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 3fky_1_A DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.008 0.000 0.893 21 R CA 0.000 56.106 56.100 0.010 0.000 0.921 21 R CB 0.000 30.305 30.300 0.007 0.000 0.687 22 G N 0.210 109.016 108.800 0.010 0.000 2.258 22 G HA2 -0.318 3.642 3.960 0.001 0.000 0.233 22 G HA3 -0.318 3.642 3.960 0.001 0.000 0.233 22 G C 0.289 175.194 174.900 0.007 0.000 1.006 22 G CA 0.250 45.355 45.100 0.008 0.000 0.620 22 G HN 0.354 nan 8.290 nan 0.000 0.511 23 R N -0.357 120.148 120.500 0.008 0.000 2.549 23 R HA 0.763 5.103 4.340 0.001 0.000 0.259 23 R C -0.251 176.060 176.300 0.017 0.000 1.095 23 R CA -0.666 55.438 56.100 0.006 0.000 1.148 23 R CB 0.685 30.986 30.300 0.001 0.000 1.181 23 R HN 0.148 nan 8.270 nan 0.000 0.571 24 I N 1.450 122.030 120.570 0.016 0.000 2.608 24 I HA 0.378 4.549 4.170 0.001 0.000 0.295 24 I C -0.409 175.732 176.117 0.040 0.000 1.049 24 I CA -0.971 60.349 61.300 0.033 0.000 1.063 24 I CB 1.968 39.985 38.000 0.028 0.000 1.248 24 I HN 0.472 nan 8.210 nan 0.000 0.424 25 I N 4.479 125.091 120.570 0.070 0.000 2.354 25 I HA 0.593 4.764 4.170 0.001 0.000 0.292 25 I C 0.149 176.345 176.117 0.132 0.000 0.989 25 I CA -0.711 60.642 61.300 0.090 0.000 1.188 25 I CB 1.746 39.808 38.000 0.103 0.000 1.342 25 I HN 0.599 nan 8.210 nan 0.000 0.457 26 A N 4.872 127.783 122.820 0.151 0.000 2.273 26 A HA 0.525 4.846 4.320 0.001 0.000 0.315 26 A C -0.450 177.341 177.584 0.345 0.000 1.256 26 A CA -0.486 51.691 52.037 0.234 0.000 0.851 26 A CB 0.790 19.946 19.000 0.261 0.000 1.172 26 A HN 0.698 nan 8.150 nan 0.000 0.508 27 E N 1.904 122.297 120.200 0.321 0.000 2.152 27 E HA 0.402 4.752 4.350 0.001 0.000 0.285 27 E C -1.503 175.331 176.600 0.390 0.000 1.043 27 E CA 0.017 56.627 56.400 0.349 0.000 0.839 27 E CB 0.159 30.012 29.700 0.255 0.000 1.069 27 E HN 0.485 nan 8.360 nan 0.000 0.399 28 Y N 3.129 123.608 120.300 0.298 0.000 2.336 28 Y HA 0.310 4.860 4.550 0.001 0.000 0.335 28 Y C -0.119 175.894 175.900 0.189 0.000 1.046 28 Y CA -0.680 57.608 58.100 0.314 0.000 1.198 28 Y CB 1.015 39.790 38.460 0.525 0.000 1.182 28 Y HN 0.230 nan 8.280 nan 0.000 0.502 29 V N 5.013 124.999 119.914 0.121 0.000 2.495 29 V HA 0.471 4.591 4.120 0.001 0.000 0.298 29 V C -0.675 175.457 176.094 0.063 0.000 1.031 29 V CA -0.978 61.230 62.300 -0.153 0.000 0.871 29 V CB 0.790 32.318 31.823 -0.491 0.000 0.988 29 V HN 0.846 nan 8.190 nan 0.000 0.432 30 W N 4.229 125.372 121.300 -0.261 0.000 3.039 30 W HA 0.872 5.533 4.660 0.001 0.000 0.354 30 W C -1.620 174.670 176.519 -0.383 0.000 1.206 30 W CA -1.241 55.932 57.345 -0.287 0.000 1.134 30 W CB 0.994 30.297 29.460 -0.262 0.000 1.493 30 W HN 0.355 nan 8.180 nan 0.000 0.591 31 I N 3.110 123.556 120.570 -0.206 0.000 2.392 31 I HA 0.224 4.394 4.170 0.001 0.000 0.295 31 I C -0.046 175.946 176.117 -0.208 0.000 0.985 31 I CA -0.742 60.292 61.300 -0.443 0.000 1.221 31 I CB 0.996 38.587 38.000 -0.681 0.000 1.366 31 I HN 0.506 nan 8.210 nan 0.000 0.467 32 D N 4.192 124.391 120.400 -0.334 0.000 2.564 32 D HA 0.204 4.844 4.640 0.001 0.000 0.273 32 D C 0.928 176.858 176.300 -0.617 0.000 1.192 32 D CA -0.692 53.127 54.000 -0.302 0.000 1.080 32 D CB 0.847 41.467 40.800 -0.300 0.000 1.160 32 D HN 0.566 nan 8.370 nan 0.000 0.607 33 G N -1.707 106.624 108.800 -0.781 0.000 3.233 33 G HA2 0.212 4.173 3.960 0.001 0.000 0.227 33 G HA3 0.212 4.173 3.960 0.001 0.000 0.227 33 G C 0.682 175.106 174.900 -0.794 0.000 1.175 33 G CA 0.761 44.912 45.100 -1.582 0.000 0.781 33 G HN 0.758 nan 8.290 nan 0.000 0.542 34 T N -3.696 110.579 114.554 -0.465 0.000 2.708 34 T HA 0.536 4.887 4.350 0.001 0.000 0.256 34 T C 1.232 175.820 174.700 -0.186 0.000 0.946 34 T CA 0.190 62.148 62.100 -0.237 0.000 1.039 34 T CB 1.543 70.316 68.868 -0.159 0.000 1.557 34 T HN 0.065 nan 8.240 nan 0.000 0.576 35 G N 0.543 109.297 108.800 -0.076 0.000 3.591 35 G HA2 0.392 4.352 3.960 0.001 0.000 0.282 35 G HA3 0.392 4.352 3.960 0.001 0.000 0.282 35 G C -0.336 174.576 174.900 0.019 0.000 1.238 35 G CA -0.588 44.516 45.100 0.007 0.000 0.993 35 G HN 0.660 nan 8.290 nan 0.000 0.542 36 N N -0.628 118.006 118.700 -0.111 0.000 2.453 36 N HA 0.611 5.351 4.740 0.001 0.000 0.290 36 N C -0.662 174.677 175.510 -0.285 0.000 1.250 36 N CA -0.829 52.121 53.050 -0.166 0.000 0.815 36 N CB 1.736 40.084 38.487 -0.232 0.000 1.381 36 N HN -0.204 nan 8.380 nan 0.000 0.510 37 L N 1.025 122.069 121.223 -0.298 0.000 2.421 37 L HA 0.524 4.865 4.340 0.001 0.000 0.263 37 L C 0.400 176.930 176.870 -0.565 0.000 1.122 37 L CA -0.064 54.541 54.840 -0.392 0.000 0.804 37 L CB 0.240 42.214 42.059 -0.141 0.000 1.150 37 L HN 0.506 nan 8.230 nan 0.000 0.457 38 R N 0.755 120.693 120.500 -0.936 0.000 2.808 38 R HA 0.725 5.065 4.340 0.001 0.000 0.272 38 R C -0.854 174.666 176.300 -1.299 0.000 0.995 38 R CA -0.642 54.758 56.100 -1.168 0.000 0.917 38 R CB 2.210 31.527 30.300 -1.639 0.000 1.217 38 R HN 0.794 nan 8.270 nan 0.000 0.471 39 S N 0.046 115.240 115.700 -0.844 0.000 2.565 39 S HA 0.691 5.162 4.470 0.001 0.000 0.269 39 S C -1.282 173.251 174.600 -0.113 0.000 1.153 39 S CA -0.977 56.956 58.200 -0.444 0.000 0.835 39 S CB 2.688 65.768 63.200 -0.199 0.000 1.122 39 S HN 0.631 nan 8.310 nan 0.000 0.462 40 K N 0.255 120.740 120.400 0.142 0.000 2.533 40 K HA 0.789 5.110 4.320 0.001 0.000 0.272 40 K C -0.379 176.447 176.600 0.377 0.000 0.985 40 K CA -1.133 55.266 56.287 0.187 0.000 0.876 40 K CB 1.551 34.104 32.500 0.088 0.000 1.452 40 K HN 0.882 nan 8.250 nan 0.000 0.439 41 G N 0.899 109.915 108.800 0.360 0.000 2.453 41 G HA2 0.693 4.654 3.960 0.001 0.000 0.323 41 G HA3 0.693 4.654 3.960 0.001 0.000 0.323 41 G C -1.194 173.880 174.900 0.290 0.000 1.198 41 G CA -1.071 44.235 45.100 0.345 0.000 0.959 41 G HN 0.742 nan 8.290 nan 0.000 0.482 42 R N -0.288 120.263 120.500 0.086 0.000 2.651 42 R HA 0.615 4.955 4.340 0.001 0.000 0.278 42 R C -0.990 175.257 176.300 -0.087 0.000 1.010 42 R CA -0.735 55.279 56.100 -0.145 0.000 0.896 42 R CB 1.248 31.135 30.300 -0.687 0.000 1.211 42 R HN 0.363 nan 8.270 nan 0.000 0.456 43 T N 3.499 118.005 114.554 -0.081 0.000 2.907 43 T HA 0.340 4.691 4.350 0.001 0.000 0.298 43 T C 0.139 174.789 174.700 -0.084 0.000 1.017 43 T CA -0.291 61.779 62.100 -0.050 0.000 1.118 43 T CB 0.516 69.365 68.868 -0.033 0.000 0.948 43 T HN 0.292 nan 8.240 nan 0.000 0.531 44 L N 2.620 123.812 121.223 -0.051 0.000 2.341 44 L HA 0.467 4.807 4.340 0.001 0.000 0.267 44 L C 1.237 178.084 176.870 -0.038 0.000 1.009 44 L CA -1.193 53.611 54.840 -0.059 0.000 0.819 44 L CB 1.760 43.791 42.059 -0.047 0.000 1.323 44 L HN 0.466 nan 8.230 nan 0.000 0.425 45 K N 1.066 121.440 120.400 -0.042 0.000 2.148 45 K HA -0.037 4.284 4.320 0.001 0.000 0.204 45 K C 0.356 176.944 176.600 -0.020 0.000 1.050 45 K CA 1.146 57.415 56.287 -0.030 0.000 0.942 45 K CB 0.082 32.562 32.500 -0.032 0.000 0.724 45 K HN 0.511 nan 8.250 nan 0.000 0.446 46 K N 0.478 120.865 120.400 -0.022 0.000 2.508 46 K HA 0.193 4.514 4.320 0.001 0.000 0.260 46 K C -0.794 175.798 176.600 -0.014 0.000 0.949 46 K CA -0.774 55.504 56.287 -0.015 0.000 0.834 46 K CB 2.175 34.664 32.500 -0.018 0.000 1.365 46 K HN -0.206 nan 8.250 nan 0.000 0.437 47 R N 2.951 123.450 120.500 -0.002 0.000 2.566 47 R HA -0.009 4.331 4.340 0.001 0.000 0.273 47 R C -0.225 176.067 176.300 -0.014 0.000 0.981 47 R CA 0.018 56.122 56.100 0.006 0.000 1.091 47 R CB 0.225 30.536 30.300 0.018 0.000 0.924 47 R HN 0.448 nan 8.270 nan 0.000 0.411 48 I N 4.385 124.940 120.570 -0.026 0.000 2.396 48 I HA 0.070 4.240 4.170 0.001 0.000 0.292 48 I C 1.347 177.451 176.117 -0.022 0.000 0.999 48 I CA 0.113 61.356 61.300 -0.094 0.000 1.310 48 I CB 1.506 39.347 38.000 -0.265 0.000 1.404 48 I HN 0.811 nan 8.210 nan 0.000 0.496 49 T N -0.040 114.501 114.554 -0.022 0.000 3.058 49 T HA 0.209 4.560 4.350 0.001 0.000 0.278 49 T C 0.378 175.134 174.700 0.093 0.000 0.974 49 T CA -0.172 61.965 62.100 0.062 0.000 0.893 49 T CB 0.163 69.051 68.868 0.034 0.000 1.138 49 T HN 0.612 nan 8.240 nan 0.000 0.529 50 S N 0.203 115.912 115.700 0.016 0.000 2.552 50 S HA 0.464 4.935 4.470 0.001 0.000 0.272 50 S C 0.605 175.171 174.600 -0.057 0.000 1.150 50 S CA -0.965 57.275 58.200 0.066 0.000 0.849 50 S CB 0.520 63.746 63.200 0.042 0.000 1.113 50 S HN 0.145 nan 8.310 nan 0.000 0.458 51 I N 0.922 121.529 120.570 0.062 0.000 2.399 51 I HA -0.177 3.993 4.170 0.001 0.000 0.254 51 I C 1.602 177.683 176.117 -0.060 0.000 1.146 51 I CA 1.322 62.613 61.300 -0.015 0.000 1.412 51 I CB -0.688 37.368 38.000 0.093 0.000 1.076 51 I HN 0.635 nan 8.210 nan 0.000 0.432 52 D N 1.191 121.573 120.400 -0.030 0.000 2.178 52 D HA -0.185 4.455 4.640 0.001 0.000 0.201 52 D C 2.199 178.471 176.300 -0.047 0.000 0.980 52 D CA 1.238 55.221 54.000 -0.027 0.000 0.842 52 D CB -0.207 40.584 40.800 -0.014 0.000 0.948 52 D HN 0.566 nan 8.370 nan 0.000 0.472 53 Q N -0.150 119.603 119.800 -0.078 0.000 2.369 53 Q HA 0.061 4.402 4.340 0.001 0.000 0.206 53 Q C 0.511 176.460 176.000 -0.085 0.000 0.963 53 Q CA 0.205 55.959 55.803 -0.082 0.000 0.894 53 Q CB 0.239 28.917 28.738 -0.101 0.000 0.965 53 Q HN 0.269 nan 8.270 nan 0.000 0.475 54 L N 3.619 124.781 121.223 -0.101 0.000 2.313 54 L HA 0.225 4.566 4.340 0.001 0.000 0.282 54 L C -1.937 174.953 176.870 0.033 0.000 1.092 54 L CA -1.884 52.927 54.840 -0.049 0.000 0.831 54 L CB 0.149 42.144 42.059 -0.108 0.000 1.159 54 L HN -0.032 nan 8.230 nan 0.000 0.442 55 P HA 0.110 nan 4.420 nan 0.000 0.274 55 P C -0.347 177.049 177.300 0.160 0.000 1.231 55 P CA -0.431 62.701 63.100 0.053 0.000 0.790 55 P CB 0.924 32.595 31.700 -0.048 0.000 0.951 56 E N 0.183 120.465 120.200 0.137 0.000 2.428 56 E HA 0.132 4.483 4.350 0.001 0.000 0.257 56 E C -0.738 176.032 176.600 0.284 0.000 1.197 56 E CA 0.358 56.891 56.400 0.222 0.000 0.974 56 E CB 0.340 30.143 29.700 0.171 0.000 0.976 56 E HN 0.426 nan 8.360 nan 0.000 0.463 57 W N 0.474 121.814 121.300 0.065 0.000 2.826 57 W HA 0.258 4.918 4.660 0.001 0.000 0.410 57 W C -1.549 174.902 176.519 -0.113 0.000 1.128 57 W CA -0.397 56.897 57.345 -0.085 0.000 1.176 57 W CB 0.413 29.691 29.460 -0.304 0.000 1.475 57 W HN 0.701 nan 8.180 nan 0.000 0.588 58 N N 0.649 119.151 118.700 -0.331 0.000 3.116 58 N HA 0.594 5.334 4.740 0.001 0.000 0.244 58 N C -1.515 173.611 175.510 -0.639 0.000 1.485 58 N CA -0.386 52.324 53.050 -0.566 0.000 0.884 58 N CB 2.544 40.571 38.487 -0.766 0.000 1.415 58 N HN 0.473 nan 8.380 nan 0.000 0.524 59 F N -2.147 117.375 119.950 -0.713 0.000 2.831 59 F HA 0.475 5.002 4.527 0.001 0.000 0.318 59 F C -1.335 174.245 175.800 -0.367 0.000 1.174 59 F CA -1.072 56.593 58.000 -0.559 0.000 0.918 59 F CB 0.777 39.401 39.000 -0.626 0.000 1.364 59 F HN 0.286 nan 8.300 nan 0.000 0.475 60 D N 0.971 121.327 120.400 -0.072 0.000 2.453 60 D HA 0.249 4.889 4.640 0.001 0.000 0.223 60 D C 1.312 177.589 176.300 -0.039 0.000 1.183 60 D CA 0.265 54.191 54.000 -0.123 0.000 0.933 60 D CB 1.044 41.828 40.800 -0.027 0.000 1.038 60 D HN 0.864 nan 8.370 nan 0.000 0.513 61 G N 2.327 110.934 108.800 -0.321 0.000 2.501 61 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 61 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 61 G C 1.430 176.340 174.900 0.017 0.000 1.114 61 G CA 1.073 46.094 45.100 -0.132 0.000 0.757 61 G HN 0.538 nan 8.290 nan 0.000 0.559 62 S N -0.252 115.432 115.700 -0.027 0.000 2.489 62 S HA 0.066 4.537 4.470 0.001 0.000 0.228 62 S C 2.082 176.692 174.600 0.016 0.000 0.995 62 S CA 1.216 59.407 58.200 -0.015 0.000 0.934 62 S CB -0.013 63.164 63.200 -0.037 0.000 0.771 62 