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 1htq_1_L DATA FIRST_RESID 1 DATA SEQUENCE TPDDVFKLAK DEKVEYVDVR FCDLPGIMQH FTIPASAFDK SVFDDGLAFD DATA SEQUENCE GSSIRGFQSI HESDMLLLPD PETARIDPFR AAKTLNINFF VHDPFTLEPY DATA SEQUENCE SRDPRNIARK AENYLISTGI ADTAYFGAEA EFYIFDSVSF DSRANGSFYE DATA SEQUENCE VDAISGWWNT GAATEADNRG YKVRHKGGYF PVAPNDQYVD LRDKMLTNLI DATA SEQUENCE NSGFILEKGH HEVGSGGQAE INYQFNSLLH AADDMQLYKY IIKNTAWQNG DATA SEQUENCE KTVTFMPKPL FGDNGSGMHC HQSLWKDGAP LMYDETYAGL SDTARHYIGG DATA SEQUENCE LLHHAPSLLA FTNPTVNSYK RLVPGYEAPI NLVYSQRNRS ACVRIPITGS DATA SEQUENCE PKAKRLEFRS PDSSGNPYLA FSAMLMAGLD GIKNKIEPQA PVDKDLYELP DATA SEQUENCE PEEAASIPQT PTQLSDVIDR LEADHEYLTE GGVFTNDLIE TWISFKRENE DATA SEQUENCE EPVNIRPHPY EFALYYDVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE SPGNIXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TEK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.651 174.700 -0.082 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 P HA -0.098 nan 4.420 nan 0.000 0.214 2 P C 0.973 177.929 177.300 -0.573 0.000 1.169 2 P CA 1.427 64.227 63.100 -0.501 0.000 0.908 2 P CB 0.031 31.272 31.700 -0.765 0.000 0.791 3 D N -0.747 119.493 120.400 -0.267 0.000 2.172 3 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 3 D C 1.482 177.777 176.300 -0.008 0.000 0.999 3 D CA 1.127 55.117 54.000 -0.017 0.000 0.856 3 D CB -0.680 40.131 40.800 0.017 0.000 0.934 3 D HN 0.298 nan 8.370 nan 0.000 0.453 4 D N 0.105 120.469 120.400 -0.060 0.000 2.144 4 D HA -0.085 4.554 4.640 -0.000 0.000 0.200 4 D C 2.276 178.564 176.300 -0.021 0.000 0.978 4 D CA 0.394 54.380 54.000 -0.024 0.000 0.833 4 D CB 0.082 40.864 40.800 -0.031 0.000 0.961 4 D HN 0.131 nan 8.370 nan 0.000 0.470 5 V N 0.869 120.730 119.914 -0.088 0.000 2.407 5 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 5 V C 2.187 178.303 176.094 0.035 0.000 1.055 5 V CA 1.290 63.567 62.300 -0.039 0.000 1.049 5 V CB -0.694 31.128 31.823 -0.002 0.000 0.662 5 V HN 0.130 nan 8.190 nan 0.000 0.455 6 F N 0.346 120.342 119.950 0.076 0.000 2.186 6 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 6 F C 2.500 178.329 175.800 0.048 0.000 1.090 6 F CA 1.790 59.826 58.000 0.059 0.000 1.307 6 F CB -0.173 38.793 39.000 -0.057 0.000 1.019 6 F HN 0.040 nan 8.300 nan 0.000 0.489 7 K N 0.892 121.409 120.400 0.194 0.000 2.155 7 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 7 K C 2.109 178.762 176.600 0.089 0.000 1.052 7 K CA 0.703 57.057 56.287 0.113 0.000 0.948 7 K CB -0.149 32.391 32.500 0.067 0.000 0.728 7 K HN 0.306 nan 8.250 nan 0.000 0.448 8 L N 0.491 121.763 121.223 0.082 0.000 2.027 8 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 8 L C 2.349 179.267 176.870 0.080 0.000 1.074 8 L CA 1.601 56.476 54.840 0.059 0.000 0.745 8 L CB -0.470 41.612 42.059 0.039 0.000 0.898 8 L HN 0.305 nan 8.230 nan 0.000 0.433 9 A N -0.300 122.601 122.820 0.135 0.000 1.930 9 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 9 A C 2.310 179.973 177.584 0.132 0.000 1.175 9 A CA 1.829 53.961 52.037 0.158 0.000 0.627 9 A CB -0.362 18.808 19.000 0.284 0.000 0.815 9 A HN 0.395 nan 8.150 nan 0.000 0.443 10 K N -0.439 120.042 120.400 0.136 0.000 2.001 10 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 10 K C 1.384 178.018 176.600 0.057 0.000 1.048 10 K CA 1.611 57.952 56.287 0.091 0.000 0.932 10 K CB -0.158 32.393 32.500 0.085 0.000 0.715 10 K HN 0.301 nan 8.250 nan 0.000 0.437 11 D N 0.748 121.179 120.400 0.052 0.000 2.178 11 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 11 D C 1.226 177.542 176.300 0.026 0.000 0.980 11 D CA 0.952 54.972 54.000 0.033 0.000 0.842 11 D CB 0.081 40.898 40.800 0.028 0.000 0.948 11 D HN 0.239 nan 8.370 nan 0.000 0.472 12 E N 0.444 120.663 120.200 0.032 0.000 2.476 12 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 12 E C 0.124 176.735 176.600 0.018 0.000 1.064 12 E CA -0.044 56.370 56.400 0.022 0.000 0.866 12 E CB 0.139 29.851 29.700 0.020 0.000 0.952 12 E HN 0.331 nan 8.360 nan 0.000 0.492 13 K N 0.065 120.478 120.400 0.021 0.000 3.077 13 K HA -0.150 4.170 4.320 -0.000 0.000 0.264 13 K C -0.207 176.393 176.600 0.000 0.000 1.008 13 K CA 0.172 56.465 56.287 0.010 0.000 0.740 13 K CB -1.990 30.510 32.500 0.000 0.000 1.273 13 K HN -0.041 nan 8.250 nan 0.000 0.477 14 V N 1.544 121.469 119.914 0.019 0.000 2.509 14 V HA -0.119 4.001 4.120 -0.000 0.000 0.297 14 V C 1.893 177.966 176.094 -0.035 0.000 1.014 14 V CA 1.104 63.411 62.300 0.012 0.000 1.127 14 V CB 1.103 32.959 31.823 0.056 0.000 0.925 14 V HN 0.407 nan 8.190 nan 0.000 0.480 15 E N 4.326 124.455 120.200 -0.118 0.000 2.102 15 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 15 E C -0.230 176.088 176.600 -0.470 0.000 0.971 15 E CA 0.468 56.664 56.400 -0.340 0.000 0.821 15 E CB 0.332 29.740 29.700 -0.488 0.000 0.777 15 E HN 0.741 nan 8.360 nan 0.000 0.460 16 Y N -0.942 119.381 120.300 0.039 0.000 2.570 16 Y HA 0.500 5.049 4.550 -0.000 0.000 0.345 16 Y C -0.848 175.039 175.900 -0.021 0.000 1.014 16 Y CA -1.451 56.664 58.100 0.025 0.000 1.063 16 Y CB 2.253 40.729 38.460 0.026 0.000 1.272 16 Y HN -0.329 nan 8.280 nan 0.000 0.477 17 V N 1.441 121.436 119.914 0.135 0.000 2.407 17 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 17 V C -1.230 174.791 176.094 -0.122 0.000 1.018 17 V CA -0.737 61.505 62.300 -0.097 0.000 0.842 17 V CB 1.537 33.156 31.823 -0.340 0.000 0.996 17 V HN 0.669 nan 8.190 nan 0.000 0.426 18 D N 3.615 123.934 120.400 -0.136 0.000 2.347 18 D HA 0.356 4.995 4.640 -0.000 0.000 0.235 18 D C -0.327 175.812 176.300 -0.268 0.000 1.149 18 D CA -0.010 53.893 54.000 -0.161 0.000 0.850 18 D CB 1.582 42.336 40.800 -0.077 0.000 1.061 18 D HN 0.282 nan 8.370 nan 0.000 0.487 19 V N 5.889 125.483 119.914 -0.532 0.000 2.372 19 V HA 0.300 4.419 4.120 -0.000 0.000 0.261 19 V C 0.646 176.389 176.094 -0.586 0.000 1.055 19 V CA -0.213 61.586 62.300 -0.835 0.000 0.930 19 V CB 0.222 30.985 31.823 -1.766 0.000 1.031 19 V HN 0.412 nan 8.190 nan 0.000 0.479 20 R N 4.998 125.361 120.500 -0.227 0.000 2.664 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.286 20 R C -0.944 175.380 176.300 0.040 0.000 0.967 20 R CA -0.492 55.513 56.100 -0.159 0.000 0.933 20 R CB 2.197 32.384 30.300 -0.189 0.000 1.146 20 R HN 0.693 nan 8.270 nan 0.000 0.468 21 F N -1.768 118.088 119.950 -0.158 0.000 2.654 21 F HA 0.504 5.031 4.527 -0.000 0.000 0.308 21 F C -0.993 174.773 175.800 -0.057 0.000 1.108 21 F CA -1.396 56.541 58.000 -0.104 0.000 0.957 21 F CB 0.769 39.721 39.000 -0.081 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.554 122.888 119.300 0.057 0.000 2.369 22 C HA 0.519 