 V CA 1.853 64.261 62.300 0.179 0.000 1.036 111 V CB -0.783 31.119 31.823 0.132 0.000 0.664 111 V HN 0.479 nan 8.190 nan 0.000 0.453 112 R N 0.178 120.786 120.500 0.179 0.000 2.091 112 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 112 R C 2.507 178.919 176.300 0.187 0.000 1.136 112 R CA 1.540 57.750 56.100 0.183 0.000 0.959 112 R CB -0.398 29.974 30.300 0.120 0.000 0.856 112 R HN 0.494 nan 8.270 nan 0.000 0.437 113 R N -0.432 120.160 120.500 0.154 0.000 2.075 113 R HA -0.160 4.179 4.340 -0.001 0.000 0.232 113 R C 2.188 178.592 176.300 0.173 0.000 1.126 113 R CA 1.501 57.679 56.100 0.130 0.000 0.963 113 R CB -0.495 29.863 30.300 0.098 0.000 0.858 113 R HN 0.254 nan 8.270 nan 0.000 0.435 114 Y N 1.515 121.870 120.300 0.091 0.000 2.181 114 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 114 Y C 2.288 178.298 175.900 0.182 0.000 1.146 114 Y CA 1.092 59.253 58.100 0.102 0.000 1.164 114 Y CB -0.498 37.996 38.460 0.055 0.000 0.982 114 Y HN 0.043 nan 8.280 nan 0.000 0.515 115 A N 0.643 123.530 122.820 0.112 0.000 1.908 115 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 115 A C 2.335 179.965 177.584 0.075 0.000 1.181 115 A CA 2.105 54.160 52.037 0.031 0.000 0.627 115 A CB -1.181 17.859 19.000 0.068 0.000 0.818 115 A HN 0.584 nan 8.150 nan 0.000 0.445 116 I N -1.158 119.526 120.570 0.190 0.000 2.179 116 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 116 I C 2.736 178.870 176.117 0.028 0.000 1.088 116 I CA 1.114 62.511 61.300 0.163 0.000 1.357 116 I CB -0.415 37.615 38.000 0.050 0.000 1.051 116 I HN 0.220 nan 8.210 nan 0.000 0.409 117 R N 1.062 121.547 120.500 -0.026 0.000 2.083 117 R HA -0.199 4.140 4.340 -0.001 0.000 0.237 117 R C 2.186 178.431 176.300 -0.093 0.000 1.137 117 R CA 1.384 57.448 56.100 -0.061 0.000 0.951 117 R CB -0.758 29.528 30.300 -0.023 0.000 0.851 117 R HN 0.391 nan 8.270 nan 0.000 0.434 118 K N 0.513 120.802 120.400 -0.184 0.000 2.097 118 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 118 K C 1.973 178.538 176.600 -0.058 0.000 1.049 118 K CA 1.254 57.442 56.287 -0.166 0.000 0.933 118 K CB 0.129 32.459 32.500 -0.282 0.000 0.717 118 K HN -0.034 nan 8.250 nan 0.000 0.442 119 V N 1.505 121.411 119.914 -0.013 0.000 2.379 119 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 119 V C 2.244 178.382 176.094 0.073 0.000 1.044 119 V CA 1.292 63.629 62.300 0.061 0.000 1.036 119 V CB -0.344 31.585 31.823 0.176 0.000 0.664 119 V HN 0.299 nan 8.190 nan 0.000 0.453 120 L N -0.119 121.113 121.223 0.014 0.000 2.013 120 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 120 L C 2.768 179.675 176.870 0.061 0.000 1.073 120 L CA 2.072 56.880 54.840 -0.053 0.000 0.753 120 L CB -0.637 41.244 42.059 -0.296 0.000 0.890 120 L HN 0.266 nan 8.230 nan 0.000 0.432 121 R N -0.096 120.424 120.500 0.033 0.000 2.105 121 R HA -0.248 4.092 4.340 -0.001 0.000 0.239 121 R C 2.321 178.669 176.300 0.079 0.000 1.135 121 R CA 1.816 57.953 56.100 0.063 0.000 0.967 121 R CB -0.062 30.256 30.300 0.030 0.000 0.861 121 R HN 0.264 nan 8.270 nan 0.000 0.442 122 Q N 0.189 120.028 119.800 0.065 0.000 2.187 122 Q HA -0.027 4.312 4.340 -0.001 0.000 0.199 122 Q C 1.941 177.964 176.000 0.038 0.000 0.957 122 Q CA 1.510 57.341 55.803 0.048 0.000 0.857 122 Q CB -0.010 28.741 28.738 0.021 0.000 0.929 122 Q HN 0.350 nan 8.270 nan 0.000 0.453 123 M N 0.141 119.802 119.600 0.102 0.000 2.117 123 M HA -0.181 4.299 4.480 -0.001 0.000 0.262 123 M C 1.201 177.489 176.300 -0.019 0.000 1.065 123 M CA 1.620 56.994 55.300 0.123 0.000 1.114 123 M CB -0.217 32.615 32.600 0.386 0.000 1.361 123 M HN 0.173 nan 8.290 nan 0.000 0.408 124 D N 0.513 120.980 120.400 0.113 0.000 2.097 124 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 124 D C 1.868 178.124 176.300 -0.074 0.000 0.989 124 D CA 1.171 55.189 54.000 0.031 0.000 0.827 124 D CB -0.476 40.444 40.800 0.200 0.000 0.966 124 D HN 0.222 nan 8.370 nan 0.000 0.456 125 L N 1.042 122.270 121.223 0.009 0.000 2.083 125 L HA 0.012 4.352 4.340 -0.001 0.000 0.209 125 L C 2.127 179.003 176.870 0.010 0.000 1.083 125 L CA 2.025 56.892 54.840 0.045 0.000 0.752 125 L CB -0.948 41.181 42.059 0.116 0.000 0.899 125 L HN 0.038 nan 8.230 nan 0.000 0.433 126 G N -0.926 107.836 108.800 -0.063 0.000 2.433 126 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 126 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 126 G C 1.621 176.417 174.900 -0.172 0.000 1.186 126 G CA 0.894 45.928 45.100 -0.110 0.000 0.779 126 G HN 0.639 nan 8.290 nan 0.000 0.543 127 A N 0.660 123.266 122.820 -0.355 0.000 1.908 127 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 127 A C 2.176 179.622 177.584 -0.231 0.000 1.181 127 A CA 2.121 53.875 52.037 -0.472 0.000 0.627 127 A CB -0.521 17.730 19.000 -1.249 0.000 0.818 127 A HN 0.496 nan 8.150 nan 0.000 0.445 128 E N -0.366 119.738 120.200 -0.160 0.000 2.150 128 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 128 E C 1.557 178.154 176.600 -0.005 0.000 0.985 128 E CA 0.778 57.149 56.400 -0.048 0.000 0.814 128 E CB -0.126 29.571 29.700 -0.005 0.000 0.752 128 E HN 0.649 nan 8.360 nan 0.000 0.466 129 L N -0.752 120.481 121.223 0.017 0.000 2.591 129 L HA 0.187 4.527 4.340 -0.001 0.000 0.228 129 L C 1.359 178.238 176.870 0.016 0.000 1.133 129 L CA 0.467 55.344 54.840 0.062 0.000 0.880 129 L CB 0.316 42.484 42.059 0.181 0.000 1.033 129 L HN 0.387 nan 8.230 nan 0.000 0.450 130 G N 0.295 109.078 108.800 -0.029 0.000 2.141 130 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.242 130 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.242 130 G C 0.418 175.284 174.900 -0.058 0.000 0.982 130 G CA 0.002 45.075 45.100 -0.044 0.000 0.662 130 G HN 0.474 nan 8.290 nan 0.000 0.527 131 A N -0.420 122.359 122.820 -0.069 0.000 2.498 131 A HA 0.629 4.949 4.320 -0.001 0.000 0.239 131 A C 1.201 178.714 177.584 -0.118 0.000 1.068 131 A CA 1.282 53.265 52.037 -0.090 0.000 0.766 131 A CB 0.306 19.238 19.000 -0.114 0.000 1.003 131 A HN 0.471 nan 8.150 nan 0.000 0.497 132 K N 0.121 120.452 120.400 -0.115 0.000 2.348 132 K HA 0.114 4.434 4.320 -0.001 0.000 0.194 132 K C -0.220 176.265 176.600 -0.191 0.000 1.052 132 K CA 0.835 57.040 56.287 -0.137 0.000 1.004 132 K CB 0.556 32.992 32.500 -0.106 0.000 0.873 132 K HN 0.692 nan 8.250 nan 0.000 0.523 133 T N 1.044 115.487 114.554 -0.185 0.000 2.876 133 T HA 0.405 4.755 4.350 -0.001 0.000 0.289 133 T C -1.493 173.063 174.700 -0.239 0.000 1.014 133 T CA -0.703 61.267 62.100 -0.217 0.000 0.986 133 T CB 2.059 70.841 68.868 -0.144 0.000 1.021 133 T HN -0.114 nan 8.240 nan 0.000 0.458 134 L N 3.809 124.879 121.223 -0.256 0.000 2.298 134 L HA 0.645 4.985 4.340 -0.001 0.000 0.284 134 L C -0.811 176.049 176.870 -0.015 0.000 1.013 134 L CA -0.490 54.266 54.840 -0.141 0.000 0.824 134 L CB 0.958 42.960 42.059 -0.095 0.000 1.221 134 L HN 0.465 nan 8.230 nan 0.000 0.418 135 V N 6.524 126.405 119.914 -0.055 0.000 2.509 135 V HA 0.394 4.514 4.120 -0.001 0.000 0.284 135 V C -0.099 176.066 176.094 0.120 0.000 1.047 135 V CA -0.367 61.939 62.300 0.010 0.000 0.952 135 V CB 1.543 33.306 31.823 -0.099 0.000 0.988 135 V HN 0.578 nan 8.190 nan 0.000 0.469 136 L N 4.877 126.232 121.223 0.219 0.000 2.342 136 L HA 0.435 4.775 4.340 -0.001 0.000 0.276 136 L C -1.167 175.880 176.870 0.296 0.000 0.997 136 L CA -0.076 54.923 54.840 0.265 0.000 0.838 136 L CB 1.504 43.796 42.059 0.388 0.000 1.224 136 L HN 0.735 nan 8.230 nan 0.000 0.416 137 W N 3.832 125.161 121.300 0.048 0.000 2.296 137 W HA 0.612 5.272 4.660 -0.000 0.000 0.316 137 W C 0.484 176.982 176.519 -0.035 0.000 1.022 137 W CA -1.353 55.995 57.345 0.006 0.000 1.324 137 W CB 1.708 31.136 29.460 -0.052 0.000 1.227 137 W HN 0.499 nan 8.180 nan 0.000 0.409 138 G N 3.790 112.318 108.800 -0.453 0.000 3.458 138 G HA2 0.280 4.240 3.960 -0.001 0.000 0.256 138 G HA3 0.280 4.240 3.960 -0.001 0.000 0.256 138 G C 0.997 175.324 174.900 -0.954 0.000 0.938 138 G CA 0.049 44.791 45.100 -0.597 0.000 1.890 138 G HN 0.852 nan 8.290 nan 0.000 0.639 139 G N 1.235 108.956 108.800 -1.798 0.000 2.462 139 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 139 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 139 G C 1.663 176.138 174.900 -0.708 0.000 1.121 139 G CA 0.179 44.219 45.100 -1.767 0.000 0.758 139 G HN 0.452 nan 8.290 nan 0.000 0.559 140 R N 0.353 120.543 120.500 -0.518 0.000 2.393 140 R HA 0.132 4.472 4.340 -0.001 0.000 0.244 140 R C -0.349 175.818 176.300 -0.222 0.000 0.920 140 R CA -0.040 55.903 56.100 -0.261 0.000 1.076 140 R CB 0.425 30.640 30.300 -0.142 0.000 1.119 140 R HN 0.261 nan 8.270 nan 0.000 0.524 141 E N 1.441 121.473 120.200 -0.280 0.000 2.070 141 E HA 0.426 4.776 4.350 -0.001 0.000 0.282 141 E C 0.704 177.223 176.600 -0.135 0.000 1.104 141 E CA -0.050 56.226 56.400 -0.207 0.000 0.876 141 E CB 1.010 30.561 29.700 -0.247 0.000 1.055 141 E HN 0.370 nan 8.360 nan 0.000 0.401 142 G N 0.904 109.647 108.800 -0.095 0.000 2.441 142 G HA2 0.529 4.489 3.960 -0.001 0.000 0.222 142 G HA3 0.529 4.489 3.960 -0.001 0.000 0.222 142 G C -1.459 173.403 174.900 -0.064 0.000 1.254 142 G CA 0.015 45.070 45.100 -0.075 0.000 0.959 142 G HN 0.730 nan 8.290 nan 0.000 0.474 143 A N -1.881 120.893 122.820 -0.077 0.000 2.566 143 A HA 0.781 5.100 4.320 -0.001 0.000 0.290 143 A C -0.211 177.271 177.584 -0.171 0.000 1.071 143 A CA 0.548 52.532 52.037 -0.087 0.000 0.658 143 A CB 0.996 19.969 19.000 -0.046 0.000 1.285 143 A HN 0.650 nan 8.150 nan 0.000 0.427 144 E N -0.914 119.096 120.200 -0.317 0.000 2.372 144 E HA 0.266 4.616 4.350 -0.001 0.000 0.201 144 E C -1.096 175.018 176.600 -0.811 0.000 0.938 144 E CA 1.042 57.056 56.400 -0.643 0.000 0.944 144 E CB 0.315 29.444 29.700 -0.953 0.000 0.937 144 E HN 0.516 nan 8.360 nan 0.000 0.495 145 Y N 0.195 120.495 120.300 -0.001 0.000 2.391 145 Y HA 0.282 4.832 4.550 -0.000 0.000 0.341 145 Y C 0.617 176.518 175.900 0.001 0.000 0.965 145 Y CA -1.374 56.727 58.100 0.001 0.000 1.067 145 Y CB 1.522 39.983 38.460 0.001 0.000 1.199 145 Y HN -0.216 nan 8.280 nan 0.000 0.450 146 D N 0.576 121.051 120.400 0.124 0.000 2.149 146 D HA -0.168 4.472 4.640 -0.001 0.000 0.198 146 D C 1.838 178.181 176.300 0.073 0.000 0.990 146 D CA 2.134 56.178 54.000 0.072 0.000 0.839 146 D CB -0.159 40.675 40.800 0.056 0.000 0.948 146 D HN 0.568 nan 8.370 nan 0.000 0.460 147 S N -0.096 115.655 115.700 0.085 0.000 2.561 147 S HA 0.155 4.625 4.470 -0.001 0.000 0.225 147 S C 1.791 176.427 174.600 0.060 0.000 0.977 147 S CA 0.525 58.760 58.200 0.058 0.000 0.926 147 S CB 0.152 63.376 63.200 0.040 0.000 0.769 147 S HN 0.222 nan 8.310 nan 0.000 0.533 148 A N 0.332 123.206 122.820 0.090 0.000 2.218 148 A HA 0.442 4.762 4.320 -0.001 0.000 0.209 148 A C 0.768 178.384 177.584 0.054 0.000 1.168 148 A CA 0.188 52.274 52.037 0.081 0.000 0.804 148 A CB -0.060 19.021 19.000 0.136 0.000 0.834 148 A HN 0.381 nan 8.150 nan 0.000 0.482 149 K N 0.738 121.164 120.400 0.043 0.000 2.535 149 K HA 0.231 4.550 4.320 -0.001 0.000 0.250 149 K C -1.907 174.709 176.600 0.026 0.000 0.948 149 K CA -0.495 55.809 56.287 0.028 0.000 0.796 149 K CB 1.192 33.702 32.500 0.017 0.000 1.216 149 K HN 0.029 nan 8.250 nan 0.000 0.432 150 D N 5.032 125.447 120.400 0.025 0.000 2.393 150 D HA 0.067 4.706 4.640 -0.001 0.000 0.232 150 D C 0.680 176.997 176.300 0.028 0.000 1.192 150 D CA -0.037 53.978 54.000 0.026 0.000 0.882 150 D CB 1.120 41.935 40.800 0.025 0.000 1.038 150 D HN 0.365 nan 8.370 nan 0.000 0.499 151 V N 3.678 123.609 119.914 0.028 0.000 2.343 151 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 151 V C 2.548 178.668 176.094 0.043 0.000 1.051 151 V CA 1.789 64.107 62.300 0.031 0.000 1.036 151 V CB -0.522 31.316 31.823 0.025 0.000 0.654 151 V HN 0.577 nan 8.190 nan 0.000 0.451 152 S N -0.237 115.487 115.700 0.041 0.000 2.359 152 S HA -0.223 4.247 4.470 -0.001 0.000 0.224 152 S C 2.156 176.787 174.600 0.052 0.000 1.035 152 S CA 1.770 59.998 58.200 0.047 0.000 1.018 152 S CB -0.380 62.842 63.200 0.035 0.000 0.876 152 S HN 0.629 nan 8.310 nan 0.000 0.448 153 A N 1.147 123.993 122.820 0.043 0.000 1.933 153 A HA 0.176 4.495 4.320 -0.001 0.000 0.218 153 A C 2.420 180.037 177.584 0.056 0.000 1.175 153 A CA 1.882 53.944 52.037 0.042 0.000 0.628 153 A CB -1.266 17.753 19.000 0.032 0.000 0.814 153 A HN 0.736 nan 8.150 nan 0.000 0.444 154 A N -0.327 122.527 122.820 0.056 0.000 1.930 154 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 154 A C 2.133 179.793 177.584 0.126 0.000 1.175 154 A CA 1.395 53.473 52.037 0.068 0.000 0.627 154 A CB -0.531 18.495 19.000 0.044 0.000 0.815 154 A HN 0.470 nan 8.150 nan 0.000 0.443 155 L N -0.639 120.660 121.223 0.126 0.000 2.141 155 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 155 L C 1.990 179.004 176.870 0.240 0.000 1.094 155 L CA 1.171 56.130 54.840 0.198 0.000 0.763 155 L CB -0.586 41.575 42.059 0.170 0.000 0.908 155 L HN 0.282 nan 8.230 nan 0.000 0.437 156 D N -0.057 120.426 120.400 0.138 0.000 2.097 156 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 156 D C 2.358 178.711 176.300 0.088 0.000 0.989 156 D CA 0.955 55.009 54.000 0.090 0.000 0.827 156 D CB -0.063 40.767 40.800 0.050 0.000 0.966 156 D HN 0.124 nan 8.370 nan 0.000 0.456 157 R N -0.218 120.338 120.500 0.093 0.000 2.148 157 R HA -0.106 4.234 4.340 -0.001 0.000 0.227 157 R C 2.164 178.515 176.300 0.086 0.000 1.103 157 R CA 0.430 56.568 56.100 0.063 0.000 0.983 157 R CB -0.781 29.547 30.300 0.047 0.000 0.874 157 R HN 0.329 nan 8.270 nan 0.000 0.451 158 Y N 1.940 122.263 120.300 0.038 0.000 2.184 158 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 158 Y C 2.610 178.563 175.900 0.088 0.000 1.129 158 Y CA 1.278 59.416 58.100 0.062 0.000 1.144 158 Y CB -0.364 38.102 38.460 0.009 0.000 0.995 158 Y HN -0.044 nan 8.280 nan 0.000 0.513 159 R N 0.517 121.224 120.500 0.345 0.000 2.073 159 R HA -0.200 4.139 4.340 -0.001 0.000 0.234 159 R C 2.322 178.580 176.300 -0.071 0.000 1.134 159 R CA 1.927 58.055 56.100 0.046 0.000 0.952 159 R CB -0.495 29.757 30.300 -0.080 0.000 0.850 159 R HN 0.470 nan 8.270 nan 0.000 0.433 160 E N -0.155 120.021 120.200 -0.040 0.000 2.085 160 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 160 E C 1.731 178.246 176.600 -0.142 0.000 0.994 160 E CA 1.413 57.765 56.400 -0.079 0.000 0.801 160 E CB -0.147 29.523 29.700 -0.049 0.000 0.743 160 E HN 0.513 nan 8.360 nan 0.000 0.453 161 A N 1.019 123.701 122.820 -0.230 0.000 1.897 161 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 161 A C 2.231 179.588 177.584 -0.378 0.000 1.181 161 A CA 0.961 52.728 52.037 -0.451 0.000 0.620 161 A CB -0.526 17.816 19.000 -1.097 0.000 0.821 161 A HN 0.304 nan 8.150 nan 0.000 0.443 162 L N -0.370 120.695 121.223 -0.263 0.000 2.093 162 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 162 L C 2.259 179.043 176.870 -0.143 0.000 1.085 162 L CA 1.060 55.797 54.840 -0.172 0.000 0.755 162 L CB -0.774 41.173 42.059 -0.186 0.000 0.904 162 L HN 0.334 nan 8.230 nan 0.000 0.435 163 N N 0.599 119.197 118.700 -0.170 0.000 2.069 163 N HA -0.222 4.518 4.740 -0.001 0.000 0.191 163 N C 1.882 177.365 175.510 -0.045 0.000 1.031 163 N CA 1.277 54.264 53.050 -0.104 0.000 0.852 163 N CB -0.376 38.043 38.487 -0.114 0.000 1.018 163 N HN 0.286 nan 8.380 nan 0.000 0.423 164 L N 0.710 121.895 121.223 -0.065 0.000 2.017 164 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 164 L C 1.957 178.841 176.870 0.023 0.000 1.073 164 L CA 1.004 55.827 54.840 -0.028 0.000 0.745 164 L CB -0.221 41.801 42.059 -0.061 0.000 0.894 164 L HN 0.128 nan 8.230 nan 0.000 0.432 165 L N -0.280 120.935 121.223 -0.013 0.000 2.079 165 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 165 L C 2.843 179.784 176.870 0.119 0.000 1.081 165 L CA 1.180 56.066 54.840 0.076 0.000 0.752 165 L CB -0.993 41.080 42.059 0.023 0.000 0.896 165 L HN 0.360 nan 8.230 nan 0.000 0.433 166 A N -0.340 122.446 122.820 -0.056 0.000 1.873 166 A HA -0.263 4.057 4.320 -0.001 0.000 0.215 166 A C 2.225 179.888 177.584 0.132 0.000 1.186 166 A CA 1.698 53.752 52.037 0.028 0.000 0.616 166 A CB -0.520 18.512 19.000 0.054 0.000 0.823 166 A HN 0.377 nan 8.150 nan 0.000 0.442 167 Q N -1.048 118.812 119.800 0.100 0.000 2.045 167 Q HA -0.246 4.094 4.340 -0.001 0.000 0.206 167 Q C 1.875 177.936 176.000 0.103 0.000 0.991 167 Q CA 2.600 58.453 55.803 0.084 0.000 0.851 167 Q CB -0.750 28.029 28.738 0.068 0.000 0.911 167 Q HN 0.712 nan 8.270 nan 0.000 0.418 168 Y N 0.039 120.348 120.300 0.014 0.000 2.114 168 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 168 Y C 2.625 178.482 175.900 -0.071 0.000 1.143 168 Y CA 2.150 60.242 58.100 -0.014 0.000 1.135 168 Y CB -0.919 37.560 38.460 0.032 0.000 0.980 168 Y HN 0.261 nan 8.280 nan 0.000 0.499 169 S N -0.283 115.446 115.700 0.049 0.000 2.368 169 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 169 S C 1.956 176.469 174.600 -0.145 0.000 1.030 169 S CA 1.574 59.748 58.200 -0.042 0.000 0.999 169 S CB -0.416 62.986 63.200 0.337 0.000 0.844 169 S HN 0.594 nan 8.310 nan 0.000 0.459 170 E N 1.036 121.215 120.200 -0.035 0.000 2.072 170 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 170 E C 1.795 178.324 176.600 -0.119 0.000 0.985 170 E CA 1.276 57.649 56.400 -0.046 0.000 0.801 170 E CB -0.535 29.171 29.700 0.009 0.000 0.750 170 E HN 0.598 nan 8.360 nan 0.000 0.452 171 D N 0.291 120.600 120.400 -0.153 0.000 2.144 171 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 171 D C 1.784 177.910 176.300 -0.289 0.000 0.978 171 D CA 0.711 54.608 54.000 -0.171 0.000 0.833 171 D CB -0.084 40.639 40.800 -0.128 0.000 0.961 171 D HN 0.010 nan 8.370 nan 0.000 0.470 172 R N -0.087 120.090 120.500 -0.537 0.000 2.299 172 R HA 0.134 4.473 4.340 -0.001 0.000 0.197 172 R C 1.099 177.106 176.300 -0.488 0.000 0.971 172 R CA 0.628 56.307 56.100 -0.701 0.000 1.030 172 R CB -0.213 29.194 30.300 -1.489 0.000 0.932 172 R HN 0.188 nan 8.270 nan 0.000 0.477 173 G N 1.293 109.900 108.800 -0.323 0.000 2.246 173 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.273 173 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.273 173 G C 0.257 175.160 174.900 0.005 0.000 1.055 173 G CA 0.166 45.190 45.100 -0.126 0.000 0.851 173 G HN 0.264 nan 8.290 nan 0.000 0.500 174 Y N -0.193 120.052 120.300 -0.092 0.000 2.395 174 Y HA 0.244 4.794 4.550 -0.001 0.000 0.293 174 Y C 2.538 178.385 175.900 -0.088 0.000 1.123 174 Y CA 0.704 58.754 58.100 -0.084 0.000 1.227 174 Y CB -0.447 37.964 38.460 -0.082 0.000 1.012 174 Y HN 1.220 nan 8.280 nan 0.000 0.552 175 G N 0.799 109.643 108.800 0.073 0.000 2.249 175 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.273 175 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.273 175 G C 0.053 174.901 174.900 -0.086 0.000 1.036 175 G CA 0.239 45.331 45.100 -0.013 0.000 0.824 175 G HN 0.279 nan 8.290 nan 0.000 0.504 176 L N -0.868 120.277 121.223 -0.130 0.000 2.418 176 L HA 0.565 4.904 4.340 -0.001 0.000 0.265 176 L C 1.295 177.861 176.870 -0.507 0.000 1.143 176 L CA -0.564 54.065 54.840 -0.351 0.000 0.809 176 L CB 0.736 42.517 42.059 -0.464 0.000 1.124 176 L HN 0.164 nan 8.230 nan 0.000 0.456 177 R N 0.854 121.027 120.500 -0.545 0.000 2.732 177 R HA 0.588 4.927 4.340 -0.001 0.000 0.278 177 R C -1.531 174.446 176.300 -0.538 0.000 0.976 177 R CA -0.684 55.179 56.100 -0.395 0.000 0.963 177 R CB 1.728 31.835 30.300 -0.322 0.000 1.150 177 R HN 0.263 nan 8.270 nan 0.000 0.478 178 F N 0.532 120.466 119.950 -0.027 0.000 2.482 178 F HA 0.551 5.078 4.527 -0.001 0.000 0.331 178 F C 0.082 176.008 175.800 0.210 0.000 1.115 178 F CA -0.863 57.145 58.000 0.014 0.000 0.955 178 F CB 2.143 41.046 39.000 -0.161 0.000 1.136 178 F HN 0.437 nan 8.300 nan 0.000 0.452 179 A N 4.431 127.459 122.820 0.346 0.000 2.310 179 A HA 0.731 5.051 4.320 -0.001 0.000 0.304 179 A C -0.876 176.866 177.584 0.264 0.000 1.231 179 A CA -0.602 51.600 52.037 0.276 0.000 0.799 179 A CB 0.277 19.427 19.000 0.249 0.000 1.162 179 A HN 0.543 nan 8.150 nan 0.000 0.486 180 I N 1.791 122.511 120.570 0.251 0.000 2.441 180 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 180 I C 0.669 176.903 176.117 0.195 0.000 1.049 180 I CA -0.034 61.405 61.300 0.232 0.000 1.381 180 I CB 0.940 39.042 38.000 0.170 0.000 1.409 180 I HN 0.817 nan 