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 1umf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTLGRFLRL TTFGESHGDV IGGVLDGMPS GIKIDYALLE NEMKRRQGGR DATA SEQUENCE NVFITPRKED DKVEITSGVF EDFSTGTPIG FLIHNQRARS KDYDNIKNLF DATA SEQUENCE RPSHADFTYF HKYGIRDFRG GGRSSARESA IRVAAGAFAK MLLREIGIVC DATA SEQUENCE ESGIIEIGGI KAKNYDFNHA LKSEIFALDE EQEEAQKTAI QNAIKNHDSI DATA SEQUENCE GGVALIRARS IKTNQKLPIG LGQGLYAKLD AKIAEAMMGL NGVKAVEIGK DATA SEQUENCE GVESSLLKGS EYNDLMDQKG FLSNRSGGVL GGMSNGEEII VRVHFKPTPS DATA SEQUENCE IFQPQRTIDI NGNECECLLK GRHDPCIAIR GSVVCESLLA LVLADMVLLN DATA SEQUENCE LTSKIEYLKT IYNEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 N N 1.507 120.239 118.700 0.053 0.000 2.251 2 N HA 0.192 4.932 4.740 -0.000 0.000 0.217 2 N C -1.051 174.489 175.510 0.051 0.000 1.124 2 N CA -0.162 52.924 53.050 0.059 0.000 0.843 2 N CB 0.518 39.037 38.487 0.053 0.000 1.024 2 N HN 0.601 nan 8.380 nan 0.000 0.501 3 T N 1.371 115.950 114.554 0.042 0.000 2.812 3 T HA 0.427 4.777 4.350 -0.000 0.000 0.282 3 T C -0.935 173.789 174.700 0.039 0.000 0.990 3 T CA -0.609 61.511 62.100 0.034 0.000 0.960 3 T CB 1.925 70.804 68.868 0.017 0.000 0.948 3 T HN 0.161 nan 8.240 nan 0.000 0.438 4 L N 3.188 124.436 121.223 0.043 0.000 2.322 4 L HA 0.840 5.180 4.340 -0.000 0.000 0.281 4 L C 0.172 177.068 176.870 0.043 0.000 1.014 4 L CA 0.770 55.639 54.840 0.048 0.000 0.815 4 L CB 0.681 42.775 42.059 0.059 0.000 1.247 4 L HN 0.961 nan 8.230 nan 0.000 0.421 5 G N 3.534 112.362 108.800 0.046 0.000 2.587 5 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 5 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 5 G C -0.391 174.539 174.900 0.050 0.000 1.236 5 G CA -0.046 45.084 45.100 0.051 0.000 0.820 5 G HN 0.935 nan 8.290 nan 0.000 0.645 6 R N 0.225 120.772 120.500 0.079 0.000 2.121 6 R HA 0.486 4.826 4.340 -0.000 0.000 0.206 6 R C 1.885 178.262 176.300 0.128 0.000 1.094 6 R CA 1.983 58.142 56.100 0.098 0.000 1.055 6 R CB -0.274 30.098 30.300 0.120 0.000 0.964 6 R HN 0.714 nan 8.270 nan 0.000 0.473 7 F N -0.987 118.983 119.950 0.033 0.000 2.577 7 F HA 0.382 4.908 4.527 -0.000 0.000 0.276 7 F C -0.231 175.586 175.800 0.028 0.000 1.032 7 F CA -0.448 57.570 58.000 0.030 0.000 1.297 7 F CB 0.409 39.428 39.000 0.030 0.000 1.061 7 F HN -0.033 nan 8.300 nan 0.000 0.680 8 L N 3.637 124.919 121.223 0.098 0.000 2.302 8 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 8 L C -0.597 176.267 176.870 -0.010 0.000 1.090 8 L CA 0.137 54.996 54.840 0.032 0.000 0.866 8 L CB -0.095 42.029 42.059 0.109 0.000 1.244 8 L HN 0.000 nan 8.230 nan 0.000 0.435 9 R N 5.031 125.480 120.500 -0.084 0.000 2.265 9 R HA 0.450 4.789 4.340 -0.000 0.000 0.328 9 R C -1.054 175.234 176.300 -0.019 0.000 0.969 9 R CA -1.003 55.068 56.100 -0.049 0.000 0.832 9 R CB 1.497 31.744 30.300 -0.089 0.000 1.139 9 R HN 0.471 nan 8.270 nan 0.000 0.457 10 L N 2.444 123.680 121.223 0.021 0.000 2.265 10 L HA 0.358 4.698 4.340 -0.000 0.000 0.288 10 L C -0.730 176.159 176.870 0.032 0.000 1.058 10 L CA 0.470 55.337 54.840 0.046 0.000 0.809 10 L CB 1.736 43.849 42.059 0.090 0.000 1.179 10 L HN 0.503 nan 8.230 nan 0.000 0.429 11 T N 3.444 118.004 114.554 0.010 0.000 2.824 11 T HA 0.459 4.809 4.350 -0.000 0.000 0.282 11 T C -0.319 174.398 174.700 0.028 0.000 0.993 11 T CA -0.409 61.705 62.100 0.022 0.000 0.967 11 T CB 1.454 70.331 68.868 0.015 0.000 0.960 11 T HN 0.726 nan 8.240 nan 0.000 0.441 12 T N 1.132 115.729 114.554 0.072 0.000 2.940 12 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 12 T C 0.296 175.142 174.700 0.243 0.000 1.033 12 T CA -0.754 61.408 62.100 0.104 0.000 1.033 12 T CB 0.383 69.304 68.868 0.088 0.000 1.079 12 T HN 0.365 nan 8.240 nan 0.000 0.496 13 F N 2.458 122.368 119.950 -0.067 0.000 2.771 13 F HA 0.314 4.841 4.527 -0.000 0.000 0.299 13 F C 1.968 177.748 175.800 -0.033 0.000 1.177 13 F CA 0.397 58.361 58.000 -0.061 0.000 1.450 13 F CB -1.127 37.828 39.000 -0.075 0.000 1.114 13 F HN 0.995 nan 8.300 nan 0.000 0.587 14 G N 0.714 109.615 108.800 0.169 0.000 2.796 14 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 14 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 14 G C -0.280 174.681 174.900 0.101 0.000 1.381 14 G CA -0.493 44.673 45.100 0.110 0.000 0.867 14 G HN 0.273 nan 8.290 nan 0.000 0.552 15 E N 0.044 120.294 120.200 0.083 0.000 2.480 15 E HA 0.413 4.763 4.350 -0.000 0.000 0.258 15 E C 0.451 177.091 176.600 0.067 0.000 0.984 15 E CA 0.600 57.041 56.400 0.069 0.000 0.930 15 E CB 0.743 30.454 29.700 0.018 0.000 0.936 15 E HN 1.611 nan 8.360 nan 0.000 0.466 16 S N 1.942 117.704 115.700 0.103 0.000 2.607 16 S HA 0.440 4.910 4.470 -0.000 0.000 0.273 16 S C -0.201 174.510 174.600 0.186 0.000 1.148 16 S CA -0.983 57.288 58.200 0.119 0.000 0.833 16 S CB 1.206 64.432 63.200 0.044 0.000 1.130 16 S HN 0.744 nan 8.310 nan 0.000 0.470 17 H N -0.479 118.598 119.070 0.011 0.000 2.549 17 H HA 0.450 5.006 4.556 -0.000 0.000 0.253 17 H C 0.380 175.727 175.328 0.031 0.000 1.170 17 H CA -0.300 55.762 56.048 0.024 0.000 0.943 17 H CB -0.407 29.364 29.762 0.016 0.000 1.849 17 H HN 0.779 nan 8.280 nan 0.000 0.603 18 G N 0.585 109.334 108.800 -0.085 0.000 2.613 18 G HA2 0.147 4.107 3.960 -0.000 0.000 0.303 18 G HA3 0.147 4.107 3.960 -0.000 0.000 0.303 18 G C 0.529 175.438 174.900 0.016 0.000 1.312 18 G CA -0.221 44.841 45.100 -0.064 0.000 1.036 18 G HN 0.243 nan 8.290 nan 0.000 0.513 19 D N -1.631 118.789 120.400 0.033 0.000 2.355 19 D HA -0.026 4.614 4.640 -0.000 0.000 0.218 19 D C 0.434 176.789 176.300 0.091 0.000 1.004 19 D CA 0.264 54.305 54.000 0.068 0.000 0.880 19 D CB 0.325 41.171 40.800 0.076 0.000 0.911 19 D HN 0.058 nan 8.370 nan 0.000 0.528 20 V N 1.230 121.182 119.914 0.062 0.000 2.638 20 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 20 V C -0.805 175.275 176.094 -0.024 0.000 1.052 20 V CA -1.104 61.205 62.300 0.015 0.000 0.885 20 V CB 2.068 33.927 31.823 0.060 0.000 0.999 20 V HN 0.028 nan 8.190 nan 0.000 0.424 21 I N 3.333 123.842 120.570 -0.102 0.000 2.545 21 I HA 0.929 5.099 4.170 -0.000 0.000 0.292 21 I C 0.220 176.150 176.117 -0.312 0.000 1.040 21 I CA 0.001 61.236 61.300 -0.108 0.000 1.068 21 I CB 1.773 39.752 38.000 -0.036 0.000 1.251 21 I HN 0.700 nan 8.210 nan 0.000 0.424 22 G N 3.837 112.259 108.800 -0.631 0.000 2.600 22 G HA2 0.864 4.824 3.960 -0.000 0.000 0.303 22 G HA3 0.864 4.824 3.960 -0.000 0.000 0.303 22 G C -0.987 173.288 174.900 -1.042 0.000 1.253 22 G CA -0.563 43.860 45.100 -1.128 0.000 0.974 22 G HN 1.047 nan 8.290 nan 0.000 0.483 23 G N -2.276 105.820 108.800 -1.173 0.000 2.646 23 G HA2 0.645 4.605 3.960 -0.000 0.000 0.291 23 G HA3 0.645 4.605 3.960 -0.000 0.000 0.291 23 G C -2.013 172.246 174.900 -1.067 0.000 1.445 23 G CA -0.240 44.299 45.100 -0.935 0.000 0.814 23 G HN 1.518 nan 8.290 nan 0.000 0.495 24 V N 0.561 120.173 119.914 -0.503 0.000 2.668 24 V HA 0.738 4.857 4.120 -0.000 0.000 0.304 24 V C -1.607 174.437 176.094 -0.084 0.000 1.071 24 V CA -0.848 61.279 62.300 -0.288 0.000 0.894 24 V CB 1.636 33.365 31.823 -0.156 0.000 1.008 24 V HN 0.936 nan 8.190 nan 0.000 0.425 25 L N 5.920 127.141 121.223 -0.004 0.000 2.276 25 L HA 0.739 5.079 4.340 -0.000 0.000 0.286 25 L C -0.613 176.215 176.870 -0.070 0.000 1.024 25 L CA 0.423 55.265 54.840 0.004 0.000 0.826 25 L CB 1.272 43.347 42.059 0.027 0.000 1.211 25 L HN 0.818 nan 8.230 nan 0.000 0.422 26 D N 2.769 123.119 120.400 -0.083 0.000 2.299 26 D HA 0.719 5.358 4.640 -0.000 0.000 0.243 26 D C 0.768 176.963 176.300 -0.175 0.000 0.982 26 D CA 0.650 54.574 54.000 -0.127 0.000 0.924 26 D CB 1.987 42.697 40.800 -0.149 0.000 1.238 26 D HN 0.736 nan 8.370 nan 0.000 0.484 27 G N 1.695 110.378 108.800 -0.194 0.000 2.176 27 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.232 27 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.232 27 G C 0.281 175.242 174.900 0.101 0.000 0.986 27 G CA -0.075 44.906 45.100 -0.198 0.000 0.643 27 G HN 0.403 nan 8.290 nan 0.000 0.522 28 M N 1.451 121.076 119.600 0.042 0.000 2.246 28 M HA 0.244 4.724 4.480 -0.000 0.000 0.350 28 M C -1.938 174.421 176.300 0.097 0.000 1.406 28 M CA -1.329 54.013 55.300 0.070 0.000 1.089 28 M CB 0.084 32.693 32.600 0.015 0.000 1.782 28 M HN -0.028 nan 8.290 nan 0.000 0.457 29 P HA 0.082 nan 4.420 nan 0.000 0.272 29 P C -0.431 176.917 177.300 0.080 0.000 1.230 29 P CA -0.285 62.870 63.100 0.092 0.000 0.788 29 P CB 0.473 32.213 31.700 0.067 0.000 0.949 30 S N 0.183 115.924 115.700 0.068 0.000 2.632 30 S HA 0.505 4.975 4.470 -0.000 0.000 0.267 30 S C 1.121 175.767 174.600 0.077 0.000 1.276 30 S CA 0.190 58.435 58.200 0.075 0.000 0.998 30 S CB 0.254 63.485 63.200 0.053 0.000 0.953 30 S HN 0.949 nan 8.310 nan 0.000 0.547 31 G N 0.254 109.120 108.800 0.111 0.000 2.157 31 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 31 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 31 G C -0.071 175.006 174.900 0.294 0.000 0.979 31 G CA 0.107 45.260 45.100 0.088 0.000 0.650 31 G HN 0.813 nan 8.290 nan 0.000 0.529 32 I N 1.244 121.994 120.570 0.301 0.000 2.352 32 I HA 0.244 4.413 4.170 -0.000 0.000 0.290 32 I C 0.894 177.142 176.117 0.219 0.000 1.036 32 I CA -0.563 60.881 61.300 0.241 0.000 1.336 32 I CB 1.282 39.359 38.000 0.128 0.000 1.407 32 I HN 0.082 nan 8.210 nan 0.000 0.497 33 K N 6.890 127.312 120.400 0.037 0.000 2.412 33 K HA 0.180 4.500 4.320 -0.000 0.000 0.281 33 K C -0.377 176.006 176.600 -0.362 0.000 1.027 33 K CA -0.493 55.453 56.287 -0.568 0.000 0.989 33 K CB 0.593 32.769 32.500 -0.540 0.000 0.935 33 K HN 0.433 nan 8.250 nan 0.000 0.475 34 I N 4.490 124.789 120.570 -0.452 0.000 2.347 34 I HA -0.020 4.150 4.170 -0.000 0.000 0.294 34 I C 0.207 175.971 176.117 -0.589 0.000 1.090 34 I CA -0.098 60.928 61.300 -0.457 0.000 1.314 34 I CB 0.369 38.046 38.000 -0.539 0.000 1.423 34 I HN 0.645 nan 8.210 nan 0.000 0.503 35 D N 6.493 126.630 120.400 -0.439 0.000 2.435 35 D HA 0.012 4.652 4.640 -0.000 0.000 0.230 35 D C 0.894 176.976 176.300 -0.363 0.000 1.215 35 D CA -0.148 53.653 54.000 -0.333 0.000 0.947 35 D CB 0.359 41.020 40.800 -0.231 0.000 1.048 35 D HN 0.301 nan 8.370 nan 0.000 0.512 36 Y N 2.057 122.268 120.300 -0.149 0.000 2.274 36 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 36 Y C 2.408 178.225 175.900 -0.137 0.000 1.145 36 Y CA 1.174 59.190 58.100 -0.141 0.000 1.203 36 Y CB -0.390 38.010 38.460 -0.101 0.000 0.984 36 Y HN 0.517 nan 8.280 nan 0.000 0.533 37 A N -0.155 122.673 122.820 0.013 0.000 1.902 37 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 37 A C 2.203 179.739 177.584 -0.080 0.000 1.181 37 A CA 1.638 53.658 52.037 -0.028 0.000 0.623 37 A CB -1.081 17.900 19.000 -0.031 0.000 0.818 37 A HN 0.413 nan 8.150 nan 0.000 0.443 38 L N -0.565 120.584 121.223 -0.122 0.000 1.989 38 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 38 L C 2.271 179.028 176.870 -0.188 0.000 1.071 38 L CA 2.303 57.050 54.840 -0.154 0.000 0.749 38 L CB -0.758 41.191 42.059 -0.184 0.000 0.890 38 L HN 0.349 nan 8.230 nan 0.000 0.431 39 L N 0.111 121.184 121.223 -0.250 0.000 1.990 39 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 39 L C 2.549 179.309 176.870 -0.184 0.000 1.072 39 L CA 2.476 57.138 54.840 -0.297 0.000 0.755 39 L CB -1.020 40.816 42.059 -0.372 0.000 0.889 39 L HN 0.620 nan 8.230 nan 0.000 0.432 40 E N -0.876 119.255 120.200 -0.116 0.000 2.085 40 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 40 E C 2.042 178.585 176.600 -0.096 0.000 0.994 40 E CA 1.491 57.843 56.400 -0.081 0.000 0.801 40 E CB -0.228 29.445 29.700 -0.044 0.000 0.743 40 E HN 0.650 nan 8.360 nan 0.000 0.453 41 N N 0.130 118.768 118.700 -0.103 0.000 2.188 41 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 41 N C 1.633 177.070 175.510 -0.122 0.000 1.018 41 N CA 1.254 54.239 53.050 -0.108 0.000 0.858 41 N CB 0.081 38.508 38.487 -0.100 0.000 0.989 41 N HN 0.147 nan 8.380 nan 0.000 0.426 42 E N -0.102 120.017 120.200 -0.133 0.000 2.077 42 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 42 E C 1.805 178.337 176.600 -0.112 0.000 0.989 42 E CA 0.884 57.203 56.400 -0.134 0.000 0.800 42 E CB -0.220 29.385 29.700 -0.158 0.000 0.746 42 E HN 0.481 nan 8.360 nan 0.000 0.452 43 M N 0.686 120.220 119.600 -0.109 0.000 2.159 43 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 43 M C 2.154 178.409 176.300 -0.074 0.000 1.063 43 M CA 1.216 56.468 55.300 -0.081 0.000 1.110 43 M CB -0.921 31.635 32.600 -0.073 0.000 1.374 43 M HN 0.021 nan 8.290 nan 0.000 0.411 44 K N 0.216 120.557 120.400 -0.097 0.000 2.001 44 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 44 K C 2.189 178.722 176.600 -0.110 0.000 1.048 44 K CA 1.152 57.365 56.287 -0.124 0.000 0.932 44 K CB 0.005 32.403 32.500 -0.170 0.000 0.715 44 K HN 0.185 nan 8.250 nan 0.000 0.437 45 R N 0.443 120.881 120.500 -0.102 0.000 2.103 45 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 45 R C 2.527 178.839 176.300 0.019 0.000 1.142 45 R CA 1.687 57.749 56.100 -0.063 0.000 0.960 45 R CB -0.415 29.795 30.300 -0.149 0.000 0.858 45 R HN 0.300 nan 8.270 nan 0.000 0.439 46 R N 1.401 121.891 120.500 -0.016 0.000 2.139 46 