4.979 4.460 -0.000 0.000 0.358 22 C C -0.110 174.992 174.990 0.186 0.000 1.274 22 C CA -0.318 58.716 59.018 0.028 0.000 1.935 22 C CB -0.449 27.300 27.740 0.015 0.000 2.431 22 C HN 0.944 nan 8.230 nan 0.000 0.545 23 D N 4.395 124.796 120.400 0.001 0.000 2.423 23 D HA 0.022 4.662 4.640 -0.000 0.000 0.255 23 D C 1.271 177.510 176.300 -0.101 0.000 1.174 23 D CA -0.647 53.250 54.000 -0.172 0.000 1.008 23 D CB 0.355 40.983 40.800 -0.287 0.000 1.101 23 D HN 0.443 nan 8.370 nan 0.000 0.516 24 L N 0.266 121.271 121.223 -0.363 0.000 1.956 24 L HA -0.115 4.224 4.340 -0.000 0.000 0.216 24 L C -0.702 176.194 176.870 0.043 0.000 1.073 24 L CA 2.218 57.047 54.840 -0.017 0.000 0.762 24 L CB -1.931 40.073 42.059 -0.092 0.000 0.889 24 L HN 0.437 nan 8.230 nan 0.000 0.433 25 P HA -0.076 nan 4.420 nan 0.000 0.218 25 P C 0.803 178.134 177.300 0.052 0.000 1.149 25 P CA 2.179 65.172 63.100 -0.179 0.000 0.817 25 P CB 0.077 31.558 31.700 -0.364 0.000 0.785 26 G N -1.392 107.425 108.800 0.028 0.000 2.559 26 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.202 26 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.202 26 G C -0.054 174.845 174.900 -0.001 0.000 0.992 26 G CA -0.488 44.645 45.100 0.055 0.000 0.764 26 G HN 0.219 nan 8.290 nan 0.000 0.525 27 I N 2.966 123.510 120.570 -0.043 0.000 2.353 27 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 27 I C 0.607 176.652 176.117 -0.119 0.000 0.992 27 I CA -0.863 60.392 61.300 -0.074 0.000 1.268 27 I CB 1.268 39.223 38.000 -0.075 0.000 1.387 27 I HN -0.038 nan 8.210 nan 0.000 0.478 28 M N 5.709 125.225 119.600 -0.140 0.000 2.238 28 M HA 0.143 4.623 4.480 -0.000 0.000 0.350 28 M C -0.023 176.082 176.300 -0.324 0.000 1.321 28 M CA 0.178 55.340 55.300 -0.229 0.000 1.097 28 M CB 0.375 32.842 32.600 -0.222 0.000 1.713 28 M HN 0.455 nan 8.290 nan 0.000 0.455 29 Q N 2.762 122.228 119.800 -0.557 0.000 2.248 29 Q HA 0.597 4.937 4.340 -0.000 0.000 0.263 29 Q C -0.311 175.342 176.000 -0.579 0.000 1.007 29 Q CA -0.445 54.980 55.803 -0.631 0.000 0.877 29 Q CB 2.402 30.491 28.738 -1.081 0.000 1.315 29 Q HN 0.803 nan 8.270 nan 0.000 0.454 30 H N -1.240 117.550 119.070 -0.466 0.000 3.003 30 H HA 0.660 5.216 4.556 -0.000 0.000 0.327 30 H C -1.584 173.696 175.328 -0.079 0.000 1.353 30 H CA -1.084 54.760 56.048 -0.339 0.000 1.142 30 H CB 0.706 30.283 29.762 -0.309 0.000 1.864 30 H HN 0.545 nan 8.280 nan 0.000 0.529 31 F N -0.864 118.892 119.950 -0.323 0.000 2.654 31 F HA 0.694 5.221 4.527 -0.000 0.000 0.308 31 F C -1.580 174.092 175.800 -0.213 0.000 1.108 31 F CA -0.776 57.042 58.000 -0.303 0.000 0.957 31 F CB 1.702 40.642 39.000 -0.101 0.000 1.309 31 F HN 0.586 nan 8.300 nan 0.000 0.446 32 T N 3.893 118.475 114.554 0.047 0.000 2.885 32 T HA 0.773 5.123 4.350 -0.000 0.000 0.285 32 T C -0.417 174.347 174.700 0.106 0.000 1.019 32 T CA -0.539 61.542 62.100 -0.032 0.000 1.010 32 T CB 1.613 70.394 68.868 -0.145 0.000 1.022 32 T HN 0.815 nan 8.240 nan 0.000 0.466 33 I N -0.079 120.551 120.570 0.100 0.000 2.785 33 I HA 0.707 4.877 4.170 -0.000 0.000 0.302 33 I C -2.852 173.418 176.117 0.255 0.000 1.069 33 I CA -3.308 58.104 61.300 0.187 0.000 1.045 33 I CB 2.459 40.595 38.000 0.227 0.000 1.236 33 I HN 0.301 nan 8.210 nan 0.000 0.429 34 P HA 0.074 nan 4.420 nan 0.000 0.271 34 P C 0.504 177.960 177.300 0.260 0.000 1.218 34 P CA -0.072 63.237 63.100 0.347 0.000 0.780 34 P CB 1.399 33.250 31.700 0.252 0.000 0.901 35 A N 3.428 126.367 122.820 0.197 0.000 1.940 35 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 35 A C 2.227 179.956 177.584 0.241 0.000 1.176 35 A CA 2.345 54.509 52.037 0.211 0.000 0.631 35 A CB -1.698 17.373 19.000 0.118 0.000 0.814 35 A HN 0.670 nan 8.150 nan 0.000 0.446 36 S N -0.217 115.578 115.700 0.159 0.000 2.442 36 S HA 0.097 4.567 4.470 -0.000 0.000 0.236 36 S C 1.716 176.406 174.600 0.151 0.000 1.007 36 S CA 1.114 59.390 58.200 0.127 0.000 0.965 36 S CB -0.448 62.801 63.200 0.083 0.000 0.773 36 S HN 0.948 nan 8.310 nan 0.000 0.504 37 A N 0.010 122.951 122.820 0.202 0.000 2.275 37 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 37 A C 0.397 178.162 177.584 0.302 0.000 1.201 37 A CA -0.295 51.867 52.037 0.208 0.000 0.843 37 A CB -0.420 18.699 19.000 0.197 0.000 0.873 37 A HN 0.521 nan 8.150 nan 0.000 0.492 38 F N 2.365 122.430 119.950 0.191 0.000 2.303 38 F HA 0.485 5.012 4.527 -0.000 0.000 0.368 38 F C -0.507 175.533 175.800 0.400 0.000 1.105 38 F CA -1.685 56.484 58.000 0.281 0.000 1.153 38 F CB 0.131 39.295 39.000 0.274 0.000 1.362 38 F HN 0.352 nan 8.300 nan 0.000 0.511 39 D N 2.425 122.819 120.400 -0.009 0.000 2.798 39 D HA 0.282 4.922 4.640 -0.000 0.000 0.308 39 D C 0.562 176.999 176.300 0.229 0.000 1.187 39 D CA -0.820 53.160 54.000 -0.032 0.000 1.033 39 D CB 0.724 41.424 40.800 -0.166 0.000 1.445 39 D HN 0.153 nan 8.370 nan 0.000 0.550 40 K N -0.116 120.355 120.400 0.118 0.000 2.242 40 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 40 K C 1.907 178.650 176.600 0.239 0.000 1.045 40 K CA 2.001 58.403 56.287 0.192 0.000 0.930 40 K CB -0.474 32.027 32.500 0.001 0.000 0.726 40 K HN 0.480 nan 8.250 nan 0.000 0.462 41 S N 0.707 116.503 115.700 0.160 0.000 2.370 41 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 41 S C 2.129 176.836 174.600 0.178 0.000 1.033 41 S CA 1.410 59.693 58.200 0.137 0.000 1.011 41 S CB -0.691 62.568 63.200 0.097 0.000 0.852 41 S HN 0.071 nan 8.310 nan 0.000 0.457 42 V N 0.998 121.043 119.914 0.218 0.000 2.407 42 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 42 V C 2.246 178.391 176.094 0.086 0.000 1.055 42 V CA 1.728 64.136 62.300 0.181 0.000 1.049 42 V CB -1.162 30.791 31.823 0.218 0.000 0.662 42 V HN 0.400 nan 8.190 nan 0.000 0.455 43 F N 0.824 120.803 119.950 0.049 0.000 2.039 43 F HA -0.110 4.417 4.527 -0.000 0.000 0.294 43 F C 2.411 178.219 175.800 0.014 0.000 1.130 43 F CA 1.779 59.785 58.000 0.011 0.000 1.189 43 F CB -0.759 38.219 39.000 -0.037 0.000 0.983 43 F HN 0.177 nan 8.300 nan 0.000 0.471 44 D N -0.445 120.089 120.400 0.223 0.000 2.183 44 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 44 D C 1.510 177.846 176.300 0.061 0.000 0.962 44 D CA 1.223 55.288 54.000 0.109 0.000 0.849 44 D CB -0.299 40.553 40.800 0.086 0.000 0.978 44 D HN 0.281 nan 8.370 nan 0.000 0.488 45 D N -0.070 120.376 120.400 0.076 0.000 2.262 45 D HA 0.195 4.835 4.640 -0.000 0.000 0.212 45 D C 1.454 177.781 176.300 0.043 0.000 0.964 45 D CA 0.976 55.004 54.000 0.048 0.000 0.875 45 D CB 0.556 41.389 40.800 0.055 0.000 0.996 45 D HN 0.229 nan 8.370 nan 0.000 0.497 46 G N 0.188 109.038 108.800 0.083 0.000 2.757 46 