S HN 0.137 nan 8.310 nan 0.000 0.522 63 S N 1.312 117.040 115.700 0.047 0.000 2.575 63 S HA 0.109 4.580 4.470 0.001 0.000 0.215 63 S C 1.355 175.983 174.600 0.045 0.000 0.966 63 S CA 0.684 58.910 58.200 0.042 0.000 0.911 63 S CB 0.248 63.478 63.200 0.050 0.000 0.780 63 S HN 0.901 nan 8.310 nan 0.000 0.514 64 T N -1.358 113.247 114.554 0.084 0.000 3.170 64 T HA 0.267 4.617 4.350 0.001 0.000 0.288 64 T C 0.243 174.929 174.700 -0.024 0.000 0.992 64 T CA -0.356 61.770 62.100 0.044 0.000 0.909 64 T CB -0.228 68.733 68.868 0.154 0.000 1.133 64 T HN 0.119 nan 8.240 nan 0.000 0.530 65 N N 1.677 120.373 118.700 -0.007 0.000 2.756 65 N HA -0.173 4.567 4.740 0.001 0.000 0.248 65 N C 0.273 175.792 175.510 0.014 0.000 1.062 65 N CA 1.022 54.058 53.050 -0.023 0.000 0.696 65 N CB -1.376 37.058 38.487 -0.089 0.000 0.946 65 N HN 0.838 nan 8.380 nan 0.000 0.548 66 Q N -1.872 117.983 119.800 0.092 0.000 2.143 66 Q HA 0.463 4.803 4.340 0.001 0.000 0.242 66 Q C 0.122 176.184 176.000 0.102 0.000 0.790 66 Q CA 0.563 56.488 55.803 0.204 0.000 0.954 66 Q CB 1.112 29.978 28.738 0.214 0.000 1.155 66 Q HN 0.436 nan 8.270 nan 0.000 0.474 67 A N 0.888 123.717 122.820 0.015 0.000 2.569 67 A HA 0.625 4.945 4.320 0.001 0.000 0.290 67 A C -2.440 175.083 177.584 -0.102 0.000 1.136 67 A CA -1.110 50.884 52.037 -0.071 0.000 0.710 67 A CB 0.912 19.831 19.000 -0.135 0.000 1.303 67 A HN -0.132 nan 8.150 nan 0.000 0.413 68 P HA 0.257 nan 4.420 nan 0.000 0.245 68 P C 0.666 177.826 177.300 -0.234 0.000 1.199 68 P CA 1.159 64.102 63.100 -0.262 0.000 0.807 68 P CB 0.760 32.156 31.700 -0.506 0.000 1.002 69 G N 0.013 108.671 108.800 -0.236 0.000 2.151 69 G HA2 -0.069 3.892 3.960 0.001 0.000 0.156 69 G HA3 -0.069 3.892 3.960 0.001 0.000 0.156 69 G C -0.172 174.771 174.900 0.072 0.000 1.017 69 G CA -0.112 44.962 45.100 -0.043 0.000 0.686 69 G HN 0.680 nan 8.290 nan 0.000 0.503 74 I N 2.106 122.200 120.570 -0.794 0.000 2.750 74 I HA 0.503 4.674 4.170 0.001 0.000 0.308 74 I C -0.499 175.121 176.117 -0.828 0.000 1.016 74 I CA -0.657 60.210 61.300 -0.721 0.000 1.098 74 I CB 1.231 38.754 38.000 -0.796 0.000 1.279 74 I HN 0.165 nan 8.210 nan 0.000 0.454 75 Y N 4.053 124.172 120.300 -0.301 0.000 2.457 75 Y HA 0.642 5.192 4.550 0.001 0.000 0.333 75 Y C -0.524 175.370 175.900 -0.010 0.000 1.119 75 Y CA -0.680 57.339 58.100 -0.136 0.000 1.143 75 Y CB 1.242 39.673 38.460 -0.049 0.000 1.230 75 Y HN 0.197 nan 8.280 nan 0.000 0.469 76 L N 3.375 124.705 121.223 0.178 0.000 2.294 76 L HA 0.473 4.813 4.340 0.001 0.000 0.283 76 L C -0.631 176.412 176.870 0.289 0.000 1.015 76 L CA -0.610 54.357 54.840 0.211 0.000 0.831 76 L CB 1.142 43.311 42.059 0.184 0.000 1.217 76 L HN 0.461 nan 8.230 nan 0.000 0.420 77 K N 4.756 125.316 120.400 0.268 0.000 2.281 77 K HA 0.373 4.693 4.320 0.001 0.000 0.272 77 K C -2.420 174.280 176.600 0.166 0.000 1.048 77 K CA -1.761 54.636 56.287 0.183 0.000 0.898 77 K CB 1.223 33.762 32.500 0.065 0.000 1.128 77 K HN 0.156 nan 8.250 nan 0.000 0.460 78 P HA -0.102 nan 4.420 nan 0.000 0.262 78 P C -0.064 177.275 177.300 0.065 0.000 1.182 78 P CA 0.130 63.254 63.100 0.039 0.000 0.761 78 P CB 0.889 32.586 31.700 -0.004 0.000 0.795 79 V N 2.139 122.097 119.914 0.074 0.000 3.251 79 V HA 0.444 4.565 4.120 0.001 0.000 0.239 79 V C 0.464 176.612 176.094 0.090 0.000 1.332 79 V CA 1.168 63.530 62.300 0.103 0.000 1.224 79 V CB 0.500 32.408 31.823 0.142 0.000 1.004 79 V HN 0.672 nan 8.190 nan 0.000 0.464 80 A N -0.041 122.823 122.820 0.074 0.000 2.606 80 A HA 0.818 5.139 4.320 0.001 0.000 0.293 80 A C -1.798 175.752 177.584 -0.057 0.000 1.082 80 A CA -0.413 51.604 52.037 -0.033 0.000 0.685 80 A CB 1.679 20.678 19.000 -0.002 0.000 1.284 80 A HN 0.593 nan 8.150 nan 0.000 0.408 81 Y N -1.320 118.670 120.300 -0.516 0.000 2.571 81 Y HA 0.857 5.407 4.550 0.001 0.000 0.341 81 Y C -1.690 173.827 175.900 -0.638 0.000 1.076 81 Y CA -1.519 56.354 58.100 -0.378 0.000 1.029 81 Y CB 0.868 39.228 38.460 -0.168 0.000 1.308 81 Y HN 0.710 nan 8.280 nan 0.000 0.461 82 Y N 0.398 120.733 120.300 0.057 0.000 2.625 82 Y HA 0.658 5.209 4.550 0.001 0.000 0.338 82 Y C -2.752 173.245 175.900 0.161 0.000 1.123 82 Y CA -3.046 55.062 58.100 0.013 0.000 1.046 82 Y CB 1.880 40.408 38.460 0.112 0.000 1.299 82 Y HN 0.386 nan 8.280 nan 0.000 0.464 83 P HA -0.029 nan 4.420 nan 0.000 0.268 83 P C -0.680 176.875 177.300 0.426 0.000 1.204 83 P CA 0.131 63.395 63.100 0.273 0.000 0.768 83 P CB 0.547 32.249 31.700 0.002 0.000 0.842 84 D N 4.870 125.505 120.400 0.391 0.000 2.338 84 D HA 0.065 4.705 4.640 0.001 0.000 0.255 84 D C -1.546 174.781 176.300 0.045 0.000 1.237 84 D CA -1.929 52.260 54.000 0.315 0.000 0.883 84 D CB 0.747 41.733 40.800 0.311 0.000 1.087 84 D HN 0.148 nan 8.370 nan 0.000 0.485 85 P HA -0.029 nan 4.420 nan 0.000 0.226 85 P C 0.794 177.534 177.300 -0.933 0.000 1.153 85 P CA 0.769 63.276 63.100 -0.988 0.000 0.777 85 P CB 0.089 30.980 31.700 -1.349 0.000 0.794 86 F N -0.540 119.274 119.950 -0.227 0.000 2.243 86 F HA 0.170 4.698 4.527 0.001 0.000 0.287 86 F C 2.467 178.212 175.800 -0.090 0.000 1.067 86 F CA 0.647 58.560 58.000 -0.144 0.000 1.304 86 F CB -0.856 38.109 39.000 -0.059 0.000 1.087 86 F HN -0.332 nan 8.300 nan 0.000 0.513 87 R N 0.465 121.065 120.500 0.168 0.000 2.189 87 R HA 0.047 4.388 4.340 0.001 0.000 0.218 87 R C 0.598 176.928 176.300 0.051 0.000 1.074 87 R CA 0.280 56.448 56.100 0.113 0.000 0.991 87 R CB -0.214 30.178 30.300 0.153 0.000 0.883 87 R HN 0.261 nan 8.270 nan 0.000 0.457 88 R N -1.649 118.852 120.500 0.001 0.000 3.596 88 R HA -0.282 4.058 4.340 0.001 0.000 0.573 88 R C 0.837 177.213 176.300 0.126 0.000 0.241 88 R CA 0.970 57.082 56.100 0.019 0.000 1.773 88 R CB -1.496 28.744 30.300 -0.099 0.000 0.930 88 R HN 0.502 nan 8.270 nan 0.000 0.597 89 G N -0.077 108.810 108.800 0.144 0.000 2.564 89 G HA2 -0.320 3.640 3.960 0.001 0.000 0.273 89 G HA3 -0.320 3.640 3.960 0.001 0.000 0.273 89 G C -0.120 174.860 174.900 0.133 0.000 1.242 89 G CA 0.654 45.824 45.100 0.117 0.000 0.951 89 G HN 0.712 nan 8.290 nan 0.000 0.564 90 D N 1.869 122.329 120.400 0.099 0.000 2.336 90 D HA 0.120 4.761 4.640 0.001 0.000 0.228 90 D C 0.946 177.315 176.300 0.115 0.000 1.120 90 D CA -0.043 54.014 54.000 0.096 0.000 0.839 90 D CB -0.279 40.561 40.800 0.066 0.000 0.932 90 D HN 0.296 nan 8.370 nan 0.000 0.509 91 N N 1.189 119.969 118.700 0.134 0.000 2.467 91 N HA 0.228 4.968 4.740 0.001 0.000 0.262 91 N C 0.292 175.925 175.510 0.204 0.000 1.234 91 N CA 0.003 53.144 53.050 0.152 0.000 0.952 91 N CB 1.856 40.430 38.487 0.146 0.000 1.158 91 N HN 0.188 nan 8.380 nan 0.000 0.463 92 I N -1.685 119.017 120.570 0.219 0.000 2.894 92 I HA 0.413 4.583 4.170 0.001 0.000 0.302 92 I C -1.501 174.791 176.117 0.292 0.000 1.188 92 I CA -0.774 60.691 61.300 0.274 0.000 1.014 92 I CB 2.069 40.232 38.000 0.271 0.000 1.242 92 I HN 0.030 nan 8.210 nan 0.000 0.430 93 V N 6.078 126.204 119.914 0.353 0.000 2.435 93 V HA 0.471 4.591 4.120 0.001 0.000 0.290 93 V C -0.161 176.086 176.094 0.255 0.000 1.030 93 V CA -0.567 61.922 62.300 0.316 0.000 0.881 93 V CB 1.600 33.678 31.823 0.425 0.000 0.983 93 V HN 0.523 nan 8.190 nan 0.000 0.445 94 V N 5.892 125.854 119.914 0.080 0.000 2.378 94 V HA 0.361 4.482 4.120 0.001 0.000 0.288 94 V C -0.325 175.727 176.094 -0.070 0.000 1.016 94 V CA -0.604 61.657 62.300 -0.066 0.000 0.840 94 V CB 1.620 33.141 31.823 -0.505 0.000 0.994 94 V HN 0.681 nan 8.190 nan 0.000 0.431 95 L N 5.753 127.009 121.223 0.056 0.000 2.315 95 L HA 0.726 5.066 4.340 0.001 0.000 0.283 95 L C 0.373 177.283 176.870 0.066 0.000 1.089 95 L CA 0.314 55.201 54.840 0.079 0.000 0.833 95 L CB 0.498 42.669 42.059 0.186 0.000 1.170 95 L HN 0.753 nan 8.230 nan 0.000 0.442 96 A N 4.756 127.636 122.820 0.100 0.000 2.350 96 A HA 0.910 5.231 4.320 0.001 0.000 0.324 96 A C -0.470 177.217 177.584 0.171 0.000 1.118 96 A CA -0.212 51.913 52.037 0.147 0.000 0.783 96 A CB 1.152 20.286 19.000 0.223 0.000 1.236 96 A HN 1.022 nan 8.150 nan 0.000 0.457 97 A N 0.532 123.464 122.820 0.187 0.000 2.303 97 A HA 0.560 4.880 4.320 0.001 0.000 0.317 97 A C -0.201 177.481 177.584 0.163 0.000 1.149 97 A CA -0.342 51.785 52.037 0.150 0.000 0.822 97 A CB 0.229 19.354 19.000 0.208 0.000 1.131 97 A HN 0.980 nan 8.150 nan 0.000 0.493 98 C N 1.761 121.056 119.300 -0.008 0.000 2.285 98 C HA 0.562 5.023 4.460 0.001 0.000 0.335 98 C C -0.607 174.262 174.990 -0.201 0.000 1.267 98 C CA -0.262 58.758 59.018 0.005 0.000 1.762 98 C CB -1.917 25.858 27.740 0.058 0.000 2.365 98 C HN 0.678 nan 8.230 nan 0.000 0.527 99 Y N 2.614 122.927 120.300 0.022 0.000 2.364 99 Y HA 0.347 4.897 4.550 0.001 0.000 0.340 99 Y C 0.800 176.709 175.900 0.015 0.000 0.975 99 Y CA -0.636 57.460 58.100 -0.005 0.000 1.089 99 Y CB 0.966 39.404 38.460 -0.036 0.000 1.192 99 Y HN 0.628 nan 8.280 nan 0.000 0.454 100 N N 2.200 120.956 118.700 0.093 0.000 2.288 100 N HA -0.066 4.675 4.740 0.001 0.000 0.237 100 N C 0.808 176.363 175.510 0.075 0.000 1.311 100 N CA 0.090 53.178 53.050 0.064 0.000 0.909 100 N CB 0.450 38.944 38.487 0.012 0.000 1.167 100 N HN 0.751 nan 8.380 nan 0.000 0.476 101 N N 0.595 119.331 118.700 0.062 0.000 2.520 101 N HA -0.132 4.609 4.740 0.001 0.000 0.185 101 N C -0.029 175.433 175.510 -0.081 0.000 1.068 101 N CA 0.731 53.756 53.050 -0.043 0.000 0.911 101 N CB -0.186 38.326 38.487 0.041 0.000 0.961 101 N HN 0.410 nan 8.380 nan 0.000 0.446 102 D N 0.729 121.108 120.400 -0.035 0.000 2.178 102 D HA -0.029 4.611 4.640 0.001 0.000 0.201 102 D C 1.651 177.921 176.300 -0.051 0.000 0.980 102 D CA 1.810 55.788 54.000 -0.035 0.000 0.842 102 D CB -0.414 40.378 40.800 -0.013 0.000 0.948 102 D HN 0.536 nan 8.370 nan 0.000 0.472 103 G N -0.135 108.640 108.800 -0.042 0.000 2.218 103 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 103 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 103 G C 0.559 175.503 174.900 0.073 0.000 0.994 103 G CA 0.387 45.462 45.100 -0.041 0.000 0.637 103 G HN 0.512 nan 8.290 nan 0.000 0.505 104 T N 0.595 115.188 114.554 0.063 0.000 2.913 104 T HA 0.551 4.901 4.350 0.001 0.000 0.297 104 T C -2.613 172.121 174.700 0.056 0.000 1.029 104 T CA -1.318 60.817 62.100 0.059 0.000 1.104 104 T CB 1.884 70.760 68.868 0.012 0.000 0.964 104 T HN 0.100 nan 8.240 nan 0.000 0.532 105 P HA 0.211 nan 4.420 nan 0.000 0.271 105 P C 0.124 177.297 177.300 -0.212 0.000 1.226 105 P CA -0.393 62.461 63.100 -0.410 0.000 0.765 105 P CB 0.215 31.702 31.700 -0.355 0.000 0.835 106 N N 2.959 121.532 118.700 -0.212 0.000 2.226 106 N HA -0.143 4.597 4.740 0.001 0.000 0.232 106 N C 1.250 176.698 175.510 -0.102 0.000 1.255 106 N CA 0.617 53.612 53.050 -0.092 0.000 0.855 106 N CB 0.464 38.940 38.487 -0.018 0.000 1.095 106 N HN 0.217 nan 8.380 nan 0.000 0.444 107 K N 0.931 121.246 120.400 -0.142 0.000 2.097 107 K HA -0.231 4.089 4.320 0.001 0.000 0.214 107 K C 0.769 177.097 176.600 -0.453 0.000 1.052 107 K CA 1.783 57.845 56.287 -0.375 0.000 0.932 107 K CB -0.312 31.734 32.500 -0.757 0.000 0.716 107 K HN 0.556 nan 8.250 nan 0.000 0.455 108 F N 0.113 119.984 119.950 -0.131 0.000 2.641 108 F HA 0.129 4.656 4.527 0.001 0.000 0.302 108 F C 0.551 176.041 175.800 -0.515 0.000 1.098 108 F CA -0.669 57.123 58.000 -0.347 0.000 1.318 108 F CB 0.031 38.898 39.000 -0.221 0.000 1.035 108 F HN -0.093 nan 8.300 nan 0.000 0.551 109 N N 0.814 119.388 118.700 -0.210 0.000 2.437 109 N HA 0.026 4.766 4.740 0.001 0.000 0.243 109 N C 0.234 175.717 175.510 -0.046 0.000 1.041 109 N CA 0.186 53.110 53.050 -0.210 0.000 0.940 109 N CB 0.130 38.442 38.487 -0.292 0.000 1.133 109 N HN 0.141 nan 8.380 nan 0.000 0.506 110 H N 2.157 121.230 119.070 0.006 0.000 2.652 110 H HA 0.169 4.725 4.556 0.001 0.000 0.274 110 H C 1.467 176.749 175.328 -0.078 0.000 1.021 110 H CA -0.085 55.990 56.048 0.045 0.000 1.187 110 H CB 0.462 30.334 29.762 0.184 0.000 1.505 110 H HN 0.566 nan 8.280 nan 0.000 0.530 111 R N 0.194 120.521 120.500 -0.289 0.000 2.073 111 R HA -0.139 4.201 4.340 0.001 0.000 0.229 111 R C 1.888 178.108 176.300 -0.134 0.000 1.120 111 R CA 1.235 56.934 56.100 -0.669 0.000 0.967 111 R CB -0.004 29.764 30.300 -0.885 0.000 0.862 111 R HN 0.258 nan 8.270 nan 0.000 0.436 112 H N 0.432 119.444 119.070 -0.097 0.000 2.293 112 H HA -0.127 4.429 4.556 0.001 0.000 0.300 112 H C 1.881 177.236 175.328 0.044 0.000 1.082 112 H CA 2.258 58.320 56.048 0.025 0.000 1.308 112 H CB -0.120 29.675 29.762 0.054 0.000 1.375 112 H HN 0.246 nan 8.280 nan 0.000 0.495 113 E N 0.208 120.427 120.200 0.032 0.000 2.049 113 E HA -0.202 4.149 4.350 0.001 0.000 0.198 113 E C 2.311 178.869 176.600 -0.070 0.000 1.007 113 E CA 1.672 58.056 56.400 -0.027 0.000 0.809 113 E CB -0.676 29.046 29.700 0.036 0.000 0.749 113 E HN 0.559 nan 8.360 nan 0.000 0.450 114 A N 0.702 123.514 122.820 -0.013 0.000 1.908 114 A HA -0.124 4.196 4.320 0.001 0.000 0.218 114 A C 2.461 180.005 177.584 -0.066 0.000 1.181 114 A CA 2.332 54.329 52.037 -0.067 0.000 0.627 114 A CB -1.174 17.923 19.000 0.163 0.000 0.818 114 A HN 0.409 nan 8.150 nan 0.000 0.445 115 A N 0.029 122.913 122.820 0.107 0.000 1.903 115 A HA -0.271 4.050 4.320 0.001 0.000 0.219 115 A C 2.078 179.701 177.584 0.064 0.000 1.191 115 A CA 2.165 54.317 52.037 0.192 0.000 0.638 115 A CB -0.595 18.462 19.000 0.094 0.000 0.823 115 A HN 0.592 nan 8.150 nan 0.000 0.451 116 K N -0.665 119.680 120.400 -0.091 0.000 2.034 116 K HA -0.193 4.128 4.320 0.001 0.000 0.214 116 K C 1.906 178.488 176.600 -0.029 0.000 1.051 116 K CA 1.809 58.047 56.287 -0.081 0.000 0.931 116 K CB -0.525 31.903 32.500 -0.120 0.000 0.715 116 K HN 0.464 nan 8.250 nan 0.000 0.446 117 L N -0.232 120.941 121.223 -0.084 0.000 2.012 117 L HA -0.193 4.147 4.340 0.001 0.000 0.210 117 L C 2.330 179.239 176.870 0.064 0.000 1.073 117 L CA 1.290 56.101 54.840 -0.048 0.000 0.748 117 L CB -0.379 41.561 42.059 -0.197 0.000 0.891 117 L HN 0.088 nan 8.230 nan 0.000 0.431 118 F N -0.348 119.715 119.950 0.189 0.000 2.171 118 F HA -0.187 4.341 4.527 0.001 0.000 0.300 118 F C 2.502 178.393 175.800 0.152 0.000 1.090 118 F CA 0.988 59.110 58.000 0.204 0.000 1.293 118 F CB -1.152 37.970 39.000 0.204 0.000 1.013 118 F HN 0.028 nan 8.300 nan 0.000 0.486 119 A N -0.007 122.967 122.820 0.257 0.000 1.898 119 A HA 0.037 4.358 4.320 0.001 0.000 0.216 119 A C 2.460 180.092 177.584 0.080 0.000 1.181 119 A CA 1.522 53.649 52.037 0.151 0.000 0.620 119 A CB -1.262 17.797 19.000 0.098 0.000 0.819 119 A HN 0.276 nan 8.150 nan 0.000 0.442 120 A N -0.742 122.091 122.820 0.022 0.000 1.865 120 A HA -0.195 4.126 4.320 0.001 0.000 0.217 120 A C 1.700 179.174 177.584 -0.182 0.000 1.191 120 A CA 1.468 53.426 52.037 -0.132 0.000 0.623 120 A CB -0.852 17.994 19.000 -0.256 0.000 0.826 120 A HN 0.663 nan 8.150 nan 0.000 0.444 121 H N -0.625 118.501 119.070 0.093 0.000 2.605 121 H HA 0.187 4.744 4.556 0.001 0.000 0.308 121 H C 1.036 176.434 175.328 0.116 0.000 1.080 121 H CA 0.125 56.231 56.048 0.097 0.000 1.119 121 H CB 0.083 29.909 29.762 0.107 0.000 1.479 121 H HN 0.561 nan 8.280 nan 0.000 0.537 122 K N 0.544 121.049 120.400 0.174 0.000 2.107 122 K HA -0.190 4.130 4.320 0.001 0.000 0.211 122 K C 1.254 177.922 176.600 0.114 0.000 1.049 122 K CA 1.809 58.184 56.287 0.146 0.000 0.927 122 K CB 0.190 32.750 32.500 0.100 0.000 0.714 122 K HN 0.248 nan 8.250 nan 0.000 0.452 123 D N 0.413 120.866 120.400 0.088 0.000 2.178 123 D HA -0.143 4.498 4.640 0.001 0.000 0.201 123 D C 1.653 177.976 176.300 0.038 0.000 0.980 123 D CA 1.132 55.164 54.000 0.053 0.000 0.842 123 D CB -0.056 40.767 40.800 0.038 0.000 0.948 123 D HN 0.262 nan 8.370 nan 0.000 0.472 124 E N 0.416 120.659 120.200 0.072 0.000 2.208 124 E HA -0.054 4.296 4.350 0.001 0.000 0.193 124 E C -0.241 176.338 176.600 -0.036 0.000 0.988 124 E CA 0.223 56.633 56.400 0.018 0.000 0.828 124 E CB 0.061 29.793 29.700 0.054 0.000 0.763 124 E HN 0.244 nan 8.360 nan 0.000 0.478 125 E N 0.319 120.535 120.200 0.027 0.000 2.240 125 E HA -0.222 4.129 4.350 0.001 0.000 0.194 125 E C -0.722 175.836 176.600 -0.070 0.000 1.385 125 E CA 0.140 56.550 56.400 0.017 0.000 0.686 125 E CB -1.850 27.809 29.700 -0.067 0.000 1.125 125 E HN 0.385 nan 8.360 nan 0.000 0.359 126 I N -0.672 119.906 120.570 0.014 0.000 2.648 126 I HA 0.126 4.297 4.170 0.001 0.000 0.284 126 I C 0.644 176.721 176.117 -0.067 0.000 1.153 126 I CA 0.255 61.471 61.300 -0.140 0.000 1.426 126 I CB 0.196 38.095 38.000 -0.169 0.000 1.381 126 I HN 0.049 nan 8.210 nan 0.000 0.571 127 W N 5.594 126.581 121.300 -0.520 0.000 2.666 127 W HA 0.607 5.267 4.660 0.001 0.000 0.334 127 W C -0.785 175.336 176.519 -0.663 0.000 1.051 127 W CA -1.035 56.042 57.345 -0.447 0.000 1.224 127 W CB 1.106 30.438 29.460 -0.214 0.000 1.405 127 W HN 0.184 nan 8.180 nan 0.000 0.513 128 F N 0.842 120.857 119.950 0.109 0.000 2.561 128 F HA 0.788 5.316 4.527 0.001 0.000 0.321 128 F C 0.694 176.459 175.800 -0.059 0.000 1.065 128 F CA -1.471 56.535 58.000 0.010 0.000 0.934 128 F CB 2.164 41.164 39.000 0.000 0.000 1.215 128 F HN 0.314 nan 8.300 nan 0.000 0.471 129 G N 2.545 111.413 108.800 0.113 0.000 2.753 129 G HA2 0.611 4.572 3.960 0.001 0.000 0.282 129 G HA3 0.611 4.572 3.960 0.001 0.000 0.282 129 G C -1.628 173.268 174.900 -0.008 0.000 1.512 129 G CA -0.574 44.524 45.100 -0.003 0.000 1.076 129 G HN 0.519 nan 8.290 nan 0.000 0.545 130 L N 1.329 122.528 121.223 -0.040 0.000 2.343 130 L HA 0.521 4.861 4.340 0.001 0.000 0.275 130 L C 0.006 176.803 176.870 -0.123 0.000 1.056 130 L CA -0.779 54.010 54.840 -0.086 0.000 0.804 130 L CB 2.047 44.016 42.059 -0.150 0.000 1.203 130 L HN 0.494 nan 8.230 nan 0.000 0.440 131 E N 2.299 122.427 120.200 -0.120 0.000 2.173 131 E HA 0.172 4.523 4.350 0.001 0.000 0.249 131 E C -0.884 175.564 176.600 -0.253 0.000 0.923 131 E CA -0.518 55.780 56.400 -0.170 0.000 0.754 131 E CB 1.475 31.103 29.700 -0.120 0.000 1.177 131 E HN 0.312 nan 8.360 nan 0.000 0.430 132 Q N 3.069 122.604 119.800 -0.442 0.000 2.323 132 Q HA 0.072 4.412 4.340 0.001 0.000 0.257 132 Q C -0.793 175.074 176.000 -0.221 0.000 1.022 132 Q CA 0.250 55.781 55.803 -0.453 0.000 0.919 132 Q CB 0.479 28.654 28.738 -0.939 0.000 1.220 132 Q HN 0.325 nan 8.270 nan 0.000 0.427 133 E N 3.540 123.707 120.200 -0.055 0.000 2.242 133 E HA 0.424 4.775 4.350 0.001 0.000 0.275 133 E C -1.042 175.643 176.600 0.141 0.000 1.002 133 E CA -0.691 55.707 56.400 -0.003 0.000 0.841 133 E CB 1.028 30.685 29.700 -0.072 0.000 1.109 133 E HN 0.652 nan 8.360 nan 0.000 0.394 134 Y N -1.987 118.273 120.300 -0.067 0.000 2.655 134 Y HA 0.644 5.194 4.550 0.001 0.000 0.336 134 Y C -0.839 175.008 175.900 -0.088 0.000 1.154 134 Y CA -1.183 56.797 58.100 -0.201 0.000 1.055 134 Y CB 1.385 39.561 38.460 -0.473 0.000 1.295 134 Y HN 0.197 nan 8.280 nan 0.000 0.465 135 T N 2.655 117.204 114.554 -0.008 0.000 2.876 135 T HA 0.561 4.912 4.350 0.001 0.000 0.289 135 T C -0.733 174.023 174.700 0.094 0.000 1.014 135 T CA -0.763 61.331 62.100 -0.010 0.000 0.986 135 T CB 1.447 70.332 68.868 0.029 0.000 1.021 135 T HN 0.616 nan 8.240 nan 0.000 0.458 136 L N 2.453 123.660 121.223 -0.027 0.000 2.357 136 L HA 0.680 5.020 4.340 0.001 0.000 0.273 136 L C -0.928 175.863 176.870 -0.132 0.000 1.080 136 L CA -0.640 54.194 54.840 -0.009 0.000 0.803 136 L CB 0.669 42.701 42.059 -0.044 0.000 1.174 136 L HN 0.584 nan 8.230 nan 0.000 0.443 137 F N -0.592 119.318 119.950 -0.066 0.000 2.601 137 F HA 0.264 4.791 4.527 0.001 0.000 0.309 137 F C 0.151 175.996 175.800 0.075 0.000 1.089 137 F CA -0.972 57.002 58.000 -0.043 0.000 0.940 137 F CB 1.717 40.656 39.000 -0.101 0.000 1.273 137 F HN 0.392 nan 8.300 nan 0.000 0.450 138 D N 1.468 122.017 120.400 0.248 0.000 2.429 138 D HA -0.005 4.635 4.640 0.001 0.000 0.233 138 D C 1.241 177.611 176.300 0.117 0.000 1.202 138 D CA 0.361 54.486 54.000 0.208 0.000 0.879 138 D CB 0.551 41.465 40.800 0.189 0.000 1.212 138 D HN 0.369 nan 8.370 nan 0.000 0.465 139 M N 0.989 120.579 119.600 -0.017 0.000 2.435 139 M HA -0.172 4.308 4.480 0.001 0.000 0.262 139 M C 0.646 176.741 176.300 -0.343 0.000 1.065 139 M CA 1.278 56.435 55.300 -0.239 0.000 1.076 139 M CB -0.539 31.805 32.600 -0.427 0.000 1.403 139 M HN 0.437 nan 8.290 nan 0.000 0.454 140 Y N -0.385 119.937 120.300 0.037 0.000 2.524 140 Y HA 0.138 4.689 4.550 0.001 0.000 0.266 140 Y C 0.299 176.214 175.900 0.025 0.000 1.180 140 Y CA -0.899 57.210 58.100 0.015 0.000 1.244 140 Y CB -0.094 38.365 38.460 -0.002 0.000 1.125 140 Y HN 0.250 nan 8.280 nan 0.000 0.524 141 D N 0.502 120.994 120.400 0.153 0.000 2.981 141 D HA -0.176 4.465 4.640 0.001 0.000 0.223 141 D C -1.056 175.410 176.300 0.275 0.000 1.151 141 D CA 1.054 55.145 54.000 0.150 0.000 0.827 141 D CB -0.788 40.023 40.800 0.019 0.000 1.101 141 D HN 0.379 nan 8.370 nan 0.000 0.426 142 D N -0.465 120.070 120.400 0.225 0.000 2.269 142 D HA 0.357 4.998 4.640 0.001 0.000 0.244 142 D C 0.730 176.855 176.300 -0.291 0.000 0.992 142 D CA -0.641 53.370 54.000 0.018 0.000 0.894 142 D CB 1.732 42.497 40.800 -0.059 0.000 1.248 142 D HN -0.209 nan 8.370 nan 0.000 0.468 143 V N 1.833 121.247 119.914 -0.833 0.000 2.644 143 V HA -0.180 3.940 4.120 0.001 0.000 0.305 143 V C 0.183 175.756 176.094 -0.869 0.000 1.053 143 V CA 0.247 61.656 62.300 -1.484 0.000 1.186 143 V CB -0.414 30.065 31.823 -2.240 0.000 0.895 143 V HN 0.441 nan 8.190 nan 0.000 0.490 144 Y N 4.382 124.216 120.300 -0.777 0.000 2.650 144 Y HA 0.400 4.951 4.550 0.001 0.000 0.331 144 Y C 1.293 176.978 175.900 -0.358 0.000 1.165 144 Y CA 1.184 59.056 58.100 -0.379 0.000 1.473 144 Y CB 0.242 38.572 38.460 -0.216 0.000 1.224 144 Y HN 0.960 nan 8.280 nan 0.000 0.533 145 G N 3.573 111.916 108.800 -0.763 0.000 2.176 145 G HA2 -0.327 3.633 3.960 0.001 0.000 0.253 145 G HA3 -0.327 3.633 3.960 0.001 0.000 0.253 145 G C -0.251 174.441 174.900 -0.346 0.000 0.979 145 G CA -0.097 44.659 45.100 -0.573 0.000 0.641 145 G HN 0.603 nan 8.290 nan 0.000 0.530 146 W N 1.703 122.631 121.300 -0.621 0.000 2.190 146 W HA 0.561 5.221 4.660 0.000 0.000 0.330 146 W C -1.509 174.816 176.519 -0.324 0.000 1.299 146 W CA -2.095 54.952 57.345 -0.497 0.000 1.215 146 W CB -0.413 28.728 29.460 -0.533 0.000 1.147 146 W HN -0.022 nan 8.180 nan 0.000 0.563 147 P HA -0.157 nan 4.420 nan 0.000 0.266 147 P C -0.444 176.811 177.300 -0.075 0.000 1.162 147 P CA 0.667 63.726 63.100 -0.068 0.000 0.758 147 P CB 0.304 31.962 31.700 -0.070 0.000 0.774 148 K N 2.688 123.047 120.400 -0.069 0.000 2.363 148 K HA 0.298 4.618 4.320 0.001 0.000 0.289 148 K C 1.360 177.913 176.600 -0.079 0.000 1.063 148 K CA 0.288 56.527 56.287 -0.079 0.000 0.967 148 K CB -0.433 32.025 32.500 -0.070 0.000 0.987 148 K HN 0.793 nan 8.250 nan 0.000 0.473 149 G N 2.351 111.091 108.800 -0.100 0.000 2.245 149 G HA2 -0.295 3.665 3.960 0.001 0.000 0.264 149 G HA3 -0.295 3.665 3.960 0.001 0.000 0.264 149 G C 0.494 175.320 174.900 -0.124 0.000 0.985 149 G CA 0.165 45.208 45.100 -0.095 0.000 0.625 149 G HN 0.856 nan 8.290 nan 0.000 0.536 150 G N -1.374 107.337 108.800 -0.149 0.000 3.234 150 G HA2 0.710 4.670 3.960 0.001 0.000 0.159 150 G HA3 0.710 4.670 3.960 0.001 0.000 0.159 150 G C -0.966 173.700 174.900 -0.390 