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 46 R C 1.035 177.365 176.300 0.050 0.000 1.145 46 R CA 1.438 57.550 56.100 0.019 0.000 0.976 46 R CB 0.003 30.301 30.300 -0.003 0.000 0.866 46 R HN 0.339 nan 8.270 nan 0.000 0.449 47 Q N -0.120 119.696 119.800 0.026 0.000 2.283 47 Q HA 0.088 4.428 4.340 -0.000 0.000 0.223 47 Q C 0.367 176.389 176.000 0.037 0.000 0.918 47 Q CA 0.330 56.145 55.803 0.019 0.000 0.952 47 Q CB 0.383 29.114 28.738 -0.012 0.000 1.030 47 Q HN 0.569 nan 8.270 nan 0.000 0.452 48 G N 1.272 110.138 108.800 0.110 0.000 2.449 48 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.304 48 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.304 48 G C 0.534 175.414 174.900 -0.032 0.000 0.962 48 G CA 0.006 45.140 45.100 0.056 0.000 0.943 48 G HN 0.584 nan 8.290 nan 0.000 0.514 49 G N -0.392 108.451 108.800 0.072 0.000 2.093 49 G HA2 0.327 4.287 3.960 -0.000 0.000 0.257 49 G HA3 0.327 4.287 3.960 -0.000 0.000 0.257 49 G C 0.833 175.800 174.900 0.111 0.000 1.004 49 G CA 0.857 45.981 45.100 0.040 0.000 0.949 49 G HN 1.170 nan 8.290 nan 0.000 0.400 50 R N 2.233 122.842 120.500 0.182 0.000 2.769 50 R HA 0.373 4.713 4.340 -0.000 0.000 0.117 50 R C 0.421 176.795 176.300 0.122 0.000 1.152 50 R CA -1.008 55.143 56.100 0.085 0.000 0.887 50 R CB 0.194 30.475 30.300 -0.031 0.000 1.099 50 R HN 0.352 nan 8.270 nan 0.000 0.398 51 N N 1.429 120.127 118.700 -0.002 0.000 2.431 51 N HA 0.100 4.840 4.740 -0.000 0.000 0.265 51 N C -0.735 174.677 175.510 -0.162 0.000 1.184 51 N CA 0.403 53.398 53.050 -0.091 0.000 0.943 51 N CB 0.249 38.694 38.487 -0.070 0.000 1.080 51 N HN 0.418 nan 8.380 nan 0.000 0.477 52 V N 2.908 122.575 119.914 -0.411 0.000 3.627 52 V HA -0.274 3.846 4.120 -0.000 0.000 0.518 52 V C -0.878 174.985 176.094 -0.385 0.000 0.682 52 V CA 1.022 63.020 62.300 -0.503 0.000 2.073 52 V CB -1.494 30.198 31.823 -0.219 0.000 2.489 52 V HN 0.733 nan 8.190 nan 0.000 0.513 53 F N 1.905 121.851 119.950 -0.007 0.000 2.725 53 F HA 0.823 5.349 4.527 -0.000 0.000 0.311 53 F C -0.906 174.893 175.800 -0.002 0.000 1.121 53 F CA -1.499 56.498 58.000 -0.004 0.000 0.978 53 F CB 0.838 39.838 39.000 -0.001 0.000 1.274 53 F HN 0.365 nan 8.300 nan 0.000 0.440 54 I N 1.329 122.052 120.570 0.254 0.000 2.676 54 I HA 0.425 4.594 4.170 -0.000 0.000 0.309 54 I C 0.305 176.501 176.117 0.131 0.000 0.990 54 I CA -1.165 60.231 61.300 0.159 0.000 1.168 54 I CB 2.202 40.252 38.000 0.083 0.000 1.343 54 I HN 0.868 nan 8.210 nan 0.000 0.482 55 T N 1.703 116.311 114.554 0.091 0.000 2.386 55 T HA -0.063 4.286 4.350 -0.000 0.000 0.219 55 T C -1.961 172.753 174.700 0.024 0.000 1.082 55 T CA -0.702 61.427 62.100 0.049 0.000 1.319 55 T CB -0.566 68.321 68.868 0.032 0.000 1.052 55 T HN 0.406 nan 8.240 nan 0.000 0.474 56 P HA -0.048 nan 4.420 nan 0.000 0.229 56 P C 1.574 178.868 177.300 -0.011 0.000 1.150 56 P CA 0.380 63.467 63.100 -0.022 0.000 0.765 56 P CB 0.078 31.740 31.700 -0.063 0.000 0.783 57 R N 1.807 122.304 120.500 -0.005 0.000 2.256 57 R HA -0.216 4.124 4.340 -0.000 0.000 0.216 57 R C 1.987 178.289 176.300 0.003 0.000 1.080 57 R CA 2.719 58.816 56.100 -0.004 0.000 0.848 57 R CB -0.431 29.867 30.300 -0.003 0.000 0.794 57 R HN 0.146 nan 8.270 nan 0.000 0.438 58 K N -0.473 119.930 120.400 0.006 0.000 2.365 58 K HA 0.010 4.330 4.320 -0.000 0.000 0.197 58 K C 1.654 178.263 176.600 0.014 0.000 1.042 58 K CA 0.784 57.076 56.287 0.009 0.000 0.987 58 K CB 0.184 32.688 32.500 0.007 0.000 0.779 58 K HN 0.221 nan 8.250 nan 0.000 0.484 59 E N 1.262 121.471 120.200 0.015 0.000 2.106 59 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 59 E C 0.026 176.636 176.600 0.017 0.000 0.984 59 E CA 1.030 57.442 56.400 0.020 0.000 0.806 59 E CB 0.058 29.774 29.700 0.026 0.000 0.750 59 E HN 0.440 nan 8.360 nan 0.000 0.458 60 D N -0.323 120.085 120.400 0.012 0.000 2.677 60 D HA 0.067 4.707 4.640 -0.000 0.000 0.298 60 D C -0.926 175.383 176.300 0.015 0.000 1.250 60 D CA -0.636 53.371 54.000 0.012 0.000 0.888 60 D CB 1.002 41.803 40.800 0.001 0.000 1.397 60 D HN -0.187 nan 8.370 nan 0.000 0.461 61 D N 1.342 121.753 120.400 0.019 0.000 3.277 61 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 61 D C -0.125 176.189 176.300 0.023 0.000 1.057 61 D CA 1.283 55.299 54.000 0.026 0.000 0.751 61 D CB 0.460 41.268 40.800 0.014 0.000 1.155 61 D HN 0.132 nan 8.370 nan 0.000 0.536 62 K N 1.272 121.702 120.400 0.050 0.000 2.376 62 K HA 0.431 4.751 4.320 -0.000 0.000 0.257 62 K C -0.637 176.001 176.600 0.064 0.000 0.939 62 K CA -0.895 55.424 56.287 0.053 0.000 0.809 62 K CB 2.286 34.830 32.500 0.074 0.000 1.121 62 K HN 0.086 nan 8.250 nan 0.000 0.425 63 V N 2.612 122.551 119.914 0.042 0.000 2.432 63 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 63 V C 0.102 176.260 176.094 0.107 0.000 1.043 63 V CA -0.405 61.928 62.300 0.056 0.000 0.925 63 V CB 1.060 32.873 31.823 -0.016 0.000 0.985 63 V HN 0.748 nan 8.190 nan 0.000 0.466 64 E N 5.126 125.410 120.200 0.140 0.000 2.114 64 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 64 E C -0.858 175.862 176.600 0.199 0.000 0.896 64 E CA -0.601 55.894 56.400 0.158 0.000 0.750 64 E CB 1.053 30.858 29.700 0.176 0.000 1.121 64 E HN 0.642 nan 8.360 nan 0.000 0.413 65 I N 4.476 125.174 120.570 0.214 0.000 2.379 65 I HA 0.011 4.181 4.170 -0.000 0.000 0.290 65 I C 1.549 177.762 176.117 0.159 0.000 1.063 65 I CA 0.133 61.571 61.300 0.231 0.000 1.351 65 I CB 1.083 39.245 38.000 0.269 0.000 1.410 65 I HN 0.604 nan 8.210 nan 0.000 0.505 66 T N 0.377 115.007 114.554 0.126 0.000 3.022 66 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 66 T C 0.491 175.235 174.700 0.073 0.000 1.060 66 T CA 0.122 62.273 62.100 0.085 0.000 1.013 66 T CB 0.116 69.017 68.868 0.054 0.000 0.982 66 T HN 0.650 nan 8.240 nan 0.000 0.508 67 S N -1.524 114.219 115.700 0.071 0.000 2.615 67 S HA 0.576 5.046 4.470 -0.000 0.000 0.268 67 S C 0.663 175.289 174.600 0.043 0.000 1.146 67 S CA -0.167 58.067 58.200 0.056 0.000 0.818 67 S CB 0.966 64.183 63.200 0.028 0.000 1.111 67 S HN 1.270 nan 8.310 nan 0.000 0.465 68 G N -0.730 108.098 108.800 0.046 0.000 2.179 68 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.260 68 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.260 68 G C -0.130 174.815 174.900 0.075 0.000 0.977 68 G CA 0.142 45.262 45.100 0.033 0.000 0.641 68 G HN 1.564 nan 8.290 nan 0.000 0.533 69 V N 0.445 120.436 119.914 0.128 0.000 2.525 69 V HA 0.698 4.818 4.120 -0.000 0.000 0.299 69 V C -0.918 175.338 176.094 0.271 0.000 1.034 69 V CA -0.818 61.589 62.300 0.178 0.000 0.863 69 V CB 1.779 33.700 31.823 0.163 0.000 0.999 69 V HN 0.436 nan 8.190 nan 0.000 0.423 70 F N 4.073 124.098 119.950 0.126 0.000 2.496 70 F HA 0.528 5.054 4.527 -0.000 0.000 0.341 70 F C 0.616 176.519 175.800 0.173 0.000 1.134 70 F CA -0.798 57.276 58.000 0.124 0.000 0.968 70 F CB 0.994 40.052 39.000 0.097 0.000 1.205 70 F HN 0.784 nan 8.300 nan 0.000 0.436 71 E N 4.917 124.872 120.200 -0.408 0.000 2.271 71 E HA -0.261 4.089 4.350 -0.000 0.000 0.223 71 E C -0.606 175.988 176.600 -0.010 0.000 1.223 71 E CA 0.856 57.071 56.400 -0.308 0.000 0.704 71 E CB -1.099 28.273 29.700 -0.547 0.000 1.194 71 E HN 0.829 nan 8.360 nan 0.000 0.375 72 D N -2.490 117.917 120.400 0.011 0.000 3.012 72 D HA -0.219 4.420 4.640 -0.000 0.000 0.222 72 D C -0.376 175.712 176.300 -0.355 0.000 1.167 72 D CA 1.473 55.414 54.000 -0.097 0.000 0.854 72 D CB -1.369 39.337 40.800 -0.157 0.000 1.107 72 D HN 0.262 nan 8.370 nan 0.000 0.421 73 F N 0.431 120.400 119.950 0.031 0.000 2.569 73 F HA 0.279 4.806 4.527 -0.000 0.000 0.312 73 F C 0.516 176.362 175.800 0.076 0.000 1.109 73 F CA -0.983 57.043 58.000 0.044 0.000 0.919 73 F CB 1.564 40.594 39.000 0.050 0.000 1.211 73 F HN -0.177 nan 8.300 nan 0.000 0.446 74 S N -0.391 115.464 115.700 0.258 0.000 2.549 74 S HA 0.125 4.595 4.470 -0.000 0.000 0.286 74 S C 0.935 175.640 174.600 0.174 0.000 1.314 74 S CA 0.142 58.440 58.200 0.164 0.000 1.062 74 S CB 0.957 64.226 63.200 0.115 0.000 0.865 74 S HN 0.843 nan 8.310 nan 0.000 0.498 75 T N -0.926 113.708 114.554 0.134 0.000 3.067 75 T HA 0.416 4.766 4.350 -0.000 0.000 0.257 75 T C 1.537 176.277 174.700 0.066 0.000 1.105 75 T CA 0.428 62.595 62.100 0.111 0.000 1.104 75 T CB -0.519 68.404 68.868 0.093 0.000 0.925 75 T HN 1.854 nan 8.240 nan 0.000 0.498 76 G N 1.272 110.107 108.800 0.059 0.000 2.195 76 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.224 76 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.224 76 G C 0.335 175.253 174.900 0.032 0.000 0.990 76 G CA 0.289 45.419 45.100 0.051 0.000 0.639 76 G HN 1.110 nan 8.290 nan 0.000 0.514 77 T N -1.161 113.404 114.554 0.018 0.000 2.923 77 T HA 0.703 5.052 4.350 -0.000 0.000 0.281 77 T C -2.729 171.958 174.700 -0.022 0.000 0.995 77 T CA -1.678 60.421 62.100 -0.002 0.000 0.985 77 T CB 2.173 71.041 68.868 0.000 0.000 1.114 77 T HN 0.024 nan 8.240 nan 0.000 0.548 78 P HA 0.247 nan 4.420 nan 0.000 0.265 78 P C -0.719 176.546 177.300 -0.059 0.000 1.193 78 P CA -0.020 63.045 63.100 -0.057 0.000 0.765 78 P CB 0.129 31.797 31.700 -0.053 0.000 0.823 79 I N 2.794 123.306 120.570 -0.097 0.000 2.310 79 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 79 I C 1.059 177.155 176.117 -0.036 0.000 1.073 79 I CA -0.136 61.095 61.300 -0.115 0.000 1.216 79 I CB 0.712 38.498 38.000 -0.356 0.000 1.415 79 I HN 0.348 nan 8.210 nan 0.000 0.480 80 G N 6.285 115.068 108.800 -0.029 0.000 2.377 80 G HA2 0.625 4.585 3.960 -0.000 0.000 0.299 80 G HA3 0.625 4.585 3.960 -0.000 0.000 0.299 80 G C -0.900 174.000 174.900 -0.000 0.000 1.150 80 G CA -0.208 44.823 45.100 -0.114 0.000 0.847 80 G HN 0.531 nan 8.290 nan 0.000 0.501 81 F N -0.223 119.658 119.950 -0.116 0.000 2.619 81 F HA 0.743 5.270 4.527 -0.000 0.000 0.308 81 F C -1.251 174.440 175.800 -0.182 0.000 1.097 81 F CA -1.717 56.231 58.000 -0.086 0.000 0.953 81 F CB 1.394 40.396 39.000 0.003 0.000 1.287 81 F HN 0.344 nan 8.300 nan 0.000 0.446 82 L N 3.523 124.747 121.223 0.002 0.000 2.342 82 L HA 0.680 5.020 4.340 -0.000 0.000 0.271 82 L C -0.777 175.969 176.870 -0.207 0.000 1.008 82 L CA -0.936 53.777 54.840 -0.213 0.000 0.818 82 L CB 2.336 44.239 42.059 -0.260 0.000 1.296 82 L HN 0.665 nan 8.230 nan 0.000 0.427 83 I N 1.889 122.279 120.570 -0.299 0.000 2.447 83 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 83 I C -0.699 175.221 176.117 -0.328 0.000 1.023 83 I CA -0.627 60.544 61.300 -0.216 0.000 1.083 83 I CB 1.434 39.416 38.000 -0.030 0.000 1.245 83 I HN 0.513 nan 8.210 nan 0.000 0.434 84 H N 5.477 124.564 119.070 0.029 0.000 2.473 84 H HA 0.428 4.984 4.556 -0.000 0.000 0.327 84 H C -0.618 174.724 175.328 0.023 0.000 1.105 84 H CA -0.334 55.727 56.048 0.022 0.000 1.280 84 H CB 1.501 31.274 29.762 0.019 0.000 1.450 84 H HN 0.613 nan 8.280 nan 0.000 0.492 85 N N 0.748 119.523 118.700 0.124 0.000 2.786 85 N HA 0.109 4.849 4.740 -0.000 0.000 0.315 85 N C -0.071 175.484 175.510 0.075 0.000 1.359 85 N CA -0.820 52.278 53.050 0.080 0.000 0.846 85 N CB 0.958 39.481 38.487 0.060 0.000 1.117 85 N HN 0.458 nan 8.380 nan 0.000 0.541 86 Q N 0.577 120.411 119.800 0.058 0.000 2.539 86 Q HA 0.023 4.363 4.340 -0.000 0.000 0.268 86 Q C -0.077 175.953 176.000 0.051 0.000 1.109 86 Q CA 1.080 56.914 55.803 0.051 0.000 0.968 86 Q CB 0.496 29.265 28.738 0.051 0.000 1.309 86 Q HN 0.480 nan 8.270 nan 0.000 0.497 87 R N -0.858 119.667 120.500 0.042 0.000 2.402 87 R HA 0.244 4.584 4.340 -0.000 0.000 0.248 87 R C -1.183 175.134 176.300 0.028 0.000 0.657 87 R CA 0.091 56.212 56.100 0.034 0.000 0.883 87 R CB 0.806 31.121 30.300 0.025 0.000 1.556 87 R HN 0.475 nan 8.270 nan 0.000 0.499 88 A N 2.127 124.967 122.820 0.032 0.000 2.943 88 A HA 0.589 4.909 4.320 -0.000 0.000 0.327 88 A C -0.206 177.399 177.584 0.034 0.000 1.141 88 A CA -0.575 51.479 52.037 0.028 0.000 0.773 88 A CB 0.194 19.208 19.000 0.023 0.000 1.143 88 A HN 0.461 nan 8.150 nan 0.000 0.463 89 R N -0.142 120.379 120.500 0.035 0.000 3.724 89 R HA -0.021 4.319 4.340 -0.000 0.000 0.538 89 R C 0.152 176.488 176.300 0.060 0.000 0.241 89 R CA 0.947 57.070 56.100 0.037 0.000 1.673 89 R CB -1.910 28.406 30.300 0.028 0.000 1.001 89 R HN 1.898 nan 8.270 nan 0.000 0.567 90 S N -1.696 114.042 115.700 0.063 0.000 2.873 90 S HA 0.705 5.174 4.470 -0.000 0.000 0.303 90 S C -0.671 173.973 174.600 0.074 0.000 1.222 90 S CA -0.454 57.818 58.200 0.120 0.000 0.923 90 S CB 1.582 64.884 63.200 0.170 0.000 1.286 90 S HN 0.905 nan 8.310 nan 0.000 0.571 91 K N 0.093 120.541 120.400 0.079 0.000 3.332 91 K HA 0.680 5.000 4.320 -0.000 0.000 0.254 91 K C -0.506 175.805 176.600 -0.480 0.000 1.304 91 K CA -0.123 56.110 56.287 -0.090 0.000 1.215 91 K CB -0.472 32.098 32.500 0.117 0.000 2.064 91 K HN 0.474 nan 8.250 nan 0.000 0.423 92 D N -1.712 117.969 120.400 -1.197 0.000 4.515 92 D HA 0.222 4.862 4.640 -0.000 0.000 0.237 92 D C -1.208 173.783 176.300 -2.181 0.000 1.726 92 D CA -0.016 53.259 54.000 -1.209 0.000 1.128 92 D CB -0.067 40.421 40.800 -0.519 0.000 1.677 92 D HN 0.323 nan 8.370 nan 0.000 0.603 93 Y N 0.063 120.297 120.300 -0.110 0.000 2.883 93 Y HA 0.132 4.682 4.550 -0.000 0.000 