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 3e82_1_D DATA FIRST_RESID 15 DATA SEQUENCE TINIALIGYG FVGKTFHAPL IRSVPGLNLA FVASRDEEKV KRDLPDVTVI DATA SEQUENCE ASPEAAVQHP DVDLVVIASP NATHAPLARL ALNAGKHVVV DKPFTLDXQE DATA SEQUENCE ARELIALAEE KQRLLSVFHN RRWDSDYLGI RQVIEQGTLG AVKHFESHFD DATA SEQUENCE RFRPEVRVRW REXXXXGSGL WFDLGPHLID QALQLFGLPQ SVQGNIATLR DATA SEQUENCE DGAEINDWAH VVLNYPAHKV ILHCSXLVAG GSSRFTVHGD KGSVIKARAD DATA SEQUENCE QQESQLLAGV VPGSADWGQD DDPLVIYDAS LQAHAQATPQ GDQRQYYXLI DATA SEQUENCE RDALKGQIAN PVPPVEALAV XAVLEAAVRS AESGXVQTLD LSDDERNTLR DATA SEQUENCE EGHH 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.709 174.700 0.014 0.000 1.109 15 T CA 0.000 62.101 62.100 0.002 0.000 1.349 15 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 16 I N 3.444 124.022 120.570 0.012 0.000 2.322 16 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 16 I C 0.113 176.251 176.117 0.034 0.000 1.060 16 I CA -0.602 60.715 61.300 0.028 0.000 1.309 16 I CB 0.458 38.471 38.000 0.021 0.000 1.415 16 I HN 0.437 nan 8.210 nan 0.000 0.492 17 N N 7.338 126.073 118.700 0.058 0.000 2.430 17 N HA 0.466 5.206 4.740 -0.000 0.000 0.265 17 N C -0.551 175.016 175.510 0.096 0.000 1.100 17 N CA -0.073 53.023 53.050 0.077 0.000 0.961 17 N CB 0.993 39.553 38.487 0.121 0.000 1.075 17 N HN 0.417 nan 8.380 nan 0.000 0.478 18 I N 0.712 121.329 120.570 0.079 0.000 2.607 18 I HA 0.605 4.775 4.170 -0.000 0.000 0.305 18 I C -0.027 176.162 176.117 0.120 0.000 0.995 18 I CA -1.143 60.203 61.300 0.076 0.000 1.148 18 I CB 1.759 39.773 38.000 0.023 0.000 1.323 18 I HN 0.395 nan 8.210 nan 0.000 0.461 19 A N 5.650 128.523 122.820 0.088 0.000 2.363 19 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 19 A C -1.045 176.562 177.584 0.039 0.000 1.237 19 A CA -0.448 51.646 52.037 0.096 0.000 0.773 19 A CB 0.796 19.806 19.000 0.015 0.000 1.153 19 A HN 0.560 nan 8.150 nan 0.000 0.473 20 L N 4.804 126.052 121.223 0.043 0.000 2.315 20 L HA 0.421 4.761 4.340 -0.000 0.000 0.283 20 L C -0.587 176.310 176.870 0.046 0.000 1.089 20 L CA -0.231 54.621 54.840 0.019 0.000 0.833 20 L CB 0.303 42.395 42.059 0.054 0.000 1.170 20 L HN 0.528 nan 8.230 nan 0.000 0.442 21 I N 6.037 126.620 120.570 0.022 0.000 2.301 21 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 21 I C 0.838 177.003 176.117 0.079 0.000 1.046 21 I CA -0.303 61.025 61.300 0.046 0.000 1.282 21 I CB -0.204 37.813 38.000 0.028 0.000 1.409 21 I HN 0.770 nan 8.210 nan 0.000 0.484 22 G N 5.737 114.605 108.800 0.113 0.000 3.019 22 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.686 22 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.686 22 G C -1.058 173.971 174.900 0.214 0.000 1.056 22 G CA -0.704 44.484 45.100 0.146 0.000 0.774 22 G HN 0.633 nan 8.290 nan 0.000 0.583 23 Y N 3.098 123.435 120.300 0.062 0.000 2.685 23 Y HA 0.520 5.070 4.550 0.000 0.000 0.339 23 Y C 1.322 177.267 175.900 0.075 0.000 0.961 23 Y CA 0.235 58.369 58.100 0.057 0.000 1.330 23 Y CB -0.010 38.472 38.460 0.037 0.000 1.269 23 Y HN 0.915 nan 8.280 nan 0.000 0.566 24 G N -0.140 108.686 108.800 0.042 0.000 2.485 24 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.260 24 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.260 24 G C 0.717 175.616 174.900 -0.001 0.000 1.459 24 G CA -0.147 44.988 45.100 0.058 0.000 1.060 24 G HN 0.405 nan 8.290 nan 0.000 0.546 25 F N -0.372 119.566 119.950 -0.020 0.000 2.126 25 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 25 F C 2.670 178.493 175.800 0.039 0.000 1.096 25 F CA 1.942 59.938 58.000 -0.006 0.000 1.255 25 F CB -0.259 38.769 39.000 0.048 0.000 0.997 25 F HN -0.013 nan 8.300 nan 0.000 0.479 26 V N 0.113 120.073 119.914 0.077 0.000 2.323 26 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 26 V C 2.783 178.850 176.094 -0.045 0.000 1.041 26 V CA 1.816 64.149 62.300 0.055 0.000 1.025 26 V CB -1.676 30.220 31.823 0.121 0.000 0.656 26 V HN 0.499 nan 8.190 nan 0.000 0.451 27 G N -0.080 108.721 108.800 0.003 0.000 2.440 27 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 27 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 27 G C 1.652 176.410 174.900 -0.236 0.000 1.154 27 G CA 1.233 46.348 45.100 0.024 0.000 0.767 27 G HN 0.524 nan 8.290 nan 0.000 0.552 28 K N -0.361 119.670 120.400 -0.615 0.000 2.044 28 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 28 K C 2.481 178.810 176.600 -0.451 0.000 1.049 28 K CA 1.557 57.342 56.287 -0.836 0.000 0.945 28 K CB -0.266 31.607 32.500 -1.044 0.000 0.724 28 K HN 0.228 nan 8.250 nan 0.000 0.440 29 T N 0.262 114.497 114.554 -0.533 0.000 2.770 29 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 29 T C 1.356 175.668 174.700 -0.646 0.000 1.039 29 T CA 1.331 63.026 62.100 -0.674 0.000 1.142 29 T CB -0.162 67.993 68.868 -1.188 0.000 0.868 29 T HN 0.134 nan 8.240 nan 0.000 0.435 30 F N 0.004 119.758 119.950 -0.327 0.000 2.389 30 F HA 0.233 4.760 4.527 -0.000 0.000 0.275 30 F C 2.659 178.338 175.800 -0.202 0.000 1.009 30 F CA 0.318 58.187 58.000 -0.220 0.000 1.187 30 F CB -0.620 38.244 39.000 -0.227 0.000 1.139 30 F HN 0.043 nan 8.300 nan 0.000 0.613 31 H N 0.578 119.687 119.070 0.064 0.000 2.265 31 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 31 H C 2.289 177.542 175.328 -0.125 0.000 1.084 31 H CA 1.709 57.717 56.048 -0.066 0.000 1.261 31 H CB -1.086 28.605 29.762 -0.119 0.000 1.360 31 H HN 0.289 nan 8.280 nan 0.000 0.487 32 A N 1.484 124.334 122.820 0.050 0.000 1.859 32 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 32 A C 0.042 177.583 177.584 -0.072 0.000 1.198 32 A CA 2.054 54.097 52.037 0.010 0.000 0.629 32 A CB -1.530 17.546 19.000 0.126 0.000 0.830 32 A HN 0.351 nan 8.150 nan 0.000 0.446 33 P HA -0.136 nan 4.420 nan 0.000 0.215 33 P C 1.512 178.709 177.300 -0.171 0.000 1.153 33 P CA 0.953 63.967 63.100 -0.144 0.000 0.853 33 P CB -0.141 31.451 31.700 -0.179 0.000 0.788 34 L N -1.445 119.708 121.223 -0.117 0.000 2.027 34 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 34 L C 2.478 179.222 176.870 -0.210 0.000 1.074 34 L CA 1.424 56.213 54.840 -0.085 0.000 0.745 34 L CB -0.889 41.274 42.059 0.174 0.000 0.898 34 L HN -0.086 nan 8.230 nan 0.000 0.433 35 I N -0.434 119.908 120.570 -0.380 0.000 2.163 35 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 35 I C 2.758 178.728 176.117 -0.244 0.000 1.085 35 I CA 1.270 62.291 61.300 -0.465 0.000 1.347 35 I CB -0.360 37.356 38.000 -0.472 0.000 1.044 35 I HN 0.251 nan 8.210 nan 0.000 0.408 36 R N 0.495 120.883 120.500 -0.187 0.000 2.152 36 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 36 R C 2.255 178.473 176.300 -0.136 0.000 1.117 36 R CA 1.676 57.690 56.100 -0.142 0.000 0.981 36 R CB -0.644 29.582 30.300 -0.123 0.000 0.870 36 R HN 0.490 nan 8.270 nan 0.000 0.451 37 S N -0.272 115.333 115.700 -0.158 0.000 2.593 37 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 37 S C 0.728 175.262 174.600 -0.111 0.000 0.966 37 S CA -0.352 57.756 58.200 -0.153 0.000 0.914 37 S CB 0.289 63.355 63.200 -0.224 0.000 0.776 37 S HN -0.091 nan 8.310 nan 0.000 0.523 38 V N 3.687 123.541 119.914 -0.100 0.000 2.347 38 V HA 0.433 4.553 4.120 -0.000 0.000 0.280 38 V C -2.463 173.598 176.094 -0.055 0.000 1.021 38 V CA -2.068 60.196 62.300 -0.061 0.000 0.847 38 V CB 0.999 32.803 31.823 -0.032 0.000 0.990 38 V HN 0.201 nan 8.190 nan 0.000 0.444 39 P HA 0.325 nan 4.420 nan 0.000 0.269 39 P C 1.018 178.300 177.300 -0.029 0.000 1.209 39 P CA 1.095 64.173 63.100 -0.037 0.000 0.776 39 P CB 0.856 32.539 31.700 -0.029 0.000 0.876 40 G N 1.103 109.886 108.800 -0.029 0.000 2.258 40 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 40 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 40 G C -0.176 174.711 174.900 -0.022 0.000 1.006 40 G CA -0.331 44.756 45.100 -0.021 0.000 0.620 40 G HN 0.452 nan 8.290 nan 0.000 0.511 41 L N 0.418 121.621 121.223 -0.034 0.000 2.334 41 L HA 0.723 5.063 4.340 -0.000 0.000 0.272 41 L C -0.082 176.754 176.870 -0.058 0.000 1.020 41 L CA -1.061 53.754 54.840 -0.041 0.000 0.812 41 L CB 1.927 43.948 42.059 -0.063 0.000 1.264 41 L HN 0.229 nan 8.230 nan 0.000 0.439 42 N N 1.922 120.591 118.700 -0.051 0.000 2.500 42 N HA 0.263 5.003 4.740 -0.000 0.000 0.291 42 N C -1.459 174.012 175.510 -0.065 0.000 1.092 42 N CA -0.568 52.444 53.050 -0.063 0.000 0.890 42 N CB 1.396 39.852 38.487 -0.052 0.000 1.466 42 N HN 0.417 nan 8.380 nan 0.000 0.507 43 L N 4.012 125.181 121.223 -0.089 0.000 2.454 43 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 43 L C 0.833 177.626 176.870 -0.128 0.000 1.139 43 L CA 0.285 55.075 54.840 -0.084 0.000 0.911 43 L CB -0.168 41.837 42.059 -0.089 0.000 1.262 43 L HN 0.796 nan 8.230 nan 0.000 0.453 44 A N 4.695 127.434 122.820 -0.135 0.000 2.044 44 A HA 0.324 4.644 4.320 -0.000 0.000 0.213 44 A C 0.304 177.452 177.584 -0.726 0.000 1.169 44 A CA 0.479 52.267 52.037 -0.414 0.000 0.724 44 A CB -0.084 18.666 19.000 -0.418 0.000 0.840 44 A HN 0.535 nan 8.150 nan 0.000 0.463 45 F N -2.172 117.706 119.950 -0.121 0.000 2.613 45 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 45 F C -0.624 175.119 175.800 -0.095 0.000 1.075 45 F CA -1.033 56.888 58.000 -0.132 0.000 0.945 45 F CB 2.384 41.275 39.000 -0.183 0.000 1.310 45 F HN -0.248 nan 8.300 nan 0.000 0.467 46 V N 1.602 121.579 119.914 0.104 0.000 2.610 46 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 46 V C -0.726 175.398 176.094 0.050 0.000 1.067 46 V CA -1.081 61.244 62.300 0.042 0.000 0.894 46 V CB 1.667 33.450 31.823 -0.066 0.000 1.015 46 V HN 0.919 nan 8.190 nan 0.000 0.432 47 A N 3.419 126.277 122.820 0.063 0.000 2.376 47 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 47 A C 0.196 177.819 177.584 0.065 0.000 1.271 47 A CA 0.102 52.174 52.037 0.057 0.000 0.926 47 A CB 0.438 19.469 19.000 0.052 0.000 1.141 47 A HN 0.911 nan 8.150 nan 0.000 0.539 48 S N 1.581 117.310 115.700 0.049 0.000 2.543 48 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 48 S C 0.509 175.133 174.600 0.040 0.000 1.148 48 S CA -0.742 57.492 58.200 0.056 0.000 0.914 48 S CB 0.874 64.103 63.200 0.048 0.000 1.096 48 S HN 0.643 nan 8.310 nan 0.000 0.471 49 R N 1.711 122.240 120.500 0.048 0.000 2.313 49 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 49 R C -0.202 176.118 176.300 0.033 0.000 0.958 49 R CA 0.236 56.359 56.100 0.038 0.000 1.047 49 R CB -0.231 30.093 30.300 0.041 0.000 0.955 49 R HN 0.574 nan 8.270 nan 0.000 0.481 50 D N 1.024 121.445 120.400 0.036 0.000 2.456 50 D HA 0.035 4.675 4.640 -0.000 0.000 0.287 50 D C 0.784 177.085 176.300 0.002 0.000 1.186 50 D CA -0.122 53.896 54.000 0.030 0.000 0.916 50 D CB 0.582 41.416 40.800 0.056 0.000 1.029 50 D HN 0.050 nan 8.370 nan 0.000 0.498 51 E N 1.626 121.820 120.200 -0.010 0.000 2.048 51 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 51 E C 1.396 177.966 176.600 -0.051 0.000 1.021 51 E CA 1.432 57.810 56.400 -0.037 0.000 0.825 51 E CB 0.218 29.904 29.700 -0.023 0.000 0.756 51 E HN 0.571 nan 8.360 nan 0.000 0.454 52 E N 0.489 120.673 120.200 -0.026 0.000 2.130 52 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 52 E C 2.098 178.685 176.600 -0.022 0.000 0.998 52 E CA 1.500 57.886 56.400 -0.022 0.000 0.806 52 E CB -0.060 29.638 29.700 -0.004 0.000 0.738 52 E HN 0.120 nan 8.360 nan 0.000 0.459 53 K N 0.049 120.446 120.400 -0.004 0.000 2.026 53 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 53 K C 2.039 178.619 176.600 -0.034 0.000 1.048 53 K CA 1.519 57.826 56.287 0.034 0.000 0.929 53 K CB 0.033 32.596 32.500 0.105 0.000 0.713 53 K HN 0.057 nan 8.250 nan 0.000 0.439 54 V N 1.881 121.664 119.914 -0.217 0.000 2.515 54 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 54 V C 2.286 178.203 176.094 -0.296 0.000 1.058 54 V CA 1.478 63.443 62.300 -0.558 0.000 1.064 54 V CB -0.380 31.076 31.823 -0.612 0.000 0.675 54 V HN 0.275 nan 8.190 nan 0.000 0.461 55 K N 0.432 120.733 120.400 -0.165 0.000 