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.638 46 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.638 46 G C -1.003 173.976 174.900 0.131 0.000 1.344 46 G CA -0.592 44.574 45.100 0.110 0.000 0.855 46 G HN 0.180 nan 8.290 nan 0.000 0.537 47 L N -0.103 121.213 121.223 0.156 0.000 2.386 47 L HA 0.759 5.099 4.340 -0.000 0.000 0.271 47 L C 0.753 177.688 176.870 0.108 0.000 0.993 47 L CA -0.718 54.210 54.840 0.147 0.000 0.819 47 L CB 2.100 44.282 42.059 0.205 0.000 1.294 47 L HN 1.252 nan 8.230 nan 0.000 0.414 48 A N 2.665 125.522 122.820 0.061 0.000 2.328 48 A HA 0.485 4.805 4.320 -0.000 0.000 0.284 48 A C -1.027 176.574 177.584 0.028 0.000 1.160 48 A CA -0.124 51.923 52.037 0.017 0.000 0.818 48 A CB 0.251 19.227 19.000 -0.040 0.000 1.087 48 A HN 0.632 nan 8.150 nan 0.000 0.504 49 F N 3.392 123.246 119.950 -0.161 0.000 2.361 49 F HA 0.218 4.745 4.527 -0.000 0.000 0.364 49 F C -0.149 175.522 175.800 -0.216 0.000 1.117 49 F CA -1.125 56.731 58.000 -0.239 0.000 1.071 49 F CB 0.831 39.700 39.000 -0.218 0.000 1.188 49 F HN 0.673 nan 8.300 nan 0.000 0.464 50 D N 5.442 125.391 120.400 -0.752 0.000 2.899 50 D HA -0.103 4.537 4.640 -0.000 0.000 0.254 50 D C 0.852 176.744 176.300 -0.680 0.000 1.320 50 D CA 0.371 53.983 54.000 -0.647 0.000 0.929 50 D CB 0.130 40.578 40.800 -0.587 0.000 1.148 50 D HN 0.852 nan 8.370 nan 0.000 0.571 51 G N 2.741 111.303 108.800 -0.397 0.000 2.515 51 G HA2 0.012 3.972 3.960 -0.000 0.000 0.293 51 G HA3 0.012 3.972 3.960 -0.000 0.000 0.293 51 G C 0.238 174.989 174.900 -0.249 0.000 0.686 51 G CA 0.068 44.999 45.100 -0.281 0.000 1.463 51 G HN 0.344 nan 8.290 nan 0.000 0.310 52 S N 0.368 115.918 115.700 -0.249 0.000 2.766 52 S HA 0.802 5.272 4.470 -0.000 0.000 0.307 52 S C 0.344 174.949 174.600 0.007 0.000 1.121 52 S CA -0.114 58.010 58.200 -0.127 0.000 0.980 52 S CB 1.470 64.589 63.200 -0.135 0.000 1.159 52 S HN 1.155 nan 8.310 nan 0.000 0.546 53 S N -0.015 115.707 115.700 0.038 0.000 3.217 53 S HA -0.142 4.328 4.470 -0.000 0.000 0.857 53 S C 0.147 174.780 174.600 0.055 0.000 1.078 53 S CA 0.147 58.389 58.200 0.070 0.000 1.169 53 S CB -0.559 62.716 63.200 0.125 0.000 0.822 53 S HN 0.665 nan 8.310 nan 0.000 0.256 54 I N 2.425 123.024 120.570 0.048 0.000 2.681 54 I HA 0.235 4.405 4.170 -0.000 0.000 0.247 54 I C 2.072 178.226 176.117 0.062 0.000 1.091 54 I CA 0.831 62.154 61.300 0.039 0.000 1.442 54 I CB -0.267 37.744 38.000 0.018 0.000 1.219 54 I HN 0.718 nan 8.210 nan 0.000 0.451 55 R N 0.403 120.944 120.500 0.069 0.000 2.395 55 R HA 0.098 4.438 4.340 -0.000 0.000 0.202 55 R C 0.465 176.863 176.300 0.163 0.000 1.088 55 R CA 0.826 56.979 56.100 0.090 0.000 1.090 55 R CB -0.519 29.816 30.300 0.057 0.000 0.876 55 R HN 0.614 nan 8.270 nan 0.000 0.477 56 G N -1.672 107.237 108.800 0.182 0.000 2.485 56 G HA2 0.115 4.075 3.960 -0.000 0.000 0.182 56 G HA3 0.115 4.075 3.960 -0.000 0.000 0.182 56 G C -0.860 174.263 174.900 0.372 0.000 1.172 56 G CA -0.596 44.671 45.100 0.278 0.000 0.996 56 G HN 0.029 nan 8.290 nan 0.000 0.496 57 F N 0.488 120.581 119.950 0.238 0.000 1.402 57 F HA -0.201 4.326 4.527 -0.000 0.000 0.067 57 F C 1.551 177.412 175.800 0.100 0.000 0.142 57 F CA 1.308 59.502 58.000 0.322 0.000 0.291 57 F CB -0.559 38.620 39.000 0.297 0.000 0.714 57 F HN 0.518 nan 8.300 nan 0.000 0.666 58 Q N 1.024 120.747 119.800 -0.128 0.000 2.364 58 Q HA 0.062 4.402 4.340 -0.000 0.000 0.263 58 Q C 0.891 176.785 176.000 -0.176 0.000 1.276 58 Q CA 0.350 55.876 55.803 -0.462 0.000 0.923 58 Q CB 0.238 28.579 28.738 -0.661 0.000 1.477 58 Q HN 0.555 nan 8.270 nan 0.000 0.484 59 S N 1.795 117.415 115.700 -0.134 0.000 3.701 59 S HA -0.129 4.341 4.470 -0.000 0.000 0.285 59 S C 1.268 175.781 174.600 -0.144 0.000 1.635 59 S CA 1.298 59.418 58.200 -0.133 0.000 1.364 59 S CB 0.162 63.221 63.200 -0.235 0.000 0.569 59 S HN 0.727 nan 8.310 nan 0.000 0.345 60 I N -1.599 118.867 120.570 -0.173 0.000 4.442 60 I HA 0.306 4.476 4.170 -0.000 0.000 0.331 60 I C 0.930 177.043 176.117 -0.006 0.000 1.364 60 I CA -0.096 61.144 61.300 -0.099 0.000 1.207 60 I CB -0.240 37.714 38.000 -0.077 0.000 1.298 60 I HN 0.713 nan 8.210 nan 0.000 0.463 61 H N 1.231 120.321 119.070 0.034 0.000 2.537 61 H HA 0.389 4.945 4.556 -0.000 0.000 0.295 61 H C 0.575 176.020 175.328 0.196 0.000 1.054 61 H CA 0.412 56.517 56.048 0.093 0.000 1.156 61 H CB 0.472 30.286 29.762 0.087 0.000 1.468 61 H HN 0.643 nan 8.280 nan 0.000 0.551 62 E N 1.127 121.467 120.200 0.232 0.000 2.767 62 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 62 E C 1.441 177.981 176.600 -0.100 0.000 0.938 62 E CA 0.617 57.085 56.400 0.113 0.000 1.312 62 E CB 0.284 30.085 29.700 0.168 0.000 1.072 62 E HN 0.281 nan 8.360 nan 0.000 0.511 63 S N 0.180 115.833 115.700 -0.078 0.000 2.692 63 S HA -0.358 4.112 4.470 -0.000 0.000 0.347 63 S C 0.684 175.190 174.600 -0.155 0.000 1.359 63 S CA 2.258 60.389 58.200 -0.115 0.000 1.123 63 S CB -1.145 61.996 63.200 -0.098 0.000 1.261 63 S HN 0.517 nan 8.310 nan 0.000 0.445 64 D N 1.749 122.045 120.400 -0.173 0.000 2.384 64 D HA 0.660 5.300 4.640 -0.000 0.000 0.250 64 D C 0.087 176.299 176.300 -0.147 0.000 1.029 64 D CA -0.213 53.689 54.000 -0.164 0.000 0.990 64 D CB 1.558 42.268 40.800 -0.150 0.000 1.175 64 D HN 0.682 nan 8.370 nan 0.000 0.532 65 M N -0.560 118.978 119.600 -0.102 0.000 2.619 65 M HA 0.591 5.071 4.480 -0.000 0.000 0.297 65 M C -1.820 174.483 176.300 0.004 0.000 1.229 65 M CA -1.087 54.181 55.300 -0.054 0.000 0.860 65 M CB 2.279 34.843 32.600 -0.060 0.000 1.741 65 M HN 0.106 nan 8.290 nan 0.000 0.462 66 L N 2.514 123.773 121.223 0.059 0.000 2.313 66 L HA 0.606 4.946 4.340 -0.000 0.000 0.283 66 L C -1.739 175.204 176.870 0.122 0.000 1.013 66 L CA -0.598 54.277 54.840 0.058 0.000 0.816 66 L CB 1.708 43.765 42.059 -0.004 0.000 1.236 66 L HN 0.723 nan 8.230 nan 0.000 0.419 67 L N 6.267 127.575 121.223 0.141 0.000 2.264 67 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 67 L C -0.805 176.333 176.870 0.447 0.000 1.039 67 L CA -0.254 54.748 54.840 0.269 0.000 0.829 67 L CB 0.999 43.090 42.059 0.053 0.000 1.211 67 L HN 0.392 nan 8.230 nan 0.000 0.427 68 L N 6.741 128.170 121.223 0.344 0.000 2.264 68 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 68 L C -1.952 174.896 176.870 -0.036 0.000 1.044 68 L CA -1.768 53.165 54.840 0.155 0.000 0.807 68 L CB 1.207 43.294 42.059 0.046 0.000 1.192 68 L HN 0.333 nan 8.230 nan 0.000 0.425 69 P HA 0.045 nan 4.420 nan 0.000 0.271 69 P C -0.675 176.350 177.300 -0.459 0.000 1.216 69 P CA -0.334 62.066 63.100 -1.167 0.000 0.776 69 P CB 1.443 32.371 31.700 -1.288 0.000 0.881 70 D N 4.226 124.369 120.400 -0.428 