8.210 nan 0.000 0.523 181 E N 8.596 128.938 120.200 0.238 0.000 2.092 181 E HA 0.442 4.792 4.350 -0.001 0.000 0.271 181 E C -2.519 174.248 176.600 0.278 0.000 0.919 181 E CA -1.776 54.771 56.400 0.245 0.000 0.760 181 E CB 1.377 31.231 29.700 0.257 0.000 1.106 181 E HN 0.285 nan 8.360 nan 0.000 0.408 182 P HA 0.277 nan 4.420 nan 0.000 0.282 182 P C -1.406 175.998 177.300 0.173 0.000 1.249 182 P CA -0.539 62.654 63.100 0.155 0.000 0.806 182 P CB 1.050 32.816 31.700 0.110 0.000 0.984 183 K N 2.651 123.147 120.400 0.161 0.000 2.561 183 K HA 0.284 4.604 4.320 -0.001 0.000 0.254 183 K C -2.340 174.306 176.600 0.078 0.000 0.942 183 K CA -1.712 54.665 56.287 0.151 0.000 0.818 183 K CB 2.377 35.062 32.500 0.309 0.000 1.306 183 K HN 0.103 nan 8.250 nan 0.000 0.435 184 P HA -0.108 nan 4.420 nan 0.000 0.218 184 P C -0.665 176.636 177.300 0.001 0.000 1.152 184 P CA 1.008 64.106 63.100 -0.003 0.000 0.826 184 P CB 0.143 31.842 31.700 -0.002 0.000 0.790 185 N N -1.434 117.283 118.700 0.029 0.000 3.116 185 N HA 0.093 4.832 4.740 -0.001 0.000 0.244 185 N C -1.390 174.156 175.510 0.061 0.000 1.485 185 N CA -0.552 52.512 53.050 0.024 0.000 0.884 185 N CB 1.298 39.792 38.487 0.012 0.000 1.415 185 N HN -0.125 nan 8.380 nan 0.000 0.524 186 E N -0.050 120.184 120.200 0.056 0.000 7.319 186 E HA -0.093 4.257 4.350 -0.001 0.000 0.251 186 E C -2.131 174.550 176.600 0.136 0.000 0.944 186 E CA -0.076 56.374 56.400 0.084 0.000 1.530 186 E CB 0.165 29.924 29.700 0.099 0.000 0.918 186 E HN 0.592 nan 8.360 nan 0.000 0.271 187 P HA -0.034 nan 4.420 nan 0.000 0.235 187 P C 0.074 177.372 177.300 -0.004 0.000 1.177 187 P CA 0.486 63.612 63.100 0.043 0.000 0.785 187 P CB 0.341 32.071 31.700 0.050 0.000 0.885 188 R N 0.033 120.512 120.500 -0.035 0.000 2.531 188 R HA 0.303 4.643 4.340 -0.001 0.000 0.273 188 R C 1.956 178.219 176.300 -0.060 0.000 1.070 188 R CA 0.194 56.256 56.100 -0.064 0.000 1.112 188 R CB -0.819 29.429 30.300 -0.087 0.000 1.049 188 R HN 0.003 nan 8.270 nan 0.000 0.508 189 G N 0.951 109.694 108.800 -0.096 0.000 2.469 189 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 189 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 189 G C -0.044 174.815 174.900 -0.068 0.000 1.150 189 G CA 0.916 45.959 45.100 -0.095 0.000 0.763 189 G HN 0.524 nan 8.290 nan 0.000 0.561 190 D N -0.516 119.838 120.400 -0.076 0.000 2.863 190 D HA 0.410 5.050 4.640 -0.001 0.000 0.245 190 D C -0.638 175.621 176.300 -0.068 0.000 1.211 190 D CA -0.379 53.583 54.000 -0.063 0.000 0.888 190 D CB 2.278 43.042 40.800 -0.060 0.000 1.483 190 D HN 0.044 nan 8.370 nan 0.000 0.533 191 I N 1.813 122.345 120.570 -0.063 0.000 2.428 191 I HA 0.256 4.425 4.170 -0.001 0.000 0.296 191 I C 0.538 176.608 176.117 -0.080 0.000 0.985 191 I CA -0.796 60.460 61.300 -0.073 0.000 1.260 191 I CB 1.428 39.397 38.000 -0.051 0.000 1.389 191 I HN 0.130 nan 8.210 nan 0.000 0.484 192 L N 6.398 127.578 121.223 -0.072 0.000 2.426 192 L HA 0.219 4.559 4.340 -0.001 0.000 0.271 192 L C 0.129 176.943 176.870 -0.093 0.000 1.169 192 L CA -0.478 54.322 54.840 -0.068 0.000 0.836 192 L CB 0.287 42.336 42.059 -0.016 0.000 1.112 192 L HN 0.558 nan 8.230 nan 0.000 0.465 193 L N 2.817 123.956 121.223 -0.140 0.000 3.472 193 L HA -0.153 4.186 4.340 -0.001 0.000 0.596 193 L C -1.690 175.107 176.870 -0.122 0.000 1.310 193 L CA -0.510 54.255 54.840 -0.125 0.000 0.966 193 L CB -1.203 40.750 42.059 -0.176 0.000 1.626 193 L HN 0.572 nan 8.230 nan 0.000 0.865 194 P HA -0.085 nan 4.420 nan 0.000 0.223 194 P C 0.783 178.034 177.300 -0.083 0.000 1.151 194 P CA 1.850 64.827 63.100 -0.205 0.000 0.787 194 P CB 0.201 31.719 31.700 -0.302 0.000 0.788 195 T N -6.042 108.513 114.554 0.003 0.000 2.865 195 T HA 0.672 5.022 4.350 -0.001 0.000 0.294 195 T C 1.169 175.976 174.700 0.178 0.000 1.119 195 T CA -0.180 62.012 62.100 0.154 0.000 1.007 195 T CB 1.474 70.483 68.868 0.235 0.000 1.225 195 T HN -0.111 nan 8.240 nan 0.000 0.515 196 A N 0.818 123.724 122.820 0.142 0.000 1.948 196 A HA 0.129 4.449 4.320 -0.001 0.000 0.220 196 A C 2.267 179.898 177.584 0.080 0.000 1.177 196 A CA 2.400 54.498 52.037 0.102 0.000 0.636 196 A CB -1.681 17.364 19.000 0.076 0.000 0.815 196 A HN 1.223 nan 8.150 nan 0.000 0.449 197 G N -1.012 107.843 108.800 0.092 0.000 2.434 197 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.214 197 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.214 197 G C 1.318 176.212 174.900 -0.011 0.000 1.202 197 G CA 1.207 46.315 45.100 0.013 0.000 0.788 197 G HN 0.678 nan 8.290 nan 0.000 0.539 198 H N 0.987 120.059 119.070 0.004 0.000 2.387 198 H HA 0.081 4.637 4.556 -0.001 0.000 0.299 198 H C 2.803 178.133 175.328 0.003 0.000 1.099 198 H CA 1.451 57.499 56.048 0.001 0.000 1.315 198 H CB -0.318 29.439 29.762 -0.009 0.000 1.380 198 H HN 0.413 nan 8.280 nan 0.000 0.513 199 A N 0.554 123.450 122.820 0.127 0.000 1.898 199 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 199 A C 2.361 179.984 177.584 0.065 0.000 1.181 199 A CA 1.437 53.520 52.037 0.075 0.000 0.620 199 A CB -0.632 18.404 19.000 0.060 0.000 0.819 199 A HN 0.348 nan 8.150 nan 0.000 0.442 200 I N -0.194 120.370 120.570 -0.010 0.000 2.252 200 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 200 I C 2.950 178.997 176.117 -0.117 0.000 1.102 200 I CA 0.963 62.197 61.300 -0.111 0.000 1.385 200 I CB -0.325 37.527 38.000 -0.247 0.000 1.064 200 I HN 0.332 nan 8.210 nan 0.000 0.414 201 A N 0.839 123.612 122.820 -0.078 0.000 1.908 201 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 201 A C 2.266 179.834 177.584 -0.026 0.000 1.181 201 A CA 1.703 53.703 52.037 -0.062 0.000 0.627 201 A CB -1.049 17.923 19.000 -0.047 0.000 0.818 201 A HN 0.475 nan 8.150 nan 0.000 0.445 202 F N 0.415 120.289 119.950 -0.126 0.000 2.102 202 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 202 F C 2.241 177.920 175.800 -0.202 0.000 1.105 202 F CA 1.982 59.887 58.000 -0.158 0.000 1.239 202 F CB -0.501 38.386 39.000 -0.189 0.000 0.991 202 F HN 0.021 nan 8.300 nan 0.000 0.474 203 V N 0.654 120.399 119.914 -0.281 0.000 2.469 203 V HA -0.333 3.787 4.120 -0.001 0.000 0.251 203 V C 2.233 178.119 176.094 -0.347 0.000 1.064 203 V CA 2.343 64.424 62.300 -0.365 0.000 1.066 203 V CB -0.613 31.148 31.823 -0.102 0.000 0.667 203 V HN 0.475 nan 8.190 nan 0.000 0.461 204 Q N -0.824 118.827 119.800 -0.248 0.000 2.291 204 Q HA -0.148 4.191 4.340 -0.001 0.000 0.205 204 Q C 1.735 177.602 176.000 -0.223 0.000 0.970 204 Q CA 0.975 56.669 55.803 -0.181 0.000 0.876 204 Q CB -0.011 28.651 28.738 -0.128 0.000 0.935 204 Q HN 0.600 nan 8.270 nan 0.000 0.455 205 E N 0.031 120.029 120.200 -0.337 0.000 2.479 205 E HA 0.092 4.442 4.350 -0.001 0.000 0.193 205 E C 0.319 176.685 176.600 -0.389 0.000 1.049 205 E CA 0.111 56.318 56.400 -0.323 0.000 0.870 205 E CB 0.360 29.867 29.700 -0.322 0.000 0.944 205 E HN 0.356 nan 8.360 nan 0.000 0.492 206 L N 0.691 121.624 121.223 -0.483 0.000 2.475 206 L HA 0.117 4.456 4.340 -0.001 0.000 0.253 206 L C 1.953 178.666 176.870 -0.262 0.000 1.198 206 L CA -0.111 54.435 54.840 -0.491 0.000 0.814 206 L CB 0.521 42.112 42.059 -0.781 0.000 1.134 206 L HN -0.035 nan 8.230 nan 0.000 0.478 207 E N 0.448 120.525 120.200 -0.205 0.000 2.072 207 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 207 E C 0.373 176.962 176.600 -0.018 0.000 0.985 207 E CA 1.090 57.435 56.400 -0.091 0.000 0.801 207 E CB 0.322 29.982 29.700 -0.067 0.000 0.750 207 E HN 0.419 nan 8.360 nan 0.000 0.452 208 R N 0.328 120.861 120.500 0.055 0.000 2.748 208 R HA 0.179 4.519 4.340 -0.001 0.000 0.283 208 R C -2.077 174.387 176.300 0.273 0.000 1.507 208 R CA -1.258 54.931 56.100 0.148 0.000 1.666 208 R CB 1.203 31.612 30.300 0.182 0.000 1.237 208 R HN 0.163 nan 8.270 nan 0.000 0.633 209 P HA -0.244 nan 4.420 nan 0.000 0.219 209 P C 0.839 178.295 177.300 0.260 0.000 1.146 209 P CA 1.325 64.526 63.100 0.167 0.000 0.808 209 P CB 0.397 32.102 31.700 0.009 0.000 0.779 210 E N 0.670 120.996 120.200 0.210 0.000 2.333 210 E HA -0.130 4.220 4.350 -0.001 0.000 0.198 210 E C 1.892 178.669 176.600 0.295 0.000 1.007 210 E CA 0.815 57.346 56.400 0.217 0.000 0.845 210 E CB -1.326 28.456 29.700 0.136 0.000 0.766 210 E HN 0.350 nan 8.360 nan 0.000 0.507 211 L N -0.542 120.857 121.223 0.293 0.000 2.509 211 L HA 0.212 4.551 4.340 -0.001 0.000 0.222 211 L C 0.264 177.231 176.870 0.163 0.000 1.123 211 L CA 0.032 54.977 54.840 0.176 0.000 0.856 211 L CB -0.062 42.020 42.059 0.038 0.000 0.985 211 L HN -0.097 nan 8.230 nan 0.000 0.456 212 F N -0.420 119.758 119.950 0.380 0.000 2.480 212 F HA 0.673 5.200 4.527 -0.001 0.000 0.329 212 F C 0.746 176.314 175.800 -0.386 0.000 1.091 212 F CA -0.704 57.403 58.000 0.177 0.000 0.972 212 F CB 1.623 40.652 39.000 0.047 0.000 1.150 212 F HN -0.214 nan 8.300 nan 0.000 0.467 213 G N 1.443 109.898 108.800 -0.575 0.000 2.911 213 G HA2 0.736 4.696 3.960 -0.001 0.000 0.299 213 G HA3 0.736 4.696 3.960 -0.001 0.000 0.299 213 G C -1.520 173.194 174.900 -0.310 0.000 1.283 213 G CA -0.861 43.574 45.100 -1.109 0.000 0.805 213 G HN 0.767 nan 8.290 nan 0.000 0.548 214 I N -2.738 117.706 120.570 -0.210 0.000 2.957 214 I HA 0.800 4.970 4.170 -0.001 0.000 0.310 214 I C -1.274 174.911 176.117 0.113 0.000 1.063 214 I CA -1.236 60.074 61.300 0.015 0.000 1.033 214 I CB 2.681 40.693 38.000 0.020 0.000 1.230 214 I HN 0.360 nan 8.210 nan 0.000 0.447 215 N N 3.821 122.615 118.700 0.157 0.000 2.790 215 N HA 0.472 5.212 4.740 -0.001 0.000 0.256 215 N C -2.828 172.794 175.510 0.187 0.000 1.409 215 N CA -1.928 51.247 53.050 0.209 0.000 0.799 215 N CB 1.194 39.819 38.487 0.231 0.000 1.170 215 N HN 0.414 nan 8.380 nan 0.000 0.507 216 P HA 0.149 nan 4.420 nan 0.000 0.275 216 P C -0.815 176.656 177.300 0.286 0.000 1.228 216 P CA -0.009 63.234 63.100 0.237 0.000 0.786 216 P CB 1.306 33.138 31.700 0.219 0.000 0.927 217 E N 0.928 121.249 120.200 0.201 0.000 2.187 217 E HA 0.237 4.587 4.350 -0.001 0.000 0.268 217 E C 0.554 176.947 176.600 -0.344 0.000 0.896 217 E CA -0.536 55.862 56.400 -0.003 0.000 0.766 217 E CB 1.125 30.805 29.700 -0.034 0.000 1.142 217 E HN 0.265 nan 8.360 nan 0.000 