0.000 1.175 150 G CA -0.686 44.322 45.100 -0.153 0.000 0.900 150 G HN 0.494 nan 8.290 nan 0.000 0.621 151 Y N 0.193 120.467 120.300 -0.043 0.000 2.562 151 Y HA 0.490 5.040 4.550 0.000 0.000 0.345 151 Y C -1.950 173.770 175.900 -0.300 0.000 1.045 151 Y CA -1.496 56.478 58.100 -0.211 0.000 1.028 151 Y CB 2.221 40.672 38.460 -0.015 0.000 1.297 151 Y HN 0.360 nan 8.280 nan 0.000 0.463 152 P HA 0.242 nan 4.420 nan 0.000 0.275 152 P C -0.442 176.885 177.300 0.046 0.000 1.270 152 P CA -0.322 62.622 63.100 -0.261 0.000 0.791 152 P CB 0.478 31.820 31.700 -0.597 0.000 1.089 153 A N 0.502 123.419 122.820 0.163 0.000 2.409 153 A HA 0.340 4.660 4.320 0.001 0.000 0.246 153 A C -1.999 175.744 177.584 0.265 0.000 1.099 153 A CA -0.669 51.469 52.037 0.168 0.000 0.789 153 A CB -1.871 17.198 19.000 0.115 0.000 1.053 153 A HN 0.429 nan 8.150 nan 0.000 0.503 154 P HA 0.213 nan 4.420 nan 0.000 0.274 154 P C -0.492 176.889 177.300 0.134 0.000 1.237 154 P CA -0.374 62.730 63.100 0.006 0.000 0.793 154 P CB 0.352 31.980 31.700 -0.120 0.000 0.977 155 Q N 0.061 119.913 119.800 0.087 0.000 2.469 155 Q HA 0.283 4.623 4.340 0.001 0.000 0.279 155 Q C 1.086 177.123 176.000 0.062 0.000 1.097 155 Q CA 1.468 57.422 55.803 0.251 0.000 0.951 155 Q CB -0.113 28.714 28.738 0.150 0.000 1.297 155 Q HN 0.836 nan 8.270 nan 0.000 0.465 156 G N 1.149 109.973 108.800 0.039 0.000 4.025 156 G HA2 -0.154 3.806 3.960 0.001 0.000 0.195 156 G HA3 -0.154 3.806 3.960 0.001 0.000 0.195 156 G C -1.709 173.112 174.900 -0.132 0.000 1.546 156 G CA 0.047 45.110 45.100 -0.062 0.000 1.007 156 G HN 0.637 nan 8.290 nan 0.000 0.388 157 P HA 0.274 nan 4.420 nan 0.000 0.255 157 P C 0.513 177.571 177.300 -0.404 0.000 1.248 157 P CA 0.538 63.402 63.100 -0.393 0.000 0.807 157 P CB -0.060 31.333 31.700 -0.511 0.000 1.150 158 Y N -1.273 119.042 120.300 0.025 0.000 2.389 158 Y HA 0.089 4.639 4.550 0.001 0.000 0.292 158 Y C 1.391 177.261 175.900 -0.049 0.000 1.117 158 Y CA -0.687 57.401 58.100 -0.019 0.000 1.195 158 Y CB -1.292 37.183 38.460 0.024 0.000 1.076 158 Y HN -0.159 nan 8.280 nan 0.000 0.548 159 Y N 1.104 121.424 120.300 0.033 0.000 2.729 159 Y HA 0.058 4.609 4.550 0.001 0.000 0.331 159 Y C 0.814 176.679 175.900 -0.058 0.000 1.208 159 Y CA -0.651 57.429 58.100 -0.033 0.000 1.521 159 Y CB -0.061 38.391 38.460 -0.014 0.000 1.233 159 Y HN 0.365 nan 8.280 nan 0.000 0.539 160 C N 4.352 123.298 119.300 -0.590 0.000 4.274 160 C HA -0.205 4.255 4.460 0.001 0.000 0.297 160 C C 1.338 176.199 174.990 -0.215 0.000 1.446 160 C CA 0.463 59.200 59.018 -0.468 0.000 2.016 160 C CB -2.454 24.912 27.740 -0.623 0.000 1.273 160 C HN 1.301 nan 8.230 nan 0.000 0.782 161 G N -0.430 108.270 108.800 -0.166 0.000 2.664 161 G HA2 0.440 4.400 3.960 0.001 0.000 0.242 161 G HA3 0.440 4.400 3.960 0.001 0.000 0.242 161 G C -0.426 174.436 174.900 -0.063 0.000 1.225 161 G CA 0.658 45.701 45.100 -0.095 0.000 0.849 161 G HN 1.664 nan 8.290 nan 0.000 0.581 162 V N 0.180 120.067 119.914 -0.045 0.000 2.852 162 V HA 0.842 4.962 4.120 0.001 0.000 0.300 162 V C -0.105 175.973 176.094 -0.026 0.000 1.205 162 V CA 0.894 63.182 62.300 -0.020 0.000 0.940 162 V CB 1.331 33.150 31.823 -0.007 0.000 1.047 162 V HN 2.569 nan 8.190 nan 0.000 0.429 163 G N 3.901 112.690 108.800 -0.019 0.000 2.528 163 G HA2 0.505 4.465 3.960 0.001 0.000 0.681 163 G HA3 0.505 4.465 3.960 0.001 0.000 0.681 163 G C 0.465 175.341 174.900 -0.039 0.000 1.340 163 G CA 0.021 45.106 45.100 -0.026 0.000 0.855 163 G HN 2.122 nan 8.290 nan 0.000 0.649 164 A N 0.167 122.969 122.820 -0.030 0.000 1.903 164 A HA 0.159 4.480 4.320 0.001 0.000 0.219 164 A C 2.637 180.167 177.584 -0.090 0.000 1.191 164 A CA 3.014 55.029 52.037 -0.036 0.000 0.638 164 A CB -0.721 18.273 19.000 -0.010 0.000 0.823 164 A HN 2.341 nan 8.150 nan 0.000 0.451 165 G N -1.690 107.064 108.800 -0.077 0.000 2.880 165 G HA2 0.074 4.035 3.960 0.001 0.000 0.209 165 G HA3 0.074 4.035 3.960 0.001 0.000 0.209 165 G C 1.257 176.072 174.900 -0.143 0.000 1.157 165 G CA 0.344 45.385 45.100 -0.099 0.000 0.779 165 G HN 0.436 nan 8.290 nan 0.000 0.539 166 K N -0.109 120.221 120.400 -0.116 0.000 2.426 166 K HA 0.252 4.572 4.320 0.001 0.000 0.193 166 K C -0.191 176.391 176.600 -0.030 0.000 1.028 166 K CA 0.140 56.414 56.287 -0.022 0.000 1.047 166 K CB 0.992 33.450 32.500 -0.069 0.000 0.821 166 K HN 0.207 nan 8.250 nan 0.000 0.513 167 V N 0.583 120.328 119.914 -0.281 0.000 3.048 167 V HA 0.315 4.435 4.120 0.001 0.000 0.303 167 V C -1.997 173.929 176.094 -0.280 0.000 1.214 167 V CA -0.981 61.199 62.300 -0.200 0.000 0.984 167 V CB 2.042 33.853 31.823 -0.022 0.000 1.054 167 V HN 0.045 nan 8.190 nan 0.000 0.430 168 Y N 2.950 123.437 120.300 0.312 0.000 2.350 168 Y HA 0.660 5.211 4.550 0.001 0.000 0.338 168 Y C 0.595 176.758 175.900 0.439 0.000 0.961 168 Y CA -0.079 58.247 58.100 0.377 0.000 1.100 168 Y CB 2.025 40.696 38.460 0.353 0.000 1.179 168 Y HN 1.062 nan 8.280 nan 0.000 0.454 169 A N 2.200 125.263 122.820 0.405 0.000 2.930 169 A HA -0.277 4.043 4.320 0.001 0.000 0.273 169 A C 1.901 179.409 177.584 -0.128 0.000 1.435 169 A CA 1.107 53.192 52.037 0.080 0.000 0.780 169 A CB -1.826 17.050 19.000 -0.207 0.000 1.034 169 A HN 0.949 nan 8.150 nan 0.000 0.562 170 R N 0.338 120.853 120.500 0.026 0.000 2.117 170 R HA -0.251 4.089 4.340 0.001 0.000 0.243 170 R C 1.928 178.083 176.300 -0.242 0.000 1.143 170 R CA 2.283 58.308 56.100 -0.125 0.000 0.968 170 R CB -0.338 30.023 30.300 0.100 0.000 0.863 170 R HN 0.857 nan 8.270 nan 0.000 0.444 171 D N 0.236 120.546 120.400 -0.150 0.000 2.144 171 D HA -0.260 4.381 4.640 0.001 0.000 0.199 171 D C 1.912 177.999 176.300 -0.355 0.000 0.984 171 D CA 1.003 54.930 54.000 -0.121 0.000 0.834 171 D CB -0.567 40.278 40.800 0.075 0.000 0.955 171 D HN 0.224 nan 8.370 nan 0.000 0.465 172 M N 0.131 119.244 119.600 -0.812 0.000 2.099 172 M HA -0.107 4.373 4.480 0.001 0.000 0.262 172 M C 1.953 177.877 176.300 -0.627 0.000 1.067 172 M CA 0.879 55.431 55.300 -1.246 0.000 1.124 172 M CB -0.348 31.346 32.600 -1.510 0.000 1.353 172 M HN -0.064 nan 8.290 nan 0.000 0.410 173 I N 1.328 121.518 120.570 -0.633 0.000 2.208 173 I HA -0.273 3.897 4.170 0.001 0.000 0.245 173 I C 2.411 178.369 176.117 -0.267 0.000 1.097 173 I CA 1.416 62.368 61.300 -0.580 0.000 1.363 173 I CB -0.793 36.509 38.000 -1.164 0.000 1.051 173 I HN 0.319 nan 8.210 nan 0.000 0.413 174 E N 0.175 120.245 120.200 -0.218 0.000 2.072 174 E HA -0.135 4.215 4.350 0.001 0.000 0.191 174 E C 2.360 178.940 176.600 -0.033 0.000 0.985 174 E CA 1.297 57.667 56.400 -0.050 0.000 0.801 174 E CB -0.392 29.278 29.700 -0.050 0.000 0.750 174 E HN 0.478 nan 8.360 nan 0.000 0.452 175 A N 1.565 124.342 122.820 -0.072 0.000 1.908 175 A HA -0.249 4.071 4.320 0.001 0.000 0.218 175 A C 2.135 179.680 177.584 -0.065 0.000 1.181 175 A CA 1.906 53.918 52.037 -0.041 0.000 0.627 175 A CB -0.891 18.143 19.000 0.056 0.000 0.818 175 A HN 0.384 nan 8.150 nan 0.000 0.445 176 H N -2.360 116.615 119.070 -0.158 0.000 2.326 176 H HA -0.177 4.379 4.556 0.001 0.000 0.301 176 H C 1.985 177.241 175.328 -0.120 0.000 1.081 176 H CA 1.882 57.822 56.048 -0.180 0.000 1.334 176 H CB -0.490 29.113 29.762 -0.264 0.000 1.385 176 H HN 0.659 nan 8.280 nan 0.000 0.504 177 Y N 1.309 121.468 120.300 -0.234 0.000 2.040 177 Y HA -0.358 4.192 4.550 0.001 0.000 0.275 177 Y C 2.926 178.680 175.900 -0.242 0.000 1.171 177 Y CA 1.494 59.456 58.100 -0.229 0.000 1.123 177 Y CB -0.004 38.396 38.460 -0.100 0.000 0.963 177 Y HN 0.192 nan 8.280 nan 0.000 0.493 178 R N 0.307 120.760 120.500 -0.078 0.000 2.096 178 R HA -0.236 4.105 4.340 0.001 0.000 0.240 178 R C 2.480 178.644 176.300 -0.227 0.000 1.139 178 R CA 1.612 57.604 56.100 -0.180 0.000 0.952 178 R CB -1.120 29.074 30.300 -0.176 0.000 0.854 178 R HN 0.505 nan 8.270 nan 0.000 0.436 179 A N -0.055 122.548 122.820 -0.363 0.000 1.873 179 A HA -0.252 4.068 4.320 0.001 0.000 0.218 179 A C 2.461 179.751 177.584 -0.489 0.000 1.193 179 A CA 1.917 53.583 52.037 -0.618 0.000 0.629 179 A CB -1.208 17.272 19.000 -0.866 0.000 0.826 179 A HN 0.514 nan 8.150 nan 0.000 0.447 180 C N -0.881 118.208 119.300 -0.351 0.000 2.432 180 C HA -0.071 4.389 4.460 0.001 0.000 0.277 180 C C 2.673 177.641 174.990 -0.036 0.000 1.249 180 C CA 1.050 59.996 59.018 -0.121 0.000 1.725 180 C CB -1.615 25.992 27.740 -0.222 0.000 2.028 180 C HN 0.629 nan 8.230 nan 0.000 0.477 181 L N -0.610 120.593 121.223 -0.034 0.000 2.046 181 L HA -0.206 4.135 4.340 0.001 0.000 0.208 181 L C 2.514 179.379 176.870 -0.007 0.000 1.077 181 L CA 1.945 56.776 54.840 -0.016 0.000 0.747 181 L CB -0.853 41.169 42.059 -0.061 0.000 0.896 181 L HN 0.407 nan 8.230 nan 0.000 0.432 182 Y N 0.757 120.961 120.300 -0.160 0.000 2.165 182 Y HA -0.286 4.264 4.550 0.001 0.000 0.286 182 Y C 2.420 178.269 175.900 -0.085 0.000 1.155 182 Y CA 1.468 59.481 58.100 -0.146 0.000 1.164 182 Y CB -0.139 38.187 38.460 -0.225 0.000 0.978 182 Y HN 0.111 nan 8.280 nan 0.000 0.513 183 A N -0.230 122.651 122.820 0.101 0.000 2.168 183 A HA 0.176 4.497 4.320 0.001 0.000 0.215 183 A C 1.953 179.611 177.584 0.123 0.000 1.152 183 A CA 1.090 53.224 52.037 0.163 0.000 0.716 183 A CB -1.459 17.732 19.000 0.319 0.000 0.794 183 A HN 1.036 nan 8.150 nan 0.000 0.465 184 G N -1.295 107.526 108.800 0.036 0.000 2.143 184 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 184 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 184 G C 0.162 175.099 174.900 0.061 0.000 0.991 184 G CA 0.291 45.410 45.100 0.032 0.000 0.689 184 G HN 0.457 nan 8.290 nan 0.000 0.522 185 L N -0.446 120.799 121.223 0.038 0.000 2.483 185 L HA 0.263 4.604 4.340 0.001 0.000 0.275 185 L C 1.201 178.081 176.870 0.016 0.000 1.220 185 L CA -0.031 54.811 54.840 0.003 0.000 0.833 185 L CB 0.384 42.414 42.059 -0.048 0.000 1.102 185 L HN 0.094 nan 8.230 nan 0.000 0.490 186 E N 2.310 122.516 120.200 0.010 0.000 2.261 186 E HA 0.180 4.530 4.350 0.001 0.000 0.308 186 E C -0.346 176.268 176.600 0.024 0.000 1.400 186 E CA 0.031 56.431 56.400 0.000 0.000 1.542 186 E CB -0.253 29.424 29.700 -0.037 0.000 1.369 186 E HN 0.321 nan 8.360 nan 0.000 0.493 187 I N 1.394 121.995 120.570 0.053 0.000 2.322 187 I HA 0.036 4.206 4.170 0.001 0.000 0.292 187 I C 1.135 177.309 176.117 0.095 0.000 1.060 187 I CA 0.213 61.560 61.300 0.079 0.000 1.309 187 I CB 0.690 38.728 38.000 0.063 0.000 1.415 187 I HN 0.303 nan 8.210 nan 0.000 0.492 188 S N 5.355 121.089 115.700 0.058 0.000 2.470 188 S HA 0.370 4.841 4.470 0.001 0.000 0.225 188 S C 0.695 175.331 174.600 0.060 0.000 1.006 188 S CA 0.386 58.617 58.200 0.052 0.000 0.934 188 S CB 0.103 63.313 63.200 0.016 0.000 0.778 188 S HN 0.890 nan 8.310 nan 0.000 0.517 189 G N -0.190 108.600 108.800 -0.017 0.000 2.328 189 G HA2 0.510 4.471 3.960 0.001 0.000 0.295 189 G HA3 0.510 4.471 3.960 0.001 0.000 0.295 189 G C -2.056 172.743 174.900 -0.169 0.000 1.413 189 G CA -0.613 44.447 45.100 -0.066 0.000 0.817 189 G HN 0.404 nan 8.290 nan 0.000 0.546 190 I N 0.731 121.216 120.570 -0.142 0.000 2.994 190 I HA 0.696 4.866 4.170 0.001 0.000 0.306 190 I C -1.334 174.832 176.117 0.082 0.000 1.195 190 I CA -0.993 60.283 61.300 -0.040 0.000 1.001 190 I CB 2.470 40.358 38.000 -0.186 0.000 1.244 190 I HN 0.902 nan 8.210 nan 0.000 0.437 191 N N 4.855 123.653 118.700 0.163 0.000 2.636 191 N HA 0.466 5.206 4.740 0.001 0.000 0.261 191 N C -1.744 173.820 175.510 0.091 0.000 1.195 191 N CA -0.716 52.393 53.050 0.098 0.000 0.902 191 N CB 1.916 40.374 38.487 -0.048 0.000 1.627 191 N HN 0.598 nan 8.380 nan 0.000 0.491 192 A N 1.304 