2.097 55 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 55 K C 2.240 178.799 176.600 -0.068 0.000 1.050 55 K CA 1.098 57.320 56.287 -0.107 0.000 0.938 55 K CB -0.339 32.116 32.500 -0.075 0.000 0.718 55 K HN 0.457 nan 8.250 nan 0.000 0.442 56 R N 0.692 121.168 120.500 -0.040 0.000 2.193 56 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 56 R C 1.246 177.543 176.300 -0.006 0.000 1.110 56 R CA 1.162 57.255 56.100 -0.011 0.000 0.988 56 R CB -0.014 30.295 30.300 0.015 0.000 0.871 56 R HN 0.245 nan 8.270 nan 0.000 0.458 57 D N -0.244 120.151 120.400 -0.008 0.000 2.394 57 D HA 0.089 4.729 4.640 -0.000 0.000 0.226 57 D C 0.458 176.740 176.300 -0.031 0.000 0.990 57 D CA 0.688 54.696 54.000 0.013 0.000 0.902 57 D CB 0.548 41.419 40.800 0.118 0.000 1.038 57 D HN 0.074 nan 8.370 nan 0.000 0.499 58 L N 2.908 124.082 121.223 -0.083 0.000 2.433 58 L HA 0.243 4.583 4.340 -0.000 0.000 0.256 58 L C -1.763 175.044 176.870 -0.105 0.000 1.063 58 L CA -1.406 53.374 54.840 -0.099 0.000 0.922 58 L CB 2.401 44.379 42.059 -0.134 0.000 1.238 58 L HN -0.217 nan 8.230 nan 0.000 0.466 59 P HA -0.211 nan 4.420 nan 0.000 0.220 59 P C 0.461 177.711 177.300 -0.083 0.000 1.144 59 P CA 1.562 64.618 63.100 -0.073 0.000 0.800 59 P CB 0.335 32.001 31.700 -0.057 0.000 0.772 60 D N -0.811 119.530 120.400 -0.099 0.000 2.489 60 D HA -0.017 4.623 4.640 -0.000 0.000 0.231 60 D C 0.630 176.842 176.300 -0.147 0.000 1.114 60 D CA 0.063 53.997 54.000 -0.109 0.000 0.842 60 D CB -0.498 40.242 40.800 -0.099 0.000 1.133 60 D HN 0.026 nan 8.370 nan 0.000 0.506 61 V N 2.051 121.866 119.914 -0.165 0.000 2.540 61 V HA 0.319 4.439 4.120 -0.000 0.000 0.297 61 V C 0.691 176.657 176.094 -0.214 0.000 1.024 61 V CA -0.224 61.944 62.300 -0.220 0.000 1.105 61 V CB -0.430 31.273 31.823 -0.199 0.000 0.938 61 V HN 0.258 nan 8.190 nan 0.000 0.482 62 T N 2.743 117.124 114.554 -0.288 0.000 2.888 62 T HA 0.370 4.720 4.350 -0.000 0.000 0.301 62 T C -0.058 174.595 174.700 -0.078 0.000 1.001 62 T CA -0.497 61.495 62.100 -0.181 0.000 1.147 62 T CB 0.875 69.622 68.868 -0.203 0.000 0.931 62 T HN 0.820 nan 8.240 nan 0.000 0.541 63 V N 5.820 125.715 119.914 -0.031 0.000 2.270 63 V HA 0.259 4.379 4.120 -0.000 0.000 0.263 63 V C 0.699 176.820 176.094 0.045 0.000 1.066 63 V CA -0.791 61.505 62.300 -0.007 0.000 0.857 63 V CB -0.363 31.431 31.823 -0.048 0.000 1.099 63 V HN 0.855 nan 8.190 nan 0.000 0.476 64 I N 3.133 123.759 120.570 0.094 0.000 2.692 64 I HA 0.115 4.285 4.170 -0.000 0.000 0.284 64 I C 1.436 177.587 176.117 0.055 0.000 1.159 64 I CA 0.333 61.688 61.300 0.091 0.000 1.423 64 I CB 1.083 39.136 38.000 0.089 0.000 1.380 64 I HN 0.609 nan 8.210 nan 0.000 0.580 65 A N 4.109 126.958 122.820 0.048 0.000 2.303 65 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 65 A C 0.859 178.465 177.584 0.036 0.000 1.205 65 A CA 0.191 52.250 52.037 0.037 0.000 0.875 65 A CB 0.189 19.207 19.000 0.031 0.000 0.910 65 A HN 0.599 nan 8.150 nan 0.000 0.501 66 S N -0.375 115.347 115.700 0.037 0.000 2.519 66 S HA 0.529 4.999 4.470 -0.000 0.000 0.309 66 S C -2.185 172.433 174.600 0.029 0.000 1.100 66 S CA -1.519 56.700 58.200 0.031 0.000 1.059 66 S CB 1.500 64.714 63.200 0.024 0.000 1.008 66 S HN -0.003 nan 8.310 nan 0.000 0.478 67 P HA -0.098 nan 4.420 nan 0.000 0.213 67 P C 0.993 178.305 177.300 0.019 0.000 1.170 67 P CA 1.214 64.332 63.100 0.031 0.000 0.898 67 P CB 0.158 31.882 31.700 0.040 0.000 0.787 68 E N -0.247 119.963 120.200 0.017 0.000 2.065 68 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 68 E C 2.144 178.743 176.600 -0.001 0.000 1.016 68 E CA 1.934 58.339 56.400 0.008 0.000 0.818 68 E CB -1.429 28.275 29.700 0.007 0.000 0.749 68 E HN 0.156 nan 8.360 nan 0.000 0.453 69 A N 0.709 123.529 122.820 0.001 0.000 1.933 69 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 69 A C 2.340 179.922 177.584 -0.003 0.000 1.175 69 A CA 1.976 54.010 52.037 -0.005 0.000 0.628 69 A CB -0.838 18.167 19.000 0.007 0.000 0.814 69 A HN 0.286 nan 8.150 nan 0.000 0.444 70 A N 0.084 122.903 122.820 -0.001 0.000 1.845 70 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 70 A C 2.273 179.828 177.584 -0.049 0.000 1.195 70 A CA 2.300 54.319 52.037 -0.030 0.000 0.616 70 A CB -1.403 17.591 19.000 -0.010 0.000 0.832 70 A HN 1.208 nan 8.150 nan 0.000 0.443 71 V N -2.586 117.314 119.914 -0.024 0.000 3.026 71 V HA -0.150 3.970 4.120 -0.000 0.000 0.265 71 V C 1.273 177.348 176.094 -0.031 0.000 1.121 71 V CA 2.110 64.395 62.300 -0.024 0.000 1.142 71 V CB -0.953 30.866 31.823 -0.007 0.000 0.730 71 V HN 0.631 nan 8.190 nan 0.000 0.503 72 Q N -0.608 119.171 119.800 -0.034 0.000 2.157 72 Q HA 0.261 4.601 4.340 -0.000 0.000 0.229 72 Q C 0.111 176.070 176.000 -0.067 0.000 0.827 72 Q CA -0.260 55.516 55.803 -0.046 0.000 1.055 72 Q CB 0.264 28.975 28.738 -0.045 0.000 1.157 72 Q HN 0.734 nan 8.270 nan 0.000 0.482 73 H N 1.150 120.107 119.070 -0.189 0.000 2.610 73 H HA 0.089 4.645 4.556 -0.000 0.000 0.336 73 H C -1.867 173.326 175.328 -0.226 0.000 1.087 73 H CA -1.736 54.153 56.048 -0.265 0.000 1.405 73 H CB 1.443 30.895 29.762 -0.516 0.000 1.460 73 H HN -0.060 nan 8.280 nan 0.000 0.538 74 P HA -0.212 nan 4.420 nan 0.000 0.214 74 P C 0.255 177.621 177.300 0.110 0.000 1.164 74 P CA 1.689 64.760 63.100 -0.049 0.000 0.942 74 P CB 0.216 31.830 31.700 -0.144 0.000 0.791 75 D N -0.570 119.991 120.400 0.269 0.000 2.856 75 D HA 0.088 4.728 4.640 -0.000 0.000 0.242 75 D C -0.361 176.046 176.300 0.179 0.000 1.226 75 D CA 0.397 54.532 54.000 0.225 0.000 0.855 75 D CB -0.223 40.774 40.800 0.329 0.000 1.065 75 D HN 0.034 nan 8.370 nan 0.000 0.462 76 V N 1.192 121.148 119.914 0.070 0.000 2.444 76 V HA 0.105 4.225 4.120 -0.000 0.000 0.294 76 V C 0.750 176.875 176.094 0.053 0.000 1.022 76 V CA -0.663 61.657 62.300 0.034 0.000 0.850 76 V CB 2.570 34.342 31.823 -0.085 0.000 0.992 76 V HN -0.012 nan 8.190 nan 0.000 0.426 77 D N 2.664 123.116 120.400 0.087 0.000 2.290 77 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 77 D C 0.222 176.614 176.300 0.155 0.000 0.967 77 D CA 0.810 54.881 54.000 0.119 0.000 0.893 77 D CB 0.805 41.685 40.800 0.133 0.000 1.037 77 D HN 0.339 nan 8.370 nan 0.000 0.477 78 L N 1.258 122.559 121.223 0.129 0.000 2.341 78 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 78 L C -1.141 175.775 176.870 0.077 0.000 1.005 78 L CA -0.668 54.250 54.840 0.130 0.000 0.818 78 L CB 2.216 44.349 42.059 0.122 0.000 1.259 78 L HN -0.329 nan 8.230 nan 0.000 0.418 79 V N 5.623 125.573 119.914 0.059 0.000 2.417 79 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 79 V C -0.534 175.557 176.094 -0.005 0.000 1.024 79 V CA -0.610 61.702 62.300 0.020 0.000 0.861 79 V CB 1.927 33.754 31.823 0.008 0.000 0.985 79 V HN 0.536 nan 8.190 nan 0.000 0.436 80 V N 6.886 126.771 119.914 -0.049 0.000 2.313 80 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 80 V C 0.082 176.075 176.094 -0.168 0.000 1.017 80 V CA -0.321 61.887 62.300 -0.154 0.000 0.823 80 V CB 1.302 32.966 31.823 -0.264 0.000 1.010 80 V HN 0.662 nan 8.190 nan 0.000 0.443 81 I N 4.616 125.092 120.570 -0.157 0.000 2.294 81 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 81 I C 0.901 176.924 176.117 -0.156 0.000 1.098 81 I CA 0.175 61.395 61.300 -0.132 0.000 1.277 81 I CB 0.980 38.893 38.000 -0.145 0.000 1.434 81 I HN 0.667 nan 8.210 nan 0.000 0.498 82 A N 5.026 127.821 122.820 -0.042 0.000 2.749 82 A HA 0.420 4.740 4.320 -0.000 0.000 0.299 82 A C 0.446 178.119 177.584 0.147 0.000 1.105 82 A CA -0.388 51.688 52.037 0.065 0.000 0.987 82 A CB -0.056 19.014 19.000 0.115 0.000 1.180 82 A HN 0.628 nan 8.150 nan 0.000 0.528 83 S N -0.639 115.172 115.700 0.184 0.000 2.758 83 S HA 0.752 5.222 4.470 -0.000 0.000 0.292 83 S C -3.000 171.750 174.600 0.250 0.000 1.131 83 S CA -1.758 56.560 58.200 0.197 0.000 0.997 83 S CB 0.384 63.679 63.200 0.158 0.000 1.111 83 S HN 0.091 nan 8.310 nan 0.000 0.552 84 P HA 0.083 nan 4.420 nan 0.000 0.264 84 P C 0.447 177.672 177.300 -0.125 0.000 1.179 84 P CA 0.015 63.139 63.100 0.040 0.000 0.763 84 P CB 0.254 31.972 31.700 0.029 0.000 0.806 85 N N 2.690 121.216 118.700 -0.291 0.000 2.096 85 N HA -0.253 4.487 4.740 -0.000 0.000 0.195 85 N C 1.625 176.884 175.510 -0.417 0.000 1.017 85 N CA 2.069 54.738 53.050 -0.635 0.000 0.870 85 N CB -1.095 37.242 38.487 -0.250 0.000 1.024 85 N HN 0.463 nan 8.380 nan 0.000 0.434 86 A N 0.589 123.307 122.820 -0.170 0.000 2.019 86 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 86 A C 2.342 179.913 177.584 -0.023 0.000 1.164 86 A CA 2.041 54.032 52.037 -0.077 0.000 0.644 86 A CB -0.916 18.058 19.000 -0.044 0.000 0.805 86 A HN 0.572 nan 8.150 nan 0.000 0.449 87 T N -3.560 111.000 114.554 0.010 0.000 3.067 87 T HA -0.035 4.315 4.350 -0.000 0.000 0.261 87 T C 1.486 176.293 174.700 0.178 0.000 1.110 87 T CA 1.050 63.203 62.100 0.088 0.000 1.113 87 T CB -0.754 68.177 68.868 0.106 0.000 0.917 87 T HN 0.694 nan 8.240 nan 0.000 0.499 88 H N 1.688 120.784 119.070 0.044 0.000 2.257 88 H HA -0.085 4.471 4.556 -0.000 0.000 0.292 88 H C 2.847 178.200 175.328 0.041 0.000 1.075 88 H CA 1.135 57.217 56.048 0.057 0.000 1.212 88 H CB -0.392 29.418 29.762 0.080 0.000 1.354 88 H HN 0.527 nan 8.280 nan 0.000 0.497 89 A N 1.432 124.345 122.820 0.155 0.000 1.859 89 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 89 A C 0.000 177.613 177.584 0.048 0.000 1.198 89 A CA 2.146 54.217 52.037 0.058 0.000 0.629 89 A CB -1.537 17.465 19.000 0.003 0.000 0.830 89 A HN 0.406 nan 8.150 nan 0.000 0.446 90 P HA -0.157 nan 4.420 nan 0.000 0.215 90 P C 1.591 178.913 177.300 0.037 0.000 1.153 90 P CA 1.194 64.314 63.100 0.033 0.000 0.853 90 P CB -0.237 31.480 31.700 0.029 0.000 0.788 91 L N -0.730 120.525 121.223 0.054 0.000 2.093 91 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 91 L C 2.827 179.721 176.870 0.040 0.000 1.085 91 L CA 1.386 56.254 54.840 0.046 0.000 0.755 91 L CB -1.087 41.007 42.059 0.060 0.000 0.904 91 L HN -0.054 nan 8.230 nan 0.000 0.435 92 A N 0.017 122.870 122.820 0.055 0.000 1.930 92 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 92 A C 2.390 179.999 177.584 0.041 0.000 1.175 92 A CA 1.224 53.295 52.037 0.058 0.000 0.627 92 A CB -0.379 18.677 19.000 0.093 0.000 0.815 92 A HN 0.294 nan 8.150 nan 0.000 0.443 93 R N -1.046 119.473 120.500 0.033 0.000 2.070 93 R HA -0.091 4.249 4.340 -0.000 0.000 0.233 93 R C 1.989 178.296 176.300 0.011 0.000 1.137 93 R CA 1.501 57.613 56.100 0.020 0.000 0.945 93 R CB -0.541 29.768 30.300 0.014 0.000 0.845 93 R HN 0.418 nan 8.270 nan 0.000 0.430 94 L N 0.408 121.636 121.223 0.010 0.000 1.994 94 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 94 L C 2.569 179.436 176.870 -0.006 0.000 1.071 94 L CA 1.982 56.822 54.840 0.000 0.000 0.745 94 L CB -0.789 41.270 42.059 0.001 0.000 0.892 94 L HN 0.196 nan 8.230 nan 0.000 0.431 95 A N -0.484 122.335 122.820 -0.000 0.000 1.873 95 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 95 A C 2.316 179.889 177.584 -0.017 0.000 1.193 95 A CA 2.113 54.145 52.037 -0.007 0.000 0.629 95 A CB -0.968 18.035 19.000 0.005 0.000 0.826 95 A HN 0.386 nan 8.150 nan 0.000 0.447 96 L N -0.863 120.357 121.223 -0.005 0.000 2.027 96 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 96 L C 1.993 178.850 176.870 -0.021 0.000 1.074 96 L CA 1.625 56.458 54.840 -0.012 0.000 0.745 96 L CB -0.618 41.449 42.059 0.013 0.000 0.898 96 L HN 0.472 nan 8.230 nan 0.000 0.433 97 N N -0.367 118.325 118.700 -0.013 0.000 2.609 97 N HA -0.039 4.701 4.740 -0.000 0.000 0.190 97 N C 1.145 176.641 175.510 -0.024 0.000 1.157 97 N CA 0.462 53.503 53.050 -0.015 0.000 0.918 97 N CB 0.109 38.590 38.487 -0.009 0.000 0.978 97 N HN 0.295 nan 8.380 nan 0.000 0.448 98 A N -0.381 122.420 122.820 -0.032 0.000 2.431 98 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 98 A C 1.453 179.004 177.584 -0.054 0.000 1.230 98 A CA 0.351 52.364 52.037 -0.040 0.000 