0.408 218 T N 2.779 116.833 114.554 -0.833 0.000 2.624 218 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 218 T C 1.591 175.897 174.700 -0.655 0.000 1.041 218 T CA 1.656 62.890 62.100 -1.444 0.000 1.159 218 T CB -0.455 67.930 68.868 -0.806 0.000 0.863 218 T HN 0.733 nan 8.240 nan 0.000 0.434 219 G N 1.936 110.524 108.800 -0.354 0.000 2.422 219 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 219 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 219 G C 1.640 176.449 174.900 -0.152 0.000 1.146 219 G CA 0.806 45.773 45.100 -0.221 0.000 0.769 219 G HN 0.402 nan 8.290 nan 0.000 0.547 220 N N 1.003 119.628 118.700 -0.125 0.000 2.043 220 N HA -0.077 4.663 4.740 -0.001 0.000 0.193 220 N C 2.143 177.656 175.510 0.006 0.000 1.037 220 N CA 1.243 54.269 53.050 -0.041 0.000 0.851 220 N CB -0.275 38.211 38.487 -0.003 0.000 1.027 220 N HN 0.291 nan 8.380 nan 0.000 0.422 221 E N 1.002 121.229 120.200 0.046 0.000 2.150 221 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 221 E C 1.789 178.425 176.600 0.060 0.000 0.985 221 E CA 0.730 57.198 56.400 0.113 0.000 0.814 221 E CB -0.269 29.602 29.700 0.284 0.000 0.752 221 E HN 0.576 nan 8.360 nan 0.000 0.466 222 Q N -0.130 119.671 119.800 0.001 0.000 2.297 222 Q HA 0.050 4.389 4.340 -0.001 0.000 0.204 222 Q C 2.093 178.078 176.000 -0.025 0.000 0.962 222 Q CA 0.642 56.433 55.803 -0.019 0.000 0.879 222 Q CB -0.119 28.576 28.738 -0.072 0.000 0.947 222 Q HN 0.267 nan 8.270 nan 0.000 0.462 223 M N -0.433 119.148 119.600 -0.031 0.000 2.374 223 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 223 M C 1.371 177.671 176.300 -0.000 0.000 1.067 223 M CA 1.015 56.300 55.300 -0.025 0.000 1.103 223 M CB 0.315 32.900 32.600 -0.026 0.000 1.402 223 M HN -0.061 nan 8.290 nan 0.000 0.444 224 S N -0.341 115.367 115.700 0.013 0.000 2.539 224 S HA 0.105 4.575 4.470 -0.001 0.000 0.221 224 S C 0.463 175.079 174.600 0.026 0.000 0.987 224 S CA -0.127 58.087 58.200 0.023 0.000 0.929 224 S CB 0.016 63.237 63.200 0.034 0.000 0.832 224 S HN 0.543 nan 8.310 nan 0.000 0.492 225 N N 1.027 119.740 118.700 0.022 0.000 2.776 225 N HA -0.147 4.593 4.740 -0.001 0.000 0.250 225 N C -0.568 174.962 175.510 0.033 0.000 1.112 225 N CA 0.398 53.461 53.050 0.023 0.000 0.733 225 N CB -1.912 36.586 38.487 0.019 0.000 1.097 225 N HN 0.406 nan 8.380 nan 0.000 0.558 226 L N -0.157 121.095 121.223 0.049 0.000 2.439 226 L HA 0.318 4.658 4.340 -0.001 0.000 0.259 226 L C 1.125 178.042 176.870 0.078 0.000 1.129 226 L CA -0.745 54.131 54.840 0.060 0.000 0.803 226 L CB 0.514 42.619 42.059 0.077 0.000 1.161 226 L HN 0.158 nan 8.230 nan 0.000 0.462 227 N N 0.874 119.612 118.700 0.063 0.000 2.402 227 N HA -0.017 4.723 4.740 -0.001 0.000 0.252 227 N C 0.461 176.035 175.510 0.107 0.000 1.118 227 N CA 0.093 53.184 53.050 0.068 0.000 0.945 227 N CB 0.537 39.035 38.487 0.017 0.000 1.147 227 N HN 0.491 nan 8.380 nan 0.000 0.495 228 F N 3.743 123.692 119.950 -0.000 0.000 2.051 228 F HA -0.174 4.353 4.527 -0.001 0.000 0.296 228 F C 2.066 177.868 175.800 0.003 0.000 1.122 228 F CA 1.622 59.627 58.000 0.009 0.000 1.201 228 F CB -0.623 38.391 39.000 0.022 0.000 0.978 228 F HN 0.425 nan 8.300 nan 0.000 0.472 229 T N 0.444 114.981 114.554 -0.028 0.000 2.653 229 T HA -0.305 4.045 4.350 -0.001 0.000 0.268 229 T C 1.868 176.467 174.700 -0.168 0.000 1.035 229 T CA 2.059 64.079 62.100 -0.132 0.000 1.154 229 T CB -0.478 68.369 68.868 -0.034 0.000 0.862 229 T HN 0.433 nan 8.240 nan 0.000 0.441 230 Q N 0.080 119.814 119.800 -0.110 0.000 2.124 230 Q HA -0.015 4.325 4.340 -0.001 0.000 0.202 230 Q C 2.785 178.715 176.000 -0.116 0.000 0.977 230 Q CA 1.275 57.016 55.803 -0.103 0.000 0.850 230 Q CB -0.392 28.299 28.738 -0.078 0.000 0.901 230 Q HN 0.622 nan 8.270 nan 0.000 0.429 231 G N 0.832 109.551 108.800 -0.136 0.000 2.403 231 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 231 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 231 G C 1.382 176.178 174.900 -0.173 0.000 1.154 231 G CA 0.261 45.291 45.100 -0.117 0.000 0.784 231 G HN 0.143 nan 8.290 nan 0.000 0.538 232 I N 1.803 122.171 120.570 -0.337 0.000 2.353 232 I HA -0.031 4.138 4.170 -0.001 0.000 0.248 232 I C 3.183 179.208 176.117 -0.153 0.000 1.119 232 I CA 0.997 62.099 61.300 -0.330 0.000 1.417 232 I CB -1.192 36.495 38.000 -0.523 0.000 1.078 232 I HN 0.243 nan 8.210 nan 0.000 0.421 233 A N 0.196 122.939 122.820 -0.128 0.000 1.933 233 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 233 A C 2.351 179.937 177.584 0.003 0.000 1.175 233 A CA 1.854 53.856 52.037 -0.057 0.000 0.628 233 A CB -0.690 18.263 19.000 -0.078 0.000 0.814 233 A HN 0.535 nan 8.150 nan 0.000 0.444 234 Q N -0.561 119.238 119.800 -0.001 0.000 2.079 234 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 234 Q C 2.165 178.314 176.000 0.248 0.000 0.974 234 Q CA 1.507 57.363 55.803 0.088 0.000 0.840 234 Q CB -0.367 28.414 28.738 0.072 0.000 0.898 234 Q HN 0.577 nan 8.270 nan 0.000 0.430 235 A N 0.833 123.747 122.820 0.157 0.000 1.883 235 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 235 A C 2.049 179.737 177.584 0.173 0.000 1.186 235 A CA 1.368 53.505 52.037 0.167 0.000 0.624 235 A CB -0.793 18.231 19.000 0.040 0.000 0.822 235 A HN 0.470 nan 8.150 nan 0.000 0.444 236 L N -2.697 118.598 121.223 0.121 0.000 2.083 236 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 236 L C 2.463 179.426 176.870 0.155 0.000 1.083 236 L CA 1.411 56.325 54.840 0.123 0.000 0.752 236 L CB -0.423 41.688 42.059 0.087 0.000 0.899 236 L HN 0.758 nan 8.230 nan 0.000 0.433 237 W N 0.659 121.935 121.300 -0.041 0.000 2.358 237 W HA -0.219 4.441 4.660 -0.001 0.000 0.303 237 W C 2.438 178.877 176.519 -0.132 0.000 1.208 237 W CA 1.831 59.109 57.345 -0.112 0.000 1.274 237 W CB -0.294 29.051 29.460 -0.192 0.000 1.138 237 W HN 0.181 nan 8.180 nan 0.000 0.515 238 H N -0.182 118.935 119.070 0.077 0.000 2.529 238 H HA 0.042 4.598 4.556 -0.001 0.000 0.277 238 H C 0.816 176.108 175.328 -0.061 0.000 0.999 238 H CA 1.544 57.546 56.048 -0.077 0.000 1.256 238 H CB -0.085 29.697 29.762 0.034 0.000 1.402 238 H HN -0.088 nan 8.280 nan 0.000 0.566 239 K N -0.132 120.332 120.400 0.108 0.000 3.167 239 K HA -0.163 4.157 4.320 -0.001 0.000 0.272 239 K C -0.135 176.590 176.600 0.209 0.000 1.137 239 K CA 0.265 56.635 56.287 0.137 0.000 0.800 239 K CB -0.585 31.974 32.500 0.098 0.000 1.253 239 K HN 0.133 nan 8.250 nan 0.000 0.497 240 K N 0.334 120.815 120.400 0.136 0.000 2.414 240 K HA 0.158 4.478 4.320 -0.001 0.000 0.204 240 K C 0.042 176.636 176.600 -0.010 0.000 1.026 240 K CA -0.266 55.984 56.287 -0.063 0.000 1.108 240 K CB 0.394 32.820 32.500 -0.123 0.000 0.855 240 K HN 0.160 nan 8.250 nan 0.000 0.517 241 L N 1.988 123.331 121.223 0.200 0.000 2.395 241 L HA 0.182 4.521 4.340 -0.001 0.000 0.268 241 L C 0.321 177.479 176.870 0.480 0.000 1.223 241 L CA 0.114 55.073 54.840 0.199 0.000 1.093 241 L CB -0.346 41.746 42.059 0.054 0.000 1.349 241 L HN -0.072 nan 8.230 nan 0.000 0.427 242 F N 2.131 122.181 119.950 0.166 0.000 2.512 242 F HA 0.163 4.690 4.527 -0.001 0.000 0.296 242 F C 1.241 177.222 175.800 0.303 0.000 1.110 242 F CA 0.162 58.281 58.000 0.199 0.000 1.446 242 F CB -0.446 38.639 39.000 0.142 0.000 1.092 242 F HN 0.531 nan 8.300 nan 0.000 0.554 243 H N -1.823 117.439 119.070 0.319 0.000 2.950 243 H HA 0.436 4.992 4.556 -0.001 0.000 0.307 243 H C -1.563 173.819 175.328 0.090 0.000 1.403 243 H CA -0.761 55.427 56.048 0.233 0.000 1.145 243 H CB 1.752 31.609 29.762 0.159 0.000 1.844 243 H HN -0.063 nan 8.280 nan 0.000 0.515 244 I N 2.063 122.518 120.570 -0.191 0.000 2.752 244 I HA 0.187 4.357 4.170 -0.001 0.000 0.295 244 I C -1.473 174.627 176.117 -0.028 0.000 1.219 244 I CA -0.592 60.657 61.300 -0.085 0.000 1.030 244 I CB 2.065 39.896 38.000 -0.281 0.000 1.259 244 I HN 0.439 nan 8.210 nan 0.000 0.423 245 D N 7.525 127.988 120.400 0.106 0.000 2.344 245 D HA 0.499 5.139 4.640 -0.001 0.000 0.239 245 D C -0.835 175.458 176.300 -0.011 0.000 1.064 245 D CA 0.058 54.129 54.000 0.117 0.000 0.829 245 D CB 1.964 42.877 40.800 0.189 0.000 1.129 245 D HN 0.314 nan 8.370 nan 0.000 0.506 246 L N 3.630 124.792 121.223 -0.102 0.000 2.295 246 L HA 0.508 4.848 4.340 -0.001 0.000 0.285 246 L C 0.304 177.259 176.870 0.140 0.000 1.035 246 L CA -0.657 54.139 54.840 -0.074 0.000 0.806 246 L CB 0.843 42.660 42.059 -0.403 0.000 1.214 246 L HN 0.431 nan 8.230 nan 0.000 0.426 247 N N 1.762 120.581 118.700 0.199 0.000 3.387 247 N HA 0.539 5.279 4.740 -0.001 0.000 0.294 247 N C -1.056 174.483 175.510 0.049 0.000 1.519 247 N CA -0.549 52.586 53.050 0.143 0.000 0.875 247 N CB 1.258 39.790 38.487 0.075 0.000 1.657 247 N HN 0.474 nan 8.380 nan 0.000 0.527 248 G N -1.547 107.217 108.800 -0.061 0.000 2.533 248 G HA2 0.604 4.564 3.960 -0.001 0.000 0.304 248 G HA3 0.604 4.564 3.960 -0.001 0.000 0.304 248 G C -1.639 173.125 174.900 -0.228 0.000 1.263 248 G CA -0.309 44.689 45.100 -0.170 0.000 0.964 248 G HN 0.729 nan 8.290 nan 0.000 0.479 249 Q N -0.707 118.898 119.800 -0.324 0.000 2.426 249 Q HA 0.353 4.693 4.340 -0.001 0.000 0.278 249 Q C -1.714 174.045 176.000 -0.403 0.000 1.007 249 Q CA -0.707 54.903 55.803 -0.322 0.000 0.850 249 Q CB 1.357 29.958 28.738 -0.227 0.000 1.427 249 Q HN 0.595 nan 8.270 nan 0.000 0.391 250 H N 2.604 121.592 119.070 -0.137 0.000 2.410 250 H HA 0.491 5.047 4.556 -0.001 0.000 0.232 250 H C 0.568 175.841 175.328 -0.092 0.000 1.535 250 H CA 0.601 56.589 56.048 -0.100 0.000 1.310 250 H CB 0.473 30.182 29.762 -0.088 0.000 1.518 250 H HN 0.933 nan 8.280 nan 0.000 0.545 251 G N 3.282 112.080 108.800 -0.003 0.000 2.601 251 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.261 251 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.261 251 G C -2.316 172.569 174.900 -0.025 0.000 1.289 251 G CA -0.986 44.109 45.100 -0.008 0.000 0.920 251 G HN 0.351 nan 8.290 nan 0.000 0.571 252 P HA 0.301 nan 4.420 nan 0.000 0.267 252 P C -0.093 177.213 177.300 0.009 0.000 1.328 252 P CA 0.803 63.903 63.100 0.000 0.000 0.990 252 P CB -0.070 31.638 31.700 0.013 0.000 1.168 253 K N 2.021 122.416 120.400 -0.008 0.000 2.644 