124.009 122.820 -0.191 0.000 2.409 192 A HA 0.330 4.650 4.320 0.001 0.000 0.262 192 A C 0.420 177.736 177.584 -0.445 0.000 1.113 192 A CA -0.236 51.354 52.037 -0.744 0.000 0.790 192 A CB 0.347 18.749 19.000 -0.995 0.000 1.046 192 A HN 0.683 nan 8.150 nan 0.000 0.496 193 E N 1.209 121.174 120.200 -0.392 0.000 2.849 193 E HA 0.239 4.590 4.350 0.001 0.000 0.257 193 E C 1.485 178.114 176.600 0.048 0.000 1.306 193 E CA -0.466 55.881 56.400 -0.087 0.000 1.058 193 E CB 0.759 30.405 29.700 -0.090 0.000 1.249 193 E HN 0.308 nan 8.360 nan 0.000 0.638 194 V N 0.571 120.580 119.914 0.158 0.000 2.323 194 V HA -0.121 3.999 4.120 0.001 0.000 0.244 194 V C 1.607 177.851 176.094 0.249 0.000 1.041 194 V CA 1.193 63.621 62.300 0.213 0.000 1.025 194 V CB -0.215 31.686 31.823 0.130 0.000 0.656 194 V HN 0.561 nan 8.190 nan 0.000 0.451 195 M N 2.114 121.831 119.600 0.196 0.000 2.219 195 M HA 0.218 4.699 4.480 0.001 0.000 0.353 195 M C -2.431 173.894 176.300 0.042 0.000 1.304 195 M CA -1.503 53.943 55.300 0.243 0.000 1.115 195 M CB 1.072 33.827 32.600 0.258 0.000 1.664 195 M HN -0.003 nan 8.290 nan 0.000 0.459 196 P HA 0.007 nan 4.420 nan 0.000 0.265 196 P C -0.328 177.040 177.300 0.114 0.000 1.193 196 P CA 0.557 63.503 63.100 -0.257 0.000 0.765 196 P CB 0.443 31.706 31.700 -0.727 0.000 0.823 197 S N -0.157 115.655 115.700 0.187 0.000 3.521 197 S HA -0.283 4.188 4.470 0.001 0.000 0.328 197 S C 0.043 174.602 174.600 -0.069 0.000 1.165 197 S CA 0.793 59.069 58.200 0.126 0.000 0.941 197 S CB -2.583 60.627 63.200 0.016 0.000 0.951 197 S HN 0.772 nan 8.310 nan 0.000 0.539 198 Q N -0.324 119.343 119.800 -0.223 0.000 2.333 198 Q HA 0.672 5.012 4.340 0.001 0.000 0.267 198 Q C -1.138 174.570 176.000 -0.487 0.000 1.012 198 Q CA -0.827 54.818 55.803 -0.262 0.000 0.824 198 Q CB 1.007 29.650 28.738 -0.157 0.000 1.290 198 Q HN 0.490 nan 8.270 nan 0.000 0.449 199 W N 1.286 122.213 121.300 -0.621 0.000 2.967 199 W HA 0.538 5.198 4.660 0.001 0.000 0.342 199 W C -0.566 175.575 176.519 -0.630 0.000 1.162 199 W CA -0.535 56.438 57.345 -0.621 0.000 1.085 199 W CB 1.568 30.613 29.460 -0.691 0.000 1.460 199 W HN 0.561 nan 8.180 nan 0.000 0.584 200 E N 0.973 121.201 120.200 0.046 0.000 2.356 200 E HA 0.523 4.873 4.350 0.001 0.000 0.275 200 E C -1.785 174.996 176.600 0.301 0.000 0.904 200 E CA -0.776 55.678 56.400 0.089 0.000 0.757 200 E CB 1.937 31.627 29.700 -0.016 0.000 1.232 200 E HN 0.280 nan 8.360 nan 0.000 0.442 201 F N 0.375 120.450 119.950 0.208 0.000 2.588 201 F HA 0.605 5.133 4.527 0.001 0.000 0.314 201 F C -1.244 174.573 175.800 0.029 0.000 1.069 201 F CA -0.875 57.171 58.000 0.077 0.000 0.931 201 F CB 1.328 40.385 39.000 0.095 0.000 1.260 201 F HN 0.213 nan 8.300 nan 0.000 0.465 202 Q N 1.902 121.754 119.800 0.086 0.000 2.337 202 Q HA 0.736 5.077 4.340 0.001 0.000 0.266 202 Q C -1.412 174.641 176.000 0.088 0.000 1.023 202 Q CA -1.028 54.771 55.803 -0.007 0.000 0.829 202 Q CB 2.845 31.571 28.738 -0.019 0.000 1.306 202 Q HN 0.653 nan 8.270 nan 0.000 0.449 203 V N 1.554 121.495 119.914 0.044 0.000 2.444 203 V HA 0.976 5.096 4.120 0.001 0.000 0.294 203 V C 0.116 176.206 176.094 -0.007 0.000 1.022 203 V CA -0.239 62.096 62.300 0.057 0.000 0.850 203 V CB 1.281 33.162 31.823 0.097 0.000 0.992 203 V HN 0.893 nan 8.190 nan 0.000 0.426 204 G N 5.756 114.540 108.800 -0.027 0.000 2.321 204 G HA2 0.486 4.446 3.960 0.001 0.000 0.298 204 G HA3 0.486 4.446 3.960 0.001 0.000 0.298 204 G C -3.598 171.236 174.900 -0.109 0.000 1.385 204 G CA -0.736 44.321 45.100 -0.071 0.000 0.856 204 G HN 0.498 nan 8.290 nan 0.000 0.584 205 P HA 0.649 nan 4.420 nan 0.000 0.282 205 P C -0.550 176.552 177.300 -0.330 0.000 1.249 205 P CA -0.486 62.462 63.100 -0.253 0.000 0.806 205 P CB 1.355 32.817 31.700 -0.397 0.000 0.984 206 C N 0.866 120.034 119.300 -0.220 0.000 2.667 206 C HA 0.626 5.086 4.460 0.001 0.000 0.323 206 C C -0.008 174.880 174.990 -0.170 0.000 1.214 206 C CA -0.230 58.676 59.018 -0.187 0.000 1.721 206 C CB 1.770 29.481 27.740 -0.049 0.000 2.275 206 C HN 0.505 nan 8.230 nan 0.000 0.491 207 T N 1.636 116.103 114.554 -0.145 0.000 2.767 207 T HA 0.557 4.907 4.350 0.001 0.000 0.284 207 T C 0.970 175.620 174.700 -0.083 0.000 0.973 207 T CA 0.774 62.850 62.100 -0.039 0.000 0.996 207 T CB 1.123 70.007 68.868 0.026 0.000 0.927 207 T HN 1.391 nan 8.240 nan 0.000 0.456 208 G N 3.565 112.257 108.800 -0.179 0.000 2.692 208 G HA2 -0.321 3.640 3.960 0.001 0.000 0.339 208 G HA3 -0.321 3.640 3.960 0.001 0.000 0.339 208 G C 1.064 175.362 174.900 -1.003 0.000 1.226 208 G CA 0.488 45.002 45.100 -0.977 0.000 0.979 208 G HN 0.608 nan 8.290 nan 0.000 0.549 209 I N 2.217 122.451 120.570 -0.560 0.000 2.493 209 I HA -0.046 4.124 4.170 0.001 0.000 0.254 209 I C 2.395 178.560 176.117 0.081 0.000 1.160 209 I CA 2.081 63.353 61.300 -0.046 0.000 1.445 209 I CB -1.238 36.865 38.000 0.172 0.000 1.086 209 I HN 0.377 nan 8.210 nan 0.000 0.433 210 D N 0.161 120.570 120.400 0.014 0.000 2.133 210 D HA -0.259 4.382 4.640 0.001 0.000 0.195 210 D C 2.042 178.374 176.300 0.054 0.000 0.997 210 D CA 1.152 55.187 54.000 0.058 0.000 0.840 210 D CB -0.137 40.671 40.800 0.013 0.000 0.947 210 D HN 0.168 nan 8.370 nan 0.000 0.452 211 M N 0.732 120.345 119.600 0.022 0.000 2.082 211 M HA -0.092 4.388 4.480 0.001 0.000 0.258 211 M C 2.070 178.330 176.300 -0.066 0.000 1.071 211 M CA 2.135 57.432 55.300 -0.005 0.000 1.103 211 M CB -1.038 31.571 32.600 0.014 0.000 1.307 211 M HN 0.028 nan 8.290 nan 0.000 0.409 212 G N -0.550 108.215 108.800 -0.058 0.000 2.459 212 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 212 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 212 G C 1.242 176.101 174.900 -0.069 0.000 1.183 212 G CA 1.287 46.225 45.100 -0.271 0.000 0.776 212 G HN 0.498 nan 8.290 nan 0.000 0.552 213 D N 0.441 120.982 120.400 0.235 0.000 2.103 213 D HA -0.117 4.524 4.640 0.001 0.000 0.190 213 D C 2.721 179.132 176.300 0.184 0.000 0.997 213 D CA 1.213 55.400 54.000 0.312 0.000 0.833 213 D CB -0.411 40.581 40.800 0.320 0.000 0.961 213 D HN 0.418 nan 8.370 nan 0.000 0.447 214 Q N -0.414 119.446 119.800 0.101 0.000 2.079 214 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 214 Q C 2.284 178.260 176.000 -0.040 0.000 0.974 214 Q CA 0.510 56.315 55.803 0.003 0.000 0.840 214 Q CB -0.217 28.529 28.738 0.013 0.000 0.898 214 Q HN 0.194 nan 8.270 nan 0.000 0.430 215 L N -0.066 121.117 121.223 -0.067 0.000 2.012 215 L HA -0.150 4.190 4.340 0.001 0.000 0.210 215 L C 1.783 178.570 176.870 -0.138 0.000 1.073 215 L CA 1.827 56.597 54.840 -0.118 0.000 0.748 215 L CB -0.826 41.054 42.059 -0.297 0.000 0.891 215 L HN 0.264 nan 8.230 nan 0.000 0.431 216 W N -1.205 120.011 121.300 -0.141 0.000 2.338 216 W HA -0.283 4.377 4.660 0.001 0.000 0.304 216 W C 2.543 178.993 176.519 -0.115 0.000 1.212 216 W CA 0.862 58.128 57.345 -0.132 0.000 1.264 216 W CB -0.226 29.155 29.460 -0.132 0.000 1.142 216 W HN 0.127 nan 8.180 nan 0.000 0.512 217 M N -0.261 119.363 119.600 0.040 0.000 2.132 217 M HA -0.126 4.354 4.480 0.001 0.000 0.263 217 M C 2.297 178.339 176.300 -0.431 0.000 1.065 217 M CA 1.879 57.006 55.300 -0.288 0.000 1.122 217 M CB -1.788 30.458 32.600 -0.590 0.000 1.365 217 M HN 0.089 nan 8.290 nan 0.000 0.411 218 A N 0.031 122.720 122.820 -0.218 0.000 1.940 218 A HA -0.203 4.118 4.320 0.001 0.000 0.219 218 A C 2.286 179.933 177.584 0.104 0.000 1.176 218 A CA 1.703 53.693 52.037 -0.078 0.000 0.631 218 A CB -0.617 18.394 19.000 0.019 0.000 0.814 218 A HN 0.478 nan 8.150 nan 0.000 0.446 219 R N -2.253 118.333 120.500 0.143 0.000 2.075 219 R HA -0.129 4.212 4.340 0.001 0.000 0.232 219 R C 2.184 178.661 176.300 0.295 0.000 1.126 219 R CA 1.629 57.863 56.100 0.224 0.000 0.963 219 R CB -0.572 29.805 30.300 0.128 0.000 0.858 219 R HN 0.736 nan 8.270 nan 0.000 0.435 220 Y N 0.812 121.187 120.300 0.126 0.000 2.053 220 Y HA -0.316 4.235 4.550 0.001 0.000 0.277 220 Y C 1.881 177.937 175.900 0.259 0.000 1.159 220 Y CA 1.644 59.812 58.100 0.113 0.000 1.125 220 Y CB -0.294 38.134 38.460 -0.053 0.000 0.969 220 Y HN -0.103 nan 8.280 nan 0.000 0.492 221 F N -0.176 119.832 119.950 0.097 0.000 2.120 221 F HA -0.262 4.266 4.527 0.001 0.000 0.300 221 F C 2.244 178.138 175.800 0.157 0.000 1.095 221 F CA 1.241 59.331 58.000 0.150 0.000 1.249 221 F CB -1.548 37.520 39.000 0.114 0.000 0.995 221 F HN 0.246 nan 8.300 nan 0.000 0.480 222 L N -0.194 121.178 121.223 0.248 0.000 1.961 222 L HA -0.222 4.118 4.340 0.001 0.000 0.210 222 L C 2.688 179.440 176.870 -0.198 0.000 1.072 222 L CA 2.011 56.719 54.840 -0.220 0.000 0.749 222 L CB -1.279 40.373 42.059 -0.679 0.000 0.889 222 L HN 0.129 nan 8.230 nan 0.000 0.432 223 H N -0.632 118.367 119.070 -0.118 0.000 2.321 223 H HA -0.233 4.324 4.556 0.001 0.000 0.295 223 H C 2.416 177.622 175.328 -0.203 0.000 1.102 223 H CA 2.151 58.121 56.048 -0.130 0.000 1.266 223 H CB -0.084 29.628 29.762 -0.084 0.000 1.363 223 H HN 0.190 nan 8.280 nan 0.000 0.492 224 R N 1.022 121.405 120.500 -0.194 0.000 2.075 224 R HA -0.070 4.270 4.340 0.001 0.000 0.232 224 R C 2.467 178.545 176.300 -0.371 0.000 1.126 224 R CA 1.270 57.090 56.100 -0.468 0.000 0.963 224 R CB -1.062 28.634 30.300 -1.007 0.000 0.858 224 R HN 0.180 nan 8.270 nan 0.000 0.435 225 V N 0.469 120.330 119.914 -0.088 0.000 2.453 225 V HA -0.026 4.095 4.120 0.001 0.000 0.247 225 V C 1.988 178.179 176.094 0.162 0.000 1.048 225 V CA 1.830 64.234 62.300 0.173 0.000 1.049 225 V CB -0.437 31.601 31.823 0.359 0.000 0.672 225 V HN 0.475 nan 8.190 nan 0.000 0.457 226 A N -0.766 122.068 122.820 0.023 0.000 1.972 226 A HA -0.235 4.085 4.320 0.001 0.000 0.219 226 A C 1.983 179.617 177.584 0.083 0.000 1.169 226 A CA 1.770 53.817 52.037 0.017 0.000 0.635 226 A CB -0.558 18.360 19.000 -0.137 0.000 0.810 226 A HN 0.683 nan 8.150 nan 0.000 0.446 227 E N -0.087 120.113 120.200 -0.000 0.000 2.114 227 E HA -0.261 4.089 4.350 0.001 0.000 0.199 227 E C 1.723 178.316 176.600 -0.012 0.000 1.008 227 E CA 1.677 58.058 56.400 -0.031 0.000 0.810 227 E CB -0.239 29.399 29.700 -0.103 0.000 0.739 227 E HN 0.763 nan 8.360 nan 0.000 0.456 228 E N -0.754 119.450 120.200 0.007 0.000 2.409 228 E HA -0.113 4.237 4.350 0.001 0.000 0.198 228 E C 0.834 177.268 176.600 -0.276 0.000 1.024 228 E CA 0.485 56.808 56.400 -0.128 0.000 0.861 228 E CB 0.061 29.659 29.700 -0.170 0.000 0.788 228 E HN 0.291 nan 8.360 nan 0.000 0.521 229 F N -0.697 119.214 119.950 -0.065 0.000 2.661 229 F HA 0.289 4.817 4.527 0.001 0.000 0.306 229 F C 1.386 177.167 175.800 -0.031 0.000 1.094 229 F CA -0.082 57.887 58.000 -0.052 0.000 1.254 229 F CB 1.184 40.125 39.000 -0.099 0.000 1.040 229 F HN -0.040 nan 8.300 nan 0.000 0.562 230 G N 1.918 110.774 108.800 0.094 0.000 2.258 230 G HA2 -0.326 3.635 3.960 0.001 0.000 0.274 230 G HA3 -0.326 3.635 3.960 0.001 0.000 0.274 230 G C 0.060 175.001 174.900 0.067 0.000 1.021 230 G CA 0.113 45.248 45.100 0.058 0.000 0.798 230 G HN 0.392 nan 8.290 nan 0.000 0.507 231 I N 0.059 120.646 120.570 0.028 0.000 2.354 231 I HA 0.316 4.486 4.170 0.001 0.000 0.292 231 I C 0.569 176.667 176.117 -0.032 0.000 0.989 231 I CA -0.702 60.568 61.300 -0.050 0.000 1.188 231 I CB 1.416 39.257 38.000 -0.264 0.000 1.342 231 I HN -0.065 nan 8.210 nan 0.000 0.457 232 K N 6.335 126.746 120.400 0.018 0.000 2.205 232 K HA 0.546 4.867 4.320 0.001 0.000 0.279 232 K C -0.757 175.842 176.600 -0.001 0.000 1.027 232 K CA -0.527 55.770 56.287 0.017 0.000 0.932 232 K CB 1.647 34.163 32.500 0.025 0.000 1.032 232 K HN 0.434 nan 8.250 nan 0.000 0.466 233 I N 1.376 121.896 120.570 -0.082 