0.071 93 Y C -1.080 174.803 175.900 -0.027 0.000 2.067 93 Y CA -0.336 57.706 58.100 -0.096 0.000 1.096 93 Y CB -2.528 35.889 38.460 -0.071 0.000 1.764 93 Y HN 0.132 nan 8.280 nan 0.000 0.309 94 D N 0.051 120.464 120.400 0.021 0.000 3.213 94 D HA 0.478 5.118 4.640 -0.000 0.000 0.357 94 D C -0.077 176.213 176.300 -0.017 0.000 1.446 94 D CA -0.084 53.927 54.000 0.017 0.000 0.893 94 D CB 0.130 40.919 40.800 -0.020 0.000 1.466 94 D HN 0.441 nan 8.370 nan 0.000 0.541 95 N N -0.902 117.782 118.700 -0.026 0.000 3.494 95 N HA 0.192 4.931 4.740 -0.000 0.000 0.289 95 N C -1.425 174.064 175.510 -0.035 0.000 1.247 95 N CA -0.181 52.852 53.050 -0.027 0.000 0.881 95 N CB 0.175 38.650 38.487 -0.020 0.000 3.519 95 N HN 0.340 nan 8.380 nan 0.000 0.646 96 I N 2.767 123.310 120.570 -0.045 0.000 2.330 96 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 96 I C 0.684 176.757 176.117 -0.073 0.000 1.025 96 I CA -0.268 60.998 61.300 -0.056 0.000 1.197 96 I CB 1.418 39.380 38.000 -0.063 0.000 1.358 96 I HN 0.348 nan 8.210 nan 0.000 0.467 97 K N 4.142 124.512 120.400 -0.050 0.000 2.665 97 K HA 0.011 4.331 4.320 -0.000 0.000 0.196 97 K C 0.531 177.098 176.600 -0.055 0.000 1.021 97 K CA 0.436 56.702 56.287 -0.034 0.000 1.066 97 K CB -0.171 32.334 32.500 0.008 0.000 0.849 97 K HN 0.523 nan 8.250 nan 0.000 0.500 98 N N 0.766 119.395 118.700 -0.119 0.000 2.197 98 N HA 0.079 4.819 4.740 -0.000 0.000 0.228 98 N C -0.538 174.756 175.510 -0.360 0.000 1.212 98 N CA 0.026 52.965 53.050 -0.186 0.000 0.883 98 N CB 0.625 39.031 38.487 -0.136 0.000 1.107 98 N HN 0.089 nan 8.380 nan 0.000 0.519 99 L N -2.496 118.511 121.223 -0.360 0.000 2.301 99 L HA 0.715 5.055 4.340 -0.000 0.000 0.264 99 L C -0.626 175.958 176.870 -0.477 0.000 1.016 99 L CA -1.042 53.513 54.840 -0.475 0.000 0.821 99 L CB 0.214 42.131 42.059 -0.237 0.000 1.346 99 L HN -0.294 nan 8.230 nan 0.000 0.429 100 F N 0.444 120.346 119.950 -0.080 0.000 2.404 100 F HA 0.573 5.099 4.527 -0.000 0.000 0.358 100 F C 0.704 176.468 175.800 -0.060 0.000 1.120 100 F CA -0.459 57.502 58.000 -0.064 0.000 1.144 100 F CB 0.632 39.668 39.000 0.060 0.000 1.133 100 F HN 0.352 nan 8.300 nan 0.000 0.495 101 R N 4.208 124.753 120.500 0.075 0.000 2.316 101 R HA 0.250 4.590 4.340 -0.000 0.000 0.314 101 R C -2.465 173.952 176.300 0.195 0.000 1.069 101 R CA -1.683 54.456 56.100 0.064 0.000 0.959 101 R CB 0.165 30.378 30.300 -0.144 0.000 0.987 101 R HN 0.276 nan 8.270 nan 0.000 0.446 102 P HA -0.110 nan 4.420 nan 0.000 0.262 102 P C 0.120 177.481 177.300 0.102 0.000 1.182 102 P CA 0.663 63.819 63.100 0.094 0.000 0.761 102 P CB 0.807 32.538 31.700 0.052 0.000 0.795 103 S N -0.122 115.598 115.700 0.033 0.000 3.228 103 S HA -0.201 4.269 4.470 -0.000 0.000 0.282 103 S C 0.207 174.743 174.600 -0.106 0.000 1.286 103 S CA 0.946 59.124 58.200 -0.038 0.000 1.066 103 S CB -2.092 61.063 63.200 -0.075 0.000 1.277 103 S HN 0.664 nan 8.310 nan 0.000 0.661 104 H N -0.911 118.188 119.070 0.047 0.000 2.651 104 H HA 0.717 5.272 4.556 -0.000 0.000 0.353 104 H C 0.953 176.351 175.328 0.115 0.000 1.178 104 H CA 0.138 56.231 56.048 0.075 0.000 1.224 104 H CB 1.103 30.892 29.762 0.047 0.000 1.702 104 H HN 0.142 nan 8.280 nan 0.000 0.550 105 A N 0.720 123.736 122.820 0.327 0.000 2.209 105 A HA -0.115 4.204 4.320 -0.000 0.000 0.212 105 A C 1.286 179.132 177.584 0.437 0.000 1.158 105 A CA 0.888 53.130 52.037 0.341 0.000 0.742 105 A CB -0.405 18.876 19.000 0.468 0.000 0.790 105 A HN 0.755 nan 8.150 nan 0.000 0.472 106 D N -0.092 120.465 120.400 0.262 0.000 2.204 106 D HA -0.252 4.388 4.640 -0.000 0.000 0.189 106 D C 1.456 177.997 176.300 0.401 0.000 1.006 106 D CA 1.701 55.710 54.000 0.016 0.000 0.855 106 D CB -0.599 40.116 40.800 -0.142 0.000 0.946 106 D HN 0.496 nan 8.370 nan 0.000 0.448 107 F N 1.444 121.425 119.950 0.052 0.000 2.069 107 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 107 F C 2.644 178.511 175.800 0.112 0.000 1.113 107 F CA 2.457 60.295 58.000 -0.270 0.000 1.214 107 F CB -0.755 37.998 39.000 -0.411 0.000 0.978 107 F HN 0.061 nan 8.300 nan 0.000 0.474 108 T N -2.555 112.105 114.554 0.176 0.000 2.867 108 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 108 T C 1.865 176.599 174.700 0.057 0.000 1.057 108 T CA 1.397 63.512 62.100 0.024 0.000 1.136 108 T CB -1.123 67.729 68.868 -0.027 0.000 0.874 108 T HN 0.315 nan 8.240 nan 0.000 0.466 109 Y N 0.558 121.022 120.300 0.274 0.000 2.200 109 Y HA 0.118 4.667 4.550 -0.001 0.000 0.290 109 Y C 2.140 178.213 175.900 0.289 0.000 1.137 109 Y CA 0.348 58.641 58.100 0.322 0.000 1.163 109 Y CB -0.796 37.978 38.460 0.523 0.000 0.988 109 Y HN 0.286 nan 8.280 nan 0.000 0.518 110 F N 0.065 120.268 119.950 0.421 0.000 2.095 110 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 110 F C 2.188 177.971 175.800 -0.027 0.000 1.104 110 F CA 2.148 60.294 58.000 0.244 0.000 1.232 110 F CB -0.647 38.544 39.000 0.318 0.000 0.987 110 F HN 0.094 nan 8.300 nan 0.000 0.475 111 H N -0.532 118.392 119.070 -0.243 0.000 2.436 111 H HA -0.021 4.534 4.556 -0.001 0.000 0.294 111 H C 2.248 177.388 175.328 -0.313 0.000 1.048 111 H CA 1.673 57.481 56.048 -0.401 0.000 1.353 111 H CB -0.154 29.368 29.762 -0.401 0.000 1.414 111 H HN 0.241 nan 8.280 nan 0.000 0.536 112 K N -0.198 120.102 120.400 -0.166 0.000 2.031 112 K HA -0.127 4.192 4.320 -0.000 0.000 0.205 112 K C 0.711 177.091 176.600 -0.365 0.000 1.049 112 K CA 1.418 57.501 56.287 -0.339 0.000 0.939 112 K CB 0.139 32.304 32.500 -0.559 0.000 0.717 112 K HN 0.271 nan 8.250 nan 0.000 0.438 113 Y N -1.219 119.063 120.300 -0.030 0.000 2.462 113 Y HA 0.259 4.808 4.550 -0.001 0.000 0.253 113 Y C 1.588 177.415 175.900 -0.121 0.000 1.095 113 Y CA 0.209 58.283 58.100 -0.043 0.000 1.283 113 Y CB 0.918 39.393 38.460 0.024 0.000 1.138 113 Y HN 0.386 nan 8.280 nan 0.000 0.522 114 G N 0.918 109.653 108.800 -0.107 0.000 3.444 114 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.222 114 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.222 114 G C 0.256 175.091 174.900 -0.109 0.000 1.358 114 G CA 0.180 45.106 45.100 -0.289 0.000 0.880 114 G HN 0.081 nan 8.290 nan 0.000 0.555 115 I N 4.177 124.738 120.570 -0.015 0.000 2.872 115 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 115 I C 2.056 178.171 176.117 -0.004 0.000 1.197 115 I CA 0.359 61.654 61.300 -0.008 0.000 1.390 115 I CB -0.038 37.933 38.000 -0.048 0.000 1.400 115 I HN 0.336 nan 8.210 nan 0.000 0.544 116 R N 5.059 125.601 120.500 0.072 0.000 2.457 116 R HA -0.230 4.110 4.340 -0.000 0.000 0.198 116 R C 0.386 176.499 176.300 -0.312 0.000 0.965 116 R CA 1.132 57.286 56.100 0.091 0.000 0.807 116 R CB -0.982 29.403 30.300 0.142 0.000 0.716 116 R HN 0.808 nan 8.270 nan 0.000 0.455 117 D N -0.519 119.733 120.400 -0.247 0.000 3.620 117 D HA -0.200 4.440 4.640 -0.000 0.000 0.237 117 D C -1.661 174.243 176.300 -0.660 0.000 1.111 117 D CA 0.475 54.237 54.000 -0.397 0.000 1.070 117 D CB -0.946 39.619 40.800 -0.393 0.000 0.891 117 D HN 0.194 nan 8.370 nan 0.000 0.412 118 F N 2.867 122.745 119.950 -0.120 0.000 2.617 118 F HA 0.546 5.072 4.527 -0.000 0.000 0.325 118 F C 0.501 176.239 175.800 -0.103 0.000 1.179 118 F CA -0.608 57.334 58.000 -0.097 0.000 0.965 118 F CB 1.778 40.765 39.000 -0.021 0.000 1.232 118 F HN 0.090 nan 8.300 nan 0.000 0.461 119 R N 0.907 121.466 120.500 0.098 0.000 2.698 119 R HA 0.646 4.985 4.340 -0.000 0.000 0.275 119 R C 0.402 176.761 176.300 0.098 0.000 1.001 119 R CA -1.043 55.094 56.100 0.061 0.000 0.896 119 R CB 2.185 32.485 30.300 -0.000 0.000 1.218 119 R HN 0.766 nan 8.270 nan 0.000 0.462 120 G N 0.117 108.982 108.800 0.109 0.000 2.597 120 G HA2 0.284 4.244 3.960 -0.000 0.000 0.194 120 G HA3 0.284 4.244 3.960 -0.000 0.000 0.194 120 G C 0.324 175.298 174.900 0.123 0.000 1.625 120 G CA 0.103 45.281 45.100 0.129 0.000 1.050 120 G HN 0.881 nan 8.290 nan 0.000 0.531 121 G N -1.612 107.253 108.800 0.109 0.000 2.370 121 G HA2 0.317 4.277 3.960 -0.000 0.000 0.295 121 G HA3 0.317 4.277 3.960 -0.000 0.000 0.295 121 G C 1.373 176.304 174.900 0.052 0.000 1.045 121 G CA 0.944 46.078 45.100 0.056 0.000 1.199 121 G HN 2.365 nan 8.290 nan 0.000 0.513 122 G N 1.260 110.080 108.800 0.034 0.000 2.186 122 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.266 122 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.266 122 G C 1.621 176.584 174.900 0.104 0.000 0.982 122 G CA 1.621 46.758 45.100 0.062 0.000 0.670 122 G HN 2.409 nan 8.290 nan 0.000 0.533 123 R N -1.774 118.796 120.500 0.116 0.000 3.272 123 R HA -0.397 3.943 4.340 -0.000 0.000 0.425 123 R C 1.796 178.181 176.300 0.141 0.000 0.688 123 R CA 2.966 59.152 56.100 0.142 0.000 0.235 123 R CB -1.833 28.576 30.300 0.181 0.000 0.583 123 R HN 0.884 nan 8.270 nan 0.000 0.231 124 S N -0.688 115.110 115.700 0.163 0.000 3.730 124 S HA 0.164 4.633 4.470 -0.000 0.000 0.218 124 S C 1.629 176.318 174.600 0.149 0.000 1.053 124 S CA 0.190 58.486 58.200 0.159 0.000 0.878 124 S CB 0.289 63.614 63.200 0.210 0.000 1.064 124 S HN 0.457 nan 8.310 nan 0.000 0.583 125 S N 2.934 118.731 115.700 0.162 0.000 2.412 125 S HA -0.309 4.161 4.470 -0.000 0.000 0.246 125 S C 2.191 176.860 174.600 0.115 0.000 1.073 125 S CA 1.805 60.090 58.200 0.141 0.000 1.186 125 S CB -1.016 62.268 63.200 0.141 0.000 1.084 125 S HN 0.660 nan 8.310 nan 0.000 0.434 126 A N 2.008 124.888 122.820 0.100 0.000 1.863 126 A HA -0.298 4.021 4.320 -0.000 0.000 0.218 126 A C 2.142 179.770 177.584 0.074 0.000 1.233 126 A CA 2.381 54.464 52.037 0.076 0.000 0.655 126 A CB -0.958 18.078 19.000 0.060 0.000 0.839 126 A HN 0.535 nan 8.150 nan 0.000 0.454 127 R N -1.162 119.384 120.500 0.078 0.000 2.115 127 R HA -0.185 4.154 4.340 -0.000 0.000 0.239 127 R C 2.236 178.584 176.300 0.081 0.000 1.133 127 R CA 1.595 57.739 56.100 0.073 0.000 0.935 127 R CB -0.511 29.835 30.300 0.078 0.000 0.853 127 R HN 0.535 nan 8.270 nan 0.000 0.433 128 E N 0.488 120.745 120.200 0.095 0.000 2.130 128 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 128 E C 2.067 178.727 176.600 0.100 0.000 0.998 128 E CA 1.351 57.813 56.400 0.102 0.000 0.806 128 E CB -0.165 29.605 29.700 0.116 0.000 0.738 128 E HN 0.221 nan 8.360 nan 0.000 0.459 129 S N 0.302 116.058 115.700 0.093 0.000 2.423 129 S HA -0.091 4.378 4.470 -0.000 0.000 0.231 129 S C 1.946 176.588 174.600 0.069 0.000 1.014 129 S CA 0.832 59.082 58.200 0.084 0.000 0.965 129 S CB -0.050 63.199 63.200 0.081 0.000 0.785 129 S HN 0.408 nan 8.310 nan 0.000 0.495 130 A N 1.815 124.676 122.820 0.067 0.000 1.898 130 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 130 A C 1.949 179.586 177.584 0.088 0.000 1.181 130 A CA 1.009 53.080 52.037 0.056 0.000 0.620 130 A CB -0.496 18.535 19.000 0.052 0.000 0.819 130 A HN 0.404 nan 8.150 nan 0.000 0.442 131 I N -0.190 120.460 120.570 0.133 0.000 2.226 131 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 131 I C 2.543 178.784 176.117 0.208 0.000 1.100 131 I CA 1.427 62.868 61.300 0.235 0.000 1.374 131 I CB -1.268 36.837 38.000 0.176 0.000 1.057 131 I HN 0.355 nan 8.210 nan 0.000 0.413 132 R N 0.002 120.581 120.500 0.132 0.000 2.075 132 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 132 R C 2.353 178.690 176.300 0.062 0.000 1.126 132 R CA 0.961 57.125 56.100 0.106 0.000 0.963 132 R CB -0.368 29.986 30.300 0.090 0.000 0.858 132 R HN 0.168 nan 8.270 nan 0.000 0.435 133 V N 0.934 120.866 119.914 0.030 0.000 2.358 133 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 133 V C 2.380 178.424 176.094 -0.083 0.000 1.047 133 V CA 1.874 64.159 62.300 -0.024 0.000 1.035 133 V CB -0.599 31.205 31.823 -0.031 0.000 0.658 133 V HN 0.399 nan 8.190 nan 0.000 0.452 134 A N 0.197 122.957 122.820 -0.101 0.000 1.877 134 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 134 A C 2.440 179.885 177.584 -0.231 0.000 1.186 134 A CA 2.161 54.041 52.037 -0.263 0.000 0.620 134 A CB -0.854 17.918 19.000 -0.380 0.000 0.822 134 A HN 0.556 nan 8.150 nan 0.000 0.443 135 A N -0.523 122.284 122.820 -0.022 0.000 1.902 135 A HA 0.110 4.429 4.320 -0.000 0.000 0.217 135 A C 2.425 180.089 177.584 0.133 0.000 1.181 135 A CA 1.945 54.098 52.037 0.194 0.000 0.623 135 A CB -1.438 17.714 19.000 0.254 0.000 0.818 135 A HN 0.797 nan 8.150 nan 0.000 0.443 136 G N -0.541 108.280 108.800 0.034 0.000 2.450 136 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.220 136 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.220 136 G C 1.679 176.539 174.900 -0.067 0.000 1.130 136 G CA 1.411 46.510 45.100 -0.001 0.000 0.760 136 G HN 0.804 nan 8.290 nan 0.000 0.557 137 A N 0.458 123.170 122.820 -0.180 0.000 1.902 137 A HA 0.114 4.433 4.320 -0.000 0.000 0.217 137 A C 2.154 179.541 177.584 -0.328 0.000 1.181 137 A CA 1.301 53.151 52.037 -0.312 0.000 0.623 137 A CB -0.508 18.197 19.000 -0.491 0.000 0.818 137 A HN 0.340 nan 8.150 nan 0.000 0.443 138 F N 0.029 119.903 119.950 -0.127 0.000 2.146 138 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 138 F C 2.796 178.560 175.800 -0.060 0.000 1.096 138 F CA 0.885 58.824 58.000 -0.103 0.000 1.275 138 F CB -0.319 38.628 39.000 -0.089 0.000 1.008 138 F HN 0.257 nan 8.300 nan 0.000 