253 K HA 0.465 4.784 4.320 -0.001 0.000 0.284 253 K C -0.275 176.338 176.600 0.022 0.000 1.023 253 K CA -1.100 55.212 56.287 0.041 0.000 0.809 253 K CB 0.216 32.739 32.500 0.038 0.000 1.504 253 K HN 0.076 nan 8.250 nan 0.000 0.365 254 F N 0.688 120.658 119.950 0.034 0.000 2.586 254 F HA 0.175 4.702 4.527 -0.000 0.000 0.344 254 F C 0.341 176.148 175.800 0.012 0.000 1.188 254 F CA -0.460 57.560 58.000 0.034 0.000 1.359 254 F CB -0.009 39.028 39.000 0.060 0.000 1.129 254 F HN 0.549 nan 8.300 nan 0.000 0.609 255 D N 2.074 122.457 120.400 -0.028 0.000 2.368 255 D HA 0.016 4.656 4.640 -0.001 0.000 0.268 255 D C 0.526 176.689 176.300 -0.229 0.000 1.298 255 D CA 0.391 54.311 54.000 -0.134 0.000 0.938 255 D CB 0.728 41.506 40.800 -0.036 0.000 1.101 255 D HN 0.694 nan 8.370 nan 0.000 0.509 256 Q N 2.054 121.629 119.800 -0.376 0.000 2.250 256 Q HA -0.015 4.325 4.340 -0.001 0.000 0.200 256 Q C -0.090 175.813 176.000 -0.161 0.000 0.941 256 Q CA 0.231 55.848 55.803 -0.310 0.000 0.872 256 Q CB 0.366 28.895 28.738 -0.348 0.000 0.965 256 Q HN 0.544 nan 8.270 nan 0.000 0.480 257 D N 0.777 121.080 120.400 -0.161 0.000 2.699 257 D HA -0.158 4.482 4.640 -0.001 0.000 0.239 257 D C -0.671 175.615 176.300 -0.023 0.000 1.136 257 D CA 0.678 54.610 54.000 -0.113 0.000 0.668 257 D CB -1.286 39.387 40.800 -0.212 0.000 1.060 257 D HN 0.243 nan 8.370 nan 0.000 0.429 258 L N -0.745 120.463 121.223 -0.026 0.000 2.479 258 L HA 0.303 4.643 4.340 -0.001 0.000 0.248 258 L C 1.430 178.307 176.870 0.011 0.000 1.205 258 L CA -0.889 53.965 54.840 0.024 0.000 0.817 258 L CB 0.407 42.456 42.059 -0.015 0.000 1.162 258 L HN -0.204 nan 8.230 nan 0.000 0.486 259 V N 0.723 120.550 119.914 -0.145 0.000 2.901 259 V HA -0.158 3.962 4.120 -0.001 0.000 0.307 259 V C 0.221 176.125 176.094 -0.317 0.000 1.084 259 V CA 0.023 62.044 62.300 -0.464 0.000 1.184 259 V CB 0.278 31.530 31.823 -0.951 0.000 0.941 259 V HN 0.388 nan 8.190 nan 0.000 0.493 260 F N 3.729 123.470 119.950 -0.348 0.000 2.608 260 F HA 0.444 4.971 4.527 -0.001 0.000 0.380 260 F C 1.238 176.967 175.800 -0.118 0.000 1.083 260 F CA 0.805 58.722 58.000 -0.138 0.000 1.266 260 F CB 0.098 39.129 39.000 0.051 0.000 1.076 260 F HN 0.802 nan 8.300 nan 0.000 0.574 261 G N 4.374 112.687 108.800 -0.811 0.000 2.176 261 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.253 261 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.253 261 G C 0.911 175.732 174.900 -0.131 0.000 0.979 261 G CA 0.436 45.188 45.100 -0.579 0.000 0.641 261 G HN 0.865 nan 8.290 nan 0.000 0.530 262 H N 0.061 118.975 119.070 -0.261 0.000 2.553 262 H HA 0.297 4.853 4.556 -0.001 0.000 0.265 262 H C 2.270 177.469 175.328 -0.216 0.000 0.964 262 H CA 0.296 56.246 56.048 -0.165 0.000 1.156 262 H CB 0.593 30.297 29.762 -0.098 0.000 1.411 262 H HN 0.462 nan 8.280 nan 0.000 0.558 263 G N 0.277 108.932 108.800 -0.242 0.000 2.606 263 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.213 263 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.213 263 G C -0.085 174.643 174.900 -0.286 0.000 2.020 263 G CA -0.144 44.616 45.100 -0.566 0.000 0.814 263 G HN 0.128 nan 8.290 nan 0.000 0.685 264 D N 0.888 121.160 120.400 -0.214 0.000 2.441 264 D HA 0.194 4.833 4.640 -0.001 0.000 0.221 264 D C 1.341 177.574 176.300 -0.111 0.000 1.156 264 D CA -0.549 53.389 54.000 -0.104 0.000 0.896 264 D CB 1.215 41.974 40.800 -0.068 0.000 1.028 264 D HN -0.001 nan 8.370 nan 0.000 0.509 265 L N 4.735 125.902 121.223 -0.094 0.000 2.046 265 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 265 L C 1.949 178.792 176.870 -0.045 0.000 1.077 265 L CA 1.577 56.356 54.840 -0.102 0.000 0.747 265 L CB -0.348 41.655 42.059 -0.094 0.000 0.896 265 L HN 0.501 nan 8.230 nan 0.000 0.432 266 L N -0.472 120.741 121.223 -0.017 0.000 2.046 266 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 266 L C 2.399 179.316 176.870 0.078 0.000 1.077 266 L CA 1.639 56.503 54.840 0.040 0.000 0.747 266 L CB -0.672 41.397 42.059 0.017 0.000 0.896 266 L HN 0.484 nan 8.230 nan 0.000 0.432 267 N N -0.053 118.670 118.700 0.039 0.000 2.409 267 N HA -0.099 4.641 4.740 -0.001 0.000 0.179 267 N C 1.752 177.313 175.510 0.086 0.000 1.032 267 N CA 0.959 54.046 53.050 0.061 0.000 0.898 267 N CB 0.313 38.842 38.487 0.070 0.000 0.971 267 N HN 0.287 nan 8.380 nan 0.000 0.441 268 A N 0.304 123.133 122.820 0.015 0.000 1.968 268 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 268 A C 1.849 179.497 177.584 0.106 0.000 1.169 268 A CA 0.518 52.538 52.037 -0.028 0.000 0.638 268 A CB -0.701 17.989 19.000 -0.517 0.000 0.812 268 A HN 0.388 nan 8.150 nan 0.000 0.446 269 F N 2.126 122.033 119.950 -0.072 0.000 2.084 269 F HA -0.170 4.357 4.527 -0.001 0.000 0.296 269 F C 2.745 178.515 175.800 -0.051 0.000 1.111 269 F CA 1.948 59.904 58.000 -0.073 0.000 1.224 269 F CB -0.671 38.264 39.000 -0.109 0.000 0.991 269 F HN 0.300 nan 8.300 nan 0.000 0.471 270 S N 0.463 116.041 115.700 -0.203 0.000 2.399 270 S HA -0.198 4.272 4.470 -0.001 0.000 0.231 270 S C 2.039 176.548 174.600 -0.152 0.000 1.022 270 S CA 1.222 59.259 58.200 -0.271 0.000 0.983 270 S CB -1.193 61.928 63.200 -0.131 0.000 0.803 270 S HN 0.453 nan 8.310 nan 0.000 0.480 271 L N 1.861 123.072 121.223 -0.021 0.000 2.027 271 L HA 0.070 4.409 4.340 -0.001 0.000 0.206 271 L C 2.458 179.329 176.870 0.002 0.000 1.074 271 L CA 1.509 56.376 54.840 0.045 0.000 0.745 271 L CB -0.723 41.485 42.059 0.247 0.000 0.898 271 L HN 0.213 nan 8.230 nan 0.000 0.433 272 V N 0.201 120.101 119.914 -0.022 0.000 2.407 272 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 272 V C 2.368 178.389 176.094 -0.121 0.000 1.055 272 V CA 1.940 64.159 62.300 -0.134 0.000 1.049 272 V CB -0.904 30.770 31.823 -0.249 0.000 0.662 272 V HN 0.603 nan 8.190 nan 0.000 0.455 273 D N 0.054 120.331 120.400 -0.205 0.000 2.097 273 D HA -0.197 4.442 4.640 -0.001 0.000 0.195 273 D C 1.995 178.244 176.300 -0.085 0.000 0.989 273 D CA 1.586 55.471 54.000 -0.191 0.000 0.827 273 D CB -0.173 40.407 40.800 -0.366 0.000 0.966 273 D HN 0.312 nan 8.370 nan 0.000 0.456 274 L N 0.033 121.209 121.223 -0.078 0.000 2.017 274 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 274 L C 2.276 179.148 176.870 0.002 0.000 1.073 274 L CA 1.456 56.273 54.840 -0.039 0.000 0.745 274 L CB -0.427 41.599 42.059 -0.056 0.000 0.894 274 L HN 0.162 nan 8.230 nan 0.000 0.432 275 L N -0.843 120.395 121.223 0.025 0.000 2.093 275 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 275 L C 2.435 179.368 176.870 0.105 0.000 1.085 275 L CA 0.905 55.804 54.840 0.099 0.000 0.755 275 L CB -0.574 41.582 42.059 0.162 0.000 0.904 275 L HN 0.330 nan 8.230 nan 0.000 0.435 276 E N -0.685 119.558 120.200 0.072 0.000 2.251 276 E HA 0.046 4.396 4.350 -0.001 0.000 0.194 276 E C 0.431 177.052 176.600 0.037 0.000 0.964 276 E CA 0.317 56.757 56.400 0.066 0.000 0.868 276 E CB 0.006 29.751 29.700 0.075 0.000 0.828 276 E HN 0.357 nan 8.360 nan 0.000 0.481 277 N N 1.882 120.594 118.700 0.020 0.000 3.322 277 N HA 0.196 4.935 4.740 -0.001 0.000 0.290 277 N C 0.134 175.651 175.510 0.011 0.000 1.297 277 N CA 0.078 53.135 53.050 0.012 0.000 1.167 277 N CB 0.807 39.298 38.487 0.007 0.000 1.434 277 N HN -0.003 nan 8.380 nan 0.000 0.526 278 G N 0.981 109.791 108.800 0.018 0.000 2.557 278 G HA2 0.360 4.320 3.960 -0.001 0.000 0.292 278 G HA3 0.360 4.320 3.960 -0.001 0.000 0.292 278 G C -2.471 172.437 174.900 0.012 0.000 1.237 278 G CA -1.014 44.099 45.100 0.020 0.000 0.978 278 G HN 0.107 nan 8.290 nan 0.000 0.498 279 P HA 0.170 nan 4.420 nan 0.000 0.275 279 P C -0.538 176.765 177.300 0.005 0.000 1.227 279 P CA 0.598 63.705 63.100 0.010 0.000 0.781 279 P CB 1.188 32.897 31.700 0.015 0.000 0.906 280 D N 1.704 122.105 120.400 0.002 0.000 2.767 280 D HA -0.172 4.467 4.640 -0.001 0.000 0.239 280 D C 0.881 177.179 176.300 -0.003 0.000 1.103 280 D CA 1.739 55.738 54.000 -0.001 0.000 0.710 280 D CB -2.027 38.772 40.800 -0.003 0.000 1.084 280 D HN 0.747 nan 8.370 nan 0.000 0.435 281 G N -0.809 107.990 108.800 -0.002 0.000 2.826 281 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.235 281 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.235 281 G C 0.925 175.826 174.900 0.001 0.000 1.159 281 G CA 1.943 47.042 45.100 -0.002 0.000 0.756 281 G HN 1.832 nan 8.290 nan 0.000 0.525 282 A N 2.476 125.295 122.820 -0.002 0.000 2.406 282 A HA 0.591 4.911 4.320 -0.001 0.000 0.243 282 A C -1.216 176.370 177.584 0.004 0.000 1.082 282 A CA -0.047 51.987 52.037 -0.005 0.000 0.786 282 A CB 0.094 19.086 19.000 -0.014 0.000 1.029 282 A HN 0.423 nan 8.150 nan 0.000 0.495 283 P HA 0.121 nan 4.420 nan 0.000 0.266 283 P C 0.346 177.664 177.300 0.030 0.000 1.195 283 P CA 0.669 63.782 63.100 0.021 0.000 0.768 283 P CB 0.879 32.583 31.700 0.008 0.000 0.838 284 A N 2.566 125.425 122.820 0.065 0.000 2.123 284 A HA -0.025 4.295 4.320 -0.001 0.000 0.214 284 A C 0.478 178.148 177.584 0.143 0.000 1.152 284 A CA 0.954 53.039 52.037 0.081 0.000 0.728 284 A CB -0.687 18.359 19.000 0.076 0.000 0.814 284 A HN 0.630 nan 8.150 nan 0.000 0.464 285 Y N 0.500 120.794 120.300 -0.011 0.000 2.406 285 Y HA 0.445 4.994 4.550 -0.001 0.000 0.340 285 Y C -0.349 175.522 175.900 -0.048 0.000 0.975 285 Y CA -1.474 56.615 58.100 -0.019 0.000 1.056 285 Y CB 1.518 39.970 38.460 -0.014 0.000 1.210 285 Y HN 0.258 nan 8.280 nan 0.000 0.448 286 D N 2.413 122.415 120.400 -0.664 0.000 2.469 286 D HA 0.210 4.850 4.640 -0.001 0.000 0.215 286 D C 0.635 176.456 176.300 -0.799 0.000 1.154 286 D CA 0.060 53.700 54.000 -0.599 0.000 0.832 286 D CB 0.475 41.092 40.800 -0.305 0.000 1.008 286 D HN 0.717 nan 8.370 nan 0.000 0.506 287 G N 1.325 109.286 108.800 -1.399 0.000 2.525 287 G HA2 0.445 4.405 3.960 -0.001 0.000 0.287 287 G HA3 0.445 4.405 3.960 -0.001 0.000 0.287 287 G C -2.656 171.935 174.900 -0.514 0.000 1.350 287 G CA -1.090 43.574 45.100 -0.726 0.000 1.039 287 G HN -0.037 nan 8.290 nan 0.000 0.513 288 P HA 0.296 nan 4.420 nan 0.000 0.271 288 P C -0.633 176.579 177.300 -0.146 0.000 1.218 288 P CA -0.290 62.739 63.100 -0.120 0.000 0.780 288 P CB 0.615 32.367 31.700 0.087 0.000 0.901 289 R N 