0.928 98 A CB 0.246 19.223 19.000 -0.038 0.000 1.006 98 A HN 0.211 nan 8.150 nan 0.000 0.520 99 G N -0.397 108.362 108.800 -0.067 0.000 2.157 99 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 99 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 99 G C 0.120 174.919 174.900 -0.169 0.000 0.979 99 G CA 0.570 45.608 45.100 -0.103 0.000 0.650 99 G HN 0.515 nan 8.290 nan 0.000 0.529 100 K N 1.037 121.357 120.400 -0.133 0.000 2.098 100 K HA 0.616 4.936 4.320 -0.000 0.000 0.261 100 K C 0.596 177.094 176.600 -0.170 0.000 0.987 100 K CA -0.656 55.547 56.287 -0.141 0.000 0.916 100 K CB 0.503 32.974 32.500 -0.047 0.000 1.039 100 K HN 0.362 nan 8.250 nan 0.000 0.455 101 H N 0.233 119.312 119.070 0.014 0.000 2.615 101 H HA 0.307 4.863 4.556 -0.000 0.000 0.363 101 H C -0.442 174.895 175.328 0.016 0.000 1.148 101 H CA -0.232 55.825 56.048 0.016 0.000 1.401 101 H CB 0.939 30.710 29.762 0.015 0.000 1.461 101 H HN 0.102 nan 8.280 nan 0.000 0.588 102 V N 2.559 122.558 119.914 0.142 0.000 2.760 102 V HA 0.221 4.341 4.120 -0.000 0.000 0.309 102 V C -0.269 175.860 176.094 0.057 0.000 1.077 102 V CA -0.786 61.561 62.300 0.079 0.000 0.910 102 V CB 2.422 34.284 31.823 0.064 0.000 1.008 102 V HN 0.419 nan 8.190 nan 0.000 0.424 103 V N 4.722 124.650 119.914 0.024 0.000 2.487 103 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 103 V C -0.530 175.523 176.094 -0.068 0.000 1.028 103 V CA -0.459 61.847 62.300 0.010 0.000 0.860 103 V CB 2.143 33.989 31.823 0.039 0.000 0.991 103 V HN 0.648 nan 8.190 nan 0.000 0.427 104 V N 3.581 123.443 119.914 -0.086 0.000 2.555 104 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 104 V C -0.253 175.747 176.094 -0.156 0.000 1.038 104 V CA -0.872 61.333 62.300 -0.159 0.000 0.887 104 V CB 2.043 33.831 31.823 -0.059 0.000 0.991 104 V HN 0.751 nan 8.190 nan 0.000 0.434 105 D N 2.437 122.717 120.400 -0.199 0.000 2.357 105 D HA 0.245 4.884 4.640 -0.000 0.000 0.242 105 D C 0.195 176.525 176.300 0.051 0.000 1.153 105 D CA -0.120 53.875 54.000 -0.008 0.000 0.918 105 D CB 0.852 41.706 40.800 0.090 0.000 1.181 105 D HN 0.433 nan 8.370 nan 0.000 0.435 106 K N 1.771 122.193 120.400 0.036 0.000 2.295 106 K HA 0.233 4.553 4.320 -0.000 0.000 0.270 106 K C -2.030 174.668 176.600 0.163 0.000 1.011 106 K CA -1.187 55.109 56.287 0.015 0.000 0.953 106 K CB 0.379 32.787 32.500 -0.153 0.000 0.956 106 K HN 0.278 nan 8.250 nan 0.000 0.477 107 P HA -0.027 nan 4.420 nan 0.000 0.286 107 P C 0.368 177.874 177.300 0.342 0.000 1.269 107 P CA -0.219 62.945 63.100 0.106 0.000 0.787 107 P CB 0.575 32.331 31.700 0.094 0.000 0.920 108 F N 2.978 122.971 119.950 0.072 0.000 2.054 108 F HA -0.289 4.238 4.527 -0.000 0.000 0.294 108 F C 0.909 176.838 175.800 0.214 0.000 1.126 108 F CA 1.938 59.998 58.000 0.100 0.000 1.226 108 F CB -0.037 38.992 39.000 0.047 0.000 0.947 108 F HN 0.412 nan 8.300 nan 0.000 0.509 109 T N -2.770 111.852 114.554 0.113 0.000 2.865 109 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 109 T C 0.130 174.847 174.700 0.028 0.000 1.119 109 T CA -0.796 61.280 62.100 -0.040 0.000 1.007 109 T CB 1.703 70.379 68.868 -0.321 0.000 1.225 109 T HN 0.186 nan 8.240 nan 0.000 0.515 110 L N -0.028 121.198 121.223 0.004 0.000 2.558 110 L HA 0.356 4.696 4.340 -0.000 0.000 0.225 110 L C 0.765 177.647 176.870 0.020 0.000 1.128 110 L CA 0.428 55.287 54.840 0.032 0.000 0.868 110 L CB -0.122 41.932 42.059 -0.008 0.000 1.006 110 L HN 0.717 nan 8.230 nan 0.000 0.454 114 E N 0.215 120.371 120.200 -0.073 0.000 2.160 114 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 114 E C 1.418 177.907 176.600 -0.186 0.000 0.991 114 E CA 1.466 57.804 56.400 -0.104 0.000 0.810 114 E CB -0.010 29.630 29.700 -0.101 0.000 0.742 114 E HN 0.470 nan 8.360 nan 0.000 0.466 115 A N 0.967 123.633 122.820 -0.257 0.000 1.898 115 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 115 A C 2.095 179.595 177.584 -0.141 0.000 1.183 115 A CA 0.877 52.644 52.037 -0.451 0.000 0.622 115 A CB -0.274 18.445 19.000 -0.469 0.000 0.824 115 A HN 0.134 nan 8.150 nan 0.000 0.444 116 R N 0.045 120.514 120.500 -0.051 0.000 2.127 116 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 116 R C 1.932 178.240 176.300 0.013 0.000 1.134 116 R CA 1.611 57.718 56.100 0.012 0.000 0.975 116 R CB -0.288 30.018 30.300 0.011 0.000 0.865 116 R HN 0.699 nan 8.270 nan 0.000 0.447 117 E N 0.608 120.799 120.200 -0.015 0.000 2.072 117 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 117 E C 2.137 178.744 176.600 0.012 0.000 0.982 117 E CA 0.731 57.128 56.400 -0.004 0.000 0.803 117 E CB -0.080 29.609 29.700 -0.017 0.000 0.755 117 E HN 0.281 nan 8.360 nan 0.000 0.453 118 L N 0.977 122.199 121.223 -0.002 0.000 2.083 118 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 118 L C 2.468 179.404 176.870 0.110 0.000 1.083 118 L CA 0.922 55.791 54.840 0.048 0.000 0.752 118 L CB -0.377 41.705 42.059 0.039 0.000 0.899 118 L HN 0.162 nan 8.230 nan 0.000 0.433 119 I N -0.309 120.338 120.570 0.128 0.000 2.315 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 119 I C 2.796 178.964 176.117 0.086 0.000 1.117 119 I CA 1.007 62.391 61.300 0.140 0.000 1.404 119 I CB -0.415 37.673 38.000 0.147 0.000 1.071 119 I HN 0.196 nan 8.210 nan 0.000 0.419 120 A N 0.885 123.741 122.820 0.061 0.000 1.858 120 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 120 A C 2.239 179.847 177.584 0.039 0.000 1.190 120 A CA 1.436 53.499 52.037 0.043 0.000 0.617 120 A CB -0.885 18.132 19.000 0.030 0.000 0.827 120 A HN 0.346 nan 8.150 nan 0.000 0.443 121 L N -0.130 121.115 121.223 0.037 0.000 2.079 121 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 121 L C 2.664 179.555 176.870 0.035 0.000 1.081 121 L CA 2.198 57.056 54.840 0.030 0.000 0.752 121 L CB -0.858 41.218 42.059 0.028 0.000 0.896 121 L HN 0.373 nan 8.230 nan 0.000 0.433 122 A N -0.936 121.915 122.820 0.053 0.000 1.898 122 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 122 A C 2.157 179.770 177.584 0.049 0.000 1.181 122 A CA 1.714 53.785 52.037 0.056 0.000 0.620 122 A CB -0.553 18.497 19.000 0.084 0.000 0.819 122 A HN 0.599 nan 8.150 nan 0.000 0.442 123 E N -0.419 119.811 120.200 0.050 0.000 2.106 123 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 123 E C 2.044 178.664 176.600 0.032 0.000 0.984 123 E CA 1.217 57.642 56.400 0.043 0.000 0.806 123 E CB -0.158 29.568 29.700 0.043 0.000 0.750 123 E HN 0.916 nan 8.360 nan 0.000 0.458 124 E N 1.395 121.611 120.200 0.027 0.000 2.150 124 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 124 E C 1.435 178.043 176.600 0.013 0.000 0.985 124 E CA 0.899 57.310 56.400 0.018 0.000 0.814 124 E CB 0.139 29.849 29.700 0.016 0.000 0.752 124 E HN -0.035 nan 8.360 nan 0.000 0.466 125 K N 0.489 120.895 120.400 0.011 0.000 2.417 125 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 125 K C -0.146 176.452 176.600 -0.003 0.000 1.023 125 K CA 0.191 56.477 56.287 -0.003 0.000 1.122 125 K CB 0.368 32.860 32.500 -0.013 0.000 0.850 125 K HN 0.248 nan 8.250 nan 0.000 0.521 126 Q N 1.146 120.956 119.800 0.016 0.000 2.435 126 Q HA -0.210 4.130 4.340 -0.000 0.000 0.312 126 Q C -0.539 175.486 176.000 0.042 0.000 1.333 126 Q CA 0.825 56.647 55.803 0.032 0.000 0.883 126 Q CB -0.753 28.001 28.738 0.027 0.000 1.170 126 Q HN 0.106 nan 8.270 nan 0.000 0.443 127 R N 0.364 120.888 120.500 0.040 0.000 2.750 127 R HA 0.496 4.836 4.340 -0.000 0.000 0.281 127 R C -0.361 176.049 176.300 0.184 0.000 0.972 127 R CA -1.124 55.004 56.100 0.047 0.000 0.912 127 R CB 1.339 31.563 30.300 -0.126 0.000 1.187 127 R HN 0.305 nan 8.270 nan 0.000 0.464 128 L N 2.679 124.168 121.223 0.442 0.000 2.416 128 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 128 L C -0.819 176.147 176.870 0.161 0.000 1.161 128 L CA -0.344 54.633 54.840 0.228 0.000 0.845 128 L CB 0.404 42.522 42.059 0.099 0.000 1.119 128 L HN 0.439 nan 8.230 nan 0.000 0.464 129 L N 5.043 126.323 121.223 0.095 0.000 2.410 129 L HA 0.686 5.026 4.340 -0.000 0.000 0.270 129 L C -0.834 176.048 176.870 0.019 0.000 0.983 129 L CA 0.304 55.189 54.840 0.075 0.000 0.822 129 L CB 1.996 44.119 42.059 0.107 0.000 1.285 129 L HN 0.685 nan 8.230 nan 0.000 0.409 130 S N 2.929 118.620 115.700 -0.015 0.000 2.596 130 S HA 0.877 5.347 4.470 -0.000 0.000 0.270 130 S C -1.705 172.825 174.600 -0.116 0.000 1.155 130 S CA -0.473 57.699 58.200 -0.046 0.000 0.827 130 S CB 1.621 64.847 63.200 0.044 0.000 1.130 130 S HN 0.490 nan 8.310 nan 0.000 0.467 131 V N 2.796 122.617 119.914 -0.154 0.000 2.667 131 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 131 V C -0.436 175.591 176.094 -0.112 0.000 1.048 131 V CA -0.680 61.463 62.300 -0.261 0.000 0.928 131 V CB 1.557 33.059 31.823 -0.536 0.000 1.004 131 V HN 0.877 nan 8.190 nan 0.000 0.444 132 F N 4.395 124.103 119.950 -0.404 0.000 2.662 132 F HA 0.249 4.776 4.527 0.000 0.000 0.365 132 F C 0.777 176.239 175.800 -0.563 0.000 1.222 132 F CA -0.321 57.315 58.000 -0.607 0.000 1.315 132 F CB -0.788 37.975 39.000 -0.395 0.000 1.711 132 F HN 0.493 nan 8.300 nan 0.000 0.651 133 H N 4.053 122.879 119.070 -0.407 0.000 2.982 133 H HA 0.102 4.658 4.556 -0.000 0.000 0.261 133 H C 0.945 176.015 175.328 -0.430 0.000 1.603 133 H CA -0.063 55.768 56.048 -0.361 0.000 1.398 133 H CB -0.035 29.614 29.762 -0.189 0.000 1.693 133 H HN 0.495 nan 8.280 nan 0.000 0.535 134 N N 1.618 119.869 118.700 -0.748 0.000 2.362 134 N HA -0.049 4.691 4.740 -0.000 0.000 0.204 134 N C 0.632 176.045 175.510 -0.161 0.000 1.166 134 N CA -0.186 52.482 53.050 -0.637 0.000 0.831 134 N CB 0.328 37.874 38.487 -1.569 0.000 1.008 134 N HN 0.198 nan 8.380 nan 0.000 0.472 135 R N 0.256 120.656 120.500 -0.166 0.000 2.432 135 R HA 0.248 4.588 4.340 -0.000 0.000 0.260 135 R C 0.982 177.143 176.300 -0.233 0.000 0.935 135 R CA -0.158 55.868 56.100 -0.123 0.000 1.080 135 R CB 0.006 30.230 30.300 -0.126 0.000 1.155 135 R HN 0.298 nan 8.270 nan 0.000 0.531 136 R N -0.338 119.882 120.500 -0.467 0.000 2.323 136 R HA 0.052 4.392 4.340 -0.000 0.000 0.198 136 R C 0.453 176.285 176.300 -0.780 0.000 0.988 136 R CA 0.637 56.194 56.100 -0.905 0.000 1.041 136 R CB 0.203 29.633 30.300 -1.449 0.000 0.926 136 R HN 0.219 nan 8.270 nan 0.000 0.476 137 W N 0.824 122.195 121.300 0.118 0.000 2.653 137 W HA 0.230 4.890 4.660 -0.000 0.000 0.391 137 W C -0.665 175.927 176.519 0.122 0.000 0.962 137 W CA -1.023 56.410 57.345 0.146 0.000 1.900 137 W CB 0.275 29.811 29.460 0.127 0.000 1.176 137 W HN -0.085 nan 8.180 nan 0.000 0.582 138 D N 0.386 120.936 120.400 0.249 0.000 2.399 138 D HA -0.008 4.632 4.640 -0.000 0.000 0.241 138 D C 1.665 178.074 176.300 0.182 0.000 1.133 138 D CA 0.585 54.699 54.000 0.191 0.000 0.890 138 D CB 1.454 42.369 40.800 0.191 0.000 1.201 138 D HN -0.129 nan 8.370 nan 0.000 0.432 139 S N 1.526 117.291 115.700 0.109 0.000 2.359 139 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 139 S C 1.330 175.993 174.600 0.106 0.000 1.035 139 S CA 1.511 59.757 58.200 0.078 0.000 1.018 139 S CB -0.392 62.825 63.200 0.027 0.000 0.876 139 S HN 0.603 nan 8.310 nan 0.000 0.448 140 D N 0.905 121.413 120.400 0.181 0.000 2.092 140 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 140 D C 1.810 178.237 176.300 0.211 0.000 0.994 140 D CA 1.517 55.677 54.000 0.268 0.000 0.828 140 D CB -1.030 40.036 40.800 0.444 0.000 0.963 140 D HN 0.536 nan 8.370 nan 0.000 0.450 141 Y N 1.121 121.517 120.300 0.159 0.000 2.145 141 Y HA -0.062 4.488 4.550 0.000 0.000 0.286 141 Y C 2.169 177.982 175.900 -0.144 0.000 1.145 141 Y CA 1.318 59.376 58.100 -0.070 0.000 1.148 141 Y CB -0.391 38.103 38.460 0.058 0.000 0.981 141 Y HN -0.040 nan 8.280 nan 0.000 0.507 142 L N -0.491 120.650 121.223 -0.137 0.000 2.083 142 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 142 L C 2.690 179.423 176.870 -0.227 0.000 1.083 142 L CA 1.317 56.020 54.840 -0.228 0.000 0.752 142 L CB -1.235 40.808 42.059 -0.026 0.000 0.899 142 L HN 0.427 nan 8.230 