0.480 139 A N 0.219 123.118 122.820 0.130 0.000 1.933 139 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 139 A C 2.157 179.755 177.584 0.024 0.000 1.175 139 A CA 1.575 53.658 52.037 0.077 0.000 0.628 139 A CB -0.585 18.452 19.000 0.063 0.000 0.814 139 A HN 0.316 nan 8.150 nan 0.000 0.444 140 K N -0.979 119.409 120.400 -0.020 0.000 2.148 140 K HA -0.043 4.276 4.320 -0.000 0.000 0.204 140 K C 2.004 178.575 176.600 -0.048 0.000 1.050 140 K CA 1.481 57.739 56.287 -0.048 0.000 0.942 140 K CB -0.258 32.191 32.500 -0.085 0.000 0.724 140 K HN 0.534 nan 8.250 nan 0.000 0.446 141 M N 0.629 120.199 119.600 -0.049 0.000 2.132 141 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 141 M C 2.290 178.587 176.300 -0.004 0.000 1.065 141 M CA 1.358 56.632 55.300 -0.043 0.000 1.122 141 M CB -0.254 32.319 32.600 -0.045 0.000 1.365 141 M HN 0.184 nan 8.290 nan 0.000 0.411 142 L N 0.627 121.865 121.223 0.025 0.000 1.994 142 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 142 L C 2.243 179.120 176.870 0.012 0.000 1.071 142 L CA 1.435 56.295 54.840 0.032 0.000 0.745 142 L CB -0.228 41.862 42.059 0.053 0.000 0.892 142 L HN 0.272 nan 8.230 nan 0.000 0.431 143 L N -0.239 120.987 121.223 0.004 0.000 2.079 143 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 143 L C 2.863 179.723 176.870 -0.017 0.000 1.081 143 L CA 1.531 56.366 54.840 -0.008 0.000 0.752 143 L CB -0.673 41.377 42.059 -0.015 0.000 0.896 143 L HN 0.363 nan 8.230 nan 0.000 0.433 144 R N 0.184 120.670 120.500 -0.023 0.000 2.120 144 R HA -0.167 4.172 4.340 -0.000 0.000 0.234 144 R C 1.970 178.259 176.300 -0.018 0.000 1.123 144 R CA 1.139 57.223 56.100 -0.027 0.000 0.975 144 R CB 0.001 30.279 30.300 -0.037 0.000 0.866 144 R HN 0.316 nan 8.270 nan 0.000 0.446 145 E N 0.719 120.914 120.200 -0.009 0.000 2.265 145 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 145 E C 1.519 178.113 176.600 -0.010 0.000 0.996 145 E CA 1.138 57.536 56.400 -0.002 0.000 0.832 145 E CB -0.001 29.705 29.700 0.010 0.000 0.756 145 E HN 0.653 nan 8.360 nan 0.000 0.491 146 I N -4.297 116.264 120.570 -0.015 0.000 3.762 146 I HA 0.460 4.629 4.170 -0.000 0.000 0.333 146 I C 0.831 176.936 176.117 -0.021 0.000 1.566 146 I CA 0.153 61.441 61.300 -0.021 0.000 1.129 146 I CB 0.357 38.341 38.000 -0.027 0.000 1.218 146 I HN -0.012 nan 8.210 nan 0.000 0.456 147 G N 2.153 110.941 108.800 -0.020 0.000 2.160 147 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 147 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 147 G C -0.049 174.835 174.900 -0.027 0.000 1.008 147 G CA 0.423 45.509 45.100 -0.023 0.000 0.724 147 G HN 0.551 nan 8.290 nan 0.000 0.514 148 I N -0.505 120.048 120.570 -0.029 0.000 2.460 148 I HA 0.711 4.881 4.170 -0.000 0.000 0.298 148 I C 0.054 176.144 176.117 -0.046 0.000 0.989 148 I CA -1.201 60.078 61.300 -0.036 0.000 1.173 148 I CB 2.029 40.012 38.000 -0.029 0.000 1.338 148 I HN -0.012 nan 8.210 nan 0.000 0.456 149 V N 5.434 125.312 119.914 -0.060 0.000 2.925 149 V HA 0.521 4.640 4.120 -0.000 0.000 0.311 149 V C -1.135 174.903 176.094 -0.093 0.000 1.104 149 V CA -0.289 61.967 62.300 -0.074 0.000 0.954 149 V CB 2.065 33.840 31.823 -0.080 0.000 1.022 149 V HN 0.916 nan 8.190 nan 0.000 0.427 150 C N 5.274 124.518 119.300 -0.093 0.000 2.456 150 C HA 0.882 5.341 4.460 -0.000 0.000 0.325 150 C C -0.367 174.550 174.990 -0.123 0.000 1.217 150 C CA -0.523 58.433 59.018 -0.102 0.000 1.687 150 C CB 0.974 28.673 27.740 -0.068 0.000 2.270 150 C HN 0.997 nan 8.230 nan 0.000 0.499 151 E N 1.037 121.143 120.200 -0.157 0.000 2.449 151 E HA 0.786 5.136 4.350 -0.000 0.000 0.278 151 E C -1.245 175.349 176.600 -0.010 0.000 0.992 151 E CA -0.531 55.792 56.400 -0.129 0.000 0.807 151 E CB 1.992 31.540 29.700 -0.253 0.000 1.350 151 E HN 0.684 nan 8.360 nan 0.000 0.462 152 S N -0.561 115.233 115.700 0.158 0.000 2.688 152 S HA 0.932 5.402 4.470 -0.000 0.000 0.275 152 S C -0.338 174.380 174.600 0.196 0.000 1.175 152 S CA -0.268 58.071 58.200 0.231 0.000 0.818 152 S CB 1.646 64.883 63.200 0.063 0.000 1.157 152 S HN 1.228 nan 8.310 nan 0.000 0.482 153 G N -0.289 108.551 108.800 0.066 0.000 2.466 153 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 153 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 153 G C -1.969 172.930 174.900 -0.002 0.000 1.460 153 G CA -0.787 44.307 45.100 -0.011 0.000 0.791 153 G HN 0.665 nan 8.290 nan 0.000 0.505 154 I N 1.628 122.228 120.570 0.050 0.000 2.342 154 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 154 I C 1.395 177.511 176.117 -0.003 0.000 1.010 154 I CA -0.396 60.923 61.300 0.032 0.000 1.308 154 I CB 1.181 39.215 38.000 0.057 0.000 1.400 154 I HN 0.655 nan 8.210 nan 0.000 0.488 155 I N 2.007 122.566 120.570 -0.018 0.000 4.070 155 I HA 0.388 4.557 4.170 -0.000 0.000 0.328 155 I C 0.229 176.367 176.117 0.036 0.000 1.298 155 I CA 0.152 61.461 61.300 0.014 0.000 1.173 155 I CB 0.473 38.464 38.000 -0.015 0.000 1.051 155 I HN 0.456 nan 8.210 nan 0.000 0.409 156 E N 1.677 121.886 120.200 0.016 0.000 2.343 156 E HA 0.638 4.988 4.350 -0.000 0.000 0.278 156 E C -1.367 175.245 176.600 0.020 0.000 0.910 156 E CA -0.640 55.774 56.400 0.023 0.000 0.757 156 E CB 3.414 33.128 29.700 0.023 0.000 1.218 156 E HN 0.110 nan 8.360 nan 0.000 0.435 157 I N 1.155 121.739 120.570 0.023 0.000 2.571 157 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 157 I C 0.457 176.588 176.117 0.025 0.000 1.134 157 I CA -0.332 60.979 61.300 0.018 0.000 1.052 157 I CB 1.946 39.948 38.000 0.003 0.000 1.237 157 I HN 0.859 nan 8.210 nan 0.000 0.435 158 G N 4.196 113.016 108.800 0.034 0.000 2.305 158 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.287 158 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.287 158 G C 1.020 175.942 174.900 0.036 0.000 1.036 158 G CA 0.733 45.854 45.100 0.035 0.000 0.887 158 G HN 1.577 nan 8.290 nan 0.000 0.505 159 G N -1.539 107.289 108.800 0.045 0.000 2.205 159 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 159 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 159 G C 0.466 175.389 174.900 0.038 0.000 0.980 159 G CA 0.439 45.567 45.100 0.046 0.000 0.632 159 G HN 1.381 nan 8.290 nan 0.000 0.533 160 I N 1.979 122.567 120.570 0.031 0.000 2.308 160 I HA 0.282 4.451 4.170 -0.000 0.000 0.293 160 I C 0.565 176.700 176.117 0.030 0.000 1.078 160 I CA -0.250 61.066 61.300 0.025 0.000 1.292 160 I CB 0.705 38.715 38.000 0.017 0.000 1.423 160 I HN 0.058 nan 8.210 nan 0.000 0.493 161 K N 5.286 125.707 120.400 0.035 0.000 2.098 161 K HA 0.755 5.075 4.320 -0.000 0.000 0.258 161 K C -0.155 176.470 176.600 0.043 0.000 0.973 161 K CA -0.791 55.524 56.287 0.047 0.000 0.898 161 K CB 1.489 34.025 32.500 0.059 0.000 1.057 161 K HN 0.576 nan 8.250 nan 0.000 0.447 162 A N 1.736 124.600 122.820 0.074 0.000 2.371 162 A HA 0.145 4.465 4.320 -0.000 0.000 0.257 162 A C 0.272 177.862 177.584 0.009 0.000 1.089 162 A CA -0.245 51.831 52.037 0.065 0.000 0.794 162 A CB 0.350 19.448 19.000 0.163 0.000 1.029 162 A HN 0.859 nan 8.150 nan 0.000 0.488 163 K N 0.517 120.864 120.400 -0.090 0.000 2.350 163 K HA 0.124 4.444 4.320 -0.000 0.000 0.196 163 K C -0.231 176.153 176.600 -0.360 0.000 1.084 163 K CA 0.317 56.506 56.287 -0.164 0.000 0.967 163 K CB 0.246 32.683 32.500 -0.106 0.000 0.950 163 K HN 0.689 nan 8.250 nan 0.000 0.512 164 N N 0.327 118.807 118.700 -0.367 0.000 2.262 164 N HA 0.253 4.993 4.740 -0.000 0.000 0.295 164 N C -1.481 173.787 175.510 -0.403 0.000 1.161 164 N CA -0.529 52.244 53.050 -0.461 0.000 0.767 164 N CB 1.485 39.839 38.487 -0.223 0.000 1.499 164 N HN -0.116 nan 8.380 nan 0.000 0.476 165 Y N -0.121 120.141 120.300 -0.063 0.000 2.328 165 Y HA 0.306 4.856 4.550 -0.000 0.000 0.337 165 Y C -0.004 175.834 175.900 -0.104 0.000 0.966 165 Y CA -1.073 56.936 58.100 -0.152 0.000 1.136 165 Y CB 0.985 39.353 38.460 -0.153 0.000 1.170 165 Y HN 0.324 nan 8.280 nan 0.000 0.470 166 D N 3.385 123.781 120.400 -0.007 0.000 2.420 166 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 166 D C -0.114 176.213 176.300 0.044 0.000 1.185 166 D CA -0.385 53.657 54.000 0.071 0.000 0.904 166 D CB 0.362 41.193 40.800 0.052 0.000 1.102 166 D HN 0.344 nan 8.370 nan 0.000 0.534 167 F N 2.008 122.023 119.950 0.109 0.000 2.293 167 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 167 F C 2.322 178.162 175.800 0.066 0.000 1.086 167 F CA 0.680 58.724 58.000 0.072 0.000 1.375 167 F CB -0.362 38.656 39.000 0.029 0.000 1.045 167 F HN 0.429 nan 8.300 nan 0.000 0.516 168 N N -0.712 118.133 118.700 0.241 0.000 2.120 168 N HA -0.262 4.478 4.740 -0.000 0.000 0.188 168 N C 2.259 177.852 175.510 0.139 0.000 1.024 168 N CA 0.925 54.068 53.050 0.156 0.000 0.852 168 N CB -0.260 38.305 38.487 0.131 0.000 1.003 168 N HN 0.311 nan 8.380 nan 0.000 0.424 169 H N 0.509 119.623 119.070 0.073 0.000 2.389 169 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 169 H C 1.859 177.231 175.328 0.074 0.000 1.081 169 H CA 1.521 57.604 56.048 0.059 0.000 1.345 169 H CB -0.048 29.737 29.762 0.039 0.000 1.393 169 H HN 0.386 nan 8.280 nan 0.000 0.520 170 A N 1.556 124.456 122.820 0.134 0.000 1.883 170 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 170 A C 2.830 180.488 177.584 0.123 0.000 1.186 170 A CA 1.430 53.538 52.037 0.119 0.000 0.624 170 A CB -1.033 18.010 19.000 0.071 0.000 0.822 170 A HN 0.445 nan 8.150 nan 0.000 0.444 171 L N -1.037 120.223 121.223 0.061 0.000 2.129 171 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 171 L C 2.268 179.196 176.870 0.097 0.000 1.087 171 L CA 1.852 56.713 54.840 0.034 0.000 0.757 171 L CB -0.344 41.719 42.059 0.008 0.000 0.896 171 L HN 0.388 nan 8.230 nan 0.000 0.434 172 K N -1.122 119.293 120.400 0.024 0.000 2.393 172 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 172 K C 0.901 177.483 176.600 -0.030 0.000 1.026 172 K CA -0.119 56.172 56.287 0.007 0.000 1.064 172 K CB 0.440 32.906 32.500 -0.055 0.000 0.833 172 K HN 0.061 nan 8.250 nan 0.000 0.521 173 S N 0.992 116.659 115.700 -0.055 0.000 2.565 173 S HA 0.025 4.495 4.470 -0.000 0.000 0.276 173 S C 0.747 175.328 174.600 -0.031 0.000 1.326 173 S CA -0.434 57.726 58.200 -0.068 0.000 1.045 173 S CB 1.019 64.195 63.200 -0.040 0.000 0.918 173 S HN 0.093 nan 8.310 nan 0.000 0.505 174 E N 2.718 122.870 120.200 -0.080 0.000 2.265 174 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 174 E C 1.066 177.470 176.600 -0.326 0.000 0.996 174 E CA 1.358 57.672 56.400 -0.142 0.000 0.832 174 E CB -0.212 29.435 29.700 -0.088 0.000 0.756 174 E HN 0.786 nan 8.360 nan 0.000 0.491 175 I N -4.790 115.607 120.570 -0.288 0.000 3.817 175 I HA 0.285 4.454 4.170 -0.000 0.000 0.325 175 I C -0.439 175.538 176.117 -0.233 0.000 1.550 175 I CA -0.473 60.614 61.300 -0.354 0.000 1.100 175 I CB -0.155 37.750 38.000 -0.158 0.000 1.216 175 I HN -0.092 nan 8.210 nan 0.000 0.481 176 F N 1.149 121.087 119.950 -0.020 0.000 3.100 176 F HA -0.279 4.248 4.527 -0.000 0.000 0.283 176 F C 1.178 176.972 175.800 -0.011 0.000 0.900 176 F CA 0.026 58.014 58.000 -0.022 0.000 1.010 176 F CB -1.378 37.605 39.000 -0.028 0.000 1.029 176 F HN 0.478 nan 8.300 nan 0.000 0.637 177 A N 0.941 123.854 122.820 0.155 0.000 2.524 177 A HA 0.379 4.698 4.320 -0.000 0.000 0.250 177 A C 0.912 178.593 177.584 0.162 0.000 1.078 177 A CA -0.131 51.985 52.037 0.132 0.000 0.761 177 A CB 0.412 19.492 19.000 0.134 0.000 1.012 177 A HN 0.544 nan 8.150 nan 0.000 0.500 178 L N 1.024 122.284 121.223 0.062 0.000 2.446 178 L HA 0.092 4.432 4.340 -0.000 0.000 0.219 178 L C 0.355 177.233 176.870 0.014 0.000 1.116 178 L CA 0.456 55.291 54.840 -0.009 0.000 0.844 178 L CB 0.179 42.156 42.059 -0.136 0.000 0.970 178 L HN 0.688 nan 8.230 nan 0.000 0.457 179 D N 0.065 120.472 120.400 0.011 0.000 2.462 179 D HA 0.053 4.693 4.640 -0.000 0.000 0.245 179 D C 0.844 177.081 176.300 -0.105 0.000 1.122 179 D CA -0.233 53.730 54.000 -0.062 0.000 0.864 179 D CB 1.360 42.141 40.800 -0.032 0.000 1.098 179 D HN 0.277 nan 8.370 nan 0.000 0.541 180 E N 2.145 122.177 120.200 -0.280 0.000 2.268 180 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 180 E C 0.655 177.187 176.600 -0.113 0.000 0.995 180 E CA 0.925 57.153 56.400 -0.286 0.000 0.836 180 E CB 0.083 29.444 29.700 -0.565 0.000 0.763 180 E HN 0.499 nan 8.360 nan 0.000 0.491 181 E N 0.256 120.395 120.200 -0.101 0.000 2.358 181 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 181 E C 1.658 178.236 176.600 -0.035 0.000 1.010 181 E CA 0.505 56.869 56.400 -0.060 0.000 0.856 181 E CB 0.208 29.871 29.700 -0.062 0.000 0.795 181 E HN 0.259 nan 8.360 nan 0.000 0.504 182 Q N -0.226 119.557 119.800 -0.028 0.000 2.246 182 Q HA 0.025 4.365 4.340 -0.000 0.000 0.222 182 Q C 1.363 177.366 176.000 0.004 0.000 0.851 182 Q CA 0.113 55.910 55.803 -0.009 0.000 0.945 182 Q CB 0.796 29.531 28.738 -0.004 0.000 1.122 182 Q HN 0.327 nan 8.270 nan 0.000 0.508 183 E N 1.436 121.643 120.200 0.011 0.000 2.049 183 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 183 E C 1.305 177.917 176.600 0.020 0.000 1.007 183 E CA 1.286 57.706 56.400 0.033 0.000 0.809 183 E CB 0.380 30.127 29.700 0.080 0.000 0.749 183 E HN 0.151 nan 