0.000 2.359 233 I HA 0.063 4.233 4.170 0.001 0.000 0.294 233 I C 0.030 176.013 176.117 -0.223 0.000 0.987 233 I CA -0.072 61.089 61.300 -0.231 0.000 1.225 233 I CB 1.806 39.465 38.000 -0.570 0.000 1.366 233 I HN 0.439 nan 8.210 nan 0.000 0.466 234 S N 5.729 121.307 115.700 -0.204 0.000 2.530 234 S HA 0.458 4.928 4.470 0.001 0.000 0.322 234 S C 0.025 174.512 174.600 -0.188 0.000 1.085 234 S CA -0.480 57.639 58.200 -0.135 0.000 1.096 234 S CB 0.323 63.471 63.200 -0.085 0.000 0.988 234 S HN 0.432 nan 8.310 nan 0.000 0.466 235 F N 3.093 123.097 119.950 0.089 0.000 2.660 235 F HA 0.258 4.786 4.527 0.001 0.000 0.302 235 F C 1.425 177.271 175.800 0.077 0.000 1.103 235 F CA -0.402 57.644 58.000 0.078 0.000 1.340 235 F CB -0.106 38.915 39.000 0.035 0.000 1.048 235 F HN 0.639 nan 8.300 nan 0.000 0.551 236 H N 2.760 121.909 119.070 0.131 0.000 2.928 236 H HA 0.024 4.580 4.556 0.001 0.000 0.338 236 H C -1.734 173.654 175.328 0.099 0.000 1.047 236 H CA -1.091 55.013 56.048 0.093 0.000 1.435 236 H CB 1.521 31.303 29.762 0.035 0.000 1.428 236 H HN -0.014 nan 8.280 nan 0.000 0.590 237 P HA -0.028 nan 4.420 nan 0.000 0.223 237 P C -0.238 177.178 177.300 0.193 0.000 1.151 237 P CA 1.191 64.312 63.100 0.034 0.000 0.787 237 P CB 0.413 32.074 31.700 -0.065 0.000 0.788 238 K N -0.989 119.688 120.400 0.463 0.000 2.950 238 K HA 0.260 4.580 4.320 0.001 0.000 0.199 238 K C -2.402 174.377 176.600 0.298 0.000 1.144 238 K CA -1.830 54.673 56.287 0.361 0.000 0.983 238 K CB 0.264 32.937 32.500 0.288 0.000 1.187 238 K HN -0.197 nan 8.250 nan 0.000 0.595 239 P HA -0.085 nan 4.420 nan 0.000 0.218 239 P C -0.380 176.930 177.300 0.016 0.000 1.149 239 P CA 0.647 63.781 63.100 0.057 0.000 0.817 239 P CB 0.471 32.270 31.700 0.165 0.000 0.785 240 L N -0.157 121.105 121.223 0.064 0.000 2.381 240 L HA 0.307 4.647 4.340 0.001 0.000 0.274 240 L C 0.177 177.190 176.870 0.238 0.000 0.988 240 L CA -1.010 53.889 54.840 0.097 0.000 0.824 240 L CB 2.136 44.182 42.059 -0.022 0.000 1.263 240 L HN -0.138 nan 8.230 nan 0.000 0.410 241 K N 2.472 123.001 120.400 0.216 0.000 2.319 241 K HA 0.589 4.909 4.320 0.001 0.000 0.265 241 K C 0.455 177.227 176.600 0.287 0.000 1.000 241 K CA 0.174 56.588 56.287 0.212 0.000 0.943 241 K CB 1.020 33.613 32.500 0.155 0.000 0.950 241 K HN 0.827 nan 8.250 nan 0.000 0.485 242 G N 1.727 110.645 108.800 0.195 0.000 2.358 242 G HA2 -0.197 3.764 3.960 0.001 0.000 0.198 242 G HA3 -0.197 3.764 3.960 0.001 0.000 0.198 242 G C -0.521 174.408 174.900 0.049 0.000 1.220 242 G CA -0.278 44.894 45.100 0.121 0.000 1.187 242 G HN 0.553 nan 8.290 nan 0.000 0.544 243 D N 0.193 120.524 120.400 -0.116 0.000 2.350 243 D HA 0.181 4.821 4.640 0.001 0.000 0.213 243 D C 0.568 176.800 176.300 -0.115 0.000 1.031 243 D CA -0.088 53.817 54.000 -0.158 0.000 0.861 243 D CB -0.018 40.626 40.800 -0.260 0.000 0.926 243 D HN 0.368 nan 8.370 nan 0.000 0.520 244 W N 2.167 123.518 121.300 0.084 0.000 2.295 244 W HA 0.053 4.713 4.660 0.000 0.000 0.335 244 W C 0.983 177.558 176.519 0.093 0.000 1.351 244 W CA -0.781 56.634 57.345 0.117 0.000 1.273 244 W CB -0.040 29.535 29.460 0.193 0.000 1.214 244 W HN -0.224 nan 8.180 nan 0.000 0.563 245 N N 1.772 120.659 118.700 0.312 0.000 2.345 245 N HA 0.085 4.825 4.740 0.001 0.000 0.243 245 N C 0.645 176.263 175.510 0.181 0.000 1.246 245 N CA 0.629 53.793 53.050 0.190 0.000 0.863 245 N CB 0.442 39.015 38.487 0.144 0.000 1.096 245 N HN 0.547 nan 8.380 nan 0.000 0.446 246 G N -0.594 108.292 108.800 0.143 0.000 2.535 246 G HA2 0.596 4.557 3.960 0.001 0.000 0.282 246 G HA3 0.596 4.557 3.960 0.001 0.000 0.282 246 G C -1.094 173.870 174.900 0.106 0.000 1.350 246 G CA -0.219 44.965 45.100 0.139 0.000 1.039 246 G HN 0.654 nan 8.290 nan 0.000 0.509 247 A N -1.008 121.873 122.820 0.102 0.000 2.353 247 A HA 0.796 5.116 4.320 0.001 0.000 0.299 247 A C 0.146 177.770 177.584 0.066 0.000 1.089 247 A CA 0.117 52.195 52.037 0.068 0.000 0.736 247 A CB 1.387 20.436 19.000 0.082 0.000 1.195 247 A HN 1.420 nan 8.150 nan 0.000 0.447 248 G N -0.811 108.009 108.800 0.033 0.000 2.644 248 G HA2 0.503 4.463 3.960 0.001 0.000 0.307 248 G HA3 0.503 4.463 3.960 0.001 0.000 0.307 248 G C -0.683 174.216 174.900 -0.001 0.000 1.250 248 G CA -0.320 44.816 45.100 0.060 0.000 0.996 248 G HN 1.278 nan 8.290 nan 0.000 0.489 249 C N 1.218 120.534 119.300 0.027 0.000 3.414 249 C HA 0.433 4.894 4.460 0.001 0.000 0.208 249 C C 0.341 175.352 174.990 0.034 0.000 1.422 249 C CA -0.751 58.238 59.018 -0.048 0.000 1.437 249 C CB -2.215 25.451 27.740 -0.124 0.000 1.850 249 C HN 0.770 nan 8.230 nan 0.000 0.481 250 H N 2.358 121.385 119.070 -0.072 0.000 3.237 250 H HA 0.097 4.654 4.556 0.001 0.000 0.270 250 H C 0.891 176.187 175.328 -0.054 0.000 0.900 250 H CA 0.453 56.477 56.048 -0.039 0.000 1.415 250 H CB 0.654 30.418 29.762 0.003 0.000 1.484 250 H HN 0.782 nan 8.280 nan 0.000 0.540 251 A N 5.580 128.424 122.820 0.041 0.000 2.310 251 A HA 0.099 4.420 4.320 0.001 0.000 0.300 251 A C 0.234 177.863 177.584 0.074 0.000 1.269 251 A CA -0.843 51.210 52.037 0.027 0.000 0.909 251 A CB 0.135 19.118 19.000 -0.028 0.000 1.144 251 A HN 0.724 nan 8.150 nan 0.000 0.540 252 N N 1.562 120.295 118.700 0.055 0.000 2.472 252 N HA 0.451 5.192 4.740 0.001 0.000 0.277 252 N C -0.741 174.734 175.510 -0.059 0.000 1.081 252 N CA 0.007 53.051 53.050 -0.011 0.000 0.973 252 N CB 1.856 40.277 38.487 -0.110 0.000 1.105 252 N HN 0.334 nan 8.380 nan 0.000 0.470 253 V N 0.611 120.321 119.914 -0.340 0.000 2.823 253 V HA 0.686 4.806 4.120 0.001 0.000 0.312 253 V C -0.156 175.708 176.094 -0.384 0.000 1.072 253 V CA -0.765 61.270 62.300 -0.441 0.000 0.937 253 V CB 1.886 33.325 31.823 -0.640 0.000 1.013 253 V HN 0.850 nan 8.190 nan 0.000 0.430 254 S N 1.422 117.004 115.700 -0.197 0.000 2.542 254 S HA 0.711 5.181 4.470 0.001 0.000 0.276 254 S C -0.692 173.821 174.600 -0.145 0.000 1.148 254 S CA -0.214 57.952 58.200 -0.056 0.000 0.886 254 S CB 2.014 65.237 63.200 0.039 0.000 1.109 254 S HN 1.167 nan 8.310 nan 0.000 0.458 255 T N -0.121 114.374 114.554 -0.099 0.000 2.948 255 T HA 0.517 4.868 4.350 0.001 0.000 0.285 255 T C 1.036 175.580 174.700 -0.261 0.000 1.019 255 T CA -0.859 61.134 62.100 -0.178 0.000 1.013 255 T CB 1.580 70.396 68.868 -0.085 0.000 1.117 255 T HN 0.789 nan 8.240 nan 0.000 0.533 256 K N 0.618 120.834 120.400 -0.307 0.000 2.059 256 K HA -0.239 4.082 4.320 0.001 0.000 0.212 256 K C 1.996 178.455 176.600 -0.235 0.000 1.050 256 K CA 2.256 58.353 56.287 -0.317 0.000 0.927 256 K CB -0.266 32.086 32.500 -0.247 0.000 0.714 256 K HN 0.807 nan 8.250 nan 0.000 0.447 257 E N 0.321 120.372 120.200 -0.248 0.000 2.058 257 E HA -0.238 4.113 4.350 0.001 0.000 0.194 257 E C 2.065 178.606 176.600 -0.098 0.000 0.997 257 E CA 1.784 57.997 56.400 -0.311 0.000 0.801 257 E CB -0.300 28.948 29.700 -0.753 0.000 0.746 257 E HN 0.392 nan 8.360 nan 0.000 0.450 258 M N 0.520 120.113 119.600 -0.012 0.000 2.279 258 M HA -0.091 4.389 4.480 0.001 0.000 0.264 258 M C 2.106 178.492 176.300 0.144 0.000 1.062 258 M CA 1.345 56.730 55.300 0.143 0.000 1.099 258 M CB -0.233 32.469 32.600 0.170 0.000 1.394 258 M HN 0.028 nan 8.290 nan 0.000 0.426 259 R N -0.073 120.445 120.500 0.030 0.000 2.240 259 R HA 0.080 4.420 4.340 0.001 0.000 0.203 259 R C 0.399 176.715 176.300 0.027 0.000 1.011 259 R CA 0.383 56.523 56.100 0.067 0.000 1.007 259 R CB 0.054 30.280 30.300 -0.125 0.000 0.911 259 R HN 0.487 nan 8.270 nan 0.000 0.468 260 Q N 0.768 120.525 119.800 -0.073 0.000 2.227 260 Q HA 0.253 4.594 4.340 0.001 0.000 0.245 260 Q C -2.440 173.434 176.000 -0.209 0.000 0.926 260 Q CA -2.423 53.262 55.803 -0.197 0.000 0.895 260 Q CB 0.945 29.600 28.738 -0.138 0.000 1.230 260 Q HN -0.140 nan 8.270 nan 0.000 0.450 261 P HA -0.112 nan 4.420 nan 0.000 0.264 261 P C 0.256 177.560 177.300 0.005 0.000 1.173 261 P CA 1.296 64.239 63.100 -0.262 0.000 0.761 261 P CB 0.279 31.840 31.700 -0.230 0.000 0.794 262 G N 1.830 110.694 108.800 0.106 0.000 2.147 262 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 262 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 262 G C 1.122 176.115 174.900 0.156 0.000 1.005 262 G CA 0.179 45.342 45.100 0.105 0.000 0.713 262 G HN 0.773 nan 8.290 nan 0.000 0.515 263 G N -0.313 108.622 108.800 0.225 0.000 2.394 263 G HA2 0.049 4.010 3.960 0.001 0.000 0.215 263 G HA3 0.049 4.010 3.960 0.001 0.000 0.215 263 G C 1.611 176.631 174.900 0.199 0.000 1.165 263 G CA 1.990 47.261 45.100 0.285 0.000 0.784 263 G HN 0.755 nan 8.290 nan 0.000 0.535 264 T N 0.644 115.272 114.554 0.123 0.000 2.996 264 T HA -0.085 4.265 4.350 0.001 0.000 0.271 264 T C 2.013 176.713 174.700 0.001 0.000 1.126 264 T CA 1.342 63.479 62.100 0.062 0.000 1.103 264 T CB -0.059 68.825 68.868 0.027 0.000 0.870 264 T HN 0.460 nan 8.240 nan 0.000 0.528 265 K N 0.688 121.051 120.400 -0.062 0.000 1.969 265 K HA -0.175 4.145 4.320 0.001 0.000 0.216 265 K C 1.803 178.258 176.600 -0.241 0.000 1.048 265 K CA 1.721 57.864 56.287 -0.240 0.000 0.948 265 K CB -0.333 31.874 32.500 -0.489 0.000 0.726 265 K HN 0.374 nan 8.250 nan 0.000 0.442 266 Y N 0.955 121.272 120.300 0.028 0.000 2.293 266 Y HA -0.086 4.465 4.550 0.001 0.000 0.291 266 Y C 2.159 178.083 175.900 0.039 0.000 1.137 266 Y CA 0.837 58.955 58.100 0.030 0.000 1.202 266 Y CB -0.267 38.217 38.460 0.039 0.000 0.990 266 Y HN 0.091 nan 8.280 nan 0.000 0.537 267 I N 0.250 120.935 120.570 0.191 0.000 2.127 267 I HA -0.322 3.849 4.170 0.001 0.000 0.241 267 I C 2.181 178.284 176.117 -0.024 0.000 1.075 267 I CA 1.715 63.096 61.300 0.135 0.000 1.334 267 I CB -0.374 37.722 38.000 0.160 0.000 1.040 267 I HN 0.268 nan 8.210 nan 0.000 0.405 268 E N 0.289 120.473 120.200 -0.027 0.000 2.077 268 E HA -0.266 4.085 4.350 0.001 0.000 0.193 268 E C 2.252 178.809 176.600 -0.072 0.000 0.989 268 E CA 1.127 57.489 56.400 -0.063 0.000 0.800 268 E CB -0.040 29.627 29.700 -0.056 0.000 0.746 268 E HN 0.516 nan 8.360 nan 0.000 0.452 269 Q N 0.009 119.781 119.800 -0.047 0.000 2.061 269 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 269 Q C 2.308 178.283 176.000 -0.041 0.000 0.984 269 Q CA 1.387 57.171 55.803 -0.032 0.000 0.846 269 Q CB -0.222 28.526 28.738 0.017 0.000 0.902 269 Q HN 0.258 nan 8.270 nan 0.000 0.421 270 A N 1.106 123.904 122.820 -0.037 0.000 1.877 270 A HA -0.188 4.132 4.320 0.001 0.000 0.216 270 A C 2.064 179.531 177.584 -0.194 0.000 1.186 270 A CA 1.270 53.263 52.037 -0.074 0.000 0.620 270 A CB -0.740 18.243 19.000 -0.029 0.000 0.822 270 A HN 0.317 nan 8.150 nan 0.000 0.443 271 I N -0.679 119.718 120.570 -0.288 0.000 2.264 271 I HA -0.275 3.895 4.170 0.001 0.000 0.248 271 I C 2.575 178.620 176.117 -0.120 0.000 1.111 271 I CA 1.806 62.969 61.300 -0.228 0.000 1.382 271 I CB -0.270 37.622 38.000 -0.180 0.000 1.060 271 I HN 0.524 nan 8.210 nan 0.000 0.418 272 E N 1.216 121.341 120.200 -0.125 0.000 2.046 272 E HA -0.201 4.149 4.350 0.001 0.000 0.190 272 E C 2.152 178.639 176.600 -0.188 0.000 0.982 272 E CA 0.918 57.232 56.400 -0.144 0.000 0.800 272 E CB 0.168 29.807 29.700 -0.101 0.000 0.756 272 E HN 0.420 nan 8.360 nan 0.000 0.449 273 K N 0.462 120.779 120.400 -0.138 0.000 2.063 273 K HA -0.167 4.153 4.320 0.001 0.000 0.208 273 K C 2.316 178.792 176.600 -0.207 0.000 1.048 273 K CA 1.123 57.331 56.287 -0.132 0.000 0.928 273 K CB -0.277 32.184 32.500 -0.066 0.000 0.713 273 K HN 0.206 nan 8.250 nan 0.000 0.442 274 L N 1.658 122.753 121.223 -0.213 0.000 2.079 274 L HA -0.212 4.129 4.340 0.001 0.000 0.210 274 L C 2.782 179.311 176.870 -0.567 0.000 1.081 274 L CA 1.535 56.209 