nan 0.000 0.433 143 G N 0.213 108.928 108.800 -0.142 0.000 2.414 143 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 143 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 143 G C 1.507 176.291 174.900 -0.193 0.000 1.188 143 G CA 0.323 45.349 45.100 -0.124 0.000 0.783 143 G HN 0.118 nan 8.290 nan 0.000 0.537 144 I N 0.963 121.362 120.570 -0.284 0.000 2.208 144 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 144 I C 2.641 178.563 176.117 -0.326 0.000 1.097 144 I CA 1.172 62.267 61.300 -0.342 0.000 1.363 144 I CB -0.825 36.787 38.000 -0.646 0.000 1.051 144 I HN 0.212 nan 8.210 nan 0.000 0.413 145 R N 0.422 120.637 120.500 -0.475 0.000 2.092 145 R HA -0.199 4.141 4.340 -0.000 0.000 0.231 145 R C 2.286 178.419 176.300 -0.278 0.000 1.119 145 R CA 1.321 57.146 56.100 -0.458 0.000 0.970 145 R CB -0.104 29.780 30.300 -0.693 0.000 0.864 145 R HN 0.434 nan 8.270 nan 0.000 0.440 146 Q N 0.087 119.752 119.800 -0.225 0.000 1.993 146 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 146 Q C 1.992 177.927 176.000 -0.107 0.000 0.984 146 Q CA 2.168 57.887 55.803 -0.140 0.000 0.837 146 Q CB -0.006 28.669 28.738 -0.104 0.000 0.902 146 Q HN 0.248 nan 8.270 nan 0.000 0.423 147 V N 1.299 121.153 119.914 -0.101 0.000 2.370 147 V HA -0.324 3.796 4.120 -0.000 0.000 0.252 147 V C 2.309 178.370 176.094 -0.055 0.000 1.068 147 V CA 1.872 64.132 62.300 -0.066 0.000 1.061 147 V CB -0.587 31.196 31.823 -0.067 0.000 0.656 147 V HN 0.406 nan 8.190 nan 0.000 0.455 148 I N -0.258 120.265 120.570 -0.079 0.000 2.163 148 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 148 I C 2.534 178.613 176.117 -0.063 0.000 1.081 148 I CA 1.665 62.930 61.300 -0.058 0.000 1.353 148 I CB -0.476 37.475 38.000 -0.081 0.000 1.054 148 I HN 0.356 nan 8.210 nan 0.000 0.407 149 E N 0.565 120.709 120.200 -0.094 0.000 2.265 149 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 149 E C 1.916 178.486 176.600 -0.051 0.000 0.996 149 E CA 0.814 57.166 56.400 -0.080 0.000 0.832 149 E CB -0.128 29.513 29.700 -0.098 0.000 0.756 149 E HN 0.624 nan 8.360 nan 0.000 0.491 150 Q N -0.538 119.237 119.800 -0.042 0.000 2.472 150 Q HA 0.033 4.373 4.340 -0.000 0.000 0.208 150 Q C 1.317 177.310 176.000 -0.012 0.000 0.958 150 Q CA 0.499 56.288 55.803 -0.024 0.000 0.932 150 Q CB 0.435 29.163 28.738 -0.017 0.000 1.007 150 Q HN 0.390 nan 8.270 nan 0.000 0.508 151 G N 0.692 109.485 108.800 -0.012 0.000 2.168 151 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 151 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 151 G C 0.848 175.756 174.900 0.013 0.000 0.977 151 G CA 0.762 45.862 45.100 -0.001 0.000 0.659 151 G HN 0.368 nan 8.290 nan 0.000 0.533 152 T N 0.159 114.723 114.554 0.017 0.000 2.869 152 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 152 T C 1.685 176.415 174.700 0.050 0.000 1.082 152 T CA 1.766 63.888 62.100 0.037 0.000 1.123 152 T CB -0.181 68.713 68.868 0.042 0.000 0.856 152 T HN 1.018 nan 8.240 nan 0.000 0.499 153 L N -1.646 119.604 121.223 0.045 0.000 3.289 153 L HA 0.693 5.033 4.340 -0.000 0.000 0.291 153 L C 1.000 177.902 176.870 0.053 0.000 1.279 153 L CA -0.574 54.303 54.840 0.061 0.000 1.025 153 L CB -0.632 41.472 42.059 0.074 0.000 1.413 153 L HN 0.114 nan 8.230 nan 0.000 0.593 154 G N 0.918 109.740 108.800 0.037 0.000 2.594 154 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.297 154 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.297 154 G C 0.332 175.247 174.900 0.025 0.000 1.273 154 G CA 0.424 45.541 45.100 0.029 0.000 0.974 154 G HN 1.053 nan 8.290 nan 0.000 0.552 155 A N -0.692 122.142 122.820 0.023 0.000 2.454 155 A HA 0.561 4.881 4.320 -0.000 0.000 0.260 155 A C 0.603 178.197 177.584 0.017 0.000 1.106 155 A CA 0.354 52.396 52.037 0.010 0.000 0.780 155 A CB 0.592 19.598 19.000 0.010 0.000 1.044 155 A HN 1.680 nan 8.150 nan 0.000 0.498 156 V N 4.376 124.281 119.914 -0.015 0.000 2.521 156 V HA 0.096 4.216 4.120 -0.000 0.000 0.286 156 V C 0.835 176.911 176.094 -0.030 0.000 1.034 156 V CA 0.352 62.651 62.300 -0.002 0.000 1.045 156 V CB 0.861 32.679 31.823 -0.008 0.000 0.974 156 V HN 0.982 nan 8.190 nan 0.000 0.480 157 K N 2.423 122.888 120.400 0.107 0.000 2.435 157 K HA 0.190 4.510 4.320 -0.000 0.000 0.199 157 K C 0.215 176.977 176.600 0.269 0.000 1.153 157 K CA 0.209 56.599 56.287 0.172 0.000 0.974 157 K CB 0.461 33.050 32.500 0.149 0.000 0.997 157 K HN 0.851 nan 8.250 nan 0.000 0.547 158 H N -0.590 118.590 119.070 0.184 0.000 3.240 158 H HA 0.319 4.876 4.556 0.000 0.000 0.326 158 H C -1.944 173.522 175.328 0.229 0.000 1.015 158 H CA -0.674 55.504 56.048 0.216 0.000 1.504 158 H CB 0.505 30.433 29.762 0.277 0.000 1.754 158 H HN -0.116 nan 8.280 nan 0.000 0.505 159 F N 4.528 124.417 119.950 -0.101 0.000 2.402 159 F HA 0.375 4.902 4.527 -0.000 0.000 0.355 159 F C -0.733 175.047 175.800 -0.032 0.000 1.123 159 F CA -0.474 57.547 58.000 0.035 0.000 1.021 159 F CB 1.083 40.165 39.000 0.136 0.000 1.160 159 F HN 0.616 nan 8.300 nan 0.000 0.451 160 E N 4.174 124.197 120.200 -0.295 0.000 2.210 160 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 160 E C -1.567 174.966 176.600 -0.110 0.000 0.883 160 E CA -0.642 55.695 56.400 -0.105 0.000 0.761 160 E CB 1.682 31.470 29.700 0.146 0.000 1.156 160 E HN 0.516 nan 8.360 nan 0.000 0.412 161 S N 3.988 119.690 115.700 0.003 0.000 2.647 161 S HA 0.390 4.859 4.470 -0.000 0.000 0.300 161 S C -1.460 173.128 174.600 -0.021 0.000 1.129 161 S CA -0.591 57.557 58.200 -0.086 0.000 1.029 161 S CB 0.588 63.816 63.200 0.045 0.000 1.007 161 S HN 0.583 nan 8.310 nan 0.000 0.484 162 H N 2.679 121.620 119.070 -0.215 0.000 2.621 162 H HA 0.500 5.056 4.556 0.000 0.000 0.360 162 H C -1.531 173.795 175.328 -0.003 0.000 1.163 162 H CA -0.696 55.322 56.048 -0.050 0.000 1.194 162 H CB 1.894 31.643 29.762 -0.023 0.000 1.649 162 H HN 0.600 nan 8.280 nan 0.000 0.532 163 F N 2.573 122.571 119.950 0.079 0.000 2.716 163 F HA 0.262 4.789 4.527 0.000 0.000 0.354 163 F C -1.606 174.258 175.800 0.107 0.000 1.168 163 F CA -0.598 57.450 58.000 0.079 0.000 1.045 163 F CB 0.786 39.838 39.000 0.087 0.000 1.311 163 F HN 0.380 nan 8.300 nan 0.000 0.477 164 D N 5.315 125.434 120.400 -0.469 0.000 2.575 164 D HA 0.582 5.222 4.640 -0.000 0.000 0.236 164 D C -0.577 175.490 176.300 -0.389 0.000 1.075 164 D CA -0.479 53.359 54.000 -0.270 0.000 0.860 164 D CB 2.238 43.058 40.800 0.035 0.000 1.475 164 D HN 0.436 nan 8.370 nan 0.000 0.474 165 R N 0.537 120.933 120.500 -0.174 0.000 2.817 165 R HA 0.504 4.844 4.340 -0.000 0.000 0.268 165 R C -1.373 175.013 176.300 0.143 0.000 1.027 165 R CA -0.825 55.240 56.100 -0.058 0.000 0.928 165 R CB 1.701 31.965 30.300 -0.060 0.000 1.228 165 R HN 0.392 nan 8.270 nan 0.000 0.469 166 F N 1.712 121.659 119.950 -0.005 0.000 2.434 166 F HA 0.442 4.969 4.527 0.000 0.000 0.367 166 F C -0.400 175.419 175.800 0.031 0.000 1.093 166 F CA -0.600 57.414 58.000 0.023 0.000 1.085 166 F CB 0.569 39.583 39.000 0.022 0.000 1.322 166 F HN 0.301 nan 8.300 nan 0.000 0.452 167 R N 6.518 126.797 120.500 -0.369 0.000 2.638 167 R HA 0.195 4.535 4.340 -0.000 0.000 0.261 167 R C -2.008 174.076 176.300 -0.360 0.000 1.515 167 R CA -1.240 54.664 56.100 -0.326 0.000 1.623 167 R CB 0.554 30.781 30.300 -0.122 0.000 1.347 167 R HN 0.330 nan 8.270 nan 0.000 0.705 168 P HA -0.207 nan 4.420 nan 0.000 0.216 168 P C -0.310 176.871 177.300 -0.199 0.000 1.153 168 P CA 1.209 64.099 63.100 -0.349 0.000 0.858 168 P CB 0.341 31.802 31.700 -0.399 0.000 0.789 169 E N 0.032 120.111 120.200 -0.201 0.000 2.104 169 E HA 0.114 4.464 4.350 -0.000 0.000 0.278 169 E C 1.070 177.580 176.600 -0.150 0.000 1.127 169 E CA -0.466 55.844 56.400 -0.151 0.000 0.897 169 E CB 1.008 30.614 29.700 -0.157 0.000 1.043 169 E HN -0.086 nan 8.360 nan 0.000 0.410 170 V N 3.596 123.441 119.914 -0.114 0.000 2.719 170 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 170 V C 1.299 177.323 176.094 -0.117 0.000 1.065 170 V CA 1.191 63.432 62.300 -0.098 0.000 1.086 170 V CB -0.299 31.485 31.823 -0.065 0.000 0.700 170 V HN 0.486 nan 8.190 nan 0.000 0.467 171 R N 0.717 121.138 120.500 -0.131 0.000 2.587 171 R HA 0.394 4.734 4.340 -0.000 0.000 0.283 171 R C -1.146 175.020 176.300 -0.224 0.000 1.472 171 R CA -0.233 55.778 56.100 -0.148 0.000 1.578 171 R CB 0.944 31.184 30.300 -0.100 0.000 1.130 171 R HN 0.191 nan 8.270 nan 0.000 0.602 172 V N 5.397 125.105 119.914 -0.342 0.000 2.479 172 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 172 V C 1.494 177.252 176.094 -0.560 0.000 1.031 172 V CA -0.228 61.694 62.300 -0.630 0.000 1.038 172 V CB 1.032 32.306 31.823 -0.916 0.000 0.981 172 V HN 0.713 nan 8.190 nan 0.000 0.478 173 R N 4.136 124.386 120.500 -0.416 0.000 2.103 173 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 173 R C 1.745 178.037 176.300 -0.014 0.000 1.142 173 R CA 2.096 58.130 56.100 -0.110 0.000 0.960 173 R CB -0.363 29.996 30.300 0.099 0.000 0.858 173 R HN 0.992 nan 8.270 nan 0.000 0.439 174 W N 0.783 122.084 121.300 0.002 0.000 3.345 174 W HA 0.298 4.958 4.660 -0.000 0.000 0.282 174 W C 0.092 176.613 176.519 0.004 0.000 1.302 174 W CA -0.740 56.607 57.345 0.004 0.000 1.724 174 W CB 0.109 29.573 29.460 0.006 0.000 1.104 174 W HN -0.233 nan 8.180 nan 0.000 0.694 175 R N 1.091 121.459 120.500 -0.219 0.000 2.919 175 R HA 0.286 4.626 4.340 -0.000 0.000 0.260 175 R C 0.088 176.333 176.300 -0.092 0.000 1.067 175 R CA -0.998 55.021 56.100 -0.135 0.000 1.003 175 R CB 1.710 31.865 30.300 -0.242 0.000 1.192 175 R HN 0.147 nan 8.270 nan 0.000 0.488 182 S N -0.900 114.779 115.700 -0.035 0.000 2.524 182 S HA 0.506 4.976 4.470 -0.000 0.000 0.216 182 S C 1.004 175.602 174.600 -0.003 0.000 0.987 182 S CA 1.072 59.198 58.200 -0.124 0.000 0.909 182 S CB 0.013 63.035 63.200 -0.296 0.000 0.781 182 S HN 2.240 nan 8.310 nan 0.000 0.521 183 G N 0.923 109.766 108.800 0.071 0.000 2.587 183 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 183 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 183 G C -0.058 174.943 174.900 0.167 0.000 1.236 183 G CA -0.431 44.742 45.100 0.120 0.000 0.820 183 G HN 0.130 nan 8.290 nan 0.000 0.645 184 L N 0.751 122.074 121.223 0.166 0.000 2.012 184 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 184 L C 2.503 179.489 176.870 0.193 0.000 1.073 184 L CA 2.863 57.799 54.840 0.161 0.000 0.748 184 L CB -0.634 41.532 42.059 0.179 0.000 0.891 184 L HN 0.783 nan 8.230 nan 0.000 0.431 185 W N -0.878 120.447 121.300 0.042 0.000 2.335 185 W HA -0.344 4.316 4.660 -0.000 0.000 0.311 185 W C 2.344 178.893 176.519 0.049 0.000 1.213 185 W CA 1.584 58.939 57.345 0.017 0.000 1.274 185 W CB -0.431 29.048 29.460 0.031 0.000 1.148 185 W HN 0.291 nan 8.180 nan 0.000 0.498 186 F N 2.139 122.049 119.950 -0.067 0.000 2.171 186 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 186 F C 2.033 177.711 175.800 -0.204 0.000 1.090 186 F CA 2.363 60.248 58.000 -0.192 0.000 1.293 186 F CB -0.625 38.345 39.000 -0.049 0.000 1.013 186 F HN -0.215 nan 8.300 nan 0.000 0.486 187 D N -0.384 120.011 120.400 -0.008 0.000 2.137 187 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 187 D C 2.208 178.368 176.300 -0.234 0.000 0.970 187 D CA 0.980 54.917 54.000 -0.104 0.000 0.837 187 D CB -0.050 40.740 40.800 -0.018 0.000 0.981 187 D HN 0.227 nan 8.370 nan 0.000 0.475 188 L N 0.082 121.151 121.223 -0.256 0.000 2.515 188 L HA 0.233 4.573 4.340 -0.000 0.000 0.223 188 L C 2.319 178.998 176.870 -0.318 0.000 1.079 188 L CA 0.514 55.179 54.840 -0.292 0.000 0.857 188 L CB -1.026 40.739 42.059 -0.490 0.000 1.050 188 L HN -0.004 nan 8.230 nan 0.000 0.476 189 G N 1.659 110.141 108.800 -0.530 0.000 2.440 189 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 189 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 189 G C -0.544 173.943 174.900 -0.689 0.000 1.154 189 G CA 0.565 45.119 45.100 -0.910 0.000 0.767 189 G HN 0.278 nan 8.290 nan 0.000 0.552 190 P HA -0.257 nan 4.420 nan 0.000 0.216 190 P C 1.800 178.974 177.300 -0.210 0.000 1.167 190 P CA 1.997 64.902 63.100 -0.325 0.000 0.914 190 P CB -0.295 31.254 31.700 -0.252 0.000 0.793 191 H N -0.817 118.110 119.070 -0.239 0.000 2.423 191 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 191 H C 1.907 177.127 175.328 -0.180 0.000 1.075 191 H CA 1.068 56.993 56.048 -0.204 0.000 1.342 191 H CB -1.290 28.354 29.762 -0.197 0.000 1.395 191 H HN 0.141 nan 8.280 nan 0.000 0.530 192 L N 0.342 121.091 121.223 -0.790 0.000 2.046 192 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 192 L C 2.914 179.673 176.870 -0.185 0.000 1.077 192 L CA 1.090 55.651 54.840 -0.466 0.000 0.747 192 L CB -0.342 41.485 42.059 -0.388 0.000 0.896 192 L HN 0.176 nan 8.230 nan 0.000 0.432 193 I N -0.054 120.385 120.570 -0.218 0.000 2.142 193 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 193 I C 2.260 178.278 176.117 -0.165 0.000 1.078 193 I CA 1.613 62.835 61.300 -0.129 0.000 1.343 193 I CB -0.393 37.505 38.000 -0.169 0.000 1.046 193 I HN 0.267 nan 8.210 nan 0.000 0.405 194 D N 0.697 120.935 120.400 -0.269 0.000 2.133 194 D HA -0.262 4.378 4.640 -0.000 0.000 0.192 194 D C 2.236 178.335 176.300 -0.334 0.000 1.001 194 D CA 1.749 55.528 54.000 -0.370 0.000 0.844 194 D CB -0.003 40.480 40.800 -0.527 0.000 0.944 194 D HN 0.341 nan 8.370 nan 0.000 0.447 195 Q N -0.440 119.159 119.800 -0.334 0.000 2.124 195 Q HA -0.100 4.239 4.340 -0.000 0.000 0.202 195 Q C 2.282 178.167 176.000 -0.191 0.000 0.977 195 Q CA 1.372 56.918 55.803 -0.429 0.000 0.850 195 Q CB -0.181 28.314 28.738 -0.405 0.000 0.901 195 Q HN 0.374 nan 8.270 nan 0.000 0.429 196 A N 1.009 123.785 122.820 -0.073 0.000 1.873 196 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 196 A C 2.079 179.625 177.584 -0.063 0.000 1.186 196 A CA 1.025 53.041 52.037 -0.036 0.000 0.616 196 A CB -0.651 18.448 19.000 0.166 0.000 0.823 196 A HN 0.271 nan 8.150 nan 0.000 0.442 197 L N -0.811 120.369 121.223 -0.071 0.000 2.083 197 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 197 L C 2.844 179.596 176.870 -0.197 0.000 1.083 197 L CA 1.132 55.915 54.840 -0.095 0.000 0.752 197 L CB -0.665 41.322 42.059 -0.120 0.000 0.899 197 L HN 0.402 nan 8.230 nan 0.000 0.433 198 Q N 0.091 119.766 119.800 -0.208 0.000 2.124 198 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 198 Q C 2.318 178.223 176.000 -0.159 0.000 0.977 198 Q CA 1.437 57.141 55.803 -0.165 0.000 0.850 198 Q CB -0.125 28.504 28.738 -0.181 0.000 0.901 198 Q HN 0.556 nan 8.270 nan 0.000 0.429 199 L N -1.616 119.378 121.223 -0.382 0.000 2.209 199 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 199 L C 1.081 177.447 176.870 -0.840 0.000 1.094 199 L CA 0.613 55.000 54.840 -0.755 0.000 0.790 199 L CB 0.033 41.255 42.059 -1.394 0.000 0.932 199 L HN 0.098 nan 8.230 nan 0.000 0.447 200 F N -0.956 118.861 119.950 -0.221 0.000 2.798 200 F HA 0.471 4.998 4.527 -0.000 0.000 0.328 200 F C 1.288 176.915 175.800 -0.290 0.000 1.098 200 F CA -0.019 57.813 58.000 -0.281 0.000 1.172 200 F CB -0.123 38.498 39.000 -0.630 0.000 1.072 200 F HN 0.019 nan 8.300 nan 0.000 0.555 201 G N 1.326 109.848 108.800 -0.464 0.000 2.741 201 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.222 201 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.222 201 G C -0.521 174.391 174.900 0.020 0.000 1.364 201 G CA -0.867 43.933 45.100 -0.501 0.000 0.866 201 G HN 0.144 nan 8.290 nan 0.000 0.555 202 L N 2.385 123.604 121.223 -0.007 0.000 2.426 202 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 202 L C -1.069 175.748 176.870 -0.088 0.000 1.169 202 L CA -1.304 53.530 54.840 -0.011 0.000 0.836 202 L CB 0.651 42.682 42.059 -0.047 0.000 1.112 202 L HN 0.552 nan 8.230 nan 0.000 0.465 203 P HA 0.143 nan 4.420 nan 0.000 0.281 203 P C -0.556 176.466 177.300 -0.463 0.000 1.264 203 P CA -0.589 61.918 63.100 -0.987 0.000 0.824 203 P CB 1.334 32.468 31.700 -0.944 0.000 1.092 204 Q N -0.145 119.401 119.800 -0.423 0.000 2.137 204 Q HA 0.051 4.391 4.340 -0.000 0.000 0.198 204 Q C 0.938 176.834 176.000 -0.173 0.000 0.960 204 Q CA 1.226 56.900 55.803 -0.216 0.000 0.847 204 Q CB -0.255 28.388 28.738 -0.159 0.000 0.915 204 Q HN 0.702 nan 8.270 nan 0.000 0.448 205 S N -1.926 113.652 115.700 -0.204 0.000 2.615 205 S HA 0.660 5.130 4.470 -0.000 0.000 0.269 205 S C -0.873 173.642 174.600 -0.142 0.000 1.161 205 S CA -0.986 57.131 58.200 -0.137 0.000 0.817 205 S CB 1.917 65.058 63.200 -0.099 0.000 1.131 205 S HN -0.142 nan 8.310 nan 0.000 0.467 206 V N 1.427 121.285 119.914 -0.092 0.000 2.588 206 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 206 V C -0.656 175.398 176.094 -0.067 0.000 1.042 206 V CA -0.461 61.792 62.300 -0.077 0.000 0.877 206 V CB 1.486 33.284 31.823 -0.041 0.000 0.996 206 V HN 0.964 nan 8.190 nan 0.000 0.425 207 Q N 2.610 122.364 119.800 -0.077 0.000 2.333 207 Q HA 0.711 5.051 4.340 -0.000 0.000 0.268 207 Q C -0.372 175.569 176.000 -0.099 0.000 1.007 207 Q CA -0.436 55.328 55.803 -0.065 0.000 0.810 207 Q CB 1.938 30.651 28.738 -0.042 0.000 1.264 207 Q HN 0.954 nan 8.270 nan 0.000 0.452 208 G N 2.662 111.401 108.800 -0.102 0.000 2.524 208 G HA2 0.413 4.373 3.960 -0.000 0.000 0.310 208 G HA3 0.413 4.373 3.960 -0.000 0.000 0.310 208 G C -1.370 173.477 174.900 -0.087 0.000 1.279 208 G CA -0.475 44.522 45.100 -0.172 0.000 0.974 208 G HN 0.573 nan 8.290 nan 0.000 0.484 209 N N 1.296 119.953 118.700 -0.071 0.000 2.558 209 N HA 0.369 5.109 4.740 -0.000 0.000 0.285 209 N C -1.274 174.307 175.510 0.118 0.000 1.112 209 N CA -0.363 52.745 53.050 0.097 0.000 0.857 209 N CB 1.407 40.065 38.487 0.285 0.000 1.376 209 N HN 0.377 nan 8.380 nan 0.000 0.526 210 I N 1.978 122.595 120.570 0.078 0.000 2.465 210 I HA 0.713 4.883 4.170 -0.000 0.000 0.291 210 I C -0.134 176.083 176.117 0.166 0.000 1.014 210 I CA -0.728 60.628 61.300 0.093 0.000 1.093 210 I CB 1.898 39.869 38.000 -0.048 0.000 1.267 210 I HN 0.479 nan 8.210 nan 0.000 0.431 211 A N 3.506 126.480 122.820 0.257 0.000 2.566 211 A HA 0.846 5.166 4.320 -0.000 0.000 0.292 211 A C -0.814 176.847 177.584 0.130 0.000 1.112 211 A CA -0.551 51.568 52.037 0.136 0.000 0.707 211 A CB 1.923 20.931 19.000 0.013 0.000 1.302 211 A HN 0.535 nan 8.150 nan 0.000 0.409 212 T N 2.226 116.812 114.554 0.054 0.000 2.893 212 T HA 0.445 4.795 4.350 -0.000 0.000 0.324 212 T C 0.561 175.264 174.700 0.005 0.000 1.082 212 T CA -0.118 62.009 62.100 0.046 0.000 0.983 212 T CB 0.003 68.888 68.868 0.028 0.000 1.005 212 T HN 0.449 nan 8.240 nan 0.000 0.475 213 L N 1.276 122.506 121.223 0.011 0.000 2.556 213 L HA 0.325 4.664 4.340 -0.000 0.000 0.226 213 L C 1.277 178.138 176.870 -0.014 0.000 1.089 213 L CA 0.003 54.824 54.840 -0.033 0.000 0.864 213 L CB 0.145 42.156 42.059 -0.080 0.000 1.067 213 L HN 0.291 nan 8.230 nan 0.000 0.477 214 R N 1.179 121.681 120.500 0.005 0.000 2.490 214 R HA 0.090 4.430 4.340 -0.000 0.000 0.280 214 R C -0.325 175.963 176.300 -0.019 0.000 1.077 214 R CA -0.493 55.602 56.100 -0.010 0.000 1.065 214 R CB 0.616 30.907 30.300 -0.016 0.000 1.003 214 R HN -0.101 nan 8.270 nan 0.000 0.470 215 D N 1.084 121.470 120.400 -0.024 0.000 2.472 215 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 215 D C 1.069 177.353 176.300 -0.027 0.000 1.174 215 D CA 1.921 55.907 54.000 -0.024 0.000 0.883 215 D CB 0.396 41.182 40.800 -0.023 0.000 1.149 215 D HN 0.687 nan 8.370 nan 0.000 0.488 216 G N 2.458 111.245 108.800 -0.023 0.000 2.184 216 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 216 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 216 G C 0.502 175.389 174.900 -0.022 0.000 0.975 216 G CA 0.316 45.402 45.100 -0.024 0.000 0.642 216 G HN 0.935 nan 8.290 nan 0.000 0.536 217 A N -0.231 122.579 122.820 -0.017 0.000 2.407 217 A HA 0.659 4.979 4.320 -0.000 0.000 0.248 217 A C 0.876 178.457 177.584 -0.005 0.000 1.082 217 A CA 0.891 52.922 52.037 -0.010 0.000 0.785 217 A CB 0.298 19.300 19.000 0.002 0.000 1.020 217 A HN 0.521 nan 8.150 nan 0.000 0.489 218 E N 0.041 120.240 120.200 -0.003 0.000 2.630 218 E HA 0.309 4.659 4.350 -0.000 0.000 0.218 218 E C -0.881 175.722 176.600 0.005 0.000 0.977 218 E CA 0.063 56.462 56.400 -0.003 0.000 1.038 218 E CB 0.682 30.375 29.700 -0.010 0.000 1.051 218 E HN 0.558 nan 8.360 nan 0.000 0.487 219 I N 1.206 121.786 120.570 0.017 0.000 2.913 219 I HA 0.128 4.298 4.170 -0.000 0.000 0.302 219 I C -1.398 174.754 176.117 0.058 0.000 1.246 219 I CA -1.050 60.269 61.300 0.032 0.000 1.010 219 I CB 1.742 39.758 38.000 0.026 0.000 1.259 219 I HN -0.017 nan 8.210 nan 0.000 0.434 220 N N 2.600 121.350 118.700 0.083 0.000 2.353 220 N HA 0.135 4.875 4.740 -0.000 0.000 0.248 220 N C -0.681 174.912 175.510 0.137 0.000 1.240 220 N CA 0.440 53.561 53.050 0.118 0.000 0.862 220 N CB 0.390 38.962 38.487 0.141 0.000 1.086 220 N HN 0.571 nan 8.380 nan 0.000 0.453 221 D N -0.734 119.765 120.400 0.165 0.000 2.556 221 D HA 0.122 4.762 4.640 -0.000 0.000 0.237 221 D C -1.300 175.156 176.300 0.261 0.000 1.296 221 D CA -0.402 53.704 54.000 0.177 0.000 0.807 221 D CB -0.568 40.312 40.800 0.132 0.000 1.084 221 D HN 0.659 nan 8.370 nan 0.000 0.510 222 W N 1.282 122.597 121.300 0.026 0.000 3.216 222 W HA 0.670 5.330 4.660 -0.000 0.000 0.335 222 W C -1.994 174.487 176.519 -0.063 0.000 1.077 222 W CA -0.630 56.702 57.345 -0.022 0.000 1.252 222 W CB 1.528 30.990 29.460 0.004 0.000 1.312 222 W HN 0.041 nan 8.180 nan 0.000 0.446 223 A N 5.020 127.565 122.820 -0.459 0.000 2.381 223 A HA 0.575 4.895 4.320 -0.000 0.000 0.299 223 A C -2.047 175.023 177.584 -0.857 0.000 1.049 223 A CA -0.506 51.248 52.037 -0.472 0.000 0.715 223 A CB 1.400 20.284 19.000 -0.194 0.000 1.222 223 A HN 0.670 nan 8.150 nan 0.000 0.428 224 H N 2.532 121.101 119.070 -0.836 0.000 3.078 224 H HA 0.551 5.107 4.556 -0.000 0.000 0.319 224 H C -1.958 173.133 175.328 -0.395 0.000 0.995 224 H CA -0.183 55.490 56.048 -0.626 0.000 1.417 224 H CB 1.416 30.786 29.762 -0.652 0.000 1.598 224 H HN 0.412 nan 8.280 nan 0.000 0.515 225 V N 5.828 125.403 119.914 -0.565 0.000 2.540 225 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 225 V C -0.191 175.715 176.094 -0.313 0.000 1.035 225 V CA -0.790 61.254 62.300 -0.426 0.000 0.873 225 V CB 2.068 33.579 31.823 -0.520 0.000 0.992 225 V HN 0.447 nan 8.190 nan 0.000 0.428 226 V N 5.741 125.534 119.914 -0.202 0.000 2.459 226 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 226 V C -0.651 175.386 176.094 -0.094 0.000 1.029 226 V CA -0.620 61.600 62.300 -0.134 0.000 0.874 226 V CB 1.674 33.445 31.823 -0.086 0.000 0.985 226 V HN 0.576 nan 8.190 nan 0.000 0.438 227 L N 4.668 125.853 121.223 -0.065 0.000 2.280 227 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 227 L C 0.078 176.843 176.870 -0.174 0.000 1.023 227 L CA -0.013 54.762 54.840 -0.109 0.000 0.819 227 L CB 1.063 43.117 42.059 -0.008 0.000 1.212 227 L HN 0.607 nan 8.230 nan 0.000 0.420 228 N N 3.225 121.767 118.700 -0.264 0.000 2.419 228 N HA 0.437 5.177 4.740 -0.000 0.000 0.264 228 N C -1.268 173.986 175.510 -0.427 0.000 1.031 228 N CA -0.315 52.588 53.050 -0.246 0.000 0.951 228 N CB 0.808 39.200 38.487 -0.159 0.000 1.101 228 N HN 0.355 nan 8.380 nan 0.000 0.488 229 Y N 1.611 121.718 120.300 -0.321 0.000 2.549 229 Y HA 0.332 4.882 4.550 -0.000 0.000 0.339 229 Y C -1.368 174.430 175.900 -0.169 0.000 1.053 229 Y CA -1.977 55.940 58.100 -0.306 0.000 1.105 229 Y CB 1.159 39.225 38.460 -0.657 0.000 1.258 229 Y HN 0.483 nan 8.280 nan 0.000 0.478 230 P HA -0.226 nan 4.420 nan 0.000 0.216 230 P C 0.369 177.720 177.300 0.085 0.000 1.157 230 P CA 2.622 65.764 63.100 0.071 0.000 0.880 230 P CB 0.240 31.995 31.700 0.090 0.000 0.791 231 A N -2.053 120.857 122.820 0.150 0.000 2.503 231 A HA 0.222 4.542 4.320 -0.000 0.000 0.263 231 A C 0.288 177.994 177.584 0.202 0.000 1.258 231 A CA -0.088 52.036 52.037 0.145 0.000 0.936 231 A CB -0.512 18.563 19.000 0.125 0.000 1.070 231 A HN 0.366 