0.000 2.473 70 D HA 0.139 4.779 4.640 -0.000 0.000 0.226 70 D C -1.268 174.953 176.300 -0.131 0.000 1.089 70 D CA -2.452 51.492 54.000 -0.093 0.000 0.883 70 D CB 0.945 41.692 40.800 -0.089 0.000 1.029 70 D HN 0.174 nan 8.370 nan 0.000 0.517 71 P HA -0.166 nan 4.420 nan 0.000 0.221 71 P C 1.061 178.314 177.300 -0.078 0.000 1.145 71 P CA 0.608 63.704 63.100 -0.007 0.000 0.795 71 P CB 0.595 32.347 31.700 0.087 0.000 0.775 72 E N 0.432 120.556 120.200 -0.128 0.000 2.208 72 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 72 E C 1.518 177.938 176.600 -0.299 0.000 0.988 72 E CA 1.578 57.817 56.400 -0.269 0.000 0.828 72 E CB -0.356 29.019 29.700 -0.541 0.000 0.763 72 E HN 0.310 nan 8.360 nan 0.000 0.478 73 T N -1.976 112.433 114.554 -0.241 0.000 3.129 73 T HA 0.356 4.706 4.350 -0.000 0.000 0.251 73 T C 0.670 175.275 174.700 -0.158 0.000 1.117 73 T CA 0.232 62.216 62.100 -0.193 0.000 1.034 73 T CB 0.127 68.907 68.868 -0.146 0.000 0.968 73 T HN 0.151 nan 8.240 nan 0.000 0.526 74 A N 2.564 125.299 122.820 -0.142 0.000 2.484 74 A HA 0.584 4.903 4.320 -0.000 0.000 0.268 74 A C 0.216 177.743 177.584 -0.095 0.000 1.114 74 A CA -0.477 51.494 52.037 -0.110 0.000 0.780 74 A CB 0.093 19.052 19.000 -0.069 0.000 1.061 74 A HN 0.400 nan 8.150 nan 0.000 0.505 75 R N 2.443 122.891 120.500 -0.087 0.000 2.673 75 R HA 0.386 4.726 4.340 -0.000 0.000 0.281 75 R C -1.012 175.260 176.300 -0.048 0.000 0.991 75 R CA -0.935 55.127 56.100 -0.065 0.000 0.896 75 R CB 1.228 31.493 30.300 -0.058 0.000 1.201 75 R HN 0.588 nan 8.270 nan 0.000 0.457 76 I N 2.054 122.603 120.570 -0.035 0.000 2.471 76 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 76 I C 0.791 176.889 176.117 -0.032 0.000 1.079 76 I CA -0.114 61.169 61.300 -0.028 0.000 1.398 76 I CB 0.415 38.400 38.000 -0.025 0.000 1.403 76 I HN 0.389 nan 8.210 nan 0.000 0.530 77 D N 9.633 130.026 120.400 -0.011 0.000 2.371 77 D HA 0.089 4.729 4.640 -0.000 0.000 0.256 77 D C -1.517 174.721 176.300 -0.103 0.000 1.193 77 D CA -1.123 52.884 54.000 0.013 0.000 0.881 77 D CB 1.665 42.525 40.800 0.101 0.000 1.143 77 D HN 0.327 nan 8.370 nan 0.000 0.473 78 P HA 0.025 nan 4.420 nan 0.000 0.249 78 P C 0.701 177.667 177.300 -0.557 0.000 1.229 78 P CA 0.269 63.064 63.100 -0.509 0.000 0.788 78 P CB 0.138 31.419 31.700 -0.698 0.000 1.072 79 F N -0.240 119.740 119.950 0.051 0.000 2.453 79 F HA 0.298 4.825 4.527 -0.000 0.000 0.284 79 F C 1.543 177.376 175.800 0.056 0.000 1.065 79 F CA -0.428 57.592 58.000 0.034 0.000 1.411 79 F CB -0.832 38.157 39.000 -0.017 0.000 1.131 79 F HN -0.312 nan 8.300 nan 0.000 0.582 80 R N 1.483 122.124 120.500 0.235 0.000 2.484 80 R HA 0.216 4.555 4.340 -0.000 0.000 0.293 80 R C 1.294 177.673 176.300 0.132 0.000 1.023 80 R CA 0.356 56.563 56.100 0.179 0.000 1.037 80 R CB 0.767 31.171 30.300 0.174 0.000 0.951 80 R HN 0.289 nan 8.270 nan 0.000 0.418 81 A N 4.667 127.564 122.820 0.128 0.000 1.873 81 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 81 A C 0.927 178.571 177.584 0.100 0.000 1.193 81 A CA 1.709 53.808 52.037 0.103 0.000 0.629 81 A CB -0.451 18.609 19.000 0.100 0.000 0.826 81 A HN 0.784 nan 8.150 nan 0.000 0.447 82 A N -0.051 122.852 122.820 0.139 0.000 2.404 82 A HA 0.451 4.771 4.320 -0.000 0.000 0.273 82 A C 0.334 177.991 177.584 0.122 0.000 1.144 82 A CA -0.338 51.785 52.037 0.145 0.000 0.806 82 A CB -0.088 19.094 19.000 0.304 0.000 1.080 82 A HN 0.328 nan 8.150 nan 0.000 0.509 83 K N 2.589 123.018 120.400 0.048 0.000 2.405 83 K HA 0.116 4.435 4.320 -0.000 0.000 0.276 83 K C -0.346 176.286 176.600 0.054 0.000 1.099 83 K CA 1.073 57.380 56.287 0.034 0.000 1.120 83 K CB -0.507 31.995 32.500 0.004 0.000 0.877 83 K HN 0.612 nan 8.250 nan 0.000 0.472 84 T N 4.940 119.539 114.554 0.075 0.000 2.863 84 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 84 T C -1.216 173.500 174.700 0.028 0.000 1.009 84 T CA -0.771 61.381 62.100 0.086 0.000 0.989 84 T CB 1.112 70.057 68.868 0.128 0.000 1.004 84 T HN 0.469 nan 8.240 nan 0.000 0.455 85 L N 3.466 124.685 121.223 -0.006 0.000 2.287 85 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 85 L C -0.525 176.282 176.870 -0.104 0.000 1.022 85 L CA -0.232 54.576 54.840 -0.054 0.000 0.814 85 L CB 0.608 42.626 42.059 -0.068 0.000 1.217 85 L HN 0.589 nan 8.230 nan 0.000 0.420 86 N N 6.117 124.756 118.700 -0.103 0.000 2.456 86 N HA 0.692 5.432 4.740 -0.000 0.000 0.288 86 N C -1.213 174.214 175.510 -0.140 0.000 1.059 86 N CA -0.512 52.456 53.050 -0.137 0.000 0.946 86 N CB 1.379 39.766 38.487 -0.166 0.000 1.150 86 N HN 0.489 nan 8.380 nan 0.000 0.479 87 I N 0.869 121.370 120.570 -0.116 0.000 2.656 87 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 87 I C -1.008 175.101 176.117 -0.013 0.000 1.144 87 I CA -1.099 60.126 61.300 -0.124 0.000 1.038 87 I CB 1.988 39.855 38.000 -0.221 0.000 1.244 87 I HN 0.373 nan 8.210 nan 0.000 0.420 88 N N 3.795 122.421 118.700 -0.124 0.000 2.509 88 N HA 0.626 5.366 4.740 -0.000 0.000 0.287 88 N C -1.169 174.226 175.510 -0.191 0.000 1.121 88 N CA -0.122 52.889 53.050 -0.064 0.000 0.977 88 N CB 1.225 39.626 38.487 -0.143 0.000 1.167 88 N HN 0.278 nan 8.380 nan 0.000 0.476 89 F N 0.322 120.117 119.950 -0.258 0.000 2.598 89 F HA 0.534 5.061 4.527 -0.000 0.000 0.327 89 F C -0.167 175.459 175.800 -0.290 0.000 1.057 89 F CA -0.858 57.012 58.000 -0.217 0.000 0.957 89 F CB 0.969 39.915 39.000 -0.090 0.000 1.278 89 F HN 0.236 nan 8.300 nan 0.000 0.484 90 F N 1.016 121.083 119.950 0.195 0.000 2.443 90 F HA 0.590 5.117 4.527 -0.000 0.000 0.335 90 F C -0.187 175.747 175.800 0.223 0.000 1.104 90 F CA -1.075 57.005 58.000 0.133 0.000 1.013 90 F CB 1.396 40.477 39.000 0.135 0.000 1.136 90 F HN -0.054 nan 8.300 nan 0.000 0.470 91 V N 3.798 123.871 119.914 0.265 0.000 2.498 91 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 91 V C 0.078 176.233 176.094 0.103 0.000 1.048 91 V CA -0.425 61.979 62.300 0.173 0.000 0.967 91 V CB 0.548 32.412 31.823 0.068 0.000 0.988 91 V HN 0.756 nan 8.190 nan 0.000 0.473 92 H N 2.408 121.507 119.070 0.048 0.000 2.927 92 H HA 0.511 5.067 4.556 -0.000 0.000 0.316 92 H C -1.091 174.217 175.328 -0.034 0.000 1.403 92 H CA -0.723 55.344 56.048 0.032 0.000 1.288 92 H CB 2.590 32.373 29.762 0.035 0.000 1.944 92 H HN 0.732 nan 8.280 nan 0.000 0.629 93 D N 0.084 120.550 120.400 0.109 0.000 2.490 93 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 93 D C -2.332 173.951 176.300 -0.029 0.000 1.053 93 D CA -1.989 52.007 54.000 -0.006 0.000 0.914 93 D CB 3.178 43.992 40.800 0.023 0.000 1.431 93 D HN 0.080 nan 8.370 nan 0.000 0.483 94 P HA 0.129 nan 4.420 nan 0.000 0.231 94 P C 0.938 