1.614 121.946 120.500 -0.279 0.000 2.522 289 R HA 0.230 4.570 4.340 -0.001 0.000 0.290 289 R C 0.036 175.960 176.300 -0.627 0.000 1.216 289 R CA -0.159 55.680 56.100 -0.436 0.000 1.250 289 R CB -0.678 29.262 30.300 -0.601 0.000 1.143 289 R HN 0.524 nan 8.270 nan 0.000 0.553 290 H N 3.397 122.083 119.070 -0.641 0.000 2.517 290 H HA 0.209 4.764 4.556 -0.001 0.000 0.317 290 H C -0.803 174.127 175.328 -0.664 0.000 1.080 290 H CA -0.613 55.103 56.048 -0.554 0.000 1.301 290 H CB 0.619 30.264 29.762 -0.194 0.000 1.425 290 H HN 0.242 nan 8.280 nan 0.000 0.471 291 F N 3.731 123.223 119.950 -0.763 0.000 2.390 291 F HA 0.094 4.621 4.527 -0.001 0.000 0.361 291 F C 0.596 176.144 175.800 -0.421 0.000 1.124 291 F CA -0.746 56.914 58.000 -0.566 0.000 1.149 291 F CB 0.724 39.270 39.000 -0.756 0.000 1.160 291 F HN 0.501 nan 8.300 nan 0.000 0.501 292 D N 4.759 125.154 120.400 -0.009 0.000 2.479 292 D HA 0.184 4.824 4.640 -0.001 0.000 0.247 292 D C -1.024 175.380 176.300 0.173 0.000 1.119 292 D CA -0.175 53.884 54.000 0.099 0.000 0.922 292 D CB -0.001 40.948 40.800 0.248 0.000 1.014 292 D HN 0.368 nan 8.370 nan 0.000 0.510 293 Y N -0.206 120.071 120.300 -0.039 0.000 2.705 293 Y HA 0.715 5.265 4.550 -0.000 0.000 0.332 293 Y C -1.423 174.416 175.900 -0.102 0.000 1.157 293 Y CA -1.300 56.758 58.100 -0.069 0.000 1.091 293 Y CB 1.194 39.625 38.460 -0.048 0.000 1.301 293 Y HN -0.121 nan 8.280 nan 0.000 0.488 294 K N 1.734 121.744 120.400 -0.649 0.000 2.507 294 K HA 0.442 4.762 4.320 -0.001 0.000 0.251 294 K C -3.098 173.330 176.600 -0.286 0.000 0.943 294 K CA -2.001 53.890 56.287 -0.661 0.000 0.794 294 K CB 2.339 34.351 32.500 -0.813 0.000 1.188 294 K HN 0.382 nan 8.250 nan 0.000 0.428 295 P HA 0.043 nan 4.420 nan 0.000 0.267 295 P C -0.729 176.683 177.300 0.187 0.000 1.205 295 P CA -0.071 63.066 63.100 0.061 0.000 0.765 295 P CB 0.736 32.406 31.700 -0.050 0.000 0.828 296 S N 2.641 118.444 115.700 0.173 0.000 2.558 296 S HA -0.045 4.424 4.470 -0.001 0.000 0.287 296 S C 1.575 176.288 174.600 0.188 0.000 1.321 296 S CA -0.251 58.077 58.200 0.213 0.000 1.048 296 S CB 0.219 63.510 63.200 0.152 0.000 0.844 296 S HN 0.484 nan 8.310 nan 0.000 0.512 297 R N 1.160 121.792 120.500 0.219 0.000 2.193 297 R HA -0.119 4.220 4.340 -0.001 0.000 0.229 297 R C 2.009 178.304 176.300 -0.008 0.000 1.110 297 R CA 1.705 57.832 56.100 0.045 0.000 0.988 297 R CB -0.632 29.708 30.300 0.066 0.000 0.871 297 R HN 0.871 nan 8.270 nan 0.000 0.458 298 T N -1.744 112.827 114.554 0.027 0.000 3.118 298 T HA 0.040 4.389 4.350 -0.001 0.000 0.260 298 T C 0.170 174.862 174.700 -0.013 0.000 1.139 298 T CA 0.163 62.267 62.100 0.007 0.000 1.085 298 T CB 0.026 68.910 68.868 0.028 0.000 0.934 298 T HN 0.051 nan 8.240 nan 0.000 0.518 299 E N 2.815 122.997 120.200 -0.030 0.000 2.222 299 E HA 0.447 4.797 4.350 -0.001 0.000 0.272 299 E C -0.429 176.098 176.600 -0.122 0.000 0.982 299 E CA -0.701 55.665 56.400 -0.057 0.000 0.842 299 E CB 1.265 30.936 29.700 -0.049 0.000 1.144 299 E HN 0.597 nan 8.360 nan 0.000 0.397 300 D N -0.594 119.745 120.400 -0.103 0.000 2.549 300 D HA 0.056 4.695 4.640 -0.001 0.000 0.270 300 D C 0.755 176.944 176.300 -0.184 0.000 1.181 300 D CA -0.541 53.385 54.000 -0.125 0.000 1.070 300 D CB -0.048 40.746 40.800 -0.009 0.000 1.154 300 D HN 0.262 nan 8.370 nan 0.000 0.602 301 Y N -0.148 120.156 120.300 0.006 0.000 2.315 301 Y HA -0.143 4.406 4.550 -0.001 0.000 0.288 301 Y C 1.688 177.631 175.900 0.072 0.000 1.154 301 Y CA 1.684 59.797 58.100 0.021 0.000 1.229 301 Y CB -0.237 38.306 38.460 0.139 0.000 0.980 301 Y HN 0.348 nan 8.280 nan 0.000 0.540 302 D N -1.365 119.154 120.400 0.198 0.000 2.149 302 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 302 D C 2.422 178.784 176.300 0.103 0.000 0.972 302 D CA 1.347 55.466 54.000 0.200 0.000 0.835 302 D CB -0.770 40.119 40.800 0.148 0.000 0.966 302 D HN 0.392 nan 8.370 nan 0.000 0.476 303 G N 0.830 109.642 108.800 0.020 0.000 2.408 303 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 303 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 303 G C 1.857 176.711 174.900 -0.076 0.000 1.150 303 G CA 0.582 45.676 45.100 -0.011 0.000 0.776 303 G HN 0.198 nan 8.290 nan 0.000 0.542 304 V N -0.028 119.757 119.914 -0.215 0.000 2.233 304 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 304 V C 2.475 178.262 176.094 -0.512 0.000 1.050 304 V CA 2.079 64.113 62.300 -0.443 0.000 1.010 304 V CB -0.744 30.663 31.823 -0.694 0.000 0.637 304 V HN 0.638 nan 8.190 nan 0.000 0.444 305 W N -0.135 121.213 121.300 0.080 0.000 2.402 305 W HA -0.119 4.541 4.660 -0.001 0.000 0.286 305 W C 2.509 179.035 176.519 0.011 0.000 1.221 305 W CA 0.994 58.359 57.345 0.034 0.000 1.257 305 W CB -0.308 29.176 29.460 0.039 0.000 1.120 305 W HN 0.203 nan 8.180 nan 0.000 0.551 306 E N 0.982 121.270 120.200 0.146 0.000 2.058 306 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 306 E C 2.326 178.947 176.600 0.035 0.000 0.997 306 E CA 2.353 58.806 56.400 0.090 0.000 0.801 306 E CB -0.535 29.208 29.700 0.072 0.000 0.746 306 E HN 0.118 nan 8.360 nan 0.000 0.450 307 S N -0.187 115.522 115.700 0.015 0.000 2.383 307 S HA -0.078 4.392 4.470 -0.001 0.000 0.227 307 S C 2.216 176.749 174.600 -0.112 0.000 1.026 307 S CA 1.171 59.365 58.200 -0.009 0.000 0.981 307 S CB -0.481 62.791 63.200 0.119 0.000 0.818 307 S HN 0.347 nan 8.310 nan 0.000 0.472 308 A N 2.194 124.995 122.820 -0.032 0.000 1.877 308 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 308 A C 2.265 179.801 177.584 -0.079 0.000 1.186 308 A CA 1.683 53.671 52.037 -0.082 0.000 0.620 308 A CB -0.654 18.247 19.000 -0.164 0.000 0.822 308 A HN 0.614 nan 8.150 nan 0.000 0.443 309 K N -0.227 120.154 120.400 -0.031 0.000 2.148 309 K HA 0.036 4.356 4.320 -0.001 0.000 0.204 309 K C 2.194 178.728 176.600 -0.111 0.000 1.050 309 K CA 1.006 57.274 56.287 -0.032 0.000 0.942 309 K CB -0.294 32.221 32.500 0.025 0.000 0.724 309 K HN 0.438 nan 8.250 nan 0.000 0.446 310 A N 1.766 124.503 122.820 -0.139 0.000 1.933 310 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 310 A C 1.806 179.202 177.584 -0.314 0.000 1.175 310 A CA 1.468 53.406 52.037 -0.164 0.000 0.628 310 A CB -0.447 18.475 19.000 -0.129 0.000 0.814 310 A HN 0.240 nan 8.150 nan 0.000 0.444 311 N N 0.183 118.557 118.700 -0.544 0.000 2.043 311 N HA -0.139 4.601 4.740 -0.001 0.000 0.193 311 N C 1.767 176.816 175.510 -0.770 0.000 1.037 311 N CA 1.801 54.295 53.050 -0.927 0.000 0.851 311 N CB -0.378 37.056 38.487 -1.755 0.000 1.027 311 N HN 0.562 nan 8.380 nan 0.000 0.422 312 I N 0.952 121.121 120.570 -0.667 0.000 2.142 312 I HA -0.252 3.917 4.170 -0.001 0.000 0.240 312 I C 2.696 178.674 176.117 -0.232 0.000 1.078 312 I CA 0.987 61.922 61.300 -0.607 0.000 1.343 312 I CB -0.224 37.520 38.000 -0.427 0.000 1.046 312 I HN 0.089 nan 8.210 nan 0.000 0.405 313 R N 0.374 120.799 120.500 -0.125 0.000 2.091 313 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 313 R C 2.423 178.754 176.300 0.051 0.000 1.136 313 R CA 1.529 57.626 56.100 -0.005 0.000 0.959 313 R CB -0.024 30.273 30.300 -0.005 0.000 0.856 313 R HN 0.184 nan 8.270 nan 0.000 0.437 314 M N -0.778 118.848 119.600 0.042 0.000 2.065 314 M HA -0.218 4.261 4.480 -0.001 0.000 0.259 314 M C 2.081 178.529 176.300 0.247 0.000 1.069 314 M CA 1.612 56.974 55.300 0.105 0.000 1.110 314 M CB -1.199 31.436 32.600 0.058 0.000 1.328 314 M HN 0.187 nan 8.290 nan 0.000 0.405 315 Y N 1.127 121.580 120.300 0.256 0.000 2.128 315 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 315 Y C 2.275 178.351 175.900 0.294 0.000 1.154 315 Y CA 1.787 60.112 58.100 0.375 0.000 1.149 315 Y CB -0.424 38.255 38.460 0.364 0.000 0.976 315 Y HN 0.109 nan 8.280 nan 0.000 0.505 316 L N -0.839 120.667 121.223 0.471 0.000 2.093 316 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 316 L C 2.377 179.380 176.870 0.221 0.000 1.085 316 L CA 1.111 56.168 54.840 0.361 0.000 0.755 316 L CB -0.648 41.590 42.059 0.298 0.000 0.904 316 L HN 0.279 nan 8.230 nan 0.000 0.435 317 L N -0.564 120.759 121.223 0.166 0.000 2.093 317 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 317 L C 2.482 179.429 176.870 0.128 0.000 1.085 317 L CA 1.063 55.975 54.840 0.120 0.000 0.755 317 L CB -0.346 41.761 42.059 0.080 0.000 0.904 317 L HN 0.275 nan 8.230 nan 0.000 0.435 318 L N -0.304 121.002 121.223 0.138 0.000 2.072 318 L HA -0.206 4.133 4.340 -0.001 0.000 0.205 318 L C 2.674 179.653 176.870 0.181 0.000 1.079 318 L CA 1.172 56.123 54.840 0.184 0.000 0.752 318 L CB -0.477 41.679 42.059 0.161 0.000 0.906 318 L HN 0.236 nan 8.230 nan 0.000 0.436 319 K N 0.685 121.147 120.400 0.103 0.000 2.032 319 K HA -0.286 4.033 4.320 -0.001 0.000 0.209 319 K C 2.079 178.765 176.600 0.144 0.000 1.048 319 K CA 2.011 58.360 56.287 0.104 0.000 0.927 319 K CB -0.092 32.519 32.500 0.185 0.000 0.712 319 K HN 0.260 nan 8.250 nan 0.000 0.441 320 E N 0.274 120.568 120.200 0.157 0.000 2.058 320 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 320 E C 2.016 178.721 176.600 0.175 0.000 0.997 320 E CA 1.468 57.957 56.400 0.148 0.000 0.801 320 E CB 0.074 29.854 29.700 0.133 0.000 0.746 320 E HN 0.289 nan 8.360 nan 0.000 0.450 321 R N -0.090 120.543 120.500 0.221 0.000 2.115 321 R HA 0.017 4.356 4.340 -0.001 0.000 0.226 321 R C 2.360 178.918 176.300 0.430 0.000 1.100 321 R CA 0.998 57.279 56.100 0.302 0.000 0.980 321 R CB -0.201 30.228 30.300 0.214 0.000 0.875 321 R HN 0.185 nan 8.270 nan 0.000 0.445 322 A N 1.355 124.409 122.820 0.391 0.000 1.898 322 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 322 A C 1.826 179.521 177.584 0.183 0.000 1.181 322 A CA 1.367 53.516 52.037 0.186 0.000 0.620 322 A CB -0.202 18.767 19.000 -0.051 0.000 0.819 322 A HN 0.171 nan 8.150 nan 0.000 0.442 323 K N -0.331 120.151 120.400 0.136 0.000 2.025 323 K HA 0.006 4.325 4.320 -0.001 0.000 0.207 323 K C 2.312 178.950 176.600 0.064 0.000 1.049 323 K CA 1.084 57.421 56.287 0.084 0.000 0.933 323 K CB -0.321 32.224 32.500 0.076 0.000 0.714 323 K HN 0.414 nan 8.250 nan 0.000 0.438 324 A N 1.051 123.928 122.820 0.095 0.000 1.940 324 