54.840 -0.277 0.000 0.752 274 L CB -0.652 41.382 42.059 -0.042 0.000 0.896 274 L HN 0.326 nan 8.230 nan 0.000 0.433 275 S N -0.668 114.524 115.700 -0.848 0.000 2.423 275 S HA -0.195 4.275 4.470 0.001 0.000 0.231 275 S C 1.906 176.082 174.600 -0.707 0.000 1.014 275 S CA 0.973 58.308 58.200 -1.442 0.000 0.965 275 S CB -0.147 62.446 63.200 -1.012 0.000 0.785 275 S HN 0.271 nan 8.310 nan 0.000 0.495 276 K N 0.659 120.804 120.400 -0.425 0.000 2.365 276 K HA 0.261 4.581 4.320 0.001 0.000 0.197 276 K C 1.588 178.060 176.600 -0.212 0.000 1.042 276 K CA 0.471 56.603 56.287 -0.259 0.000 0.987 276 K CB 0.087 32.479 32.500 -0.180 0.000 0.779 276 K HN 0.285 nan 8.250 nan 0.000 0.484 277 R N -0.900 119.439 120.500 -0.268 0.000 2.700 277 R HA 0.097 4.438 4.340 0.001 0.000 0.377 277 R C 0.598 176.751 176.300 -0.244 0.000 1.130 277 R CA -0.034 55.933 56.100 -0.221 0.000 1.055 277 R CB 0.083 30.257 30.300 -0.209 0.000 1.387 277 R HN 0.236 nan 8.270 nan 0.000 0.580 278 H N 0.609 119.519 119.070 -0.266 0.000 2.352 278 H HA -0.106 4.450 4.556 0.001 0.000 0.299 278 H C 1.910 177.197 175.328 -0.069 0.000 1.097 278 H CA 2.356 58.342 56.048 -0.105 0.000 1.311 278 H CB 0.325 30.116 29.762 0.049 0.000 1.377 278 H HN 0.306 nan 8.280 nan 0.000 0.504 279 A N 0.383 123.186 122.820 -0.029 0.000 1.898 279 A HA -0.150 4.170 4.320 0.001 0.000 0.216 279 A C 2.237 179.742 177.584 -0.131 0.000 1.181 279 A CA 1.754 53.748 52.037 -0.073 0.000 0.620 279 A CB -0.397 18.601 19.000 -0.004 0.000 0.819 279 A HN 0.586 nan 8.150 nan 0.000 0.442 280 E N -0.648 119.492 120.200 -0.101 0.000 2.110 280 E HA -0.141 4.210 4.350 0.001 0.000 0.193 280 E C 1.872 178.408 176.600 -0.107 0.000 0.988 280 E CA 1.349 57.694 56.400 -0.092 0.000 0.804 280 E CB -0.347 29.332 29.700 -0.035 0.000 0.745 280 E HN 0.804 nan 8.360 nan 0.000 0.458 281 H N -0.208 118.651 119.070 -0.353 0.000 2.276 281 H HA -0.062 4.495 4.556 0.001 0.000 0.301 281 H C 2.021 176.887 175.328 -0.770 0.000 1.073 281 H CA 0.957 56.632 56.048 -0.621 0.000 1.311 281 H CB 0.051 29.335 29.762 -0.795 0.000 1.379 281 H HN 0.092 nan 8.280 nan 0.000 0.494 282 I N 1.467 121.720 120.570 -0.528 0.000 2.181 282 I HA -0.337 3.833 4.170 0.001 0.000 0.247 282 I C 2.459 178.513 176.117 -0.105 0.000 1.081 282 I CA 1.476 62.594 61.300 -0.304 0.000 1.340 282 I CB -0.783 37.036 38.000 -0.302 0.000 1.036 282 I HN 0.260 nan 8.210 nan 0.000 0.417 283 K N 0.592 120.906 120.400 -0.144 0.000 2.103 283 K HA -0.151 4.170 4.320 0.001 0.000 0.207 283 K C 1.833 178.393 176.600 -0.066 0.000 1.048 283 K CA 0.919 57.135 56.287 -0.118 0.000 0.930 283 K CB 0.148 32.513 32.500 -0.226 0.000 0.716 283 K HN 0.226 nan 8.250 nan 0.000 0.444 284 L N -0.905 120.280 121.223 -0.064 0.000 2.077 284 L HA -0.057 4.283 4.340 0.001 0.000 0.225 284 L C 1.059 178.121 176.870 0.320 0.000 1.117 284 L CA 0.876 55.829 54.840 0.189 0.000 2.064 284 L CB -1.079 41.079 42.059 0.166 0.000 1.738 284 L HN 0.290 nan 8.230 nan 0.000 0.927 285 Y N 0.437 120.766 120.300 0.049 0.000 4.808 285 Y HA -0.286 4.264 4.550 0.001 0.000 0.212 285 Y C 0.890 176.820 175.900 0.051 0.000 1.003 285 Y CA 0.389 58.513 58.100 0.039 0.000 1.871 285 Y CB -1.395 37.081 38.460 0.027 0.000 1.610 285 Y HN 0.704 nan 8.280 nan 0.000 0.556 286 G N -0.165 108.754 108.800 0.199 0.000 2.885 286 G HA2 0.128 4.089 3.960 0.001 0.000 0.685 286 G HA3 0.128 4.089 3.960 0.001 0.000 0.685 286 G C -0.380 174.582 174.900 0.104 0.000 1.216 286 G CA -0.587 44.585 45.100 0.119 0.000 0.790 286 G HN 0.795 nan 8.290 nan 0.000 0.631 287 S N 0.657 116.402 115.700 0.075 0.000 2.603 287 S HA 0.514 4.984 4.470 0.001 0.000 0.268 287 S C 0.675 175.272 174.600 -0.005 0.000 1.317 287 S CA 0.387 58.621 58.200 0.057 0.000 1.012 287 S CB 1.217 64.455 63.200 0.064 0.000 0.926 287 S HN 2.032 nan 8.310 nan 0.000 0.539 288 D N -0.437 119.976 120.400 0.021 0.000 2.764 288 D HA -0.225 4.415 4.640 0.001 0.000 0.225 288 D C 0.346 176.648 176.300 0.004 0.000 1.190 288 D CA 0.879 54.891 54.000 0.020 0.000 0.612 288 D CB -1.697 39.127 40.800 0.040 0.000 1.024 288 D HN 0.544 nan 8.370 nan 0.000 0.411 289 N N 0.754 119.474 118.700 0.033 0.000 2.459 289 N HA -0.114 4.626 4.740 0.001 0.000 0.181 289 N C 1.048 176.603 175.510 0.076 0.000 1.046 289 N CA 1.284 54.367 53.050 0.056 0.000 0.904 289 N CB -0.025 38.514 38.487 0.087 0.000 0.964 289 N HN 0.542 nan 8.380 nan 0.000 0.444 290 D N 0.004 120.450 120.400 0.075 0.000 2.221 290 D HA -0.214 4.427 4.640 0.001 0.000 0.204 290 D C 1.411 177.762 176.300 0.086 0.000 0.982 290 D CA 1.105 55.153 54.000 0.080 0.000 0.857 290 D CB -0.699 40.146 40.800 0.076 0.000 0.934 290 D HN 0.493 nan 8.370 nan 0.000 0.475 291 M N -1.246 118.411 119.600 0.095 0.000 2.568 291 M HA 0.276 4.757 4.480 0.001 0.000 0.226 291 M C 0.902 177.270 176.300 0.114 0.000 1.148 291 M CA -0.090 55.277 55.300 0.113 0.000 1.007 291 M CB -0.029 32.660 32.600 0.149 0.000 1.651 291 M HN -0.102 nan 8.290 nan 0.000 0.488 302 M N 2.625 122.303 119.600 0.130 0.000 2.319 302 M HA 0.007 4.488 4.480 0.001 0.000 0.265 302 M C 1.873 178.341 176.300 0.279 0.000 1.068 302 M CA 2.026 57.435 55.300 0.181 0.000 1.118 302 M CB -1.292 31.381 32.600 0.121 0.000 1.395 302 M HN 0.915 nan 8.290 nan 0.000 0.435 303 T N -2.906 111.759 114.554 0.184 0.000 3.000 303 T HA 0.407 4.757 4.350 0.001 0.000 0.248 303 T C 0.798 175.510 174.700 0.021 0.000 1.034 303 T CA 0.086 62.277 62.100 0.153 0.000 1.060 303 T CB 0.023 68.940 68.868 0.081 0.000 0.983 303 T HN 0.201 nan 8.240 nan 0.000 0.482 304 A N 1.390 124.189 122.820 -0.035 0.000 2.331 304 A HA 0.656 4.976 4.320 0.001 0.000 0.283 304 A C -0.936 176.449 177.584 -0.331 0.000 1.142 304 A CA -0.696 51.260 52.037 -0.135 0.000 0.812 304 A CB 0.097 19.061 19.000 -0.059 0.000 1.074 304 A HN 0.535 nan 8.150 nan 0.000 0.497 305 F N 2.933 122.584 119.950 -0.499 0.000 2.444 305 F HA 0.587 5.115 4.527 0.001 0.000 0.342 305 F C 0.390 176.081 175.800 -0.180 0.000 1.121 305 F CA 0.175 57.920 58.000 -0.425 0.000 0.997 305 F CB 1.576 40.298 39.000 -0.462 0.000 1.130 305 F HN 0.702 nan 8.300 nan 0.000 0.454 306 S N 3.525 118.963 115.700 -0.436 0.000 2.618 306 S HA 0.894 5.365 4.470 0.001 0.000 0.277 306 S C -1.044 173.347 174.600 -0.347 0.000 1.138 306 S CA -0.312 57.769 58.200 -0.199 0.000 0.844 306 S CB 1.675 64.802 63.200 -0.120 0.000 1.127 306 S HN 1.015 nan 8.310 nan 0.000 0.474 307 S N -0.256 115.377 115.700 -0.111 0.000 2.570 307 S HA 0.976 5.446 4.470 0.001 0.000 0.270 307 S C -0.254 174.323 174.600 -0.038 0.000 1.149 307 S CA -0.385 57.761 58.200 -0.090 0.000 0.837 307 S CB 1.088 64.286 63.200 -0.003 0.000 1.124 307 S HN 2.221 nan 8.310 nan 0.000 0.465 308 G N 0.181 108.960 108.800 -0.034 0.000 2.387 308 G HA2 0.483 4.444 3.960 0.001 0.000 0.294 308 G HA3 0.483 4.444 3.960 0.001 0.000 0.294 308 G C -1.378 173.511 174.900 -0.018 0.000 1.509 308 G CA -0.457 44.629 45.100 -0.023 0.000 0.806 308 G HN 1.061 nan 8.290 nan 0.000 0.546 309 V N 1.104 121.008 119.914 -0.017 0.000 2.963 309 V HA 0.419 4.539 4.120 0.001 0.000 0.306 309 V C 1.548 177.633 176.094 -0.014 0.000 1.077 309 V CA 0.861 63.151 62.300 -0.017 0.000 1.124 309 V CB 1.101 32.911 31.823 -0.021 0.000 0.987 309 V HN 2.534 nan 8.190 nan 0.000 0.487 310 A N 3.702 126.516 122.820 -0.011 0.000 1.999 310 A HA -0.203 4.117 4.320 0.001 0.000 0.261 310 A C 0.355 177.936 177.584 -0.005 0.000 1.316 310 A CA 1.000 53.035 52.037 -0.003 0.000 0.752 310 A CB -1.388 17.609 19.000 -0.005 0.000 1.166 310 A HN 0.852 nan 8.150 nan 0.000 0.311 311 N N -0.012 118.686 118.700 -0.003 0.000 2.653 311 N HA 0.252 4.992 4.740 0.001 0.000 0.261 311 N C 0.600 176.104 175.510 -0.010 0.000 1.216 311 N CA -0.548 52.495 53.050 -0.012 0.000 0.784 311 N CB 0.787 39.260 38.487 -0.023 0.000 1.327 311 N HN 0.503 nan 8.380 nan 0.000 0.539 312 R N 0.163 120.662 120.500 -0.000 0.000 2.346 312 R HA 0.115 4.455 4.340 0.001 0.000 0.199 312 R C 1.350 177.648 176.300 -0.004 0.000 1.015 312 R CA 0.655 56.761 56.100 0.010 0.000 1.058 312 R CB 0.296 30.611 30.300 0.025 0.000 0.921 312 R HN 0.373 nan 8.270 nan 0.000 0.475 313 G N 0.022 108.810 108.800 -0.019 0.000 2.833 313 G HA2 -0.051 3.909 3.960 0.001 0.000 0.210 313 G HA3 -0.051 3.909 3.960 0.001 0.000 0.210 313 G C 0.423 175.294 174.900 -0.048 0.000 1.139 313 G CA -0.199 44.886 45.100 -0.025 0.000 0.771 313 G HN 0.227 nan 8.290 nan 0.000 0.535 314 S N 0.260 115.920 115.700 -0.067 0.000 2.655 314 S HA 0.410 4.880 4.470 0.001 0.000 0.265 314 S C 1.293 175.799 174.600 -0.156 0.000 1.240 314 S CA -0.044 58.085 58.200 -0.118 0.000 0.986 314 S CB 1.724 64.853 63.200 -0.119 0.000 0.985 314 S HN 0.004 nan 8.310 nan 0.000 0.562 315 S N -0.056 115.474 115.700 -0.283 0.000 2.371 315 S HA 0.141 4.611 4.470 0.001 0.000 0.224 315 S C 0.654 175.117 174.600 -0.228 0.000 1.029 315 S CA 0.676 58.688 58.200 -0.314 0.000 0.978 315 S CB -0.296 62.494 63.200 -0.683 0.000 0.833 315 S HN 0.563 nan 8.310 nan 0.000 0.466 316 I N 1.316 121.727 120.570 -0.265 0.000 2.509 316 I HA 0.457 4.627 4.170 0.001 0.000 0.293 316 I C -0.109 175.997 176.117 -0.019 0.000 1.020 316 I CA -0.460 60.813 61.300 -0.045 0.000 1.088 316 I CB 1.732 39.738 38.000 0.009 0.000 1.267 316 I HN 0.093 nan 8.210 nan 0.000 0.430 317 R N 6.629 127.164 120.500 0.058 0.000 2.480 317 R HA 0.649 4.990 4.340 0.001 0.000 0.306 317 R C -1.461 174.886 176.300 0.078 0.000 0.958 317 R CA -0.564 55.559 56.100 0.040 0.000 0.861 317 R CB 1.685 32.001 30.300 0.026 0.000 1.171 317 R HN 0.596 nan 8.270 nan 0.000 0.445 318 I N 6.425 127.014 120.570 0.032 0.000 2.304 318 I HA 0.295 4.466 4.170 0.001 0.000 0.291 318 I C -2.030 174.059 176.117 -0.046 0.000 1.018 318 I CA -2.577 58.723 61.300 -0.001 0.000 1.260 318 I CB 1.679 39.673 38.000 -0.010 0.000 1.390 318 I HN 0.402 nan 8.210 nan 0.000 0.475 319 P HA 0.029 nan 4.420 nan 0.000 0.264 319 P C 0.675 177.925 177.300 -0.084 0.000 1.193 319 P CA -0.026 63.022 63.100 -0.088 0.000 0.763 319 P CB 0.556 32.148 31.700 -0.179 0.000 0.810 320 R N 2.453 122.929 120.500 -0.041 0.000 2.103 320 R HA -0.179 4.161 4.340 0.001 0.000 0.242 320 R C 1.762 178.027 176.300 -0.057 0.000 1.142 320 R CA 2.425 58.501 56.100 -0.039 0.000 0.960 320 R CB -0.558 29.731 30.300 -0.018 0.000 0.858 320 R HN 0.494 nan 8.270 nan 0.000 0.439 321 S N 0.120 115.786 115.700 -0.056 0.000 2.368 321 S HA -0.180 4.291 4.470 0.001 0.000 0.226 321 S C 2.076 176.597 174.600 -0.132 0.000 1.044 321 S CA 1.722 59.881 58.200 -0.069 0.000 1.062 321 S CB -0.669 62.510 63.200 -0.035 0.000 0.931 321 S HN 0.154 nan 8.310 nan 0.000 0.440 322 V N 2.447 122.248 119.914 -0.188 0.000 2.255 322 V HA -0.261 3.860 4.120 0.001 0.000 0.247 322 V C 2.833 178.823 176.094 -0.173 0.000 1.051 322 V CA 1.843 63.995 62.300 -0.247 0.000 1.018 322 V CB -1.461 30.165 31.823 -0.328 0.000 0.641 322 V HN 0.594 nan 8.190 nan 0.000 0.445 323 A N 0.203 122.952 122.820 -0.117 0.000 1.873 323 A HA -0.312 4.009 4.320 0.001 0.000 0.218 323 A C 2.477 180.024 177.584 -0.061 0.000 1.193 323 A CA 3.302 55.297 52.037 -0.070 0.000 0.629 323 A CB -0.980 17.990 19.000 -0.051 0.000 0.826 323 A HN 0.556 nan 8.150 nan 0.000 0.447 324 K N -0.247 120.115 120.400 -0.063 0.000 2.152 324 K HA -0.142 4.178 4.320 0.001 0.000 0.206 324 K C 1.711 178.279 176.600 -0.052 0.000 1.048 324 K CA 1.924 58.184 56.287 -0.046 0.000 0.933 324 K CB -0.682 31.796 32.500 -0.038 0.000 0.721 324 K HN 0.766 nan 8.250 nan 0.000 0.447 325 E N -2.082 118.048 120.200 -0.116 0.000 2.452 325 E HA 0.189 4.540 4.350 0.001 0.000 0.197 325 E C 1.071 177.622 