8.360 nan 0.000 0.450 184 E N 0.197 120.405 120.200 0.014 0.000 2.058 184 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 184 E C 2.026 178.627 176.600 0.001 0.000 0.997 184 E CA 1.141 57.545 56.400 0.006 0.000 0.801 184 E CB -0.469 29.233 29.700 0.004 0.000 0.746 184 E HN 0.412 nan 8.360 nan 0.000 0.450 185 A N 1.296 124.116 122.820 0.001 0.000 1.908 185 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 185 A C 2.173 179.757 177.584 0.001 0.000 1.181 185 A CA 1.750 53.788 52.037 0.000 0.000 0.627 185 A CB -0.552 18.449 19.000 0.001 0.000 0.818 185 A HN 0.241 nan 8.150 nan 0.000 0.445 186 Q N -0.502 119.300 119.800 0.003 0.000 2.046 186 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 186 Q C 2.107 178.103 176.000 -0.007 0.000 0.975 186 Q CA 1.699 57.502 55.803 0.001 0.000 0.836 186 Q CB -0.178 28.564 28.738 0.006 0.000 0.896 186 Q HN 0.638 nan 8.270 nan 0.000 0.428 187 K N -0.267 120.127 120.400 -0.009 0.000 2.097 187 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 187 K C 2.136 178.727 176.600 -0.015 0.000 1.049 187 K CA 1.544 57.821 56.287 -0.017 0.000 0.933 187 K CB -0.065 32.426 32.500 -0.015 0.000 0.717 187 K HN 0.158 nan 8.250 nan 0.000 0.442 188 T N 0.911 115.459 114.554 -0.010 0.000 2.746 188 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 188 T C 1.946 176.640 174.700 -0.009 0.000 1.039 188 T CA 1.310 63.404 62.100 -0.010 0.000 1.142 188 T CB -0.203 68.661 68.868 -0.007 0.000 0.866 188 T HN 0.324 nan 8.240 nan 0.000 0.444 189 A N 1.112 123.928 122.820 -0.006 0.000 1.933 189 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 189 A C 2.266 179.847 177.584 -0.006 0.000 1.175 189 A CA 1.115 53.150 52.037 -0.003 0.000 0.628 189 A CB -0.716 18.285 19.000 0.002 0.000 0.814 189 A HN 0.532 nan 8.150 nan 0.000 0.444 190 I N -0.719 119.844 120.570 -0.011 0.000 2.252 190 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 190 I C 2.588 178.696 176.117 -0.014 0.000 1.102 190 I CA 1.020 62.311 61.300 -0.015 0.000 1.385 190 I CB -0.379 37.604 38.000 -0.028 0.000 1.064 190 I HN 0.332 nan 8.210 nan 0.000 0.414 191 Q N 0.612 120.401 119.800 -0.018 0.000 2.119 191 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 191 Q C 1.896 177.881 176.000 -0.025 0.000 0.972 191 Q CA 1.193 56.983 55.803 -0.021 0.000 0.847 191 Q CB -0.553 28.173 28.738 -0.020 0.000 0.903 191 Q HN 0.535 nan 8.270 nan 0.000 0.433 192 N N 0.655 119.343 118.700 -0.020 0.000 2.244 192 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 192 N C 1.625 177.120 175.510 -0.025 0.000 1.016 192 N CA 1.148 54.184 53.050 -0.024 0.000 0.866 192 N CB -0.109 38.370 38.487 -0.014 0.000 0.980 192 N HN 0.222 nan 8.380 nan 0.000 0.430 193 A N 1.426 124.240 122.820 -0.010 0.000 1.873 193 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 193 A C 2.323 179.906 177.584 -0.002 0.000 1.186 193 A CA 0.850 52.889 52.037 0.005 0.000 0.616 193 A CB -0.651 18.360 19.000 0.018 0.000 0.823 193 A HN 0.174 nan 8.150 nan 0.000 0.442 194 I N -0.403 120.161 120.570 -0.010 0.000 2.179 194 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 194 I C 2.595 178.645 176.117 -0.112 0.000 1.088 194 I CA 1.817 63.107 61.300 -0.017 0.000 1.357 194 I CB -0.285 37.710 38.000 -0.009 0.000 1.051 194 I HN 0.372 nan 8.210 nan 0.000 0.409 195 K N 1.082 121.412 120.400 -0.116 0.000 2.063 195 K HA -0.195 4.124 4.320 -0.000 0.000 0.208 195 K C 1.229 177.646 176.600 -0.304 0.000 1.048 195 K CA 1.594 57.775 56.287 -0.177 0.000 0.928 195 K CB -0.093 32.348 32.500 -0.097 0.000 0.713 195 K HN 0.327 nan 8.250 nan 0.000 0.442 196 N N 0.882 119.469 118.700 -0.188 0.000 2.313 196 N HA -0.037 4.703 4.740 -0.000 0.000 0.207 196 N C -0.750 174.731 175.510 -0.048 0.000 1.141 196 N CA 0.246 53.217 53.050 -0.133 0.000 0.830 196 N CB 0.014 38.481 38.487 -0.033 0.000 1.008 196 N HN 0.255 nan 8.380 nan 0.000 0.481 197 H N -0.494 118.613 119.070 0.062 0.000 2.713 197 H HA -0.178 4.378 4.556 -0.000 0.000 0.311 197 H C -0.366 175.032 175.328 0.117 0.000 1.175 197 H CA 0.853 56.974 56.048 0.121 0.000 1.143 197 H CB -1.221 28.588 29.762 0.079 0.000 1.434 197 H HN 0.368 nan 8.280 nan 0.000 0.418 198 D N -0.433 120.057 120.400 0.150 0.000 2.585 198 D HA 0.566 5.206 4.640 -0.000 0.000 0.254 198 D C 0.092 176.450 176.300 0.096 0.000 1.067 198 D CA 0.169 54.237 54.000 0.114 0.000 1.090 198 D CB 2.005 42.846 40.800 0.069 0.000 1.408 198 D HN 0.251 nan 8.370 nan 0.000 0.554 199 S N -0.261 115.483 115.700 0.073 0.000 2.709 199 S HA 0.812 5.282 4.470 -0.000 0.000 0.302 199 S C -0.906 173.720 174.600 0.043 0.000 1.127 199 S CA -0.680 57.555 58.200 0.059 0.000 0.905 199 S CB 2.039 65.272 63.200 0.056 0.000 1.151 199 S HN 0.414 nan 8.310 nan 0.000 0.510 200 I N 0.050 120.643 120.570 0.037 0.000 2.827 200 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 200 I C 0.222 176.365 176.117 0.043 0.000 1.235 200 I CA -0.114 61.208 61.300 0.036 0.000 1.021 200 I CB 1.777 39.792 38.000 0.026 0.000 1.259 200 I HN 1.034 nan 8.210 nan 0.000 0.427 201 G N 2.985 111.820 108.800 0.059 0.000 2.580 201 G HA2 0.685 4.645 3.960 -0.000 0.000 0.278 201 G HA3 0.685 4.645 3.960 -0.000 0.000 0.278 201 G C -0.413 174.536 174.900 0.081 0.000 1.212 201 G CA -0.015 45.139 45.100 0.089 0.000 0.939 201 G HN 1.112 nan 8.290 nan 0.000 0.513 202 G N -2.548 106.323 108.800 0.120 0.000 2.623 202 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 202 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 202 G C -1.927 173.046 174.900 0.120 0.000 1.437 202 G CA -0.401 44.749 45.100 0.082 0.000 0.798 202 G HN 0.990 nan 8.290 nan 0.000 0.488 203 V N 0.123 120.059 119.914 0.036 0.000 2.588 203 V HA 0.785 4.905 4.120 -0.000 0.000 0.304 203 V C 0.314 176.408 176.094 -0.001 0.000 1.042 203 V CA -0.534 61.731 62.300 -0.058 0.000 0.877 203 V CB 1.260 32.934 31.823 -0.248 0.000 0.996 203 V HN 1.363 nan 8.190 nan 0.000 0.425 204 A N 4.392 127.254 122.820 0.071 0.000 2.324 204 A HA 0.909 5.229 4.320 -0.000 0.000 0.330 204 A C -1.096 176.494 177.584 0.010 0.000 1.165 204 A CA -0.548 51.535 52.037 0.076 0.000 0.813 204 A CB 1.355 20.480 19.000 0.208 0.000 1.197 204 A HN 0.828 nan 8.150 nan 0.000 0.484 205 L N 3.615 124.825 121.223 -0.022 0.000 2.313 205 L HA 0.636 4.976 4.340 -0.000 0.000 0.283 205 L C -1.019 175.891 176.870 0.066 0.000 1.013 205 L CA -0.347 54.467 54.840 -0.043 0.000 0.816 205 L CB 1.115 43.052 42.059 -0.204 0.000 1.236 205 L HN 0.535 nan 8.230 nan 0.000 0.419 206 I N 4.934 125.540 120.570 0.060 0.000 2.509 206 I HA 0.578 4.748 4.170 -0.000 0.000 0.293 206 I C -0.311 175.821 176.117 0.024 0.000 1.020 206 I CA -0.621 60.718 61.300 0.064 0.000 1.088 206 I CB 1.605 39.629 38.000 0.039 0.000 1.267 206 I HN 0.708 nan 8.210 nan 0.000 0.430 207 R N 3.541 124.018 120.500 -0.038 0.000 2.725 207 R HA 0.852 5.192 4.340 -0.000 0.000 0.277 207 R C -1.731 174.482 176.300 -0.144 0.000 0.987 207 R CA -0.558 55.472 56.100 -0.117 0.000 0.901 207 R CB 2.525 32.678 30.300 -0.245 0.000 1.207 207 R HN 0.837 nan 8.270 nan 0.000 0.463 208 A N 3.898 126.653 122.820 -0.110 0.000 2.356 208 A HA 0.731 5.051 4.320 -0.000 0.000 0.310 208 A C -0.967 176.560 177.584 -0.095 0.000 1.075 208 A CA -0.834 51.146 52.037 -0.095 0.000 0.746 208 A CB 1.057 20.023 19.000 -0.057 0.000 1.221 208 A HN 0.949 nan 8.150 nan 0.000 0.443 209 R N 0.320 120.760 120.500 -0.099 0.000 2.810 209 R HA 0.764 5.104 4.340 -0.000 0.000 0.266 209 R C -0.594 175.668 176.300 -0.063 0.000 1.061 209 R CA -0.498 55.553 56.100 -0.081 0.000 0.943 209 R CB 1.007 31.244 30.300 -0.106 0.000 1.237 209 R HN 0.596 nan 8.270 nan 0.000 0.459 210 S N -0.424 115.249 115.700 -0.046 0.000 2.562 210 S HA 0.296 4.766 4.470 -0.000 0.000 0.275 210 S C 1.182 175.758 174.600 -0.039 0.000 1.281 210 S CA -0.922 57.257 58.200 -0.035 0.000 1.045 210 S CB 0.477 63.665 63.200 -0.020 0.000 0.962 210 S HN 0.577 nan 8.310 nan 0.000 0.503 211 I N 2.811 123.359 120.570 -0.036 0.000 2.286 211 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 211 I C 0.880 176.982 176.117 -0.024 0.000 1.104 211 I CA 0.831 62.111 61.300 -0.035 0.000 1.397 211 I CB -0.125 37.855 38.000 -0.032 0.000 1.072 211 I HN 0.529 nan 8.210 nan 0.000 0.417 212 K N 2.418 122.807 120.400 -0.019 0.000 2.363 212 K HA 0.109 4.429 4.320 -0.000 0.000 0.289 212 K C -0.155 176.439 176.600 -0.010 0.000 1.063 212 K CA -0.028 56.252 56.287 -0.012 0.000 0.967 212 K CB 0.127 32.621 32.500 -0.010 0.000 0.987 212 K HN 0.110 nan 8.250 nan 0.000 0.473 213 T N 4.562 119.111 114.554 -0.008 0.000 2.658 213 T HA -0.129 4.221 4.350 -0.000 0.000 0.252 213 T C 0.650 175.350 174.700 -0.001 0.000 1.021 213 T CA 0.188 62.285 62.100 -0.004 0.000 1.169 213 T CB -0.259 68.609 68.868 0.000 0.000 1.015 213 T HN 0.698 nan 8.240 nan 0.000 0.489 214 N N 1.214 119.914 118.700 -0.000 0.000 2.661 214 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 214 N C 0.024 175.539 175.510 0.008 0.000 1.142 214 N CA 1.031 54.085 53.050 0.006 0.000 0.727 214 N CB -0.694 37.800 38.487 0.011 0.000 1.099 214 N HN 0.762 nan 8.380 nan 0.000 0.558 215 Q N 0.437 120.239 119.800 0.003 0.000 2.293 215 Q HA 0.220 4.560 4.340 -0.000 0.000 0.251 215 Q C 0.371 176.377 176.000 0.010 0.000 0.930 215 Q CA -0.450 55.356 55.803 0.006 0.000 0.893 215 Q CB 1.042 29.780 28.738 0.001 0.000 1.215 215 Q HN -0.065 nan 8.270 nan 0.000 0.425 216 K N 1.822 122.233 120.400 0.019 0.000 2.414 216 K HA 0.163 4.482 4.320 -0.000 0.000 0.272 216 K C 0.232 176.842 176.600 0.017 0.000 0.993 216 K CA 0.074 56.378 56.287 0.028 0.000 0.964 216 K CB 0.278 32.806 32.500 0.046 0.000 0.925 216 K HN 0.495 nan 8.250 nan 0.000 0.487 217 L N 2.795 124.027 121.223 0.016 0.000 2.475 217 L HA 0.210 4.550 4.340 -0.000 0.000 0.253 217 L C -1.819 175.060 176.870 0.015 0.000 1.198 217 L CA -2.002 52.842 54.840 0.005 0.000 0.814 217 L CB 0.161 42.218 42.059 -0.003 0.000 1.134 217 L HN 0.327 nan 8.230 nan 0.000 0.478 218 P HA 0.081 nan 4.420 nan 0.000 0.266 218 P C -0.862 176.457 177.300 0.031 0.000 1.195 218 P CA 0.328 63.438 63.100 0.018 0.000 0.768 218 P CB 0.351 32.055 31.700 0.007 0.000 0.838 219 I N 2.048 122.647 120.570 0.048 0.000 2.331 219 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 219 I C 1.311 177.463 176.117 0.058 0.000 0.998 219 I CA 0.192 61.528 61.300 0.059 0.000 1.267 219 I CB 0.859 38.908 38.000 0.082 0.000 1.386 219 I HN 0.666 nan 8.210 nan 0.000 0.476 220 G N 5.251 114.080 108.800 0.048 0.000 2.175 220 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.182 220 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.182 220 G C 0.008 174.932 174.900 0.040 0.000 1.003 220 G CA -0.745 44.383 45.100 0.047 0.000 0.666 220 G HN 0.444 nan 8.290 nan 0.000 0.506 221 L N 0.875 122.117 121.223 0.032 0.000 2.455 221 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 221 L C 1.088 177.972 176.870 0.022 0.000 1.174 221 L CA 1.037 55.894 54.840 0.027 0.000 0.869 221 L CB 0.833 42.904 42.059 0.019 0.000 1.130 221 L HN 0.998 nan 8.230 nan 0.000 0.474 222 G N 2.743 111.559 108.800 0.026 0.000 2.535 222 G HA2 0.022 3.982 3.960 -0.000 0.000 0.662 222 G HA3 0.022 3.982 3.960 -0.000 0.000 0.662 222 G C -1.585 173.329 174.900 0.022 0.000 1.417 222 G CA -0.923 44.190 45.100 0.021 0.000 0.866 222 G HN 0.331 nan 8.290 nan 0.000 0.647 223 Q N 0.671 120.485 119.800 0.024 0.000 2.333 223 Q HA 0.655 4.995 4.340 -0.000 0.000 0.268 223 Q C 0.962 176.970 176.000 0.013 0.000 1.007 223 Q CA 0.389 56.207 55.803 0.026 0.000 0.810 223 Q CB 1.356 30.119 28.738 0.043 0.000 1.264 223 Q HN 2.354 nan 8.270 nan 0.000 0.452 224 G N 1.719 110.520 108.800 0.000 0.000 2.581 224 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.289 224 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.289 224 G C 0.614 175.463 174.900 -0.084 0.000 1.303 224 G CA 0.275 45.361 45.100 -0.023 0.000 0.931 224 G HN 0.600 nan 8.290 nan 0.000 0.555 225 L N -1.544 119.576 121.223 -0.173 0.000 2.270 225 L HA 0.185 4.524 4.340 -0.000 0.000 0.210 225 L C 1.947 178.460 176.870 -0.594 0.000 1.104 225 L CA 0.908 55.501 54.840 -0.411 0.000 0.804 225 L CB -0.057 41.646 42.059 -0.592 0.000 0.937 225 L HN 0.504 nan 8.230 nan 0.000 0.450 226 Y N -0.712 119.596 120.300 0.014 0.000 2.584 226 Y HA 0.438 4.988 4.550 -0.000 0.000 0.254 226 Y C 1.003 176.913 175.900 0.018 0.000 1.177 226 Y CA -0.349 57.759 58.100 0.014 0.000 1.216 226 Y CB 0.458 38.925 38.460 0.013 0.000 1.172 226 Y HN 0.006 nan 8.280 nan 0.000 0.529 227 A N -0.122 122.749 122.820 0.085 0.000 2.843 227 A HA 0.300 4.620 4.320 -0.000 0.000 0.248 227 A C 0.092 177.697 177.584 0.036 0.000 0.904 227 A CA -0.634 51.446 52.037 0.073 0.000 1.091 227 A CB -0.100 18.947 19.000 0.079 0.000 1.208 227 A HN 0.070 nan 8.150 nan 0.000 0.476 228 K N -0.262 120.146 120.400 0.013 0.000 2.276 228 K HA 0.164 4.484 4.320 -0.000 0.000 0.259 228 K C 1.150 177.758 176.600 0.013 0.000 1.001 228 K CA -0.423 55.863 56.287 -0.002 0.000 0.927 228 K CB 0.800 33.286 32.500 -0.023 0.000 0.969 228 K HN 0.287 nan 8.250 nan 0.000 0.490 229 L N 2.852 124.080 121.223 0.009 0.000 1.994 229 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 