178.092 177.300 -0.244 0.000 1.168 94 P CA 0.558 63.510 63.100 -0.247 0.000 0.779 94 P CB 0.070 31.547 31.700 -0.372 0.000 0.844 95 F N 0.030 119.990 119.950 0.017 0.000 2.098 95 F HA -0.088 4.439 4.527 -0.000 0.000 0.294 95 F C 1.773 177.583 175.800 0.017 0.000 1.107 95 F CA 1.696 59.705 58.000 0.014 0.000 1.234 95 F CB -0.854 38.153 39.000 0.011 0.000 1.002 95 F HN -0.055 nan 8.300 nan 0.000 0.472 96 T N -3.658 111.023 114.554 0.211 0.000 3.275 96 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 96 T C 0.336 175.102 174.700 0.109 0.000 0.988 96 T CA -0.314 61.864 62.100 0.131 0.000 0.936 96 T CB -0.115 68.821 68.868 0.113 0.000 1.159 96 T HN -0.022 nan 8.240 nan 0.000 0.519 97 L N 0.856 122.145 121.223 0.109 0.000 3.839 97 L HA -0.137 4.203 4.340 -0.000 0.000 0.416 97 L C 0.476 177.500 176.870 0.256 0.000 1.195 97 L CA 0.689 55.613 54.840 0.140 0.000 0.946 97 L CB -1.719 40.382 42.059 0.070 0.000 1.891 97 L HN 0.560 nan 8.230 nan 0.000 0.963 98 E N 0.814 121.114 120.200 0.167 0.000 2.316 98 E HA 0.211 4.560 4.350 -0.000 0.000 0.275 98 E C -1.972 174.618 176.600 -0.017 0.000 1.029 98 E CA -1.765 54.694 56.400 0.099 0.000 0.871 98 E CB 0.797 30.537 29.700 0.067 0.000 1.022 98 E HN 0.002 nan 8.360 nan 0.000 0.418 99 P HA -0.121 nan 4.420 nan 0.000 0.261 99 P C -0.628 176.549 177.300 -0.205 0.000 1.183 99 P CA 0.313 63.083 63.100 -0.550 0.000 0.761 99 P CB -0.088 31.348 31.700 -0.441 0.000 0.785 100 Y N 3.818 123.928 120.300 -0.316 0.000 2.650 100 Y HA -0.022 4.528 4.550 -0.000 0.000 0.331 100 Y C 1.518 177.270 175.900 -0.246 0.000 1.165 100 Y CA -0.370 57.591 58.100 -0.233 0.000 1.473 100 Y CB 0.110 38.419 38.460 -0.251 0.000 1.224 100 Y HN 0.414 nan 8.280 nan 0.000 0.533 101 S N 4.578 120.024 115.700 -0.423 0.000 2.595 101 S HA -0.017 4.452 4.470 -0.000 0.000 0.235 101 S C 1.311 175.507 174.600 -0.674 0.000 0.974 101 S CA 0.656 58.579 58.200 -0.461 0.000 0.942 101 S CB -0.148 62.891 63.200 -0.268 0.000 0.766 101 S HN 0.822 nan 8.310 nan 0.000 0.536 102 R N 0.677 120.408 120.500 -1.282 0.000 2.397 102 R HA 0.214 4.554 4.340 -0.000 0.000 0.241 102 R C -0.551 175.221 176.300 -0.880 0.000 0.914 102 R CA 0.046 55.529 56.100 -1.028 0.000 1.071 102 R CB 0.140 29.852 30.300 -0.980 0.000 1.116 102 R HN 0.363 nan 8.270 nan 0.000 0.524 103 D N 1.153 121.098 120.400 -0.758 0.000 2.325 103 D HA 0.088 4.728 4.640 -0.000 0.000 0.251 103 D C -1.789 174.359 176.300 -0.253 0.000 1.196 103 D CA -2.426 51.352 54.000 -0.370 0.000 0.866 103 D CB 1.718 42.409 40.800 -0.182 0.000 1.101 103 D HN -0.173 nan 8.370 nan 0.000 0.476 104 P HA -0.148 nan 4.420 nan 0.000 0.216 104 P C 1.096 178.181 177.300 -0.358 0.000 1.150 104 P CA 1.254 64.237 63.100 -0.195 0.000 0.843 104 P CB 0.208 31.886 31.700 -0.036 0.000 0.787 105 R N -1.014 119.170 120.500 -0.527 0.000 2.115 105 R HA -0.062 4.277 4.340 -0.000 0.000 0.230 105 R C 1.963 178.236 176.300 -0.046 0.000 1.111 105 R CA 1.355 57.147 56.100 -0.513 0.000 0.976 105 R CB -0.783 29.127 30.300 -0.650 0.000 0.870 105 R HN 0.375 nan 8.270 nan 0.000 0.445 106 N N 0.327 119.001 118.700 -0.044 0.000 2.216 106 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 106 N C 1.595 176.994 175.510 -0.184 0.000 1.017 106 N CA 0.552 53.564 53.050 -0.063 0.000 0.861 106 N CB 0.094 38.490 38.487 -0.153 0.000 0.986 106 N HN 0.038 nan 8.380 nan 0.000 0.428 107 I N 1.396 121.794 120.570 -0.286 0.000 2.226 107 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 107 I C 2.439 178.378 176.117 -0.297 0.000 1.100 107 I CA 0.902 61.946 61.300 -0.427 0.000 1.374 107 I CB -1.585 35.997 38.000 -0.696 0.000 1.057 107 I HN 0.094 nan 8.210 nan 0.000 0.413 108 A N 0.723 123.442 122.820 -0.167 0.000 1.898 108 A HA -0.207 4.112 4.320 -0.000 0.000 0.216 108 A C 2.569 180.135 177.584 -0.031 0.000 1.181 108 A CA 1.564 53.569 52.037 -0.054 0.000 0.620 108 A CB -0.621 18.428 19.000 0.082 0.000 0.819 108 A HN 0.355 nan 8.150 nan 0.000 0.442 109 R N -0.059 120.429 120.500 -0.021 0.000 2.075 109 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 109 R C 1.985 178.247 176.300 -0.063 0.000 1.126 109 R CA 1.622 57.699 56.100 -0.038 0.000 0.963 109 R CB -0.205 30.054 30.300 -0.069 0.000 0.858 109 R HN 0.447 nan 8.270 nan 0.000 0.435 110 K N -0.116 120.227 120.400 -0.094 0.000 2.148 110 K HA -0.076 4.243 4.320 -0.000 0.000 0.204 110 K C 2.011 178.610 176.600 -0.003 0.000 1.050 110 K CA 1.163 57.405 56.287 -0.076 0.000 0.942 110 K CB -0.049 32.370 32.500 -0.134 0.000 0.724 110 K HN 0.231 nan 8.250 nan 0.000 0.446 111 A N 1.739 124.552 122.820 -0.011 0.000 1.930 111 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 111 A C 1.884 179.542 177.584 0.124 0.000 1.175 111 A CA 1.308 53.395 52.037 0.083 0.000 0.627 111 A CB -0.253 18.781 19.000 0.056 0.000 0.815 111 A HN 0.282 nan 8.150 nan 0.000 0.443 112 E N -0.150 120.087 120.200 0.061 0.000 2.106 112 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 112 E C 1.766 178.389 176.600 0.037 0.000 0.984 112 E CA 1.241 57.669 56.400 0.048 0.000 0.806 112 E CB -0.268 29.440 29.700 0.013 0.000 0.750 112 E HN 0.762 nan 8.360 nan 0.000 0.458 113 N N -0.024 118.697 118.700 0.034 0.000 2.188 113 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 113 N C 1.777 177.322 175.510 0.058 0.000 1.018 113 N CA 0.657 53.723 53.050 0.027 0.000 0.858 113 N CB -0.143 38.350 38.487 0.010 0.000 0.989 113 N HN 0.167 nan 8.380 nan 0.000 0.426 114 Y N 1.758 122.051 120.300 -0.012 0.000 2.224 114 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 114 Y C 2.173 178.083 175.900 0.017 0.000 1.146 114 Y CA 0.902 59.002 58.100 -0.000 0.000 1.182 114 Y CB -0.124 38.336 38.460 -0.000 0.000 0.983 114 Y HN 0.055 nan 8.280 nan 0.000 0.524 115 L N 0.103 121.257 121.223 -0.114 0.000 2.043 115 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 115 L C 2.168 178.932 176.870 -0.176 0.000 1.075 115 L CA 1.896 56.645 54.840 -0.152 0.000 0.752 115 L CB -0.431 41.630 42.059 0.004 0.000 0.891 115 L HN 0.403 nan 8.230 nan 0.000 0.432 116 I N -0.619 119.887 120.570 -0.106 0.000 2.315 116 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 116 I C 2.555 178.606 176.117 -0.110 0.000 1.117 116 I CA 1.343 62.597 61.300 -0.078 0.000 1.404 116 I CB -0.300 37.680 38.000 -0.034 0.000 1.071 116 I HN 0.345 nan 8.210 nan 0.000 0.419 117 S N -0.177 115.432 115.700 -0.151 0.000 2.603 117 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 117 S C 1.750 176.227 174.600 -0.206 0.000 0.972 117 S CA 1.101 59.223 58.200 -0.130 0.000 0.935 117 S CB -0.750 62.431 63.200 -0.031 0.000 0.769 117 S HN 0.593 nan 8.310 nan 0.000 0.536 118 