nan 8.150 nan 0.000 0.522 232 H N -2.760 116.315 119.070 0.009 0.000 2.950 232 H HA 0.646 5.202 4.556 -0.000 0.000 0.307 232 H C -2.076 173.251 175.328 -0.001 0.000 1.403 232 H CA -0.947 55.081 56.048 -0.034 0.000 1.145 232 H CB 0.374 30.038 29.762 -0.163 0.000 1.844 232 H HN -0.093 nan 8.280 nan 0.000 0.515 233 K N 0.627 120.973 120.400 -0.090 0.000 2.318 233 K HA 0.597 4.917 4.320 -0.000 0.000 0.249 233 K C -1.112 175.427 176.600 -0.102 0.000 0.942 233 K CA -0.785 55.428 56.287 -0.124 0.000 0.808 233 K CB 2.880 35.363 32.500 -0.029 0.000 1.189 233 K HN 0.392 nan 8.250 nan 0.000 0.428 234 V N 3.998 123.884 119.914 -0.047 0.000 2.448 234 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 234 V C -0.601 175.497 176.094 0.007 0.000 1.025 234 V CA -0.734 61.609 62.300 0.071 0.000 0.859 234 V CB 1.353 33.303 31.823 0.211 0.000 0.988 234 V HN 0.611 nan 8.190 nan 0.000 0.431 235 I N 5.978 126.529 120.570 -0.033 0.000 2.389 235 I HA 0.463 4.633 4.170 -0.000 0.000 0.288 235 I C -0.761 175.306 176.117 -0.082 0.000 0.999 235 I CA -0.425 60.798 61.300 -0.129 0.000 1.129 235 I CB 1.671 39.570 38.000 -0.169 0.000 1.288 235 I HN 0.327 nan 8.210 nan 0.000 0.444 236 L N 6.210 127.355 121.223 -0.132 0.000 2.313 236 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 236 L C -0.813 175.927 176.870 -0.217 0.000 1.013 236 L CA -0.672 54.124 54.840 -0.072 0.000 0.816 236 L CB 1.398 43.511 42.059 0.092 0.000 1.236 236 L HN 0.558 nan 8.230 nan 0.000 0.419 237 H N 1.832 120.669 119.070 -0.388 0.000 2.759 237 H HA 0.605 5.161 4.556 0.000 0.000 0.354 237 H C -1.448 173.710 175.328 -0.284 0.000 1.074 237 H CA -0.359 55.392 56.048 -0.494 0.000 1.226 237 H CB 1.625 30.877 29.762 -0.850 0.000 1.648 237 H HN 0.685 nan 8.280 nan 0.000 0.529 238 C N 3.128 122.067 119.300 -0.603 0.000 2.626 238 C HA 0.847 5.307 4.460 -0.000 0.000 0.310 238 C C -0.326 174.488 174.990 -0.293 0.000 1.191 238 C CA -0.591 58.333 59.018 -0.158 0.000 1.517 238 C CB 0.953 28.743 27.740 0.083 0.000 2.102 238 C HN 0.824 nan 8.230 nan 0.000 0.479 242 V N 0.550 120.707 119.914 0.405 0.000 2.439 242 V HA 0.330 4.450 4.120 -0.000 0.000 0.277 242 V C 1.008 177.171 176.094 0.116 0.000 1.008 242 V CA 0.264 62.703 62.300 0.232 0.000 0.846 242 V CB 1.533 33.454 31.823 0.163 0.000 1.031 242 V HN 0.494 nan 8.190 nan 0.000 0.441 243 A N 3.101 125.783 122.820 -0.230 0.000 2.015 243 A HA 0.541 4.861 4.320 -0.000 0.000 0.219 243 A C 1.188 178.601 177.584 -0.285 0.000 1.163 243 A CA 1.394 53.000 52.037 -0.719 0.000 0.646 243 A CB -0.081 18.267 19.000 -1.087 0.000 0.806 243 A HN 1.425 nan 8.150 nan 0.000 0.448 244 G N -5.413 103.296 108.800 -0.151 0.000 2.316 244 G HA2 0.528 4.488 3.960 -0.000 0.000 0.296 244 G HA3 0.528 4.488 3.960 -0.000 0.000 0.296 244 G C 0.490 175.351 174.900 -0.065 0.000 1.399 244 G CA 0.500 45.544 45.100 -0.093 0.000 0.833 244 G HN 1.658 nan 8.290 nan 0.000 0.565 245 G N -1.461 107.305 108.800 -0.057 0.000 2.195 245 G HA2 0.133 4.093 3.960 -0.000 0.000 0.224 245 G HA3 0.133 4.093 3.960 -0.000 0.000 0.224 245 G C 0.779 175.636 174.900 -0.073 0.000 0.990 245 G CA 1.152 46.219 45.100 -0.054 0.000 0.639 245 G HN 2.320 nan 8.290 nan 0.000 0.514 246 S N -0.431 115.217 115.700 -0.088 0.000 2.713 246 S HA 0.842 5.312 4.470 -0.000 0.000 0.283 246 S C -0.023 174.470 174.600 -0.179 0.000 1.161 246 S CA 0.329 58.426 58.200 -0.172 0.000 0.999 246 S CB 2.233 65.336 63.200 -0.162 0.000 1.039 246 S HN 0.793 nan 8.310 nan 0.000 0.548 247 S N 0.434 115.966 115.700 -0.279 0.000 2.500 247 S HA 0.440 4.910 4.470 -0.000 0.000 0.301 247 S C 0.722 175.204 174.600 -0.196 0.000 1.092 247 S CA -0.823 57.270 58.200 -0.178 0.000 1.030 247 S CB 1.774 64.901 63.200 -0.122 0.000 1.031 247 S HN 0.796 nan 8.310 nan 0.000 0.483 248 R N 1.621 122.048 120.500 -0.120 0.000 2.091 248 R HA 0.038 4.378 4.340 -0.000 0.000 0.238 248 R C -0.715 175.341 176.300 -0.407 0.000 1.136 248 R CA 1.867 57.841 56.100 -0.210 0.000 0.959 248 R CB -0.170 30.051 30.300 -0.132 0.000 0.856 248 R HN 0.544 nan 8.270 nan 0.000 0.437 249 F N -1.560 118.362 119.950 -0.048 0.000 2.578 249 F HA 0.433 4.959 4.527 -0.000 0.000 0.311 249 F C -0.800 174.908 175.800 -0.153 0.000 1.094 249 F CA -0.668 57.257 58.000 -0.124 0.000 0.923 249 F CB 2.650 41.578 39.000 -0.120 0.000 1.230 249 F HN -0.300 nan 8.300 nan 0.000 0.450 250 T N 2.819 117.382 114.554 0.014 0.000 3.031 250 T HA 0.625 4.975 4.350 -0.000 0.000 0.305 250 T C -1.370 173.222 174.700 -0.181 0.000 0.985 250 T CA -0.576 61.466 62.100 -0.097 0.000 1.008 250 T CB 1.403 70.234 68.868 -0.061 0.000 1.005 250 T HN 0.276 nan 8.240 nan 0.000 0.444 251 V N 3.921 123.685 119.914 -0.250 0.000 2.638 251 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 251 V C -0.984 174.975 176.094 -0.225 0.000 1.052 251 V CA -0.972 61.248 62.300 -0.134 0.000 0.885 251 V CB 1.836 33.675 31.823 0.027 0.000 0.999 251 V HN 0.932 nan 8.190 nan 0.000 0.424 252 H N 1.788 120.971 119.070 0.188 0.000 2.489 252 H HA 0.781 5.337 4.556 -0.000 0.000 0.343 252 H C 0.372 175.768 175.328 0.113 0.000 1.086 252 H CA -0.086 56.029 56.048 0.112 0.000 1.198 252 H CB 2.158 31.946 29.762 0.043 0.000 1.490 252 H HN 0.923 nan 8.280 nan 0.000 0.504 253 G N 0.370 109.288 108.800 0.197 0.000 3.042 253 G HA2 0.186 4.146 3.960 -0.000 0.000 0.278 253 G HA3 0.186 4.146 3.960 -0.000 0.000 0.278 253 G C -0.188 174.773 174.900 0.101 0.000 1.371 253 G CA -0.866 44.310 45.100 0.127 0.000 1.009 253 G HN 0.730 nan 8.290 nan 0.000 0.523 254 D N -1.276 119.166 120.400 0.070 0.000 2.363 254 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 254 D C 1.297 177.627 176.300 0.050 0.000 1.020 254 D CA 0.709 54.741 54.000 0.054 0.000 0.892 254 D CB 0.475 41.300 40.800 0.041 0.000 0.900 254 D HN 0.392 nan 8.370 nan 0.000 0.531 255 K N -0.795 119.641 120.400 0.059 0.000 2.425 255 K HA 0.422 4.742 4.320 -0.000 0.000 0.201 255 K C 0.652 177.299 176.600 0.078 0.000 1.128 255 K CA 0.212 56.533 56.287 0.058 0.000 1.000 255 K CB 1.695 34.223 32.500 0.048 0.000 0.961 255 K HN 0.194 nan 8.250 nan 0.000 0.555 256 G N -0.146 108.713 108.800 0.098 0.000 2.342 256 G HA2 0.276 4.236 3.960 -0.000 0.000 0.297 256 G HA3 0.276 4.236 3.960 -0.000 0.000 0.297 256 G C -1.459 173.539 174.900 0.164 0.000 1.313 256 G CA -0.592 44.588 45.100 0.134 0.000 0.830 256 G HN -0.068 nan 8.290 nan 0.000 0.506 257 S N -1.902 113.923 115.700 0.210 0.000 2.632 257 S HA 0.836 5.305 4.470 -0.000 0.000 0.289 257 S C -1.246 173.455 174.600 0.169 0.000 1.115 257 S CA -0.587 57.737 58.200 0.207 0.000 0.889 257 S CB 1.978 65.370 63.200 0.318 0.000 1.116 257 S HN 1.570 nan 8.310 nan 0.000 0.486 258 V N 2.756 122.714 119.914 0.073 0.000 2.686 258 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 258 V C -1.977 174.131 176.094 0.024 0.000 1.065 258 V CA -0.678 61.642 62.300 0.035 0.000 0.894 258 V CB 1.383 33.194 31.823 -0.020 0.000 1.004 258 V HN 0.763 nan 8.190 nan 0.000 0.424 259 I N 5.879 126.482 120.570 0.056 0.000 2.465 259 I HA 0.593 4.763 4.170 -0.000 0.000 0.291 259 I C -0.462 175.683 176.117 0.045 0.000 1.014 259 I CA -0.843 60.493 61.300 0.060 0.000 1.093 259 I CB 1.766 39.839 38.000 0.121 0.000 1.267 259 I HN 0.616 nan 8.210 nan 0.000 0.431 260 K N 4.886 125.335 120.400 0.081 0.000 2.521 260 K HA 0.662 4.982 4.320 -0.000 0.000 0.248 260 K C 0.412 177.055 176.600 0.072 0.000 0.978 260 K CA -0.344 56.003 56.287 0.101 0.000 0.947 260 K CB 1.341 33.971 32.500 0.217 0.000 1.165 260 K HN 0.666 nan 8.250 nan 0.000 0.445 261 A N 4.719 127.559 122.820 0.033 0.000 1.873 261 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 261 A C 0.586 178.169 177.584 -0.001 0.000 1.186 261 A CA 1.133 53.172 52.037 0.004 0.000 0.616 261 A CB -0.127 18.873 19.000 0.001 0.000 0.823 261 A HN 0.649 nan 8.150 nan 0.000 0.442 262 R N -1.370 119.141 120.500 0.018 0.000 2.674 262 R HA 0.645 4.985 4.340 -0.000 0.000 0.266 262 R C -0.227 176.097 176.300 0.041 0.000 1.016 262 R CA -0.148 55.962 56.100 0.017 0.000 1.062 262 R CB 1.336 31.646 30.300 0.016 0.000 1.142 262 R HN 0.344 nan 8.270 nan 0.000 0.517 263 A N 0.639 123.481 122.820 0.037 0.000 2.279 263 A HA 0.122 4.442 4.320 -0.000 0.000 0.303 263 A C -0.287 177.338 177.584 0.069 0.000 1.108 263 A CA -0.591 51.484 52.037 0.064 0.000 0.830 263 A CB 0.446 19.486 19.000 0.067 0.000 1.106 263 A HN 0.816 nan 8.150 nan 0.000 0.493 264 D N -0.014 120.439 120.400 0.089 0.000 2.506 264 D HA -0.042 4.597 4.640 -0.000 0.000 0.234 264 D C -0.061 176.256 176.300 0.028 0.000 1.143 264 D CA 0.405 54.439 54.000 0.056 0.000 0.871 264 D CB 0.655 41.498 40.800 0.073 0.000 1.190 264 D HN 0.416 nan 8.370 nan 0.000 0.459 265 Q N 2.322 122.110 119.800 -0.020 0.000 2.219 265 Q HA 0.020 4.360 4.340 -0.000 0.000 0.209 265 Q C 1.448 177.406 176.000 -0.069 0.000 0.854 265 Q CA 0.059 55.849 55.803 -0.021 0.000 0.960 265 Q CB 0.530 29.256 28.738 -0.019 0.000 1.116 265 Q HN 0.620 nan 8.270 nan 0.000 0.500 266 Q N 0.848 120.556 119.800 -0.153 0.000 2.096 266 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 266 Q C 1.824 177.821 176.000 -0.005 0.000 0.982 266 Q CA 1.690 57.315 55.803 -0.297 0.000 0.850 266 Q CB 0.064 28.564 28.738 -0.397 0.000 0.901 266 Q HN 0.450 nan 8.270 nan 0.000 0.422 267 E N 0.458 120.720 120.200 0.103 0.000 2.077 267 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 267 E C 2.074 178.720 176.600 0.078 0.000 0.989 267 E CA 1.546 58.029 56.400 0.138 0.000 0.800 267 E CB 0.039 29.909 29.700 0.284 0.000 0.746 267 E HN 0.354 nan 8.360 nan 0.000 0.452 268 S N 0.187 115.938 115.700 0.084 0.000 2.382 268 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 268 S C 2.034 176.675 174.600 0.069 0.000 1.027 268 S CA 1.145 59.390 58.200 0.076 0.000 0.991 268 S CB -0.403 62.837 63.200 0.068 0.000 0.823 268 S HN 0.332 nan 8.310 nan 0.000 0.469 269 Q N 1.017 120.863 119.800 0.077 0.000 2.061 269 Q HA -0.024 4.316 4.340 -0.000 0.000 0.204 269 Q C 2.360 178.455 176.000 0.159 0.000 0.984 269 Q CA 1.700 57.580 55.803 0.129 0.000 0.846 269 Q CB -0.542 28.296 28.738 0.167 0.000 0.902 269 Q HN 0.536 nan 8.270 nan 0.000 0.421 270 L N 0.390 121.719 121.223 0.177 0.000 2.012 270 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 270 L C 2.347 179.191 176.870 -0.044 0.000 1.073 270 L CA 1.117 55.986 54.840 0.047 0.000 0.748 270 L CB -0.406 41.575 42.059 -0.130 0.000 0.891 270 L HN 0.275 nan 8.230 nan 0.000 0.431 271 L N -0.665 120.538 121.223 -0.033 0.000 2.131 271 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 271 L C 2.481 179.363 176.870 0.019 0.000 1.092 271 L CA 0.912 55.747 54.840 -0.008 0.000 0.759 271 L CB -0.592 41.498 42.059 0.052 0.000 0.903 271 L HN 0.235 nan 8.230 nan 0.000 0.435 272 A N -0.527 122.314 122.820 0.036 0.000 2.238 272 A HA 0.288 4.608 4.320 -0.000 0.000 0.208 272 A C 1.748 179.350 177.584 0.030 0.000 1.177 272 A CA 0.750 52.811 52.037 0.040 0.000 0.804 272 A CB -0.468 18.563 19.000 0.051 0.000 0.823 272 A HN 0.532 nan 8.150 nan 0.000 0.482 273 G N -1.612 107.197 108.800 0.016 0.000 2.176 273 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 273 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 273 G C 0.227 175.133 174.900 0.009 0.000 0.979 273 G CA 0.051 45.152 45.100 0.001 0.000 0.641 273 G HN 0.775 nan 8.290 nan 0.000 0.530 274 V N 1.305 121.250 119.914 0.053 0.000 2.540 274 V HA 0.275 4.395 4.120 -0.000 0.000 0.297 274 V C 1.343 177.440 176.094 0.006 0.000 1.024 274 V CA -0.069 62.282 62.300 0.086 0.000 1.105 274 V CB 1.491 33.443 31.823 0.215 0.000 0.938 274 V HN 0.279 nan 8.190 nan 0.000 0.482 275 V N 8.588 128.470 119.914 -0.054 0.000 2.508 275 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 275 V C -1.985 173.873 176.094 -0.392 0.000 1.041 275 V CA -1.456 60.731 62.300 -0.189 0.000 1.016 275 V CB 1.100 32.844 31.823 -0.133 0.000 0.984 275 V HN 0.795 nan 8.190 nan 0.000 0.478 276 P HA 0.235 nan 4.420 nan 