229 L C 1.683 178.560 176.870 0.011 0.000 1.071 229 L CA 2.116 56.963 54.840 0.012 0.000 0.745 229 L CB -0.648 41.414 42.059 0.006 0.000 0.892 229 L HN 0.831 nan 8.230 nan 0.000 0.431 230 D N -0.425 119.978 120.400 0.005 0.000 2.178 230 D HA -0.160 4.479 4.640 -0.000 0.000 0.201 230 D C 1.943 178.251 176.300 0.012 0.000 0.980 230 D CA 1.317 55.321 54.000 0.007 0.000 0.842 230 D CB -0.675 40.127 40.800 0.004 0.000 0.948 230 D HN 0.432 nan 8.370 nan 0.000 0.472 231 A N 0.902 123.731 122.820 0.015 0.000 1.898 231 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 231 A C 2.156 179.758 177.584 0.030 0.000 1.181 231 A CA 1.275 53.327 52.037 0.025 0.000 0.620 231 A CB -0.289 18.731 19.000 0.034 0.000 0.819 231 A HN -0.019 nan 8.150 nan 0.000 0.442 232 K N -0.179 120.240 120.400 0.032 0.000 2.155 232 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 232 K C 1.775 178.392 176.600 0.030 0.000 1.052 232 K CA 0.898 57.207 56.287 0.036 0.000 0.948 232 K CB -0.499 32.025 32.500 0.041 0.000 0.728 232 K HN 0.614 nan 8.250 nan 0.000 0.448 233 I N 0.828 121.412 120.570 0.023 0.000 2.252 233 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 233 I C 2.350 178.477 176.117 0.016 0.000 1.102 233 I CA 1.093 62.405 61.300 0.020 0.000 1.385 233 I CB -0.321 37.688 38.000 0.015 0.000 1.064 233 I HN 0.023 nan 8.210 nan 0.000 0.414 234 A N 0.131 122.960 122.820 0.015 0.000 1.902 234 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 234 A C 2.314 179.903 177.584 0.008 0.000 1.181 234 A CA 1.776 53.818 52.037 0.009 0.000 0.623 234 A CB -0.612 18.393 19.000 0.009 0.000 0.818 234 A HN 0.483 nan 8.150 nan 0.000 0.443 235 E N -0.114 120.096 120.200 0.018 0.000 2.077 235 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 235 E C 2.117 178.729 176.600 0.021 0.000 0.989 235 E CA 1.074 57.486 56.400 0.020 0.000 0.800 235 E CB -0.218 29.500 29.700 0.030 0.000 0.746 235 E HN 0.546 nan 8.360 nan 0.000 0.452 236 A N 0.707 123.542 122.820 0.025 0.000 1.897 236 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 236 A C 2.128 179.727 177.584 0.024 0.000 1.181 236 A CA 1.328 53.383 52.037 0.031 0.000 0.620 236 A CB -0.255 18.767 19.000 0.037 0.000 0.821 236 A HN 0.233 nan 8.150 nan 0.000 0.443 237 M N -1.755 117.851 119.600 0.009 0.000 2.098 237 M HA 0.006 4.486 4.480 -0.000 0.000 0.262 237 M C 2.248 178.520 176.300 -0.047 0.000 1.072 237 M CA 1.549 56.840 55.300 -0.015 0.000 1.133 237 M CB -1.298 31.286 32.600 -0.026 0.000 1.344 237 M HN 0.453 nan 8.290 nan 0.000 0.414 238 M N 0.883 120.459 119.600 -0.040 0.000 2.267 238 M HA -0.028 4.451 4.480 -0.000 0.000 0.263 238 M C 1.815 178.098 176.300 -0.027 0.000 1.063 238 M CA 1.406 56.677 55.300 -0.048 0.000 1.090 238 M CB -0.936 31.646 32.600 -0.030 0.000 1.392 238 M HN 0.290 nan 8.290 nan 0.000 0.422 239 G N -0.375 108.424 108.800 -0.002 0.000 2.534 239 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 239 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 239 G C 0.614 175.535 174.900 0.036 0.000 1.128 239 G CA -0.224 44.888 45.100 0.020 0.000 0.784 239 G HN 0.392 nan 8.290 nan 0.000 0.542 240 L N 1.623 122.863 121.223 0.027 0.000 2.410 240 L HA 0.112 4.452 4.340 -0.000 0.000 0.273 240 L C 0.406 177.315 176.870 0.065 0.000 1.144 240 L CA -0.394 54.485 54.840 0.066 0.000 0.863 240 L CB 0.520 42.628 42.059 0.082 0.000 1.140 240 L HN 0.193 nan 8.230 nan 0.000 0.463 241 N N 2.998 121.763 118.700 0.109 0.000 2.412 241 N HA 0.011 4.751 4.740 -0.000 0.000 0.258 241 N C 0.903 176.494 175.510 0.136 0.000 1.236 241 N CA 0.986 54.101 53.050 0.108 0.000 0.882 241 N CB 0.447 39.013 38.487 0.132 0.000 1.066 241 N HN 0.919 nan 8.380 nan 0.000 0.465 242 G N 1.788 110.641 108.800 0.087 0.000 2.213 242 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.226 242 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.226 242 G C -0.056 174.847 174.900 0.006 0.000 0.992 242 G CA -0.026 45.152 45.100 0.129 0.000 0.632 242 G HN 0.556 nan 8.290 nan 0.000 0.511 243 V N 1.896 121.719 119.914 -0.153 0.000 2.461 243 V HA 0.514 4.634 4.120 -0.000 0.000 0.275 243 V C 0.914 176.922 176.094 -0.143 0.000 1.047 243 V CA 0.104 62.210 62.300 -0.322 0.000 0.955 243 V CB 1.620 33.210 31.823 -0.388 0.000 0.988 243 V HN 0.202 nan 8.190 nan 0.000 0.471 244 K N 2.849 123.185 120.400 -0.107 0.000 2.402 244 K HA 0.578 4.898 4.320 -0.000 0.000 0.203 244 K C 0.091 176.654 176.600 -0.061 0.000 1.077 244 K CA 0.359 56.611 56.287 -0.058 0.000 1.051 244 K CB 1.492 33.975 32.500 -0.028 0.000 0.907 244 K HN 0.731 nan 8.250 nan 0.000 0.554 245 A N 0.234 123.020 122.820 -0.057 0.000 2.594 245 A HA 0.621 4.941 4.320 -0.000 0.000 0.296 245 A C -1.473 176.120 177.584 0.015 0.000 1.056 245 A CA -0.582 51.423 52.037 -0.053 0.000 0.693 245 A CB 1.445 20.346 19.000 -0.165 0.000 1.278 245 A HN -0.141 nan 8.150 nan 0.000 0.408 246 V N 1.321 121.242 119.914 0.011 0.000 2.760 246 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 246 V C -0.505 175.617 176.094 0.047 0.000 1.077 246 V CA -0.509 61.814 62.300 0.039 0.000 0.910 246 V CB 1.929 33.753 31.823 0.002 0.000 1.008 246 V HN 0.953 nan 8.190 nan 0.000 0.424 247 E N 4.049 124.295 120.200 0.076 0.000 2.288 247 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 247 E C -1.533 175.098 176.600 0.052 0.000 0.885 247 E CA -0.894 55.546 56.400 0.067 0.000 0.767 247 E CB 2.825 32.589 29.700 0.107 0.000 1.220 247 E HN 0.344 nan 8.360 nan 0.000 0.427 248 I N 2.421 123.019 120.570 0.046 0.000 2.389 248 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 248 I C 1.030 177.178 176.117 0.050 0.000 0.999 248 I CA 0.221 61.544 61.300 0.037 0.000 1.129 248 I CB 0.293 38.309 38.000 0.027 0.000 1.288 248 I HN 0.879 nan 8.210 nan 0.000 0.444 249 G N 6.971 115.794 108.800 0.038 0.000 2.583 249 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.292 249 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.292 249 G C 1.010 175.951 174.900 0.067 0.000 1.203 249 G CA 0.747 45.870 45.100 0.038 0.000 0.987 249 G HN 0.600 nan 8.290 nan 0.000 0.554 250 K N 2.102 122.556 120.400 0.089 0.000 2.281 250 K HA 0.187 4.506 4.320 -0.000 0.000 0.203 250 K C 2.160 178.835 176.600 0.125 0.000 1.046 250 K CA 2.372 58.732 56.287 0.121 0.000 0.938 250 K CB -1.053 31.566 32.500 0.198 0.000 0.737 250 K HN 2.220 nan 8.250 nan 0.000 0.458 251 G N -0.394 108.474 108.800 0.114 0.000 2.634 251 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.309 251 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.309 251 G C 1.049 175.987 174.900 0.063 0.000 1.265 251 G CA 1.742 46.892 45.100 0.083 0.000 0.998 251 G HN 0.649 nan 8.290 nan 0.000 0.551 252 V N -1.642 118.299 119.914 0.045 0.000 2.594 252 V HA -0.020 4.099 4.120 -0.000 0.000 0.253 252 V C 2.271 178.384 176.094 0.032 0.000 1.069 252 V CA 2.999 65.309 62.300 0.018 0.000 1.082 252 V CB -0.754 31.064 31.823 -0.009 0.000 0.680 252 V HN 0.729 nan 8.190 nan 0.000 0.469 253 E N 1.023 121.258 120.200 0.059 0.000 2.338 253 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 253 E C 2.353 179.003 176.600 0.084 0.000 1.007 253 E CA 1.114 57.554 56.400 0.067 0.000 0.849 253 E CB -0.189 29.559 29.700 0.080 0.000 0.774 253 E HN 0.711 nan 8.360 nan 0.000 0.506 254 S N 1.137 116.897 115.700 0.100 0.000 2.370 254 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 254 S C 2.131 176.721 174.600 -0.015 0.000 1.033 254 S CA 1.514 59.775 58.200 0.100 0.000 1.011 254 S CB -0.232 62.994 63.200 0.043 0.000 0.852 254 S HN 0.392 nan 8.310 nan 0.000 0.457 255 S N 1.066 116.751 115.700 -0.025 0.000 2.547 255 S HA 0.140 4.610 4.470 -0.000 0.000 0.235 255 S C 1.291 175.882 174.600 -0.015 0.000 0.980 255 S CA 0.452 58.628 58.200 -0.040 0.000 0.941 255 S CB -0.443 62.736 63.200 -0.034 0.000 0.763 255 S HN 0.445 nan 8.310 nan 0.000 0.532 256 L N -0.194 121.036 121.223 0.011 0.000 2.640 256 L HA 0.385 4.725 4.340 -0.000 0.000 0.230 256 L C -0.229 176.660 176.870 0.032 0.000 1.123 256 L CA -0.204 54.648 54.840 0.020 0.000 0.900 256 L CB 0.032 42.107 42.059 0.027 0.000 1.146 256 L HN 0.236 nan 8.230 nan 0.000 0.484 257 L N -0.003 121.248 121.223 0.047 0.000 2.375 257 L HA 0.351 4.691 4.340 -0.000 0.000 0.268 257 L C 0.301 177.201 176.870 0.050 0.000 1.058 257 L CA -0.142 54.741 54.840 0.072 0.000 0.803 257 L CB 1.126 43.275 42.059 0.151 0.000 1.212 257 L HN -0.058 nan 8.230 nan 0.000 0.451 258 K N 0.214 120.649 120.400 0.059 0.000 2.090 258 K HA 0.381 4.700 4.320 -0.000 0.000 0.249 258 K C 1.055 177.698 176.600 0.071 0.000 0.995 258 K CA -0.000 56.313 56.287 0.044 0.000 0.914 258 K CB 0.705 33.228 32.500 0.037 0.000 1.057 258 K HN 0.741 nan 8.250 nan 0.000 0.462 259 G N 0.601 109.433 108.800 0.054 0.000 2.476 259 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 259 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 259 G C 1.441 176.403 174.900 0.102 0.000 1.164 259 G CA 1.469 46.615 45.100 0.078 0.000 0.768 259 G HN 0.653 nan 8.290 nan 0.000 0.560 260 S N 0.219 115.962 115.700 0.071 0.000 2.469 260 S HA -0.018 4.452 4.470 -0.000 0.000 0.238 260 S C 1.852 176.493 174.600 0.068 0.000 0.998 260 S CA 1.576 59.814 58.200 0.062 0.000 0.957 260 S CB -0.108 63.118 63.200 0.043 0.000 0.764 260 S HN 0.633 nan 8.310 nan 0.000 0.514 261 E N -0.758 119.494 120.200 0.087 0.000 2.216 261 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 261 E C 1.559 178.222 176.600 0.105 0.000 0.973 261 E CA 0.504 56.954 56.400 0.083 0.000 0.851 261 E CB -0.119 29.630 29.700 0.081 0.000 0.804 261 E HN 0.693 nan 8.360 nan 0.000 0.477 262 Y N 1.736 122.049 120.300 0.021 0.000 2.266 262 Y HA 0.099 4.649 4.550 -0.000 0.000 0.294 262 Y C 0.251 176.167 175.900 0.028 0.000 1.127 262 Y CA 0.159 58.272 58.100 0.021 0.000 1.140 262 Y CB 0.153 38.622 38.460 0.015 0.000 1.071 262 Y HN -0.185 nan 8.280 nan 0.000 0.525 263 N N 3.089 121.936 118.700 0.245 0.000 2.131 263 N HA -0.117 4.623 4.740 -0.000 0.000 0.276 263 N C -1.278 174.247 175.510 0.025 0.000 1.295 263 N CA 0.824 53.968 53.050 0.157 0.000 0.818 263 N CB -0.059 38.514 38.487 0.144 0.000 1.049 263 N HN 0.264 nan 8.380 nan 0.000 0.484 264 D N 2.502 122.912 120.400 0.016 0.000 2.316 264 D HA 0.192 4.831 4.640 -0.000 0.000 0.245 264 D C 0.629 177.034 176.300 0.175 0.000 1.171 264 D CA -0.243 53.794 54.000 0.062 0.000 0.856 264 D CB 0.909 41.742 40.800 0.055 0.000 1.090 264 D HN 0.274 nan 8.370 nan 0.000 0.476 265 L N 1.639 122.929 121.223 0.112 0.000 2.456 265 L HA 0.443 4.783 4.340 -0.000 0.000 0.257 265 L C 0.590 177.479 176.870 0.032 0.000 1.162 265 L CA -0.477 54.404 54.840 0.070 0.000 0.808 265 L CB 0.467 42.545 42.059 0.032 0.000 1.136 265 L HN 0.161 nan 8.230 nan 0.000 0.466 266 M N 1.044 120.596 119.600 -0.080 0.000 2.518 266 M HA 0.368 4.847 4.480 -0.000 0.000 0.300 266 M C -1.309 174.899 176.300 -0.152 0.000 1.175 266 M CA -0.761 54.399 55.300 -0.232 0.000 0.890 266 M CB 2.337 34.671 32.600 -0.443 0.000 1.710 266 M HN 0.592 nan 8.290 nan 0.000 0.453 267 D N -0.178 120.130 120.400 -0.153 0.000 2.727 267 D HA 0.178 4.818 4.640 -0.000 0.000 0.264 267 D C 0.277 176.508 176.300 -0.114 0.000 1.101 267 D CA -0.574 53.366 54.000 -0.099 0.000 1.122 267 D CB 0.633 41.397 40.800 -0.060 0.000 1.390 267 D HN 0.688 nan 8.370 nan 0.000 0.606 268 Q N -0.652 119.102 119.800 -0.077 0.000 2.170 268 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 268 Q C 1.461 177.420 176.000 -0.068 0.000 0.976 268 Q CA 1.417 57.178 55.803 -0.069 0.000 0.858 268 Q CB 0.096 28.808 28.738 -0.045 0.000 0.907 268 Q HN 0.357 nan 8.270 nan 0.000 0.433 269 K N -1.243 119.122 120.400 -0.058 0.000 2.243 269 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 269 K C 0.561 177.131 176.600 -0.049 0.000 1.051 269 K CA 0.644 56.907 56.287 -0.041 0.000 0.970 269 K CB 0.761 33.249 32.500 -0.020 0.000 0.755 269 K HN 0.296 nan 8.250 nan 0.000 0.465 270 G N -0.170 108.569 108.800 -0.101 0.000 2.351 270 G HA2 0.094 4.054 3.960 -0.000 0.000 0.279 270 G HA3 0.094 4.054 3.960 -0.000 0.000 0.279 270 G C -1.568 173.202 174.900 -0.218 0.000 1.297 270 G CA -1.110 43.909 45.100 -0.135 0.000 0.886 270 G HN -0.036 nan 8.290 nan 0.000 0.493 271 F N 0.690 120.636 119.950 -0.007 0.000 2.418 271 F HA 0.449 4.976 4.527 -0.000 0.000 0.341 271 F C 1.836 177.628 175.800 -0.014 0.000 1.120 271 F CA -0.328 57.664 58.000 -0.012 0.000 1.232 271 F CB 0.973 39.962 39.000 -0.017 0.000 1.175 271 F HN 0.229 nan 8.300 nan 0.000 0.569 272 L N 1.096 122.399 121.223 0.133 0.000 2.509 272 L HA 0.091 4.431 4.340 -0.000 0.000 0.222 272 L C 0.431 177.341 176.870 0.065 0.000 1.123 272 L CA 0.298 55.179 54.840 0.070 0.000 0.856 272 L CB -0.548 41.532 42.059 0.035 0.000 0.985 272 L HN 0.703 nan 8.230 nan 0.000 0.456 273 S N -2.453 113.297 115.700 0.083 0.000 2.625 273 S HA 0.352 4.822 4.470 -0.000 0.000 0.271 273 S C -0.603 173.996 174.600 -0.002 0.000 1.161 273 S CA -0.846 57.369 58.200 0.025 0.000 0.820 273 S CB 1.951 65.144 63.200 -0.012 0.000 1.137 273 S HN -0.017 nan 8.310 nan 0.000 0.470 274 N N -0.620 118.050 118.700 -0.050 0.000 2.644 274 N HA 0.357 5.097 4.740 -0.000 0.000 0.313 