T N -4.075 110.293 114.554 -0.311 0.000 3.015 118 T HA 0.495 4.844 4.350 -0.000 0.000 0.250 118 T C 1.786 176.410 174.700 -0.126 0.000 1.057 118 T CA 0.823 62.768 62.100 -0.259 0.000 1.066 118 T CB -0.279 68.374 68.868 -0.358 0.000 0.959 118 T HN 1.098 nan 8.240 nan 0.000 0.488 119 G N 1.561 110.299 108.800 -0.103 0.000 2.267 119 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 119 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 119 G C 0.918 175.796 174.900 -0.037 0.000 0.998 119 G CA 0.395 45.462 45.100 -0.054 0.000 0.620 119 G HN 0.559 nan 8.290 nan 0.000 0.529 120 I N 0.906 121.449 120.570 -0.046 0.000 2.118 120 I HA 0.168 4.338 4.170 -0.000 0.000 0.241 120 I C 1.677 177.797 176.117 0.005 0.000 1.070 120 I CA 1.938 63.230 61.300 -0.014 0.000 1.327 120 I CB -0.356 37.641 38.000 -0.006 0.000 1.034 120 I HN 0.751 nan 8.210 nan 0.000 0.405 121 A N 0.237 123.060 122.820 0.004 0.000 2.581 121 A HA 0.437 4.757 4.320 -0.000 0.000 0.290 121 A C -1.139 176.455 177.584 0.016 0.000 1.119 121 A CA -0.198 51.857 52.037 0.029 0.000 0.670 121 A CB 0.731 19.769 19.000 0.063 0.000 1.280 121 A HN 0.262 nan 8.150 nan 0.000 0.425 122 D N -1.109 119.311 120.400 0.033 0.000 2.513 122 D HA 0.381 5.021 4.640 -0.000 0.000 0.222 122 D C -0.206 176.091 176.300 -0.006 0.000 1.210 122 D CA 0.289 54.298 54.000 0.016 0.000 0.825 122 D CB 0.735 41.550 40.800 0.025 0.000 1.037 122 D HN 0.349 nan 8.370 nan 0.000 0.506 123 T N -0.005 114.534 114.554 -0.026 0.000 3.193 123 T HA 0.672 5.022 4.350 -0.000 0.000 0.332 123 T C -1.407 173.175 174.700 -0.197 0.000 1.208 123 T CA -0.837 61.156 62.100 -0.179 0.000 1.080 123 T CB 1.738 70.387 68.868 -0.365 0.000 1.180 123 T HN 0.164 nan 8.240 nan 0.000 0.469 124 A N 2.939 125.653 122.820 -0.177 0.000 2.291 124 A HA 0.752 5.072 4.320 -0.000 0.000 0.311 124 A C -1.231 176.344 177.584 -0.015 0.000 1.224 124 A CA -0.613 51.426 52.037 0.004 0.000 0.821 124 A CB 0.431 19.603 19.000 0.286 0.000 1.172 124 A HN 0.857 nan 8.150 nan 0.000 0.494 125 Y N 1.478 121.802 120.300 0.040 0.000 2.326 125 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 125 Y C -0.568 175.259 175.900 -0.121 0.000 1.023 125 Y CA -0.238 57.861 58.100 -0.001 0.000 1.143 125 Y CB 1.349 39.593 38.460 -0.360 0.000 1.183 125 Y HN 0.603 nan 8.280 nan 0.000 0.485 126 F N 1.290 121.332 119.950 0.154 0.000 2.482 126 F HA 0.598 5.125 4.527 -0.000 0.000 0.331 126 F C 0.451 176.284 175.800 0.056 0.000 1.115 126 F CA -1.216 56.748 58.000 -0.060 0.000 0.955 126 F CB 2.210 40.949 39.000 -0.436 0.000 1.136 126 F HN 0.540 nan 8.300 nan 0.000 0.452 127 G N 2.347 111.232 108.800 0.142 0.000 3.764 127 G HA2 0.596 4.555 3.960 -0.000 0.000 0.333 127 G HA3 0.596 4.555 3.960 -0.000 0.000 0.333 127 G C -1.032 173.926 174.900 0.098 0.000 1.551 127 G CA -0.547 44.643 45.100 0.150 0.000 0.995 127 G HN 0.852 nan 8.290 nan 0.000 0.485 128 A N 2.291 125.140 122.820 0.047 0.000 2.309 128 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 128 A C 0.319 177.876 177.584 -0.044 0.000 1.165 128 A CA -0.694 51.395 52.037 0.086 0.000 0.821 128 A CB 0.457 19.604 19.000 0.245 0.000 1.102 128 A HN 0.693 nan 8.150 nan 0.000 0.500 129 E N 1.987 122.238 120.200 0.086 0.000 2.149 129 E HA 0.580 4.930 4.350 -0.000 0.000 0.255 129 E C -0.460 176.290 176.600 0.249 0.000 0.888 129 E CA -0.653 55.793 56.400 0.076 0.000 0.742 129 E CB 1.372 31.150 29.700 0.129 0.000 1.164 129 E HN 0.580 nan 8.360 nan 0.000 0.422 130 A N 4.257 127.215 122.820 0.229 0.000 2.276 130 A HA 0.261 4.581 4.320 -0.000 0.000 0.300 130 A C -0.167 177.775 177.584 0.595 0.000 1.235 130 A CA -0.624 51.692 52.037 0.464 0.000 0.867 130 A CB 0.445 19.827 19.000 0.637 0.000 1.137 130 A HN 0.714 nan 8.150 nan 0.000 0.527 131 E N 0.847 121.284 120.200 0.394 0.000 2.283 131 E HA 0.629 4.979 4.350 -0.000 0.000 0.271 131 E C -0.872 175.747 176.600 0.031 0.000 1.031 131 E CA -0.158 56.316 56.400 0.123 0.000 0.868 131 E CB 1.352 31.076 29.700 0.039 0.000 1.094 131 E HN 0.648 nan 8.360 nan 0.000 0.401 132 F N -1.224 118.513 119.950 -0.355 0.000 2.711 132 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 132 F C -1.659 173.815 175.800 -0.543 0.000 1.141 132 F CA -1.251 56.383 58.000 -0.610 0.000 0.941 132 F CB 0.883 39.104 39.000 -1.299 0.000 1.349 132 F HN 0.275 nan 8.300 nan 0.000 0.464 133 Y N 1.606 121.797 120.300 -0.182 0.000 2.409 133 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 133 Y C -0.289 175.402 175.900 -0.348 0.000 1.033 133 Y CA -0.902 56.975 58.100 -0.371 0.000 1.094 133 Y CB 2.024 40.218 38.460 -0.445 0.000 1.210 133 Y HN 0.480 nan 8.280 nan 0.000 0.456 134 I N 4.702 125.049 120.570 -0.371 0.000 2.328 134 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 134 I C -0.896 175.007 176.117 -0.357 0.000 1.012 134 I CA -0.140 60.987 61.300 -0.289 0.000 1.195 134 I CB 0.454 38.199 38.000 -0.424 0.000 1.350 134 I HN 0.422 nan 8.210 nan 0.000 0.464 135 F N 3.593 123.621 119.950 0.130 0.000 2.613 135 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 135 F C 1.223 177.103 175.800 0.134 0.000 1.066 135 F CA -0.577 57.519 58.000 0.158 0.000 1.002 135 F CB 1.433 40.521 39.000 0.146 0.000 1.319 135 F HN 0.397 nan 8.300 nan 0.000 0.495 136 D N -0.667 119.959 120.400 0.376 0.000 2.422 136 D HA 0.077 4.716 4.640 -0.000 0.000 0.218 136 D C -0.148 176.231 176.300 0.133 0.000 1.047 136 D CA 0.775 54.891 54.000 0.195 0.000 0.885 136 D CB 0.741 41.636 40.800 0.159 0.000 1.035 136 D HN 0.393 nan 8.370 nan 0.000 0.502 137 S N -0.510 115.288 115.700 0.164 0.000 2.565 137 S HA 0.561 5.031 4.470 -0.000 0.000 0.269 137 S C -1.221 173.406 174.600 0.045 0.000 1.153 137 S CA -0.839 57.413 58.200 0.085 0.000 0.835 137 S CB 2.813 66.047 63.200 0.057 0.000 1.122 137 S HN -0.094 nan 8.310 nan 0.000 0.462 138 V N 1.469 121.409 119.914 0.044 0.000 2.789 138 V HA 0.843 4.963 4.120 -0.000 0.000 0.300 138 V C -1.294 174.816 176.094 0.027 0.000 1.184 138 V CA 0.481 62.807 62.300 0.043 0.000 0.930 138 V CB 1.652 33.533 31.823 0.097 0.000 1.041 138 V HN 1.785 nan 8.190 nan 0.000 0.430 139 S N 6.123 121.843 115.700 0.033 0.000 2.556 139 S HA 1.012 5.482 4.470 -0.000 0.000 0.271 139 S C -1.054 173.388 174.600 -0.264 0.000 1.135 139 S CA -0.592 57.526 58.200 -0.136 0.000 0.858 139 S CB 2.080 65.334 63.200 0.089 0.000 1.114 139 S HN 1.982 nan 8.310 nan 0.000 0.468 140 F N -1.274 118.373 119.950 -0.505 0.000 2.799 140 F HA 0.839 5.366 4.527 -0.000 0.000 0.316 140 F C -1.843 173.561 175.800 -0.660 0.000 1.155 140 F CA -0.864 56.522 58.000 -1.022 0.000 0.916 140 F CB 0.517 39.231 39.000 -0.476 0.000 1.294 140 F HN 0.828 nan 