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 324 A C 1.991 179.479 177.584 -0.159 0.000 1.176 324 A CA 1.284 53.356 52.037 0.058 0.000 0.631 324 A CB -0.712 18.406 19.000 0.196 0.000 0.814 324 A HN 0.390 nan 8.150 nan 0.000 0.446 325 F N 0.825 120.540 119.950 -0.392 0.000 2.069 325 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 325 F C 2.312 177.963 175.800 -0.248 0.000 1.113 325 F CA 1.999 59.658 58.000 -0.569 0.000 1.214 325 F CB -0.226 38.680 39.000 -0.157 0.000 0.978 325 F HN 0.059 nan 8.300 nan 0.000 0.474 326 R N 0.706 120.994 120.500 -0.354 0.000 2.115 326 R HA 0.006 4.345 4.340 -0.001 0.000 0.230 326 R C 2.265 178.422 176.300 -0.239 0.000 1.111 326 R CA 1.151 57.029 56.100 -0.370 0.000 0.976 326 R CB -1.648 28.560 30.300 -0.152 0.000 0.870 326 R HN 0.444 nan 8.270 nan 0.000 0.445 327 A N 1.053 123.785 122.820 -0.147 0.000 2.167 327 A HA -0.065 4.255 4.320 -0.001 0.000 0.214 327 A C 0.509 178.051 177.584 -0.069 0.000 1.151 327 A CA 0.049 52.039 52.037 -0.079 0.000 0.735 327 A CB -0.194 18.791 19.000 -0.024 0.000 0.802 327 A HN 0.108 nan 8.150 nan 0.000 0.467 328 D N -0.137 120.203 120.400 -0.100 0.000 2.383 328 D HA 0.203 4.843 4.640 -0.001 0.000 0.252 328 D C -1.634 174.644 176.300 -0.036 0.000 1.166 328 D CA -2.146 51.843 54.000 -0.018 0.000 0.879 328 D CB 1.245 42.087 40.800 0.070 0.000 1.164 328 D HN 0.002 nan 8.370 nan 0.000 0.462 329 P HA -0.103 nan 4.420 nan 0.000 0.217 329 P C 0.827 178.131 177.300 0.005 0.000 1.150 329 P CA 1.055 64.153 63.100 -0.003 0.000 0.832 329 P CB 0.304 32.010 31.700 0.010 0.000 0.787 330 E N -0.603 119.617 120.200 0.035 0.000 2.152 330 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 330 E C 1.961 178.588 176.600 0.045 0.000 0.983 330 E CA 0.765 57.194 56.400 0.049 0.000 0.818 330 E CB -0.377 29.371 29.700 0.079 0.000 0.758 330 E HN 0.064 nan 8.360 nan 0.000 0.467 331 V N 1.515 121.439 119.914 0.017 0.000 2.358 331 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 331 V C 2.340 178.376 176.094 -0.098 0.000 1.047 331 V CA 1.429 63.692 62.300 -0.061 0.000 1.035 331 V CB -0.389 31.240 31.823 -0.323 0.000 0.658 331 V HN 0.208 nan 8.190 nan 0.000 0.452 332 Q N -0.026 119.711 119.800 -0.105 0.000 2.096 332 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 332 Q C 2.240 178.224 176.000 -0.027 0.000 0.982 332 Q CA 2.088 57.844 55.803 -0.078 0.000 0.850 332 Q CB -0.406 28.291 28.738 -0.068 0.000 0.901 332 Q HN 0.806 nan 8.270 nan 0.000 0.422 333 E N -0.186 120.010 120.200 -0.007 0.000 2.106 333 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 333 E C 1.769 178.386 176.600 0.028 0.000 0.984 333 E CA 0.883 57.289 56.400 0.011 0.000 0.806 333 E CB 0.069 29.778 29.700 0.016 0.000 0.750 333 E HN 0.280 nan 8.360 nan 0.000 0.458 334 A N 1.059 123.905 122.820 0.043 0.000 1.897 334 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 334 A C 2.187 179.828 177.584 0.095 0.000 1.181 334 A CA 0.737 52.822 52.037 0.080 0.000 0.620 334 A CB -0.568 18.502 19.000 0.115 0.000 0.821 334 A HN 0.294 nan 8.150 nan 0.000 0.443 335 L N -0.609 120.653 121.223 0.065 0.000 2.042 335 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 335 L C 3.104 180.024 176.870 0.082 0.000 1.076 335 L CA 1.174 56.059 54.840 0.076 0.000 0.749 335 L CB -0.518 41.546 42.059 0.008 0.000 0.893 335 L HN 0.458 nan 8.230 nan 0.000 0.432 336 A N -0.116 122.734 122.820 0.049 0.000 1.877 336 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 336 A C 2.498 180.112 177.584 0.049 0.000 1.186 336 A CA 1.708 53.770 52.037 0.042 0.000 0.620 336 A CB -0.781 18.231 19.000 0.020 0.000 0.822 336 A HN 0.400 nan 8.150 nan 0.000 0.443 337 A N -0.859 121.986 122.820 0.042 0.000 2.019 337 A HA -0.014 4.306 4.320 -0.001 0.000 0.219 337 A C 2.260 179.867 177.584 0.038 0.000 1.164 337 A CA 1.890 53.938 52.037 0.018 0.000 0.644 337 A CB -0.568 18.437 19.000 0.009 0.000 0.805 337 A HN 0.426 nan 8.150 nan 0.000 0.449 338 S N -0.988 114.787 115.700 0.124 0.000 2.528 338 S HA 0.082 4.551 4.470 -0.001 0.000 0.219 338 S C 0.526 175.333 174.600 0.344 0.000 0.985 338 S CA 0.484 58.833 58.200 0.248 0.000 0.914 338 S CB -0.085 63.383 63.200 0.447 0.000 0.776 338 S HN 0.609 nan 8.310 nan 0.000 0.526 339 K N -0.038 120.489 120.400 0.213 0.000 3.129 339 K HA -0.153 4.167 4.320 -0.001 0.000 0.273 339 K C 0.742 177.457 176.600 0.192 0.000 1.123 339 K CA 0.364 56.765 56.287 0.189 0.000 0.800 339 K CB -2.302 30.340 32.500 0.237 0.000 1.238 339 K HN 0.192 nan 8.250 nan 0.000 0.492 340 V N -0.100 119.924 119.914 0.183 0.000 2.282 340 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 340 V C 2.490 178.633 176.094 0.082 0.000 1.057 340 V CA 2.527 64.906 62.300 0.131 0.000 1.032 340 V CB -0.512 31.381 31.823 0.116 0.000 0.645 340 V HN 0.663 nan 8.190 nan 0.000 0.447 341 A N -0.914 121.947 122.820 0.068 0.000 2.119 341 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 341 A C 2.199 179.813 177.584 0.049 0.000 1.153 341 A CA 1.326 53.391 52.037 0.046 0.000 0.692 341 A CB -0.474 18.545 19.000 0.032 0.000 0.799 341 A HN 0.635 nan 8.150 nan 0.000 0.458 342 E N -0.614 119.626 120.200 0.066 0.000 2.338 342 E HA -0.133 4.217 4.350 -0.001 0.000 0.197 342 E C 1.605 178.241 176.600 0.060 0.000 1.007 342 E CA 0.566 57.005 56.400 0.065 0.000 0.849 342 E CB -0.105 29.646 29.700 0.085 0.000 0.774 342 E HN 0.483 nan 8.360 nan 0.000 0.506 343 L N 0.903 122.160 121.223 0.058 0.000 2.291 343 L HA -0.074 4.265 4.340 -0.001 0.000 0.214 343 L C 1.564 178.449 176.870 0.026 0.000 1.120 343 L CA 1.560 56.423 54.840 0.038 0.000 0.799 343 L CB 0.049 42.121 42.059 0.023 0.000 0.925 343 L HN -0.066 nan 8.230 nan 0.000 0.446 344 K N -1.393 119.025 120.400 0.030 0.000 2.366 344 K HA 0.062 4.382 4.320 -0.001 0.000 0.198 344 K C 0.462 177.080 176.600 0.030 0.000 1.044 344 K CA 0.401 56.705 56.287 0.028 0.000 0.973 344 K CB -0.162 32.354 32.500 0.027 0.000 0.767 344 K HN 0.213 nan 8.250 nan 0.000 0.475 345 T N 3.435 118.007 114.554 0.030 0.000 2.832 345 T HA 0.179 4.529 4.350 -0.001 0.000 0.296 345 T C -2.384 172.332 174.700 0.028 0.000 0.968 345 T CA -1.396 60.721 62.100 0.028 0.000 1.107 345 T CB 1.003 69.888 68.868 0.029 0.000 0.916 345 T HN -0.078 nan 8.240 nan 0.000 0.517 346 P HA 0.082 nan 4.420 nan 0.000 0.266 346 P C 0.980 178.293 177.300 0.022 0.000 1.193 346 P CA -0.001 63.113 63.100 0.024 0.000 0.770 346 P CB 0.370 32.084 31.700 0.022 0.000 0.836 347 T N 1.169 115.734 114.554 0.020 0.000 2.746 347 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 347 T C 0.849 175.556 174.700 0.012 0.000 1.039 347 T CA 1.065 63.174 62.100 0.015 0.000 1.142 347 T CB -0.337 68.538 68.868 0.011 0.000 0.866 347 T HN 0.229 nan 8.240 nan 0.000 0.444 348 L N 1.915 123.146 121.223 0.012 0.000 2.325 348 L HA 0.370 4.710 4.340 -0.001 0.000 0.279 348 L C 0.343 177.217 176.870 0.007 0.000 1.054 348 L CA -1.024 53.821 54.840 0.008 0.000 0.804 348 L CB 0.600 42.663 42.059 0.008 0.000 1.200 348 L HN 0.039 nan 8.230 nan 0.000 0.436 349 N N 2.015 120.717 118.700 0.004 0.000 2.482 349 N HA 0.182 4.922 4.740 -0.001 0.000 0.260 349 N C -2.364 173.146 175.510 -0.001 0.000 1.236 349 N CA -1.144 51.908 53.050 0.003 0.000 0.938 349 N CB 0.319 38.806 38.487 0.001 0.000 1.128 349 N HN 0.287 nan 8.380 nan 0.000 0.448 350 P HA 0.044 nan 4.420 nan 0.000 0.262 350 P C 0.797 178.091 177.300 -0.009 0.000 1.182 350 P CA 0.620 63.718 63.100 -0.003 0.000 0.761 350 P CB 0.249 31.949 31.700 -0.001 0.000 0.795 351 G N 1.557 110.348 108.800 -0.014 0.000 2.179 351 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 351 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 351 G C 0.202 175.081 174.900 -0.035 0.000 0.977 351 G CA -0.122 44.964 45.100 -0.023 0.000 0.641 351 G HN 0.599 nan 8.290 nan 0.000 0.533 352 E N 0.496 120.677 120.200 -0.031 0.000 2.331 352 E HA 0.542 4.892 4.350 -0.001 0.000 0.272 352 E C 0.839 177.405 176.600 -0.057 0.000 1.036 352 E CA 0.312 56.687 56.400 -0.043 0.000 0.864 352 E CB 0.683 30.368 29.700 -0.024 0.000 1.035 352 E HN 0.427 nan 8.360 nan 0.000 0.408 353 G N 1.374 110.111 108.800 -0.104 0.000 3.105 353 G HA2 0.125 4.084 3.960 -0.001 0.000 0.277 353 G HA3 0.125 4.084 3.960 -0.001 0.000 0.277 353 G C -0.027 174.780 174.900 -0.156 0.000 1.375 353 G CA -0.338 44.676 45.100 -0.142 0.000 0.962 353 G HN 0.709 nan 8.290 nan 0.000 0.541 354 Y N -1.125 119.166 120.300 -0.015 0.000 2.256 354 Y HA 0.100 4.649 4.550 -0.001 0.000 0.288 354 Y C 2.587 178.474 175.900 -0.022 0.000 1.155 354 Y CA 1.508 59.595 58.100 -0.023 0.000 1.203 354 Y CB -0.943 37.501 38.460 -0.027 0.000 0.980 354 Y HN 0.368 nan 8.280 nan 0.000 0.530 355 A N 0.918 123.444 122.820 -0.489 0.000 1.877 355 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 355 A C 1.971 179.504 177.584 -0.086 0.000 1.186 355 A CA 1.923 53.833 52.037 -0.210 0.000 0.620 355 A CB -0.693 18.117 19.000 -0.316 0.000 0.822 355 A HN 0.502 nan 8.150 nan 0.000 0.443 356 E N -0.541 119.593 120.200 -0.110 0.000 2.106 356 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 356 E C 1.850 178.438 176.600 -0.021 0.000 0.984 356 E CA 0.902 57.270 56.400 -0.054 0.000 0.806 356 E CB -0.340 29.325 29.700 -0.059 0.000 0.750 356 E HN 0.473 nan 8.360 nan 0.000 0.458 357 L N 0.313 121.529 121.223 -0.011 0.000 2.046 357 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 357 L C 1.873 178.754 176.870 0.019 0.000 1.077 357 L CA 1.502 56.348 54.840 0.010 0.000 0.747 357 L CB -0.290 41.781 42.059 0.021 0.000 0.896 357 L HN 0.162 nan 8.230 nan 0.000 0.432 358 L N -0.798 120.444 121.223 0.031 0.000 2.131 358 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 358 L C 2.439 179.326 176.870 0.029 0.000 1.092 358 L CA 1.077 55.934 54.840 0.028 0.000 0.759 358 L CB -0.670 41.424 42.059 0.059 0.000 0.903 358 L HN 0.378 nan 8.230 nan 0.000 0.435 359 A N -1.517 121.318 122.820 0.024 0.000 2.167 359 A HA -0.115 4.205 4.320 -0.001 0.000 0.214 359 A C 0.861 178.465 177.584 0.032 0.000 1.151 359 A CA 0.335 52.387 52.037 0.024 0.000 0.735 359 A CB -0.285 18.721 19.000 0.010 0.000 0.802 359 A HN 0.254 nan 8.150 nan 0.000 0.467 360 D N 