176.600 -0.082 0.000 1.022 325 E CA 0.300 56.607 56.400 -0.155 0.000 0.890 325 E CB 0.426 29.899 29.700 -0.378 0.000 0.918 325 E HN 0.669 nan 8.360 nan 0.000 0.496 326 G N 1.241 110.012 108.800 -0.049 0.000 2.179 326 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 326 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 326 G C -0.158 174.876 174.900 0.223 0.000 0.977 326 G CA 0.943 46.101 45.100 0.097 0.000 0.641 326 G HN 0.332 nan 8.290 nan 0.000 0.533 327 Y N -3.543 116.773 120.300 0.026 0.000 2.677 327 Y HA 0.725 5.276 4.550 0.001 0.000 0.334 327 Y C 0.666 176.587 175.900 0.036 0.000 1.196 327 Y CA -0.530 57.596 58.100 0.043 0.000 1.059 327 Y CB 0.813 39.303 38.460 0.049 0.000 1.315 327 Y HN 1.518 nan 8.280 nan 0.000 0.455 328 G N 0.677 109.575 108.800 0.163 0.000 2.272 328 G HA2 0.291 4.251 3.960 0.001 0.000 0.068 328 G HA3 0.291 4.251 3.960 0.001 0.000 0.068 328 G C -1.695 173.327 174.900 0.203 0.000 1.073 328 G CA 0.036 45.204 45.100 0.113 0.000 1.154 328 G HN 1.556 nan 8.290 nan 0.000 0.429 329 Y N -0.642 119.715 120.300 0.095 0.000 2.689 329 Y HA 0.835 5.386 4.550 0.001 0.000 0.333 329 Y C -0.706 175.287 175.900 0.156 0.000 1.190 329 Y CA -1.927 56.219 58.100 0.076 0.000 1.063 329 Y CB 0.884 39.342 38.460 -0.003 0.000 1.294 329 Y HN 1.158 nan 8.280 nan 0.000 0.466 330 F N -0.735 119.362 119.950 0.245 0.000 2.579 330 F HA 0.740 5.267 4.527 0.001 0.000 0.324 330 F C -0.701 175.282 175.800 0.306 0.000 1.058 330 F CA -1.333 56.762 58.000 0.159 0.000 0.944 330 F CB 2.080 41.149 39.000 0.116 0.000 1.245 330 F HN 0.684 nan 8.300 nan 0.000 0.477 331 E N 1.696 122.124 120.200 0.381 0.000 2.114 331 E HA 0.115 4.465 4.350 0.001 0.000 0.266 331 E C -1.578 175.171 176.600 0.248 0.000 0.896 331 E CA -0.699 55.856 56.400 0.258 0.000 0.750 331 E CB 0.754 30.582 29.700 0.213 0.000 1.121 331 E HN 0.681 nan 8.360 nan 0.000 0.413 332 D N 4.313 124.862 120.400 0.248 0.000 2.339 332 D HA 0.068 4.708 4.640 0.001 0.000 0.241 332 D C 0.346 176.649 176.300 0.005 0.000 1.183 332 D CA -0.114 54.025 54.000 0.231 0.000 0.859 332 D CB 0.644 41.675 40.800 0.384 0.000 1.067 332 D HN 0.505 nan 8.370 nan 0.000 0.484 333 R N 3.212 123.634 120.500 -0.129 0.000 2.334 333 R HA 0.174 4.515 4.340 0.001 0.000 0.220 333 R C 1.448 177.652 176.300 -0.159 0.000 0.917 333 R CA -0.136 55.681 56.100 -0.472 0.000 1.073 333 R CB 0.570 30.534 30.300 -0.560 0.000 1.056 333 R HN 0.296 nan 8.270 nan 0.000 0.506 334 R N 1.013 121.542 120.500 0.047 0.000 2.093 334 R HA 0.052 4.392 4.340 0.001 0.000 0.224 334 R C -1.581 174.813 176.300 0.157 0.000 1.101 334 R CA 0.185 56.405 56.100 0.200 0.000 0.979 334 R CB -1.176 29.390 30.300 0.444 0.000 0.877 334 R HN 0.145 nan 8.270 nan 0.000 0.441 335 P HA 0.036 nan 4.420 nan 0.000 0.268 335 P C -0.883 176.375 177.300 -0.069 0.000 1.205 335 P CA 0.259 63.153 63.100 -0.344 0.000 0.771 335 P CB 1.064 32.372 31.700 -0.654 0.000 0.858 336 A N 2.271 125.077 122.820 -0.024 0.000 2.271 336 A HA 0.290 4.611 4.320 0.001 0.000 0.288 336 A C 1.947 179.527 177.584 -0.006 0.000 1.094 336 A CA 0.179 52.227 52.037 0.019 0.000 0.828 336 A CB -0.140 18.879 19.000 0.031 0.000 1.091 336 A HN 0.494 nan 8.150 nan 0.000 0.493 337 S N 0.456 116.178 115.700 0.037 0.000 2.387 337 S HA -0.207 4.263 4.470 0.001 0.000 0.230 337 S C 1.395 176.033 174.600 0.063 0.000 1.035 337 S CA 2.058 60.306 58.200 0.081 0.000 1.014 337 S CB -0.663 62.635 63.200 0.163 0.000 0.836 337 S HN 0.917 nan 8.310 nan 0.000 0.466 338 N N 0.851 119.574 118.700 0.037 0.000 2.370 338 N HA 0.075 4.815 4.740 0.001 0.000 0.198 338 N C 0.130 175.596 175.510 -0.074 0.000 1.156 338 N CA -0.242 52.804 53.050 -0.007 0.000 0.839 338 N CB -0.758 37.753 38.487 0.040 0.000 0.989 338 N HN 0.348 nan 8.380 nan 0.000 0.468 339 I N 1.431 121.936 120.570 -0.108 0.000 2.836 339 I HA 0.048 4.218 4.170 0.001 0.000 0.285 339 I C -0.018 176.003 176.117 -0.161 0.000 1.174 339 I CA -0.997 60.246 61.300 -0.096 0.000 1.405 339 I CB 0.429 38.341 38.000 -0.147 0.000 1.385 339 I HN 0.087 nan 8.210 nan 0.000 0.594 340 D N 8.887 129.287 120.400 -0.000 0.000 2.365 340 D HA 0.216 4.856 4.640 0.001 0.000 0.237 340 D C -1.730 174.555 176.300 -0.025 0.000 1.190 340 D CA -2.146 51.899 54.000 0.074 0.000 0.867 340 D CB 1.334 42.372 40.800 0.397 0.000 1.050 340 D HN 0.294 nan 8.370 nan 0.000 0.491 341 P HA -0.223 nan 4.420 nan 0.000 0.216 341 P C 1.001 178.243 177.300 -0.097 0.000 1.150 341 P CA 1.139 64.050 63.100 -0.314 0.000 0.843 341 P CB 0.087 31.459 31.700 -0.548 0.000 0.787 342 Y N -0.040 120.372 120.300 0.187 0.000 2.128 342 Y HA -0.140 4.410 4.550 0.001 0.000 0.284 342 Y C 2.789 178.800 175.900 0.186 0.000 1.154 342 Y CA 0.728 58.978 58.100 0.251 0.000 1.149 342 Y CB -1.668 37.000 38.460 0.346 0.000 0.976 342 Y HN -0.148 nan 8.280 nan 0.000 0.505 343 L N -1.491 119.938 121.223 0.344 0.000 2.027 343 L HA -0.188 4.153 4.340 0.001 0.000 0.206 343 L C 2.348 179.287 176.870 0.115 0.000 1.074 343 L CA 0.914 55.890 54.840 0.227 0.000 0.745 343 L CB -0.831 41.399 42.059 0.286 0.000 0.898 343 L HN 0.080 nan 8.230 nan 0.000 0.433 344 V N 0.130 120.078 119.914 0.057 0.000 2.237 344 V HA -0.288 3.832 4.120 0.001 0.000 0.245 344 V C 2.775 178.826 176.094 -0.072 0.000 1.046 344 V CA 2.492 64.781 62.300 -0.018 0.000 1.007 344 V CB -0.765 30.946 31.823 -0.186 0.000 0.638 344 V HN 0.674 nan 8.190 nan 0.000 0.445 345 T N -1.819 112.622 114.554 -0.190 0.000 2.867 345 T HA -0.067 4.284 4.350 0.001 0.000 0.268 345 T C 1.912 176.654 174.700 0.069 0.000 1.057 345 T CA 1.411 63.265 62.100 -0.410 0.000 1.136 345 T CB -0.774 67.622 68.868 -0.786 0.000 0.874 345 T HN 0.478 nan 8.240 nan 0.000 0.466 346 G N 1.511 110.354 108.800 0.073 0.000 2.484 346 G HA2 -0.096 3.865 3.960 0.001 0.000 0.215 346 G HA3 -0.096 3.865 3.960 0.001 0.000 0.215 346 G C 1.472 176.324 174.900 -0.079 0.000 1.219 346 G CA 0.693 45.738 45.100 -0.093 0.000 0.791 346 G HN 0.528 nan 8.290 nan 0.000 0.550 347 I N 0.175 120.717 120.570 -0.047 0.000 2.454 347 I HA -0.105 4.066 4.170 0.001 0.000 0.254 347 I C 2.630 178.746 176.117 -0.001 0.000 1.156 347 I CA 1.210 62.462 61.300 -0.081 0.000 1.433 347 I CB 0.037 37.904 38.000 -0.222 0.000 1.082 347 I HN 0.296 nan 8.210 nan 0.000 0.432 348 M N -0.004 119.647 119.600 0.086 0.000 2.086 348 M HA -0.260 4.220 4.480 0.001 0.000 0.261 348 M C 2.519 179.016 176.300 0.329 0.000 1.067 348 M CA 2.063 57.561 55.300 0.331 0.000 1.116 348 M CB -0.712 32.160 32.600 0.453 0.000 1.348 348 M HN 0.448 nan 8.290 nan 0.000 0.407 349 C N 0.595 120.067 119.300 0.286 0.000 2.432 349 C HA -0.179 4.281 4.460 0.001 0.000 0.277 349 C C 2.665 177.650 174.990 -0.008 0.000 1.249 349 C CA 1.850 60.967 59.018 0.164 0.000 1.725 349 C CB -1.290 26.518 27.740 0.114 0.000 2.028 349 C HN 0.800 nan 8.230 nan 0.000 0.477 350 E N 0.078 120.278 120.200 -0.000 0.000 2.086 350 E HA -0.304 4.047 4.350 0.001 0.000 0.200 350 E C 1.991 178.614 176.600 0.039 0.000 1.012 350 E CA 2.595 59.001 56.400 0.011 0.000 0.812 350 E CB -0.385 29.326 29.700 0.017 0.000 0.743 350 E HN 0.798 nan 8.360 nan 0.000 0.453 351 T N -2.316 112.307 114.554 0.115 0.000 3.051 351 T HA 0.087 4.438 4.350 0.001 0.000 0.255 351 T C 1.807 176.555 174.700 0.081 0.000 1.085 351 T CA 0.687 62.854 62.100 0.111 0.000 1.109 351 T CB 0.278 69.252 68.868 0.177 0.000 0.921 351 T HN 0.073 nan 8.240 nan 0.000 0.488 352 V N 0.351 120.333 119.914 0.113 0.000 2.500 352 V HA 0.046 4.167 4.120 0.001 0.000 0.243 352 V C 2.738 178.843 176.094 0.017 0.000 1.039 352 V CA 1.158 63.524 62.300 0.109 0.000 1.053 352 V CB -0.246 31.714 31.823 0.229 0.000 0.695 352 V HN 0.642 nan 8.190 nan 0.000 0.463 353 C N -0.454 118.779 119.300 -0.112 0.000 2.611 353 C HA 0.640 5.100 4.460 0.001 0.000 0.282 353 C C 1.164 175.977 174.990 -0.294 0.000 1.321 353 C CA 0.263 59.092 59.018 -0.315 0.000 1.747 353 C CB -0.355 26.943 27.740 -0.737 0.000 2.124 353 C HN 0.727 nan 8.230 nan 0.000 0.531 354 G N 0.154 108.839 108.800 -0.191 0.000 2.521 354 G HA2 0.472 4.433 3.960 0.001 0.000 0.589 354 G HA3 0.472 4.433 3.960 0.001 0.000 0.589 354 G C -0.602 174.402 174.900 0.173 0.000 1.501 354 G CA -0.367 44.779 45.100 0.077 0.000 0.887 354 G HN 0.567 nan 8.290 nan 0.000 0.654 355 A N 0.971 123.859 122.820 0.113 0.000 2.387 355 A HA 0.793 5.114 4.320 0.001 0.000 0.251 355 A C 0.538 178.188 177.584 0.110 0.000 1.113 355 A CA 0.330 52.424 52.037 0.095 0.000 0.794 355 A CB 0.235 19.265 19.000 0.050 0.000 1.069 355 A HN 1.337 nan 8.150 nan 0.000 0.506 356 I N -0.559 120.050 120.570 0.065 0.000 2.769 356 I HA 0.227 4.397 4.170 0.001 0.000 0.298 356 I C 0.264 176.392 176.117 0.018 0.000 1.128 356 I CA -0.603 60.718 61.300 0.035 0.000 1.031 356 I CB 2.336 40.348 38.000 0.020 0.000 1.235 356 I HN 0.902 nan 8.210 nan 0.000 0.423 357 D N 2.636 123.042 120.400 0.010 0.000 2.317 357 D HA -0.144 4.496 4.640 0.001 0.000 0.211 357 D C 1.086 177.391 176.300 0.007 0.000 0.966 357 D CA 0.826 54.831 54.000 0.008 0.000 0.876 357 D CB -0.032 40.772 40.800 0.006 0.000 0.927 357 D HN 0.556 nan 8.370 nan 0.000 0.519 358 N N 1.148 119.850 118.700 0.004 0.000 2.409 358 N HA -0.009 4.732 4.740 0.001 0.000 0.179 358 N C -0.307 175.206 175.510 0.004 0.000 1.032 358 N CA 0.643 53.696 53.050 0.004 0.000 0.898 358 N CB 0.357 38.842 38.487 -0.004 0.000 0.971 358 N HN 0.273 nan 8.380 nan 0.000 0.441 359 A N -0.860 121.960 122.820 0.001 0.000 2.589 359 A HA 0.456 4.776 4.320 0.001 0.000 0.296 359 A C -1.996 175.587 177.584 -0.002 0.000 1.062 359 A CA -0.762 51.274 52.037 -0.002 0.000 0.686 359 A CB 1.250 20.237 19.000 -0.020 0.000 1.282 359 A HN 0.155 nan 8.150 nan 0.000 0.404 360 D N 2.555 122.952 120.400 -0.004 0.000 2.421 360 D HA 0.378 5.019 4.640 0.001 0.000 0.254 360 D C 0.838 177.126 176.300 -0.021 0.000 1.238 360 D CA -0.521 53.473 54.000 -0.010 0.000 0.919 360 D CB 0.877 41.671 40.800 -0.009 0.000 1.152 360 D HN 0.261 nan 8.370 nan 0.000 0.552 361 M N 1.444 121.026 119.600 -0.030 0.000 2.080 361 M HA -0.136 4.345 4.480 0.001 0.000 0.260 361 M C 2.147 178.410 176.300 -0.062 0.000 1.068 361 M CA 1.489 56.765 55.300 -0.040 0.000 1.109 361 M CB -1.494 31.077 32.600 -0.047 0.000 1.342 361 M HN 0.555 nan 8.290 nan 0.000 0.405 362 T N -0.324 114.173 114.554 -0.095 0.000 2.833 362 T HA -0.148 4.202 4.350 0.001 0.000 0.269 362 T C 1.872 176.480 174.700 -0.153 0.000 1.054 362 T CA 1.380 63.369 62.100 -0.185 0.000 1.135 362 T CB 0.043 68.808 68.868 -0.171 0.000 0.869 362 T HN 0.376 nan 8.240 nan 0.000 0.466 363 K N 0.462 120.824 120.400 -0.062 0.000 2.097 363 K HA -0.023 4.297 4.320 0.001 0.000 0.205 363 K C 1.180 177.805 176.600 0.043 0.000 1.050 363 K CA 0.870 57.151 56.287 -0.011 0.000 0.938 363 K CB -0.197 32.301 32.500 -0.004 0.000 0.718 363 K HN 0.364 nan 8.250 nan 0.000 0.442 364 E N 0.762 120.977 120.200 0.025 0.000 2.070 364 E HA -0.115 4.236 4.350 0.001 0.000 0.249 364 E C -1.341 175.336 176.600 0.129 0.000 1.247 364 E CA 0.505 56.907 56.400 0.004 0.000 1.009 364 E CB -0.562 29.101 29.700 -0.062 0.000 1.093 364 E HN 0.028 nan 8.360 nan 0.000 0.443 365 F N 2.619 122.469 119.950 -0.166 0.000 3.355 365 F HA 0.121 4.649 4.527 0.001 0.000 0.418 365 F C -0.632 175.121 175.800 -0.080 0.000 1.094 365 F CA -0.596 57.331 58.000 -0.122 0.000 1.327 365 F CB 0.330 39.282 39.000 -0.080 0.000 2.583 365 F HN 0.354 nan 8.300 nan 0.000 0.694 366 E N 0.000 120.163 120.200 -0.061 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.349 56.400 -0.084 0.000 0.976 366 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440