8.300 nan 0.000 0.447 141 D N -0.351 119.827 120.400 -0.370 0.000 2.671 141 D HA 0.580 5.219 4.640 -0.000 0.000 0.273 141 D C -1.807 174.506 176.300 0.022 0.000 1.264 141 D CA -0.599 53.382 54.000 -0.032 0.000 0.788 141 D CB 1.574 42.407 40.800 0.055 0.000 1.324 141 D HN 0.755 nan 8.370 nan 0.000 0.424 142 S N -0.292 115.438 115.700 0.050 0.000 2.776 142 S HA 0.655 5.125 4.470 -0.000 0.000 0.284 142 S C -1.059 173.565 174.600 0.041 0.000 1.160 142 S CA -0.668 57.555 58.200 0.038 0.000 1.051 142 S CB 0.356 63.569 63.200 0.022 0.000 1.037 142 S HN 0.498 nan 8.310 nan 0.000 0.485 143 R N 1.791 122.317 120.500 0.043 0.000 2.960 143 R HA 0.741 5.081 4.340 -0.000 0.000 0.249 143 R C 1.286 177.605 176.300 0.031 0.000 1.192 143 R CA -0.390 55.731 56.100 0.035 0.000 1.035 143 R CB 0.574 30.896 30.300 0.037 0.000 1.234 143 R HN 0.575 nan 8.270 nan 0.000 0.493 144 A N 0.951 123.788 122.820 0.029 0.000 1.930 144 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 144 A C 1.221 178.829 177.584 0.041 0.000 1.175 144 A CA 1.762 53.820 52.037 0.035 0.000 0.627 144 A CB -0.467 18.551 19.000 0.030 0.000 0.815 144 A HN 0.788 nan 8.150 nan 0.000 0.443 145 N N -0.928 117.785 118.700 0.023 0.000 2.205 145 N HA 0.307 5.046 4.740 -0.000 0.000 0.201 145 N C 0.384 175.864 175.510 -0.050 0.000 1.128 145 N CA 0.942 53.997 53.050 0.008 0.000 0.867 145 N CB 0.592 39.084 38.487 0.008 0.000 0.996 145 N HN 0.427 nan 8.380 nan 0.000 0.503 146 G N -1.114 107.661 108.800 -0.041 0.000 2.466 146 G HA2 0.451 4.411 3.960 -0.000 0.000 0.291 146 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 146 G C -2.113 172.784 174.900 -0.005 0.000 1.460 146 G CA -0.419 44.633 45.100 -0.079 0.000 0.791 146 G HN 0.163 nan 8.290 nan 0.000 0.505 147 S N -1.143 114.562 115.700 0.008 0.000 2.547 147 S HA 0.880 5.350 4.470 -0.000 0.000 0.270 147 S C -1.450 173.246 174.600 0.161 0.000 1.150 147 S CA -0.420 57.825 58.200 0.075 0.000 0.850 147 S CB 1.207 64.420 63.200 0.022 0.000 1.118 147 S HN 1.929 nan 8.310 nan 0.000 0.461 148 F N 1.944 121.899 119.950 0.010 0.000 2.773 148 F HA 0.859 5.386 4.527 -0.000 0.000 0.314 148 F C -2.023 173.858 175.800 0.136 0.000 1.160 148 F CA -1.117 56.881 58.000 -0.003 0.000 0.920 148 F CB 0.853 39.810 39.000 -0.071 0.000 1.323 148 F HN 0.754 nan 8.300 nan 0.000 0.457 149 Y N -0.068 120.112 120.300 -0.201 0.000 2.592 149 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 149 Y C -1.930 173.986 175.900 0.025 0.000 1.136 149 Y CA -1.118 56.824 58.100 -0.264 0.000 1.042 149 Y CB 1.770 40.102 38.460 -0.214 0.000 1.325 149 Y HN 1.036 nan 8.280 nan 0.000 0.457 150 E N 2.867 123.095 120.200 0.047 0.000 2.406 150 E HA 0.549 4.899 4.350 -0.000 0.000 0.297 150 E C -2.009 174.553 176.600 -0.063 0.000 0.917 150 E CA -0.948 55.399 56.400 -0.088 0.000 0.795 150 E CB 2.247 31.949 29.700 0.002 0.000 1.285 150 E HN 0.977 nan 8.360 nan 0.000 0.400 151 V N 0.879 120.650 119.914 -0.239 0.000 2.547 151 V HA 0.765 4.885 4.120 -0.000 0.000 0.299 151 V C -0.421 175.495 176.094 -0.297 0.000 1.040 151 V CA -0.520 61.490 62.300 -0.483 0.000 0.913 151 V CB 1.794 32.907 31.823 -1.183 0.000 0.992 151 V HN 0.673 nan 8.190 nan 0.000 0.449 152 D N 1.870 122.241 120.400 -0.048 0.000 2.756 152 D HA 0.797 5.437 4.640 -0.000 0.000 0.226 152 D C -1.052 175.543 176.300 0.493 0.000 1.186 152 D CA -0.127 54.054 54.000 0.302 0.000 0.845 152 D CB 2.476 43.395 40.800 0.198 0.000 1.610 152 D HN 1.139 nan 8.370 nan 0.000 0.465 153 A N 2.790 125.926 122.820 0.528 0.000 2.414 153 A HA 0.400 4.720 4.320 -0.000 0.000 0.286 153 A C 1.210 178.849 177.584 0.091 0.000 1.073 153 A CA -0.543 51.698 52.037 0.341 0.000 0.727 153 A CB 0.392 19.615 19.000 0.371 0.000 1.215 153 A HN 0.582 nan 8.150 nan 0.000 0.430 154 I N 1.654 122.265 120.570 0.068 0.000 2.121 154 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 154 I C 2.068 178.131 176.117 -0.090 0.000 1.047 154 I CA 2.308 63.602 61.300 -0.009 0.000 1.308 154 I CB -0.227 37.766 38.000 -0.011 0.000 1.015 154 I HN 0.685 nan 8.210 nan 0.000 0.410 155 S N 0.431 116.073 115.700 -0.097 0.000 2.618 155 S HA 0.328 4.798 4.470 -0.000 0.000 0.242 155 S C 0.774 175.232 174.600 -0.238 0.000 0.972 155 S CA -0.299 57.819 58.200 -0.136 0.000 1.004 155 S CB -0.620 62.516 63.200 -0.107 0.000 0.778 155 S HN 0.389 nan 8.310 nan 0.000 0.459 156 G N 1.504 109.991 108.800 -0.523 0.000 2.491 156 G HA2 0.246 4.206 3.960 -0.000 0.000 0.242 156 G HA3 0.246 4.206 3.960 -0.000 0.000 0.242 156 G C 0.871 175.094 174.900 -1.128 0.000 1.266 156 G CA -0.697 43.671 45.100 -1.220 0.000 0.844 156 G HN 0.656 nan 8.290 nan 0.000 0.571 157 W N 0.901 121.765 121.300 -0.727 0.000 2.538 157 W HA -0.056 4.604 4.660 -0.000 0.000 0.254 157 W C 1.092 177.520 176.519 -0.153 0.000 1.249 157 W CA 0.472 57.645 57.345 -0.286 0.000 1.253 157 W CB -0.715 28.719 29.460 -0.043 0.000 1.130 157 W HN 0.810 nan 8.180 nan 0.000 0.618 158 W N 1.318 122.504 121.300 -0.189 0.000 3.256 158 W HA 0.282 4.942 4.660 -0.000 0.000 0.269 158 W C 0.734 177.228 176.519 -0.042 0.000 1.310 158 W CA 0.012 57.281 57.345 -0.126 0.000 1.673 158 W CB -1.396 27.837 29.460 -0.378 0.000 1.115 158 W HN -0.308 nan 8.180 nan 0.000 0.686 159 N N 1.024 119.518 118.700 -0.343 0.000 2.273 159 N HA -0.026 4.714 4.740 -0.000 0.000 0.231 159 N C 1.505 176.965 175.510 -0.084 0.000 1.134 159 N CA 1.127 54.073 53.050 -0.173 0.000 0.856 159 N CB -0.032 38.294 38.487 -0.268 0.000 1.068 159 N HN 0.341 nan 8.380 nan 0.000 0.510 160 T N -3.192 111.342 114.554 -0.034 0.000 2.833 160 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 160 T C 1.837 176.536 174.700 -0.002 0.000 1.054 160 T CA 1.329 63.422 62.100 -0.012 0.000 1.135 160 T CB -0.308 68.570 68.868 0.017 0.000 0.869 160 T HN 0.164 nan 8.240 nan 0.000 0.466 161 G N 0.895 109.704 108.800 0.015 0.000 2.985 161 G HA2 0.486 4.446 3.960 -0.000 0.000 0.209 161 G HA3 0.486 4.446 3.960 -0.000 0.000 0.209 161 G C 0.581 175.487 174.900 0.010 0.000 1.165 161 G CA -0.004 45.106 45.100 0.017 0.000 0.776 161 G HN 0.856 nan 8.290 nan 0.000 0.541 162 A N 0.326 123.147 122.820 0.002 0.000 2.546 162 A HA 0.555 4.874 4.320 -0.000 0.000 0.243 162 A C 1.765 179.347 177.584 -0.002 0.000 1.063 162 A CA 0.589 52.626 52.037 0.000 0.000 0.757 162 A CB 0.514 19.509 19.000 -0.008 0.000 0.991 162 A HN 0.685 nan 8.150 nan 0.000 0.503 163 A N 2.587 125.407 122.820 -0.000 0.000 1.873 163 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 163 A C 1.458 179.040 177.584 -0.003 0.000 1.186 163 A CA 2.018 54.054 52.037 -0.001 0.000 0.616 163 A CB -0.631 18.369 19.000 -0.001 0.000 0.823 163 A HN 