0.195 120.616 120.400 0.035 0.000 2.402 360 D HA 0.186 4.826 4.640 -0.001 0.000 0.235 360 D C 1.178 177.521 176.300 0.072 0.000 1.226 360 D CA -0.146 53.880 54.000 0.044 0.000 0.918 360 D CB 0.180 40.999 40.800 0.032 0.000 1.043 360 D HN 0.260 nan 8.370 nan 0.000 0.506 361 R N 1.252 121.797 120.500 0.076 0.000 2.152 361 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 361 R C 2.061 178.430 176.300 0.115 0.000 1.117 361 R CA 1.331 57.491 56.100 0.101 0.000 0.981 361 R CB -0.086 30.261 30.300 0.077 0.000 0.870 361 R HN 0.439 nan 8.270 nan 0.000 0.451 362 S N 0.199 115.958 115.700 0.097 0.000 2.474 362 S HA -0.031 4.438 4.470 -0.001 0.000 0.235 362 S C 1.888 176.571 174.600 0.139 0.000 0.997 362 S CA 0.896 59.168 58.200 0.121 0.000 0.949 362 S CB 0.172 63.430 63.200 0.097 0.000 0.766 362 S HN 0.335 nan 8.310 nan 0.000 0.517 363 A N -1.006 121.865 122.820 0.085 0.000 2.251 363 A HA 0.557 4.877 4.320 -0.001 0.000 0.209 363 A C 1.216 178.864 177.584 0.107 0.000 1.187 363 A CA 0.200 52.232 52.037 -0.010 0.000 0.823 363 A CB -0.315 18.687 19.000 0.003 0.000 0.846 363 A HN 0.635 nan 8.150 nan 0.000 0.486 364 F N -1.664 118.295 119.950 0.015 0.000 1.819 364 F HA 0.184 4.710 4.527 -0.001 0.000 0.232 364 F C 1.386 177.246 175.800 0.100 0.000 1.257 364 F CA 0.538 58.567 58.000 0.048 0.000 1.283 364 F CB -0.338 38.670 39.000 0.013 0.000 1.979 364 F HN 0.044 nan 8.300 nan 0.000 0.161 365 E N 0.823 121.135 120.200 0.186 0.000 2.086 365 E HA -0.189 4.161 4.350 -0.001 0.000 0.200 365 E C 0.563 177.161 176.600 -0.003 0.000 1.012 365 E CA 2.047 58.481 56.400 0.056 0.000 0.812 365 E CB -0.221 29.558 29.700 0.132 0.000 0.743 365 E HN 0.356 nan 8.360 nan 0.000 0.453 366 D N -1.118 119.314 120.400 0.053 0.000 2.463 366 D HA 0.013 4.653 4.640 -0.001 0.000 0.224 366 D C -0.748 175.597 176.300 0.074 0.000 1.174 366 D CA -0.201 53.822 54.000 0.039 0.000 0.829 366 D CB -0.138 40.690 40.800 0.046 0.000 0.993 366 D HN 0.133 nan 8.370 nan 0.000 0.497 367 Y N 1.752 122.006 120.300 -0.077 0.000 2.336 367 Y HA 0.206 4.756 4.550 -0.001 0.000 0.335 367 Y C 0.121 175.972 175.900 -0.081 0.000 1.046 367 Y CA -0.821 57.242 58.100 -0.062 0.000 1.198 367 Y CB 0.894 39.326 38.460 -0.047 0.000 1.182 367 Y HN -0.266 nan 8.280 nan 0.000 0.502 368 D N 5.285 125.366 120.400 -0.531 0.000 2.522 368 D HA 0.250 4.890 4.640 -0.001 0.000 0.218 368 D C 0.801 176.736 176.300 -0.610 0.000 1.149 368 D CA 0.406 54.147 54.000 -0.432 0.000 0.981 368 D CB 0.481 41.105 40.800 -0.294 0.000 1.041 368 D HN 0.779 nan 8.370 nan 0.000 0.518 369 A N 3.143 125.703 122.820 -0.434 0.000 1.940 369 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 369 A C 1.759 179.249 177.584 -0.156 0.000 1.176 369 A CA 1.243 53.139 52.037 -0.236 0.000 0.631 369 A CB -0.052 18.956 19.000 0.013 0.000 0.814 369 A HN 0.404 nan 8.150 nan 0.000 0.446 370 D N 0.167 120.484 120.400 -0.140 0.000 2.117 370 D HA -0.033 4.607 4.640 -0.001 0.000 0.197 370 D C 2.202 178.438 176.300 -0.107 0.000 0.987 370 D CA 1.528 55.471 54.000 -0.095 0.000 0.829 370 D CB -0.476 40.278 40.800 -0.077 0.000 0.961 370 D HN 0.439 nan 8.370 nan 0.000 0.460 371 A N 0.614 123.345 122.820 -0.149 0.000 1.898 371 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 371 A C 2.497 179.999 177.584 -0.136 0.000 1.181 371 A CA 1.092 53.048 52.037 -0.135 0.000 0.620 371 A CB -0.671 18.241 19.000 -0.145 0.000 0.819 371 A HN 0.139 nan 8.150 nan 0.000 0.442 372 V N 0.058 119.867 119.914 -0.176 0.000 2.343 372 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 372 V C 2.771 178.825 176.094 -0.067 0.000 1.051 372 V CA 1.856 64.084 62.300 -0.121 0.000 1.036 372 V CB -1.516 30.250 31.823 -0.094 0.000 0.654 372 V HN 0.596 nan 8.190 nan 0.000 0.451 373 G N -0.496 108.281 108.800 -0.038 0.000 2.498 373 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.219 373 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.219 373 G C 1.571 176.461 174.900 -0.016 0.000 1.119 373 G CA 0.914 46.017 45.100 0.005 0.000 0.766 373 G HN 0.624 nan 8.290 nan 0.000 0.552 374 A N -0.098 122.692 122.820 -0.051 0.000 2.072 374 A HA 0.275 4.594 4.320 -0.001 0.000 0.216 374 A C 1.292 178.826 177.584 -0.083 0.000 1.156 374 A CA 0.295 52.298 52.037 -0.055 0.000 0.701 374 A CB 0.069 19.033 19.000 -0.059 0.000 0.816 374 A HN 0.339 nan 8.150 nan 0.000 0.458 375 K N 0.759 121.081 120.400 -0.131 0.000 2.276 375 K HA 0.418 4.738 4.320 -0.001 0.000 0.283 375 K C 0.475 176.908 176.600 -0.278 0.000 1.044 375 K CA 0.056 56.221 56.287 -0.203 0.000 0.944 375 K CB 1.069 33.410 32.500 -0.265 0.000 1.012 375 K HN 0.262 nan 8.250 nan 0.000 0.472 376 G N 1.138 109.798 108.800 -0.233 0.000 2.507 376 G HA2 0.222 4.181 3.960 -0.001 0.000 0.271 376 G HA3 0.222 4.181 3.960 -0.001 0.000 0.271 376 G C -0.216 174.455 174.900 -0.383 0.000 1.189 376 G CA -0.553 44.425 45.100 -0.202 0.000 0.859 376 G HN 0.574 nan 8.290 nan 0.000 0.542 377 F N 0.106 119.815 119.950 -0.401 0.000 2.749 377 F HA 0.263 4.789 4.527 -0.001 0.000 0.300 377 F C 2.102 177.533 175.800 -0.615 0.000 1.103 377 F CA 0.505 58.079 58.000 -0.709 0.000 1.342 377 F CB 0.593 38.697 39.000 -1.493 0.000 1.098 377 F HN 0.703 nan 8.300 nan 0.000 0.586 378 G N 0.154 108.838 108.800 -0.194 0.000 2.198 378 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 378 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 378 G C 0.786 175.752 174.900 0.110 0.000 1.025 378 G CA 0.425 45.505 45.100 -0.033 0.000 0.769 378 G HN 0.255 nan 8.290 nan 0.000 0.507 379 F N 0.067 120.099 119.950 0.136 0.000 2.186 379 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 379 F C 2.772 178.622 175.800 0.084 0.000 1.090 379 F CA 1.103 59.165 58.000 0.104 0.000 1.307 379 F CB -1.019 38.028 39.000 0.077 0.000 1.019 379 F HN 0.185 nan 8.300 nan 0.000 0.489 380 V N 0.442 120.505 119.914 0.248 0.000 2.287 380 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 380 V C 2.489 178.665 176.094 0.138 0.000 1.053 380 V CA 2.220 64.615 62.300 0.158 0.000 1.027 380 V CB -0.830 31.060 31.823 0.112 0.000 0.646 380 V HN 0.276 nan 8.190 nan 0.000 0.447 381 K N -0.018 120.461 120.400 0.130 0.000 2.063 381 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 381 K C 2.180 178.874 176.600 0.157 0.000 1.048 381 K CA 1.930 58.288 56.287 0.119 0.000 0.928 381 K CB -0.321 32.237 32.500 0.097 0.000 0.713 381 K HN 0.338 nan 8.250 nan 0.000 0.442 382 L N 1.896 123.238 121.223 0.200 0.000 2.012 382 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 382 L C 1.913 178.926 176.870 0.238 0.000 1.073 382 L CA 2.098 57.088 54.840 0.251 0.000 0.748 382 L CB -0.975 41.260 42.059 0.294 0.000 0.891 382 L HN 0.302 nan 8.230 nan 0.000 0.431 383 N N -1.009 117.798 118.700 0.178 0.000 2.120 383 N HA -0.259 4.481 4.740 -0.001 0.000 0.188 383 N C 1.941 177.508 175.510 0.094 0.000 1.024 383 N CA 1.419 54.538 53.050 0.115 0.000 0.852 383 N CB -0.216 38.324 38.487 0.088 0.000 1.003 383 N HN 0.472 nan 8.380 nan 0.000 0.424 384 Q N 0.322 120.180 119.800 0.097 0.000 2.096 384 Q HA -0.027 4.313 4.340 -0.001 0.000 0.204 384 Q C 1.928 177.983 176.000 0.091 0.000 0.982 384 Q CA 1.431 57.276 55.803 0.071 0.000 0.850 384 Q CB -0.400 28.376 28.738 0.064 0.000 0.901 384 Q HN 0.511 nan 8.270 nan 0.000 0.422 385 L N -0.505 120.816 121.223 0.164 0.000 2.056 385 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 385 L C 2.378 179.442 176.870 0.323 0.000 1.078 385 L CA 0.959 55.954 54.840 0.258 0.000 0.749 385 L CB -0.771 41.491 42.059 0.339 0.000 0.901 385 L HN 0.325 nan 8.230 nan 0.000 0.433 386 A N 0.581 123.524 122.820 0.205 0.000 1.865 386 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 386 A C 2.193 179.717 177.584 -0.100 0.000 1.191 386 A CA 1.792 53.769 52.037 -0.101 0.000 0.623 386 A CB -0.746 18.132 19.000 -0.203 0.000 0.826 386 A HN 0.361 nan 8.150 nan 0.000 0.444 387 I N -0.479 120.040 120.570 -0.085 0.000 2.226 387 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 387 I C 2.461 178.486 176.117 -0.154 0.000 1.100 387 I CA 1.639 62.841 61.300 -0.163 0.000 1.374 387 I CB -0.611 37.338 38.000 -0.085 0.000 1.057 387 I HN 0.449 nan 8.210 nan 0.000 0.413 388 E N -0.113 120.041 120.200 -0.077 0.000 2.153 388 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 388 E C 2.121 178.621 176.600 -0.167 0.000 0.988 388 E CA 0.906 57.241 56.400 -0.108 0.000 0.811 388 E CB -0.150 29.500 29.700 -0.083 0.000 0.746 388 E HN 0.591 nan 8.360 nan 0.000 0.466 389 H N 0.243 119.274 119.070 -0.065 0.000 2.357 389 H HA -0.091 4.465 4.556 -0.001 0.000 0.301 389 H C 2.322 177.523 175.328 -0.212 0.000 1.082 389 H CA 1.033 57.057 56.048 -0.041 0.000 1.342 389 H CB -0.037 29.803 29.762 0.130 0.000 1.389 389 H HN 0.126 nan 8.280 nan 0.000 0.511 390 L N 1.073 122.064 121.223 -0.387 0.000 2.083 390 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 390 L C 2.034 178.737 176.870 -0.278 0.000 1.083 390 L CA 1.310 55.803 54.840 -0.578 0.000 0.752 390 L CB -0.545 40.957 42.059 -0.929 0.000 0.899 390 L HN 0.138 nan 8.230 nan 0.000 0.433 391 L N -0.277 120.823 121.223 -0.206 0.000 2.610 391 L HA 0.157 4.497 4.340 -0.001 0.000 0.232 391 L C 1.480 178.291 176.870 -0.099 0.000 1.149 391 L CA 0.560 55.319 54.840 -0.135 0.000 0.872 391 L CB -1.180 40.811 42.059 -0.113 0.000 0.992 391 L HN 0.581 nan 8.230 nan 0.000 0.447 392 G N 0.375 109.118 108.800 -0.094 0.000 2.198 392 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.260 392 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.260 392 G C 0.805 175.661 174.900 -0.074 0.000 1.025 392 G CA 0.408 45.474 45.100 -0.058 0.000 0.769 392 G HN 0.498 nan 8.290 nan 0.000 0.507 393 A N -0.877 121.879 122.820 -0.106 0.000 2.275 393 A HA 0.580 4.899 4.320 -0.001 0.000 0.212 393 A C 1.441 178.954 177.584 -0.119 0.000 1.201 393 A CA 1.224 53.203 52.037 -0.096 0.000 0.843 393 A CB 0.158 19.105 19.000 -0.088 0.000 0.873 393 A HN 0.674 nan 8.150 nan 0.000 0.492 394 R N 0.000 120.388 120.500 -0.187 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 394 R CA 0.000 55.967 56.100 -0.222 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