0.000 0.264 276 P C 0.904 177.690 177.300 -0.856 0.000 1.193 276 P CA 1.228 63.375 63.100 -1.588 0.000 0.763 276 P CB 0.634 31.555 31.700 -1.299 0.000 0.810 277 G N 1.495 109.838 108.800 -0.761 0.000 2.194 277 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 277 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 277 G C 0.460 175.355 174.900 -0.008 0.000 0.987 277 G CA -0.129 44.866 45.100 -0.175 0.000 0.635 277 G HN 0.557 nan 8.290 nan 0.000 0.520 278 S N 0.292 116.002 115.700 0.016 0.000 2.593 278 S HA 0.560 5.030 4.470 -0.000 0.000 0.269 278 S C 1.917 176.606 174.600 0.149 0.000 1.334 278 S CA 0.493 58.739 58.200 0.077 0.000 1.015 278 S CB 1.316 64.563 63.200 0.077 0.000 0.912 278 S HN 1.446 nan 8.310 nan 0.000 0.541 279 A N 1.589 124.468 122.820 0.099 0.000 1.940 279 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 279 A C 1.370 179.022 177.584 0.113 0.000 1.190 279 A CA 1.965 54.058 52.037 0.093 0.000 0.647 279 A CB -0.454 18.583 19.000 0.062 0.000 0.821 279 A HN 0.794 nan 8.150 nan 0.000 0.457 280 D N -2.359 118.120 120.400 0.131 0.000 2.369 280 D HA 0.016 4.656 4.640 -0.000 0.000 0.211 280 D C 0.360 176.756 176.300 0.159 0.000 1.077 280 D CA -0.372 53.698 54.000 0.117 0.000 0.842 280 D CB -0.303 40.550 40.800 0.089 0.000 0.947 280 D HN 0.706 nan 8.370 nan 0.000 0.509 281 W N 2.042 123.359 121.300 0.028 0.000 2.417 281 W HA 0.140 4.800 4.660 0.000 0.000 0.332 281 W C 0.991 177.541 176.519 0.051 0.000 1.413 281 W CA 1.328 58.694 57.345 0.036 0.000 1.299 281 W CB 0.331 29.810 29.460 0.032 0.000 1.304 281 W HN 0.310 nan 8.180 nan 0.000 0.565 282 G N 3.661 112.060 108.800 -0.669 0.000 2.168 282 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 282 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 282 G C 0.285 175.056 174.900 -0.216 0.000 0.977 282 G CA 0.036 44.789 45.100 -0.579 0.000 0.659 282 G HN 0.578 nan 8.290 nan 0.000 0.533 283 Q N 0.549 120.282 119.800 -0.112 0.000 2.373 283 Q HA 0.453 4.793 4.340 -0.000 0.000 0.255 283 Q C -0.512 175.464 176.000 -0.041 0.000 0.980 283 Q CA 0.223 56.001 55.803 -0.042 0.000 0.882 283 Q CB 1.378 30.114 28.738 -0.003 0.000 1.249 283 Q HN 0.400 nan 8.270 nan 0.000 0.438 284 D N 1.415 121.804 120.400 -0.019 0.000 2.476 284 D HA 0.064 4.704 4.640 -0.000 0.000 0.251 284 D C -0.347 175.953 176.300 -0.000 0.000 1.291 284 D CA -0.343 53.652 54.000 -0.009 0.000 0.939 284 D CB 0.845 41.645 40.800 -0.001 0.000 1.221 284 D HN 0.453 nan 8.370 nan 0.000 0.567 285 D N 1.549 121.950 120.400 0.002 0.000 2.340 285 D HA -0.059 4.581 4.640 -0.000 0.000 0.220 285 D C 0.151 176.453 176.300 0.002 0.000 1.039 285 D CA -0.238 53.764 54.000 0.003 0.000 0.866 285 D CB 0.268 41.071 40.800 0.005 0.000 0.913 285 D HN 0.259 nan 8.370 nan 0.000 0.523 286 D N 2.507 122.910 120.400 0.005 0.000 2.339 286 D HA 0.147 4.787 4.640 -0.000 0.000 0.241 286 D C -2.272 174.029 176.300 0.001 0.000 1.183 286 D CA -1.936 52.067 54.000 0.005 0.000 0.859 286 D CB 1.407 42.215 40.800 0.013 0.000 1.067 286 D HN -0.019 nan 8.370 nan 0.000 0.484 287 P HA 0.171 nan 4.420 nan 0.000 0.276 287 P C -0.487 176.792 177.300 -0.035 0.000 1.261 287 P CA -0.586 62.499 63.100 -0.024 0.000 0.800 287 P CB 1.049 32.728 31.700 -0.034 0.000 1.066 288 L N 0.715 121.905 121.223 -0.055 0.000 2.331 288 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 288 L C 0.257 177.044 176.870 -0.138 0.000 1.106 288 L CA -0.709 54.087 54.840 -0.073 0.000 0.824 288 L CB 0.826 42.836 42.059 -0.081 0.000 1.142 288 L HN 0.084 nan 8.230 nan 0.000 0.443 289 V N 5.398 125.231 119.914 -0.135 0.000 2.318 289 V HA 0.354 4.474 4.120 -0.000 0.000 0.271 289 V C 0.303 176.199 176.094 -0.331 0.000 1.030 289 V CA -0.257 61.893 62.300 -0.250 0.000 0.844 289 V CB 0.892 32.616 31.823 -0.164 0.000 1.015 289 V HN 0.494 nan 8.190 nan 0.000 0.460 290 I N 5.129 125.388 120.570 -0.517 0.000 2.385 290 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 290 I C -0.876 174.957 176.117 -0.474 0.000 0.988 290 I CA -0.594 60.453 61.300 -0.421 0.000 1.265 290 I CB 1.290 38.999 38.000 -0.485 0.000 1.388 290 I HN 0.448 nan 8.210 nan 0.000 0.480 291 Y N 3.847 124.137 120.300 -0.017 0.000 2.341 291 Y HA 0.294 4.844 4.550 -0.001 0.000 0.338 291 Y C 0.005 175.949 175.900 0.072 0.000 0.965 291 Y CA -0.953 57.172 58.100 0.042 0.000 1.108 291 Y CB 1.201 39.686 38.460 0.043 0.000 1.180 291 Y HN 0.561 nan 8.280 nan 0.000 0.458 292 D N 1.063 121.590 120.400 0.211 0.000 2.569 292 D HA 0.531 5.171 4.640 -0.000 0.000 0.266 292 D C -0.439 175.936 176.300 0.124 0.000 1.164 292 D CA -1.235 52.855 54.000 0.150 0.000 1.071 292 D CB 0.751 41.621 40.800 0.117 0.000 1.183 292 D HN 0.482 nan 8.370 nan 0.000 0.613 293 A N -0.502 122.367 122.820 0.083 0.000 2.785 293 A HA 0.462 4.782 4.320 -0.000 0.000 0.294 293 A C 0.520 178.138 177.584 0.055 0.000 1.597 293 A CA 0.439 52.512 52.037 0.061 0.000 1.283 293 A CB -1.232 17.794 19.000 0.042 0.000 1.088 293 A HN 0.878 nan 8.150 nan 0.000 0.568 294 S N 0.579 116.319 115.700 0.067 0.000 3.446 294 S HA -0.049 4.421 4.470 -0.000 0.000 0.129 294 S C 0.598 175.247 174.600 0.081 0.000 0.819 294 S CA 0.322 58.557 58.200 0.060 0.000 1.474 294 S CB -1.778 61.454 63.200 0.054 0.000 1.037 294 S HN 1.278 nan 8.310 nan 0.000 0.680 295 L N -0.364 120.925 121.223 0.110 0.000 4.988 295 L HA -0.254 4.086 4.340 -0.000 0.000 0.439 295 L C 0.013 177.026 176.870 0.238 0.000 1.080 295 L CA 1.451 56.377 54.840 0.143 0.000 1.018 295 L CB -2.119 39.980 42.059 0.067 0.000 1.945 295 L HN 0.484 nan 8.230 nan 0.000 0.782 296 Q N 0.297 120.204 119.800 0.179 0.000 2.260 296 Q HA 0.752 5.092 4.340 -0.000 0.000 0.238 296 Q C 0.247 176.313 176.000 0.109 0.000 0.948 296 Q CA 0.601 56.492 55.803 0.147 0.000 0.895 296 Q CB 1.893 30.679 28.738 0.081 0.000 1.218 296 Q HN 0.313 nan 8.270 nan 0.000 0.470 297 A N 1.647 124.444 122.820 -0.039 0.000 2.454 297 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 297 A C -1.162 176.351 177.584 -0.118 0.000 1.079 297 A CA -0.734 51.126 52.037 -0.294 0.000 0.731 297 A CB 1.356 19.732 19.000 -1.040 0.000 1.299 297 A HN 0.871 nan 8.150 nan 0.000 0.413 298 H N 0.001 118.939 119.070 -0.220 0.000 2.821 298 H HA 0.832 5.388 4.556 -0.000 0.000 0.373 298 H C -0.455 174.788 175.328 -0.141 0.000 1.165 298 H CA -0.322 55.644 56.048 -0.136 0.000 1.154 298 H CB 1.458 31.168 29.762 -0.088 0.000 1.765 298 H HN 0.830 nan 8.280 nan 0.000 0.549 299 A N 1.609 124.353 122.820 -0.126 0.000 2.286 299 A HA 0.435 4.755 4.320 -0.000 0.000 0.286 299 A C -0.167 177.362 177.584 -0.091 0.000 1.097 299 A CA -0.655 51.289 52.037 -0.155 0.000 0.821 299 A CB 0.959 19.914 19.000 -0.076 0.000 1.076 299 A HN 0.791 nan 8.150 nan 0.000 0.490 300 Q N 0.318 120.059 119.800 -0.098 0.000 2.315 300 Q HA 0.571 4.911 4.340 -0.000 0.000 0.273 300 Q C -0.655 175.325 176.000 -0.033 0.000 1.053 300 Q CA -0.771 55.009 55.803 -0.040 0.000 0.817 300 Q CB 1.970 30.677 28.738 -0.051 0.000 1.326 300 Q HN 1.163 nan 8.270 nan 0.000 0.423 301 A N 2.456 125.268 122.820 -0.013 0.000 2.540 301 A HA 0.265 4.585 4.320 -0.000 0.000 0.239 301 A C -0.120 177.456 177.584 -0.014 0.000 1.061 301 A CA 0.370 52.401 52.037 -0.010 0.000 0.758 301 A CB 0.199 19.198 19.000 -0.001 0.000 0.991 301 A HN 0.682 nan 8.150 nan 0.000 0.502 302 T N 5.313 119.860 114.554 -0.011 0.000 2.817 302 T HA 0.450 4.800 4.350 -0.000 0.000 0.293 302 T C -2.217 172.481 174.700 -0.003 0.000 0.964 302 T CA -0.476 61.618 62.100 -0.009 0.000 1.085 302 T CB 0.712 69.581 68.868 0.001 0.000 0.921 302 T HN 0.528 nan 8.240 nan 0.000 0.502 303 P HA 0.130 nan 4.420 nan 0.000 0.270 303 P C -0.328 176.980 177.300 0.013 0.000 1.223 303 P CA -0.551 62.553 63.100 0.006 0.000 0.785 303 P CB 0.368 32.069 31.700 0.001 0.000 0.923 304 Q N 0.552 120.364 119.800 0.020 0.000 2.306 304 Q HA 0.550 4.890 4.340 -0.000 0.000 0.241 304 Q C 0.021 176.032 176.000 0.019 0.000 0.948 304 Q CA -0.783 55.023 55.803 0.005 0.000 0.886 304 Q CB 0.701 29.447 28.738 0.013 0.000 1.227 304 Q HN 0.493 nan 8.270 nan 0.000 0.457 305 G N 0.754 109.534 108.800 -0.034 0.000 2.462 305 G HA2 0.460 4.420 3.960 -0.000 0.000 0.319 305 G HA3 0.460 4.420 3.960 -0.000 0.000 0.319 305 G C -1.288 173.598 174.900 -0.023 0.000 1.171 305 G CA -0.388 44.719 45.100 0.013 0.000 0.920 305 G HN 0.760 nan 8.290 nan 0.000 0.499 306 D N -0.853 119.640 120.400 0.155 0.000 2.349 306 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 306 D C 0.968 177.461 176.300 0.322 0.000 1.323 306 D CA -0.495 53.679 54.000 0.290 0.000 0.917 306 D CB 0.447 41.429 40.800 0.303 0.000 1.524 306 D HN 0.437 nan 8.370 nan 0.000 0.505 307 Q N 1.526 121.568 119.800 0.404 0.000 2.515 307 Q HA 0.064 4.404 4.340 -0.000 0.000 0.212 307 Q C 1.078 177.207 176.000 0.217 0.000 0.970 307 Q CA 0.239 56.235 55.803 0.321 0.000 0.941 307 Q CB 0.207 29.169 28.738 0.373 0.000 0.998 307 Q HN 0.301 nan 8.270 nan 0.000 0.518 308 R N 0.469 121.125 120.500 0.259 0.000 2.189 308 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 308 R C 1.972 178.268 176.300 -0.008 0.000 1.092 308 R CA 0.871 57.080 56.100 0.181 0.000 0.989 308 R CB 0.017 30.387 30.300 0.117 0.000 0.876 308 R HN 0.370 nan 8.270 nan 0.000 0.457 309 Q N -0.296 119.343 119.800 -0.268 0.000 2.234 309 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 309 Q C 1.640 177.191 176.000 -0.748 0.000 0.980 309 Q CA 1.407 56.851 55.803 -0.599 0.000 0.869 309 Q CB -0.263 27.793 28.738 -1.137 0.000 0.912 309 Q HN 0.474 nan 8.270 nan 0.000 0.436 310 Y N 0.156 119.913 120.300 -0.905 0.000 2.145 310 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 310 Y C 0.678 176.389 175.900 -0.315 0.000 1.145 310 Y CA 1.021 58.739 58.100 -0.636 0.000 1.148 310 Y CB -0.180 38.092 38.460 -0.314 0.000 0.981 310 Y HN -0.022 nan 8.280 nan 0.000 0.507 314 I N 1.348 121.733 120.570 -0.308 0.000 2.208 314 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 314 I C 2.590 178.615 176.117 -0.153 0.000 1.097 314 I CA 1.775 62.901 61.300 -0.289 0.000 1.363 314 I CB -0.956 36.804 38.000 -0.400 0.000 1.051 314 I HN 0.404 nan 8.210 nan 0.000 0.413 315 R N 1.089 121.535 120.500 -0.090 0.000 2.082 315 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 315 R C 1.884 178.143 176.300 -0.067 0.000 1.136 315 R CA 2.231 58.300 56.100 -0.051 0.000 0.935 315 R CB -0.226 30.066 30.300 -0.015 0.000 0.842 315 R HN 0.279 nan 8.270 nan 0.000 0.430 316 D N 0.357 120.719 120.400 -0.063 0.000 2.133 316 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 316 D C 1.760 178.024 176.300 -0.060 0.000 0.997 316 D CA 1.634 55.603 54.000 -0.052 0.000 0.840 316 D CB -0.354 40.421 40.800 -0.041 0.000 0.947 316 D HN 0.449 nan 8.370 nan 0.000 0.452 317 A N 0.452 123.224 122.820 -0.081 0.000 1.902 317 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 317 A C 2.111 179.631 177.584 -0.107 0.000 1.181 317 A CA 0.891 52.879 52.037 -0.082 0.000 0.623 317 A CB -0.605 18.338 19.000 -0.094 0.000 0.818 317 A HN 0.153 nan 8.150 nan 0.000 0.443 318 L N -0.335 120.798 121.223 -0.149 0.000 2.201 318 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 318 L C 1.772 178.574 176.870 -0.115 0.000 1.105 318 L CA 1.673 56.386 54.840 -0.212 0.000 0.775 318 L CB -0.423 41.485 42.059 -0.251 0.000 0.913 318 L HN 0.322 nan 8.230 nan 0.000 0.440 319 K N -0.677 119.680 120.400 -0.072 0.000 2.504 319 K HA 0.232 4.552 4.320 -0.000 0.000 0.199 319 K C 1.175 177.758 176.600 -0.028 0.000 1.028 319 K CA 0.529 56.793 56.287 -0.039 0.000 1.164 319 K CB -0.225 32.257 32.500 -0.030 0.000 0.877 319 K HN 0.322 nan 8.250 nan 0.000 0.508 320 G N 1.852 110.631 108.800 -0.035 0.000 2.180 320 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 320 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 320 G C 0.733 175.624 174.900 -0.016 0.000 0.989 320 G CA 0.769 45.857 45.100 -0.019 0.000 0.692 320 G HN 0.480 nan 8.290 nan 0.000 0.526 321 Q N -0.643 119.145 