274 N C 0.559 175.983 175.510 -0.143 0.000 1.863 274 N CA -0.417 52.574 53.050 -0.099 0.000 0.918 274 N CB 0.117 38.572 38.487 -0.054 0.000 1.320 274 N HN 0.558 nan 8.380 nan 0.000 0.490 275 R N -0.844 119.506 120.500 -0.251 0.000 2.115 275 R HA 0.094 4.434 4.340 -0.000 0.000 0.230 275 R C 1.611 177.763 176.300 -0.246 0.000 1.111 275 R CA 1.080 56.972 56.100 -0.347 0.000 0.976 275 R CB -0.036 29.766 30.300 -0.830 0.000 0.870 275 R HN 0.117 nan 8.270 nan 0.000 0.445 276 S N -0.410 115.146 115.700 -0.240 0.000 2.469 276 S HA -0.025 4.445 4.470 -0.000 0.000 0.238 276 S C 1.330 175.897 174.600 -0.055 0.000 0.998 276 S CA 1.076 59.229 58.200 -0.079 0.000 0.957 276 S CB -0.144 62.960 63.200 -0.160 0.000 0.764 276 S HN 0.686 nan 8.310 nan 0.000 0.514 277 G N 0.368 109.121 108.800 -0.078 0.000 2.198 277 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.260 277 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.260 277 G C 0.911 175.773 174.900 -0.063 0.000 1.025 277 G CA 0.432 45.505 45.100 -0.045 0.000 0.769 277 G HN 1.381 nan 8.290 nan 0.000 0.507 278 G N -3.212 105.520 108.800 -0.114 0.000 2.176 278 G HA2 0.022 3.981 3.960 -0.000 0.000 0.253 278 G HA3 0.022 3.981 3.960 -0.000 0.000 0.253 278 G C 0.262 175.097 174.900 -0.108 0.000 0.979 278 G CA 0.564 45.594 45.100 -0.117 0.000 0.641 278 G HN 1.792 nan 8.290 nan 0.000 0.530 279 V N 0.737 120.594 119.914 -0.094 0.000 2.443 279 V HA 0.743 4.862 4.120 -0.000 0.000 0.293 279 V C -0.430 175.624 176.094 -0.067 0.000 1.021 279 V CA -0.767 61.495 62.300 -0.065 0.000 0.848 279 V CB 1.688 33.494 31.823 -0.030 0.000 0.998 279 V HN 0.493 nan 8.190 nan 0.000 0.424 280 L N 4.385 125.565 121.223 -0.072 0.000 2.372 280 L HA 0.871 5.210 4.340 -0.000 0.000 0.274 280 L C 0.765 177.627 176.870 -0.014 0.000 0.988 280 L CA 1.130 55.940 54.840 -0.049 0.000 0.833 280 L CB 1.500 43.501 42.059 -0.095 0.000 1.236 280 L HN 0.909 nan 8.230 nan 0.000 0.410 281 G N 3.085 111.882 108.800 -0.004 0.000 2.153 281 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.252 281 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.252 281 G C 1.012 175.901 174.900 -0.019 0.000 0.994 281 G CA 0.563 45.659 45.100 -0.007 0.000 0.698 281 G HN 2.074 nan 8.290 nan 0.000 0.521 282 G N -1.963 106.826 108.800 -0.018 0.000 2.175 282 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 282 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 282 G C 0.182 175.075 174.900 -0.012 0.000 0.982 282 G CA 0.968 46.056 45.100 -0.020 0.000 0.641 282 G HN 1.188 nan 8.290 nan 0.000 0.527 283 M N 1.376 120.970 119.600 -0.010 0.000 2.535 283 M HA 0.530 5.010 4.480 -0.000 0.000 0.314 283 M C 0.712 177.006 176.300 -0.010 0.000 1.153 283 M CA -0.496 54.803 55.300 -0.002 0.000 0.924 283 M CB 2.261 34.867 32.600 0.009 0.000 1.710 283 M HN 0.444 nan 8.290 nan 0.000 0.451 284 S N 1.046 116.744 115.700 -0.005 0.000 2.549 284 S HA 0.070 4.540 4.470 -0.000 0.000 0.286 284 S C 0.397 174.992 174.600 -0.008 0.000 1.314 284 S CA -0.352 57.839 58.200 -0.015 0.000 1.062 284 S CB 0.102 63.301 63.200 -0.003 0.000 0.865 284 S HN 0.832 nan 8.310 nan 0.000 0.498 285 N N 1.915 120.585 118.700 -0.049 0.000 2.230 285 N HA 0.233 4.973 4.740 -0.000 0.000 0.202 285 N C 1.149 176.708 175.510 0.082 0.000 1.119 285 N CA 0.303 53.342 53.050 -0.018 0.000 0.851 285 N CB -0.009 38.306 38.487 -0.287 0.000 0.990 285 N HN 1.123 nan 8.380 nan 0.000 0.497 286 G N -0.422 108.403 108.800 0.043 0.000 2.279 286 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.223 286 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.223 286 G C -0.069 174.861 174.900 0.050 0.000 1.015 286 G CA 0.026 45.170 45.100 0.074 0.000 0.621 286 G HN 0.377 nan 8.290 nan 0.000 0.506 287 E N 1.516 121.725 120.200 0.015 0.000 2.376 287 E HA 0.392 4.742 4.350 -0.000 0.000 0.254 287 E C 0.549 177.132 176.600 -0.027 0.000 1.213 287 E CA -0.409 55.990 56.400 -0.001 0.000 0.945 287 E CB 0.266 29.938 29.700 -0.046 0.000 1.057 287 E HN 0.637 nan 8.360 nan 0.000 0.479 288 E N 0.559 120.745 120.200 -0.024 0.000 2.414 288 E HA 0.062 4.411 4.350 -0.000 0.000 0.263 288 E C -0.108 176.467 176.600 -0.042 0.000 1.000 288 E CA 0.191 56.570 56.400 -0.035 0.000 0.914 288 E CB 0.379 30.060 29.700 -0.031 0.000 0.948 288 E HN 0.263 nan 8.360 nan 0.000 0.444 289 I N 4.342 124.885 120.570 -0.044 0.000 2.352 289 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 289 I C -0.156 175.943 176.117 -0.030 0.000 1.036 289 I CA -0.303 60.974 61.300 -0.037 0.000 1.336 289 I CB 0.436 38.417 38.000 -0.032 0.000 1.407 289 I HN 0.273 nan 8.210 nan 0.000 0.497 290 I N 8.059 128.618 120.570 -0.018 0.000 2.355 290 I HA 0.391 4.560 4.170 -0.000 0.000 0.288 290 I C -0.162 175.958 176.117 0.005 0.000 0.999 290 I CA -0.527 60.770 61.300 -0.004 0.000 1.163 290 I CB 1.448 39.452 38.000 0.007 0.000 1.316 290 I HN 0.142 nan 8.210 nan 0.000 0.454 291 V N 7.230 127.148 119.914 0.007 0.000 2.656 291 V HA 0.558 4.677 4.120 -0.000 0.000 0.307 291 V C -0.025 176.078 176.094 0.015 0.000 1.051 291 V CA -0.877 61.432 62.300 0.016 0.000 0.893 291 V CB 2.745 34.577 31.823 0.015 0.000 0.999 291 V HN 0.622 nan 8.190 nan 0.000 0.426 292 R N 2.250 122.767 120.500 0.028 0.000 2.480 292 R HA 0.785 5.125 4.340 -0.000 0.000 0.306 292 R C -1.630 174.687 176.300 0.028 0.000 0.958 292 R CA -0.625 55.482 56.100 0.012 0.000 0.861 292 R CB 2.398 32.724 30.300 0.043 0.000 1.171 292 R HN 0.542 nan 8.270 nan 0.000 0.445 293 V N 3.525 123.423 119.914 -0.026 0.000 2.444 293 V HA 0.253 4.373 4.120 -0.000 0.000 0.294 293 V C -0.785 175.221 176.094 -0.146 0.000 1.022 293 V CA -0.971 61.293 62.300 -0.060 0.000 0.850 293 V CB 1.455 33.231 31.823 -0.077 0.000 0.992 293 V HN 0.723 nan 8.190 nan 0.000 0.426 294 H N 4.570 123.557 119.070 -0.138 0.000 2.552 294 H HA 0.564 5.120 4.556 -0.000 0.000 0.311 294 H C -0.794 174.426 175.328 -0.180 0.000 1.071 294 H CA -0.202 55.810 56.048 -0.059 0.000 1.307 294 H CB 0.603 30.349 29.762 -0.027 0.000 1.416 294 H HN 0.494 nan 8.280 nan 0.000 0.464 295 F N 2.607 122.605 119.950 0.080 0.000 2.421 295 F HA 0.265 4.791 4.527 -0.000 0.000 0.337 295 F C 0.810 176.643 175.800 0.055 0.000 1.105 295 F CA -1.082 56.952 58.000 0.057 0.000 1.049 295 F CB 1.066 40.086 39.000 0.032 0.000 1.139 295 F HN 0.450 nan 8.300 nan 0.000 0.479 296 K N 3.661 124.178 120.400 0.195 0.000 2.120 296 K HA 0.444 4.764 4.320 -0.000 0.000 0.245 296 K C -2.743 173.933 176.600 0.126 0.000 1.024 296 K CA -1.543 54.817 56.287 0.122 0.000 0.906 296 K CB 0.033 32.573 32.500 0.065 0.000 1.051 296 K HN 0.226 nan 8.250 nan 0.000 0.491 297 P HA -0.015 nan 4.420 nan 0.000 0.272 297 P C -0.586 176.740 177.300 0.043 0.000 1.230 297 P CA -0.196 62.941 63.100 0.061 0.000 0.788 297 P CB 0.250 31.978 31.700 0.046 0.000 0.949 298 T N 4.217 118.792 114.554 0.035 0.000 2.905 298 T HA 0.015 4.364 4.350 -0.000 0.000 0.299 298 T C -1.390 173.298 174.700 -0.021 0.000 1.024 298 T CA -0.176 61.933 62.100 0.016 0.000 1.151 298 T CB -0.606 68.283 68.868 0.035 0.000 0.987 298 T HN 0.378 nan 8.240 nan 0.000 0.535 299 P HA -0.026 nan 4.420 nan 0.000 0.215 299 P C 0.329 177.600 177.300 -0.049 0.000 1.157 299 P CA 0.722 63.711 63.100 -0.185 0.000 0.868 299 P CB 0.203 31.526 31.700 -0.628 0.000 0.788 300 S N 0.906 116.599 115.700 -0.012 0.000 2.455 300 S HA 0.327 4.796 4.470 -0.000 0.000 0.278 300 S C 0.465 174.886 174.600 -0.299 0.000 1.216 300 S CA -0.186 57.919 58.200 -0.159 0.000 1.055 300 S CB -0.818 62.140 63.200 -0.403 0.000 0.939 300 S HN 0.058 nan 8.310 nan 0.000 0.494 301 I N -0.159 120.338 120.570 -0.122 0.000 2.647 301 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 301 I C -0.542 175.732 176.117 0.261 0.000 1.078 301 I CA -1.085 60.280 61.300 0.108 0.000 1.048 301 I CB 1.647 39.721 38.000 0.122 0.000 1.239 301 I HN 0.534 nan 8.210 nan 0.000 0.421 302 F N 5.067 125.155 119.950 0.229 0.000 2.662 302 F HA 0.325 4.852 4.527 -0.000 0.000 0.365 302 F C -0.221 175.599 175.800 0.034 0.000 1.222 302 F CA -0.024 58.059 58.000 0.137 0.000 1.315 302 F CB 0.002 39.047 39.000 0.075 0.000 1.711 302 F HN 0.627 nan 8.300 nan 0.000 0.651 303 Q N 4.082 124.005 119.800 0.206 0.000 2.340 303 Q HA 0.293 4.633 4.340 -0.000 0.000 0.276 303 Q C -2.532 173.506 176.000 0.062 0.000 1.048 303 Q CA -2.233 53.599 55.803 0.049 0.000 0.832 303 Q CB 2.686 31.459 28.738 0.058 0.000 1.373 303 Q HN 0.182 nan 8.270 nan 0.000 0.409 304 P HA -0.075 nan 4.420 nan 0.000 0.267 304 P C -1.260 176.056 177.300 0.026 0.000 1.205 304 P CA 0.353 63.468 63.100 0.025 0.000 0.765 304 P CB 0.632 32.333 31.700 0.002 0.000 0.828 305 Q N 2.350 122.167 119.800 0.029 0.000 2.285 305 Q HA 0.361 4.701 4.340 -0.000 0.000 0.269 305 Q C -0.199 175.811 176.000 0.017 0.000 1.030 305 Q CA -0.850 54.968 55.803 0.024 0.000 0.788 305 Q CB 2.541 31.300 28.738 0.034 0.000 1.266 305 Q HN 0.372 nan 8.270 nan 0.000 0.438 306 R N 1.226 121.732 120.500 0.010 0.000 2.442 306 R HA 0.375 4.715 4.340 -0.000 0.000 0.291 306 R C 0.003 176.308 176.300 0.009 0.000 1.069 306 R CA 0.280 56.383 56.100 0.007 0.000 1.022 306 R CB 1.106 31.407 30.300 0.002 0.000 0.976 306 R HN 0.624 nan 8.270 nan 0.000 0.443 307 T N 1.961 116.523 114.554 0.013 0.000 2.630 307 T HA 0.629 4.979 4.350 -0.000 0.000 0.300 307 T C -1.355 173.369 174.700 0.039 0.000 1.261 307 T CA -0.721 61.397 62.100 0.030 0.000 1.060 307 T CB 1.059 69.955 68.868 0.048 0.000 1.670 307 T HN 0.606 nan 8.240 nan 0.000 0.473 308 I N 0.275 120.900 120.570 0.091 0.000 2.969 308 I HA 0.787 4.957 4.170 -0.000 0.000 0.307 308 I C -1.122 174.968 176.117 -0.046 0.000 1.149 308 I CA -1.171 60.176 61.300 0.078 0.000 1.008 308 I CB 2.273 40.373 38.000 0.167 0.000 1.232 308 I HN 0.697 nan 8.210 nan 0.000 0.435 309 D N 3.427 123.735 120.400 -0.154 0.000 2.466 309 D HA 0.249 4.888 4.640 -0.000 0.000 0.262 309 D C 1.256 177.265 176.300 -0.485 0.000 1.177 309 D CA -0.685 53.072 54.000 -0.405 0.000 1.035 309 D CB 0.956 41.611 40.800 -0.241 0.000 1.105 309 D HN 0.775 nan 8.370 nan 0.000 0.551 310 I N -3.062 117.130 120.570 -0.631 0.000 2.850 310 I HA -0.131 4.039 4.170 -0.000 0.000 0.266 310 I C 0.619 176.658 176.117 -0.129 0.000 1.257 310 I CA 0.882 61.873 61.300 -0.515 0.000 1.465 310 I CB -0.535 37.171 38.000 -0.491 0.000 1.091 310 I HN 0.104 nan 8.210 nan 0.000 0.467 311 N N 1.425 120.081 118.700 -0.072 0.000 2.336 311 N HA 0.114 4.853 4.740 -0.000 0.000 0.189 311 N C 1.480 177.030 175.510 0.067 0.000 1.113 311 N CA 1.035 54.096 53.050 0.019 0.000 0.858 311 N CB 0.953 39.440 38.487 0.000 0.000 0.970 311 N HN 0.654 nan 8.380 nan 0.000 0.471 312 G N 0.897 109.751 108.800 0.091 0.000 2.175 312 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 312 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 312 G C -0.226 174.724 174.900 0.084 0.000 0.982 312 G CA -0.321 44.861 45.100 0.137 0.000 0.641 312 G HN 0.390 nan 8.290 nan 0.000 0.527 313 N N 0.983 119.707 118.700 0.040 0.000 2.479 313 N HA 0.455 5.194 4.740 -0.000 0.000 0.285 313 N C -0.099 175.418 175.510 0.012 0.000 1.075 313 N CA -0.546 52.517 53.050 0.022 0.000 0.967 313 N CB 0.827 39.317 38.487 0.004 0.000 1.137 313 N HN 0.392 nan 8.380 nan 0.000 0.472 314 E N 1.294 121.503 120.200 0.015 0.000 2.414 314 E HA 0.153 4.503 4.350 -0.000 0.000 0.263 314 E C -0.336 176.261 176.600 -0.004 0.000 1.000 314 E CA -0.110 56.296 56.400 0.010 0.000 0.914 314 E CB 0.274 29.980 29.700 0.011 0.000 0.948 314 E HN 0.578 nan 8.360 nan 0.000 0.444 315 C N 0.551 119.845 119.300 -0.009 0.000 3.332 315 C HA 0.540 5.000 4.460 -0.000 0.000 0.329 315 C C -0.578 174.406 174.990 -0.011 0.000 1.434 315 C CA -1.104 57.904 59.018 -0.017 0.000 1.314 315 C CB 1.305 29.023 27.740 -0.037 0.000 1.664 315 C HN 0.845 nan 8.230 nan 0.000 0.457 316 E N 0.044 120.237 120.200 -0.010 0.000 2.175 316 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 316 E C -1.030 175.570 176.600 -0.000 0.000 0.969 316 E CA -0.248 56.152 56.400 -0.001 0.000 0.796 316 E CB 1.466 31.168 29.700 0.003 0.000 1.104 316 E HN 0.872 nan 8.360 nan 0.000 0.395 317 C N 7.006 126.312 119.300 0.009 0.000 2.255 317 C HA 0.485 4.945 4.460 -0.000 0.000 0.326 317 C C -0.762 174.255 174.990 0.045 0.000 1.258 317 C CA -0.660 58.366 59.018 0.013 0.000 1.676 317 C CB -0.495 27.253 27.740 0.012 0.000 2.314 317 C HN 0.638 nan 8.230 nan 0.000 0.509 318 L N 8.516 129.777 121.223 0.063 0.000 2.454 318 L HA 0.441 4.780 4.340 -0.000 0.000 0.258 318 L C -0.872 176.089 176.870 0.151 0.000 1.025 318 L CA -0.164 54.758 54.840 0.136 0.000 0.901 318 L CB 1.062 43.202 42.059 0.134 0.000 1.210 318 L HN 0.739 nan 8.230 nan 0.000 0.457 319 L N 4.594 125.915 121.223 0.162 0.000 2.385 319 L HA 0.198 4.538 4.340 -0.000 0.000 0.285 319 L C 0.365 177.263 176.870 0.048 0.000 1.125 319 L CA -0.368 54.545 54.840 0.123 0.000 0.890 319 L CB 0.023 42.131 42.059 0.082 0.000 1.251 319 L HN 0.446 nan 8.230 nan 0.000 0.445 320 K N 2.335 122.578 120.400 -0.262 0.000 2.219 320 K HA 0.687 5.007 4.320 -0.000 0.000 0.258 320 K C 0.606 176.770 176.600 -0.726 0.000 1.008 320 K CA 0.199 55.891 56.287 -0.992 0.000 0.928 320 K CB 0.735 