119.800 -0.021 0.000 2.187 321 Q HA 0.307 4.647 4.340 -0.000 0.000 0.199 321 Q C 1.702 177.695 176.000 -0.012 0.000 0.957 321 Q CA 1.382 57.176 55.803 -0.015 0.000 0.857 321 Q CB 0.225 28.953 28.738 -0.017 0.000 0.929 321 Q HN 0.963 nan 8.270 nan 0.000 0.453 322 I N -4.998 115.562 120.570 -0.017 0.000 3.352 322 I HA 0.734 4.904 4.170 -0.000 0.000 0.316 322 I C -1.358 174.753 176.117 -0.011 0.000 1.214 322 I CA -1.641 59.654 61.300 -0.009 0.000 0.934 322 I CB 1.492 39.489 38.000 -0.005 0.000 1.310 322 I HN -0.241 nan 8.210 nan 0.000 0.475 323 A N 1.811 124.631 122.820 0.000 0.000 2.302 323 A HA 0.367 4.687 4.320 -0.000 0.000 0.285 323 A C 0.014 177.595 177.584 -0.005 0.000 1.105 323 A CA -0.419 51.620 52.037 0.003 0.000 0.816 323 A CB 0.285 19.297 19.000 0.019 0.000 1.067 323 A HN 0.792 nan 8.150 nan 0.000 0.489 324 N N 1.654 120.347 118.700 -0.011 0.000 2.223 324 N HA -0.047 4.693 4.740 -0.000 0.000 0.271 324 N C -1.272 174.235 175.510 -0.005 0.000 1.315 324 N CA -0.821 52.214 53.050 -0.026 0.000 0.835 324 N CB 0.723 39.204 38.487 -0.010 0.000 1.066 324 N HN 0.370 nan 8.380 nan 0.000 0.486 325 P HA -0.045 nan 4.420 nan 0.000 0.229 325 P C -0.258 177.097 177.300 0.092 0.000 1.160 325 P CA 0.724 63.854 63.100 0.050 0.000 0.777 325 P CB 0.521 32.246 31.700 0.042 0.000 0.814 326 V N 2.590 122.544 119.914 0.066 0.000 2.462 326 V HA 0.220 4.339 4.120 -0.000 0.000 0.257 326 V C -2.476 173.652 176.094 0.056 0.000 0.944 326 V CA -1.881 60.484 62.300 0.109 0.000 0.903 326 V CB 1.372 33.353 31.823 0.265 0.000 1.128 326 V HN 0.018 nan 8.190 nan 0.000 0.486 327 P HA 0.142 nan 4.420 nan 0.000 0.268 327 P C -1.878 175.427 177.300 0.008 0.000 1.205 327 P CA -1.046 62.067 63.100 0.022 0.000 0.771 327 P CB 0.850 32.568 31.700 0.030 0.000 0.858 328 P HA -0.143 nan 4.420 nan 0.000 0.220 328 P C 1.490 178.832 177.300 0.070 0.000 1.144 328 P CA 0.819 63.898 63.100 -0.034 0.000 0.800 328 P CB 0.005 31.737 31.700 0.054 0.000 0.772 329 V N 0.320 120.276 119.914 0.071 0.000 2.970 329 V HA -0.147 3.973 4.120 -0.000 0.000 0.260 329 V C 2.132 178.254 176.094 0.046 0.000 1.100 329 V CA 1.636 63.982 62.300 0.076 0.000 1.122 329 V CB -0.897 30.961 31.823 0.057 0.000 0.721 329 V HN 0.080 nan 8.190 nan 0.000 0.483 330 E N 0.267 120.479 120.200 0.019 0.000 2.170 330 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 330 E C 2.206 178.786 176.600 -0.033 0.000 0.981 330 E CA 1.008 57.392 56.400 -0.028 0.000 0.830 330 E CB -0.197 29.471 29.700 -0.054 0.000 0.775 330 E HN 0.661 nan 8.360 nan 0.000 0.470 331 A N 1.199 124.042 122.820 0.037 0.000 2.016 331 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 331 A C 2.106 179.808 177.584 0.196 0.000 1.162 331 A CA 0.496 52.622 52.037 0.147 0.000 0.662 331 A CB -0.254 18.740 19.000 -0.009 0.000 0.812 331 A HN 0.174 nan 8.150 nan 0.000 0.450 332 L N -0.185 121.156 121.223 0.196 0.000 2.056 332 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 332 L C 2.644 179.574 176.870 0.099 0.000 1.078 332 L CA 2.026 56.983 54.840 0.196 0.000 0.749 332 L CB -0.695 41.465 42.059 0.168 0.000 0.901 332 L HN 0.320 nan 8.230 nan 0.000 0.433 333 A N -0.938 121.913 122.820 0.051 0.000 1.933 333 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 333 A C 1.419 178.996 177.584 -0.011 0.000 1.175 333 A CA 1.265 53.307 52.037 0.008 0.000 0.628 333 A CB -1.010 17.977 19.000 -0.023 0.000 0.814 333 A HN 0.221 nan 8.150 nan 0.000 0.444 337 V N 0.950 120.891 119.914 0.045 0.000 2.307 337 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 337 V C 2.400 178.603 176.094 0.181 0.000 1.045 337 V CA 2.171 64.518 62.300 0.078 0.000 1.024 337 V CB -0.734 31.121 31.823 0.054 0.000 0.651 337 V HN 0.544 nan 8.190 nan 0.000 0.449 338 L N 0.294 121.598 121.223 0.135 0.000 2.012 338 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 338 L C 2.411 179.498 176.870 0.361 0.000 1.073 338 L CA 2.068 57.028 54.840 0.200 0.000 0.748 338 L CB -0.638 41.353 42.059 -0.114 0.000 0.891 338 L HN 0.369 nan 8.230 nan 0.000 0.431 339 E N -1.080 119.242 120.200 0.203 0.000 2.107 339 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 339 E C 2.178 178.867 176.600 0.149 0.000 0.982 339 E CA 0.908 57.417 56.400 0.181 0.000 0.809 339 E CB -0.252 29.520 29.700 0.119 0.000 0.756 339 E HN 0.627 nan 8.360 nan 0.000 0.459 340 A N 1.391 124.284 122.820 0.121 0.000 1.933 340 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 340 A C 2.368 179.988 177.584 0.060 0.000 1.175 340 A CA 1.610 53.690 52.037 0.071 0.000 0.628 340 A CB -0.594 18.432 19.000 0.044 0.000 0.814 340 A HN 0.297 nan 8.150 nan 0.000 0.444 341 A N -0.510 122.376 122.820 0.109 0.000 1.902 341 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 341 A C 2.202 179.740 177.584 -0.076 0.000 1.181 341 A CA 1.814 53.832 52.037 -0.032 0.000 0.623 341 A CB -0.877 18.056 19.000 -0.111 0.000 0.818 341 A HN 0.409 nan 8.150 nan 0.000 0.443 342 V N -0.088 119.863 119.914 0.062 0.000 2.427 342 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 342 V C 2.601 178.711 176.094 0.027 0.000 1.051 342 V CA 2.062 64.394 62.300 0.053 0.000 1.048 342 V CB -0.822 31.100 31.823 0.164 0.000 0.666 342 V HN 0.500 nan 8.190 nan 0.000 0.456 343 R N -0.161 120.361 120.500 0.036 0.000 2.081 343 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 343 R C 2.698 178.998 176.300 0.000 0.000 1.131 343 R CA 1.635 57.747 56.100 0.020 0.000 0.960 343 R CB -0.545 29.769 30.300 0.023 0.000 0.856 343 R HN 0.496 nan 8.270 nan 0.000 0.436 344 S N 0.329 116.021 115.700 -0.014 0.000 2.368 344 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 344 S C 2.017 176.600 174.600 -0.028 0.000 1.030 344 S CA 1.215 59.400 58.200 -0.026 0.000 0.999 344 S CB -0.052 63.122 63.200 -0.044 0.000 0.844 344 S HN 0.434 nan 8.310 nan 0.000 0.459 345 A N 0.928 123.722 122.820 -0.042 0.000 1.898 345 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 345 A C 2.012 179.590 177.584 -0.010 0.000 1.181 345 A CA 1.578 53.595 52.037 -0.033 0.000 0.620 345 A CB -0.644 18.321 19.000 -0.058 0.000 0.819 345 A HN 0.693 nan 8.150 nan 0.000 0.442 346 E N -0.072 120.125 120.200 -0.005 0.000 2.107 346 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 346 E C 2.225 178.824 176.600 -0.000 0.000 0.982 346 E CA 1.323 57.723 56.400 0.001 0.000 0.809 346 E CB -0.086 29.618 29.700 0.007 0.000 0.756 346 E HN 0.767 nan 8.360 nan 0.000 0.459 347 S N -0.373 115.326 115.700 -0.002 0.000 2.503 347 S HA 0.246 4.716 4.470 -0.000 0.000 0.217 347 S C 1.066 175.664 174.600 -0.003 0.000 0.999 347 S CA 0.174 58.373 58.200 -0.002 0.000 0.914 347 S CB 0.340 63.539 63.200 -0.002 0.000 0.782 347 S HN 0.344 nan 8.310 nan 0.000 0.520 351 Q N 1.006 120.788 119.800 -0.030 0.000 2.351 351 Q HA 0.730 5.070 4.340 -0.000 0.000 0.273 351 Q C -0.371 175.610 176.000 -0.032 0.000 1.077 351 Q CA -0.499 55.290 55.803 -0.023 0.000 0.843 351 Q CB 2.545 31.276 28.738 -0.011 0.000 1.367 351 Q HN 0.819 nan 8.270 nan 0.000 0.449 352 T N 0.111 114.649 114.554 -0.026 0.000 2.950 352 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 352 T C -0.421 174.266 174.700 -0.022 0.000 1.035 352 T CA -0.614 61.465 62.100 -0.034 0.000 1.028 352 T CB 0.611 69.460 68.868 -0.031 0.000 1.109 352 T HN 0.332 nan 8.240 nan 0.000 0.514 353 L N 2.994 124.200 121.223 -0.028 0.000 2.319 353 L HA 0.306 4.646 4.340 -0.000 0.000 0.280 353 L C 0.460 177.328 176.870 -0.004 0.000 1.099 353 L CA -0.484 54.348 54.840 -0.014 0.000 0.828 353 L CB 0.500 42.544 42.059 -0.024 0.000 1.150 353 L HN 0.622 nan 8.230 nan 0.000 0.442 354 D N 5.120 125.524 120.400 0.007 0.000 2.688 354 D HA 0.246 4.886 4.640 -0.000 0.000 0.228 354 D C -0.653 175.655 176.300 0.013 0.000 1.116 354 D CA 0.140 54.146 54.000 0.010 0.000 1.023 354 D CB -0.198 40.612 40.800 0.016 0.000 1.100 354 D HN 0.303 nan 8.370 nan 0.000 0.487 355 L N 2.091 123.319 121.223 0.009 0.000 2.343 355 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 355 L C 0.841 177.718 176.870 0.011 0.000 0.996 355 L CA -0.872 53.975 54.840 0.013 0.000 0.831 355 L CB 1.718 43.782 42.059 0.010 0.000 1.232 355 L HN 0.128 nan 8.230 nan 0.000 0.413 356 S N 0.392 116.101 115.700 0.015 0.000 2.589 356 S HA -0.024 4.446 4.470 -0.000 0.000 0.256 356 S C 0.567 175.176 174.600 0.014 0.000 1.383 356 S CA -0.259 57.949 58.200 0.014 0.000 0.983 356 S CB 0.749 63.959 63.200 0.016 0.000 0.908 356 S HN 0.616 nan 8.310 nan 0.000 0.572 357 D N 0.740 121.148 120.400 0.013 0.000 2.117 357 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 357 D C 1.493 177.804 176.300 0.018 0.000 0.987 357 D CA 1.522 55.530 54.000 0.014 0.000 0.829 357 D CB -0.397 40.410 40.800 0.013 0.000 0.961 357 D HN 0.581 nan 8.370 nan 0.000 0.460 358 D N 0.829 121.240 120.400 0.020 0.000 2.097 358 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 358 D C 1.893 178.209 176.300 0.026 0.000 0.989 358 D CA 0.812 54.826 54.000 0.023 0.000 0.827 358 D CB -0.195 40.620 40.800 0.024 0.000 0.966 358 D HN 0.401 nan 8.370 nan 0.000 0.456 359 E N 0.878 121.094 120.200 0.027 0.000 2.049 359 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 359 E C 2.262 178.877 176.600 0.025 0.000 1.007 359 E CA 0.947 57.364 56.400 0.029 0.000 0.809 359 E CB -0.121 29.597 29.700 0.030 0.000 0.749 359 E HN 0.249 nan 8.360 nan 0.000 0.450 360 R N 0.602 121.114 120.500 0.019 0.000 2.105 360 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 360 R C 2.316 178.631 176.300 0.025 0.000 1.135 360 R CA 1.295 57.405 56.100 0.016 0.000 0.967 360 R CB -0.350 29.957 30.300 0.011 0.000 0.861 360 R HN 0.130 nan 8.270 nan 0.000 0.442 361 N N 0.264 118.981 118.700 0.028 0.000 2.084 361 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 361 N C 1.416 176.950 175.510 0.040 0.000 1.030 361 N CA 1.905 54.975 53.050 0.033 0.000 0.849 361 N CB -0.317 38.187 38.487 0.030 0.000 1.012 361 N HN 0.046 nan 8.380 nan 0.000 0.423 362 T N 1.671 116.247 114.554 0.037 0.000 2.684 362 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 362 T C 2.033 176.761 174.700 0.047 0.000 1.036 362 T CA 1.147 63.272 62.100 0.042 0.000 1.148 362 T CB -0.343 68.548 68.868 0.039 0.000 0.863 362 T HN 0.178 nan 8.240 nan 0.000 0.436 363 L N 0.328 121.573 121.223 0.037 0.000 2.042 363 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 363 L C 2.898 179.803 176.870 0.058 0.000 1.076 363 L CA 1.385 56.243 54.840 0.031 0.000 0.749 363 L CB -0.517 41.544 42.059 0.004 0.000 0.893 363 L HN 0.180 nan 8.230 nan 0.000 0.432 364 R N 0.699 121.236 120.500 0.062 0.000 2.075 364 R HA -0.229 4.111 4.340 -0.000 0.000 0.230 364 R C 2.352 178.723 176.300 0.120 0.000 1.140 364 R CA 2.199 58.355 56.100 0.093 0.000 0.928 364 R CB -0.253 30.089 30.300 0.070 0.000 0.834 364 R HN 0.570 nan 8.270 nan 0.000 0.429 365 E N -0.854 119.400 120.200 0.090 0.000 2.085 365 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 365 E C 1.897 178.568 176.600 0.117 0.000 0.994 365 E CA 1.468 57.922 56.400 0.090 0.000 0.801 365 E CB -0.724 29.015 29.700 0.065 0.000 0.743 365 E HN 0.481 nan 8.360 nan 0.000 0.453 366 G N 0.418 109.282 108.800 0.106 0.000 2.462 366 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 366 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 366 G C 1.248 176.214 174.900 0.109 0.000 1.121 366 G CA 1.006 46.173 45.100 0.111 0.000 0.758 366 G HN 0.423 nan 8.290 nan 0.000 0.559 367 H N -0.012 119.044 119.070 -0.024 0.000 2.547 367 H HA 0.229 4.785 4.556 -0.000 0.000 0.274 367 H C 0.425 175.692 175.328 -0.100 0.000 1.024 367 H CA -0.057 55.905 56.048 -0.144 0.000 1.155 367 H CB -0.886 28.829 29.762 -0.078 0.000 1.344 367 H HN 0.630 nan 8.280 nan 0.000 0.598 368 H N 0.000 119.034 119.070 -0.060 0.000 2.539 368 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 368 H CA 0.000 55.995 56.048 -0.088 0.000 1.023 368 H CB 0.000 29.663 29.762 -0.165 0.000 1.292 368 H HN 0.000 nan 8.280 nan 0.000 0.496