32.891 32.500 -0.573 0.000 0.983 320 K HN 0.673 nan 8.250 nan 0.000 0.484 321 G N 0.409 108.649 108.800 -0.934 0.000 2.699 321 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 321 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 321 G C -1.114 173.439 174.900 -0.578 0.000 1.301 321 G CA -0.992 43.813 45.100 -0.491 0.000 0.816 321 G HN 0.403 nan 8.290 nan 0.000 0.595 322 R N 0.669 120.970 120.500 -0.331 0.000 2.679 322 R HA 0.703 5.043 4.340 -0.000 0.000 0.269 322 R C 0.593 176.581 176.300 -0.521 0.000 1.076 322 R CA 0.061 56.005 56.100 -0.259 0.000 1.160 322 R CB 0.347 30.604 30.300 -0.070 0.000 1.054 322 R HN 0.693 nan 8.270 nan 0.000 0.507 323 H N -1.066 118.045 119.070 0.068 0.000 3.008 323 H HA 0.138 4.694 4.556 -0.000 0.000 0.354 323 H C -1.057 174.294 175.328 0.039 0.000 1.252 323 H CA -0.895 55.184 56.048 0.052 0.000 1.117 323 H CB 1.519 31.331 29.762 0.085 0.000 1.857 323 H HN 0.513 nan 8.280 nan 0.000 0.547 324 D N 3.081 123.577 120.400 0.160 0.000 2.382 324 D HA 0.012 4.652 4.640 -0.000 0.000 0.259 324 D C -1.420 174.928 176.300 0.080 0.000 1.224 324 D CA -1.281 52.764 54.000 0.075 0.000 0.894 324 D CB 1.137 41.964 40.800 0.044 0.000 1.127 324 D HN 0.238 nan 8.370 nan 0.000 0.487 325 P HA -0.015 nan 4.420 nan 0.000 0.229 325 P C 0.484 177.798 177.300 0.023 0.000 1.160 325 P CA 0.176 63.306 63.100 0.050 0.000 0.777 325 P CB 0.338 32.058 31.700 0.033 0.000 0.814 326 C N 1.262 120.559 119.300 -0.005 0.000 3.220 326 C HA 0.293 4.752 4.460 -0.000 0.000 0.352 326 C C 1.889 176.831 174.990 -0.081 0.000 1.031 326 C CA -0.859 58.141 59.018 -0.031 0.000 1.338 326 C CB -1.364 26.351 27.740 -0.041 0.000 1.763 326 C HN 0.249 nan 8.230 nan 0.000 0.548 327 I N 2.810 123.335 120.570 -0.075 0.000 2.530 327 I HA 0.013 4.183 4.170 -0.000 0.000 0.257 327 I C 2.101 177.966 176.117 -0.420 0.000 1.179 327 I CA 1.975 63.190 61.300 -0.141 0.000 1.440 327 I CB -0.506 37.473 38.000 -0.034 0.000 1.087 327 I HN 0.601 nan 8.210 nan 0.000 0.440 328 A N 2.266 124.766 122.820 -0.534 0.000 1.986 328 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 328 A C 2.284 179.533 177.584 -0.560 0.000 1.171 328 A CA 1.839 53.281 52.037 -0.992 0.000 0.640 328 A CB -0.798 17.976 19.000 -0.377 0.000 0.811 328 A HN 0.574 nan 8.150 nan 0.000 0.451 329 I N -1.090 119.316 120.570 -0.273 0.000 2.090 329 I HA -0.292 3.877 4.170 -0.000 0.000 0.236 329 I C 2.765 178.899 176.117 0.028 0.000 1.064 329 I CA 1.801 63.037 61.300 -0.106 0.000 1.324 329 I CB -0.459 37.438 38.000 -0.173 0.000 1.044 329 I HN 0.256 nan 8.210 nan 0.000 0.399 330 R N 0.778 121.261 120.500 -0.028 0.000 2.120 330 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 330 R C 2.416 178.714 176.300 -0.004 0.000 1.123 330 R CA 1.286 57.420 56.100 0.057 0.000 0.975 330 R CB -0.715 29.594 30.300 0.016 0.000 0.866 330 R HN 0.516 nan 8.270 nan 0.000 0.446 331 G N 0.822 109.509 108.800 -0.189 0.000 2.469 331 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.219 331 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.219 331 G C 1.506 176.423 174.900 0.028 0.000 1.150 331 G CA 1.185 46.175 45.100 -0.182 0.000 0.763 331 G HN 0.470 nan 8.290 nan 0.000 0.561 332 S N 0.530 116.215 115.700 -0.025 0.000 2.365 332 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 332 S C 2.280 176.899 174.600 0.032 0.000 1.039 332 S CA 1.696 59.938 58.200 0.070 0.000 1.033 332 S CB -0.779 62.461 63.200 0.067 0.000 0.887 332 S HN 0.162 nan 8.310 nan 0.000 0.447 333 V N 1.950 121.853 119.914 -0.018 0.000 2.343 333 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 333 V C 2.685 178.776 176.094 -0.006 0.000 1.051 333 V CA 1.709 63.968 62.300 -0.069 0.000 1.036 333 V CB -0.990 30.777 31.823 -0.093 0.000 0.654 333 V HN 0.480 nan 8.190 nan 0.000 0.451 334 V N -1.034 118.906 119.914 0.043 0.000 2.343 334 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 334 V C 2.541 178.684 176.094 0.081 0.000 1.051 334 V CA 2.154 64.495 62.300 0.068 0.000 1.036 334 V CB -0.902 30.985 31.823 0.106 0.000 0.654 334 V HN 0.638 nan 8.190 nan 0.000 0.451 335 C N -0.239 119.130 119.300 0.116 0.000 2.425 335 C HA -0.167 4.292 4.460 -0.000 0.000 0.277 335 C C 2.770 177.793 174.990 0.054 0.000 1.280 335 C CA 1.357 60.438 59.018 0.104 0.000 1.744 335 C CB -0.877 26.952 27.740 0.149 0.000 1.989 335 C HN 0.695 nan 8.230 nan 0.000 0.491 336 E N 0.862 121.081 120.200 0.031 0.000 2.077 336 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 336 E C 2.138 178.734 176.600 -0.008 0.000 0.989 336 E CA 1.511 57.910 56.400 -0.002 0.000 0.800 336 E CB -0.012 29.668 29.700 -0.033 0.000 0.746 336 E HN 0.579 nan 8.360 nan 0.000 0.452 337 S N 0.672 116.371 115.700 -0.003 0.000 2.355 337 S HA -0.114 4.355 4.470 -0.000 0.000 0.222 337 S C 1.979 176.591 174.600 0.020 0.000 1.031 337 S CA 0.874 59.073 58.200 -0.002 0.000 0.993 337 S CB -0.235 62.966 63.200 0.002 0.000 0.859 337 S HN 0.262 nan 8.310 nan 0.000 0.453 338 L N 0.831 122.075 121.223 0.035 0.000 2.042 338 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 338 L C 2.412 179.301 176.870 0.033 0.000 1.076 338 L CA 0.880 55.746 54.840 0.043 0.000 0.749 338 L CB -0.523 41.567 42.059 0.052 0.000 0.893 338 L HN 0.289 nan 8.230 nan 0.000 0.432 339 L N 0.051 121.289 121.223 0.024 0.000 2.083 339 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 339 L C 2.578 179.454 176.870 0.010 0.000 1.083 339 L CA 1.954 56.802 54.840 0.014 0.000 0.752 339 L CB -0.664 41.398 42.059 0.004 0.000 0.899 339 L HN 0.142 nan 8.230 nan 0.000 0.433 340 A N -0.613 122.210 122.820 0.005 0.000 1.898 340 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 340 A C 2.239 179.837 177.584 0.023 0.000 1.181 340 A CA 1.902 53.941 52.037 0.003 0.000 0.620 340 A CB -0.824 18.170 19.000 -0.010 0.000 0.819 340 A HN 0.485 nan 8.150 nan 0.000 0.442 341 L N -0.694 120.550 121.223 0.035 0.000 2.027 341 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 341 L C 2.549 179.450 176.870 0.052 0.000 1.074 341 L CA 1.070 55.942 54.840 0.053 0.000 0.745 341 L CB -0.487 41.609 42.059 0.062 0.000 0.898 341 L HN 0.234 nan 8.230 nan 0.000 0.433 342 V N -0.477 119.464 119.914 0.044 0.000 2.295 342 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 342 V C 2.370 178.488 176.094 0.041 0.000 1.049 342 V CA 1.518 63.844 62.300 0.044 0.000 1.024 342 V CB -0.415 31.430 31.823 0.036 0.000 0.648 342 V HN 0.266 nan 8.190 nan 0.000 0.447 343 L N 0.510 121.751 121.223 0.029 0.000 2.046 343 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 343 L C 2.484 179.372 176.870 0.030 0.000 1.077 343 L CA 2.288 57.142 54.840 0.022 0.000 0.747 343 L CB -1.106 40.958 42.059 0.008 0.000 0.896 343 L HN 0.275 nan 8.230 nan 0.000 0.432 344 A N -1.211 121.631 122.820 0.037 0.000 1.930 344 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 344 A C 2.103 179.729 177.584 0.069 0.000 1.175 344 A CA 1.675 53.740 52.037 0.048 0.000 0.627 344 A CB -0.737 18.296 19.000 0.056 0.000 0.815 344 A HN 0.486 nan 8.150 nan 0.000 0.443 345 D N -0.545 119.903 120.400 0.079 0.000 2.104 345 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 345 D C 1.952 178.306 176.300 0.089 0.000 0.994 345 D CA 1.446 55.510 54.000 0.107 0.000 0.830 345 D CB -0.185 40.674 40.800 0.099 0.000 0.959 345 D HN 0.251 nan 8.370 nan 0.000 0.452 346 M N 0.006 119.643 119.600 0.062 0.000 2.159 346 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 346 M C 2.348 178.669 176.300 0.035 0.000 1.063 346 M CA 0.534 55.863 55.300 0.048 0.000 1.110 346 M CB -0.832 31.791 32.600 0.037 0.000 1.374 346 M HN -0.003 nan 8.290 nan 0.000 0.411 347 V N 0.604 120.535 119.914 0.029 0.000 2.407 347 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 347 V C 2.481 178.573 176.094 -0.003 0.000 1.055 347 V CA 1.407 63.712 62.300 0.009 0.000 1.049 347 V CB -0.555 31.271 31.823 0.006 0.000 0.662 347 V HN 0.396 nan 8.190 nan 0.000 0.455 348 L N -1.057 120.173 121.223 0.013 0.000 2.044 348 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 348 L C 2.317 179.145 176.870 -0.070 0.000 1.075 348 L CA 1.327 56.148 54.840 -0.030 0.000 0.747 348 L CB -0.422 41.660 42.059 0.038 0.000 0.903 348 L HN 0.276 nan 8.230 nan 0.000 0.435 349 L N -0.159 121.058 121.223 -0.009 0.000 2.191 349 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 349 L C 2.137 179.016 176.870 0.014 0.000 1.103 349 L CA 0.947 55.785 54.840 -0.004 0.000 0.769 349 L CB -0.572 41.514 42.059 0.046 0.000 0.908 349 L HN 0.343 nan 8.230 nan 0.000 0.438 350 N N 0.388 119.105 118.700 0.029 0.000 2.459 350 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 350 N C 1.707 177.298 175.510 0.135 0.000 1.046 350 N CA 0.700 53.794 53.050 0.073 0.000 0.904 350 N CB -0.104 38.423 38.487 0.066 0.000 0.964 350 N HN 0.262 nan 8.380 nan 0.000 0.444 351 L N -0.347 120.911 121.223 0.058 0.000 2.353 351 L HA -0.097 4.243 4.340 -0.000 0.000 0.220 351 L C 1.731 178.747 176.870 0.244 0.000 1.133 351 L CA 1.432 56.321 54.840 0.082 0.000 0.798 351 L CB -0.722 41.306 42.059 -0.052 0.000 0.922 351 L HN 0.392 nan 8.230 nan 0.000 0.445 352 T N -6.201 108.439 114.554 0.144 0.000 3.086 352 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 352 T C 1.798 176.533 174.700 0.060 0.000 1.074 352 T CA 0.377 62.538 62.100 0.102 0.000 0.988 352 T CB 0.284 69.175 68.868 0.039 0.000 0.988 352 T HN 0.086 nan 8.240 nan 0.000 0.530 353 S N 1.599 117.348 115.700 0.081 0.000 2.370 353 S HA 0.020 4.490 4.470 -0.000 0.000 0.226 353 S C 0.766 175.229 174.600 -0.227 0.000 1.033 353 S CA 0.998 59.172 58.200 -0.044 0.000 1.011 353 S CB -0.122 63.097 63.200 0.032 0.000 0.852 353 S HN 0.630 nan 8.310 nan 0.000 0.457 354 K N -0.187 119.871 120.400 -0.569 0.000 2.318 354 K HA 0.390 4.710 4.320 -0.000 0.000 0.249 354 K C 0.434 176.802 176.600 -0.387 0.000 0.942 354 K CA -0.551 55.387 56.287 -0.581 0.000 0.808 354 K CB 1.675 33.634 32.500 -0.901 0.000 1.189 354 K HN -0.111 nan 8.250 nan 0.000 0.428 355 I N 2.867 123.317 120.570 -0.199 0.000 2.286 355 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 355 I C 2.104 178.197 176.117 -0.040 0.000 1.115 355 I CA 1.755 63.005 61.300 -0.084 0.000 1.392 355 I CB -0.211 37.757 38.000 -0.053 0.000 1.065 355 I HN 0.805 nan 8.210 nan 0.000 0.418 356 E N -0.613 119.542 120.200 -0.076 0.000 2.209 356 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 356 E C 2.114 178.816 176.600 0.171 0.000 0.993 356 E CA 1.618 58.036 56.400 0.029 0.000 0.819 356 E CB -0.959 28.756 29.700 0.026 0.000 0.745 356 E HN 0.693 nan 8.360 nan 0.000 0.477 357 Y N 0.286 120.597 120.300 0.019 0.000 2.242 357 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 357 Y C 2.190 178.109 175.900 0.033 0.000 1.137 357 Y CA -0.027 58.081 58.100 0.013 0.000 1.181 357 Y CB 0.038 38.500 38.460 0.004 0.000 0.989 357 Y HN 0.062 nan 8.280 nan 0.000 0.527 358 L N 0.436 121.796 121.223 0.228 0.000 2.072 358 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 358 L C 2.156 179.176 176.870 0.249 0.000 1.079 358 L CA 1.664 56.656 54.840 0.253 0.000 0.752 358 L CB -0.571 41.609 42.059 0.201 0.000 0.906 358 L HN 0.018 nan 8.230 nan 0.000 0.436 359 K N -1.088 119.406 120.400 0.156 0.000 2.057 359 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 359 K C 2.021 178.687 176.600 0.110 0.000 1.049 359 K CA 1.765 58.125 56.287 0.122 0.000 0.931 359 K CB -0.396 32.149 32.500 0.075 0.000 0.714 359 K HN 0.298 nan 8.250 nan 0.000 0.440 360 T N 1.642 116.256 114.554 0.100 0.000 2.708 360 T HA -0.094 4.255 4.350 -0.000 0.000 0.266 360 T C 1.930 176.645 174.700 0.024 0.000 1.037 360 T CA 1.188 63.325 62.100 0.061 0.000 1.146 360 T CB -0.147 68.758 68.868 0.062 0.000 0.865 360 T HN 0.134 nan 8.240 nan 0.000 0.435 361 I N -0.808 119.763 120.570 0.000 0.000 2.286 361 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 361 I C 2.062 178.082 176.117 -0.162 0.000 1.104 361 I CA 1.324 62.549 61.300 -0.124 0.000 1.397 361 I CB -0.230 37.624 38.000 -0.243 0.000 1.072 361 I HN 0.213 nan 8.210 nan 0.000 0.417 362 Y N 0.686 120.994 120.300 0.013 0.000 2.262 362 Y HA 0.007 4.557 4.550 -0.000 0.000 0.295 362 Y C 2.115 178.019 175.900 0.008 0.000 1.121 362 Y CA 0.817 58.923 58.100 0.009 0.000 1.144 362 Y CB -0.297 38.169 38.460 0.010 0.000 1.043 362 Y HN 0.122 nan 8.280 nan 0.000 0.528 363 N N 0.087 118.891 118.700 0.174 0.000 2.461 363 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 363 N C 0.384 175.930 175.510 0.061 0.000 1.134 363 N CA 0.734 53.843 53.050 0.099 0.000 0.878 363 N CB 0.235 38.768 38.487 0.076 0.000 0.972 363 N HN 0.574 nan 8.380 nan 0.000 0.456 364 E N -1.431 118.798 120.200 0.048 0.000 2.629 364 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 364 E C -0.186 176.415 176.600 0.002 0.000 0.977 364 E CA -0.209 56.205 56.400 0.023 0.000 1.663 364 E CB 0.343 30.056 29.700 0.021 0.000 2.258 364 E HN 0.027 nan 8.360 nan 0.000 1.079 365 N N 0.000 118.690 118.700 -0.017 0.000 1.763 365 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 365 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 365 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667