1.513 nan 8.150 nan 0.000 0.442 164 T N -4.087 110.465 114.554 -0.004 0.000 2.864 164 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 164 T C -0.628 174.067 174.700 -0.008 0.000 1.082 164 T CA -0.970 61.127 62.100 -0.006 0.000 1.009 164 T CB 1.749 70.613 68.868 -0.006 0.000 1.234 164 T HN 0.104 nan 8.240 nan 0.000 0.526 165 E N -0.325 119.870 120.200 -0.009 0.000 2.446 165 E HA 0.616 4.966 4.350 -0.000 0.000 0.251 165 E C 1.657 178.252 176.600 -0.009 0.000 1.087 165 E CA -0.491 55.902 56.400 -0.012 0.000 0.937 165 E CB 0.723 30.413 29.700 -0.016 0.000 1.254 165 E HN 0.806 nan 8.360 nan 0.000 0.479 166 A N 0.815 123.630 122.820 -0.008 0.000 1.997 166 A HA -0.238 4.081 4.320 -0.000 0.000 0.221 166 A C 1.214 178.793 177.584 -0.009 0.000 1.172 166 A CA 2.589 54.623 52.037 -0.003 0.000 0.645 166 A CB -0.472 18.528 19.000 -0.000 0.000 0.813 166 A HN 0.600 nan 8.150 nan 0.000 0.454 167 D N -3.184 117.209 120.400 -0.012 0.000 2.469 167 D HA 0.046 4.686 4.640 -0.000 0.000 0.240 167 D C 0.118 176.411 176.300 -0.012 0.000 1.087 167 D CA 0.052 54.044 54.000 -0.013 0.000 0.876 167 D CB -0.212 40.578 40.800 -0.016 0.000 1.160 167 D HN 0.304 nan 8.370 nan 0.000 0.497 168 N N 0.684 119.384 118.700 -0.001 0.000 2.549 168 N HA 0.202 4.942 4.740 -0.000 0.000 0.281 168 N C -0.217 175.300 175.510 0.012 0.000 1.084 168 N CA -0.313 52.736 53.050 -0.001 0.000 0.862 168 N CB 1.603 40.086 38.487 -0.006 0.000 1.333 168 N HN -0.111 nan 8.380 nan 0.000 0.523 169 R N 2.023 122.538 120.500 0.025 0.000 2.334 169 R HA 0.271 4.611 4.340 -0.000 0.000 0.220 169 R C 1.032 177.400 176.300 0.114 0.000 0.917 169 R CA 0.293 56.431 56.100 0.062 0.000 1.073 169 R CB -0.009 30.327 30.300 0.059 0.000 1.056 169 R HN 0.789 nan 8.270 nan 0.000 0.506 170 G N 0.897 109.732 108.800 0.059 0.000 2.562 170 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.250 170 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.250 170 G C -0.188 174.783 174.900 0.118 0.000 1.269 170 G CA 0.019 45.135 45.100 0.025 0.000 0.919 170 G HN 0.416 nan 8.290 nan 0.000 0.574 171 Y N -0.681 119.612 120.300 -0.011 0.000 4.177 171 Y HA -0.238 4.311 4.550 -0.000 0.000 0.227 171 Y C 1.988 177.874 175.900 -0.023 0.000 1.154 171 Y CA 1.748 59.843 58.100 -0.007 0.000 1.887 171 Y CB -1.547 36.910 38.460 -0.005 0.000 1.594 171 Y HN 0.603 nan 8.280 nan 0.000 0.668 172 K N -0.479 119.933 120.400 0.019 0.000 2.214 172 K HA 0.190 4.510 4.320 -0.000 0.000 0.201 172 K C 0.701 177.317 176.600 0.026 0.000 1.049 172 K CA 0.769 57.059 56.287 0.005 0.000 0.978 172 K CB 0.236 32.703 32.500 -0.054 0.000 0.842 172 K HN 0.098 nan 8.250 nan 0.000 0.474 173 V N 2.993 122.889 119.914 -0.031 0.000 2.617 173 V HA 0.010 4.130 4.120 -0.000 0.000 0.304 173 V C 0.289 176.249 176.094 -0.224 0.000 1.040 173 V CA -0.230 62.032 62.300 -0.064 0.000 1.149 173 V CB -0.164 31.592 31.823 -0.112 0.000 0.914 173 V HN 0.179 nan 8.190 nan 0.000 0.487 174 R N 2.363 122.760 120.500 -0.173 0.000 2.459 174 R HA 0.457 4.797 4.340 -0.000 0.000 0.281 174 R C -0.671 175.443 176.300 -0.310 0.000 1.050 174 R CA -0.618 55.364 56.100 -0.196 0.000 1.055 174 R CB 0.757 31.015 30.300 -0.069 0.000 1.045 174 R HN 0.819 nan 8.270 nan 0.000 0.495 175 H N 1.366 120.407 119.070 -0.049 0.000 2.488 175 H HA 0.125 4.681 4.556 -0.000 0.000 0.322 175 H C -0.287 174.880 175.328 -0.270 0.000 1.078 175 H CA -0.796 55.175 56.048 -0.129 0.000 1.260 175 H CB 1.042 30.741 29.762 -0.104 0.000 1.425 175 H HN -0.009 nan 8.280 nan 0.000 0.471 176 K N 2.879 123.209 120.400 -0.117 0.000 2.438 176 K HA -0.145 4.175 4.320 -0.000 0.000 0.270 176 K C 1.137 177.551 176.600 -0.311 0.000 1.095 176 K CA 1.341 57.502 56.287 -0.210 0.000 1.174 176 K CB -0.237 32.190 32.500 -0.122 0.000 0.830 176 K HN 1.096 nan 8.250 nan 0.000 0.487 177 G N 3.207 111.722 108.800 -0.475 0.000 3.692 177 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 177 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 177 G C 0.427 174.942 174.900 -0.642 0.000 1.733 177 G CA -0.048 44.786 45.100 -0.442 0.000 1.144 177 G HN 0.884 nan 8.290 nan 0.000 0.602 178 G N -0.428 108.107 108.800 -0.440 0.000 2.225 178 G HA2 0.376 4.336 3.960 -0.000 0.000 0.245 178 G HA3 0.376 4.336 3.960 -0.000 0.000 0.245 178 G C 0.105 174.679 174.900 -0.544 0.000 1.249 178 G CA 0.639 45.505 45.100 -0.388 0.000 0.919 178 G HN 0.639 nan 8.290 nan 0.000 0.486 179 Y N 1.434 121.405 120.300 -0.548 0.000 2.584 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.254 179 Y C 0.241 175.682 175.900 -0.765 0.000 1.177 179 Y CA -1.214 56.472 58.100 -0.689 0.000 1.216 179 Y CB 0.412 38.470 38.460 -0.670 0.000 1.172 179 Y HN 0.520 nan 8.280 nan 0.000 0.529 180 F N 1.217 121.264 119.950 0.161 0.000 2.597 180 F HA 0.425 4.951 4.527 -0.000 0.000 0.336 180 F C -2.087 173.766 175.800 0.087 0.000 1.432 180 F CA -3.043 55.022 58.000 0.107 0.000 1.120 180 F CB -0.587 38.453 39.000 0.066 0.000 1.253 180 F HN -0.116 nan 8.300 nan 0.000 0.546 181 P HA 0.202 nan 4.420 nan 0.000 0.269 181 P C 0.161 177.549 177.300 0.146 0.000 1.209 181 P CA -0.045 63.153 63.100 0.163 0.000 0.776 181 P CB 1.748 33.556 31.700 0.180 0.000 0.876 182 V N -0.530 119.448 119.914 0.107 0.000 3.385 182 V HA 0.547 4.667 4.120 -0.000 0.000 0.301 182 V C 0.555 176.680 176.094 0.052 0.000 1.082 182 V CA -0.756 61.587 62.300 0.072 0.000 1.085 182 V CB -0.546 31.305 31.823 0.046 0.000 1.152 182 V HN 0.797 nan 8.190 nan 0.000 0.465 183 A N 2.082 124.910 122.820 0.013 0.000 2.466 183 A HA 0.466 4.786 4.320 -0.000 0.000 0.238 183 A C -0.594 176.933 177.584 -0.095 0.000 1.074 183 A CA -0.361 51.651 52.037 -0.041 0.000 0.774 183 A CB -0.566 18.402 19.000 -0.053 0.000 1.015 183 A HN 0.959 nan 8.150 nan 0.000 0.498 184 P HA 0.020 nan 4.420 nan 0.000 0.249 184 P C 0.394 177.605 177.300 -0.147 0.000 1.229 184 P CA 0.416 63.334 63.100 -0.304 0.000 0.788 184 P CB -0.010 31.326 31.700 -0.608 0.000 1.072 185 N N 0.414 119.139 118.700 0.042 0.000 2.223 185 N HA -0.117 4.622 4.740 -0.000 0.000 0.185 185 N C 0.685 176.267 175.510 0.119 0.000 1.016 185 N CA 0.902 54.071 53.050 0.199 0.000 0.863 185 N CB -0.339 38.300 38.487 0.253 0.000 0.983 185 N HN 0.116 nan 8.380 nan 0.000 0.429 186 D N 0.539 120.989 120.400 0.083 0.000 2.393 186 D HA 0.058 4.697 4.640 -0.000 0.000 0.232 186 D C 0.260 176.565 176.300 0.009 0.000 1.192 186 D CA 0.074 54.130 54.000 0.094 0.000 0.882 186 D CB 0.494 41.353 40.800 0.099 0.000 1.038 186 D HN 0.108 nan 8.370 nan 0.000 0.499 187 Q N 2.803 122.565 119.800 -0.063 0.000 2.425 187 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 187 Q C 0.089 175.806 176.000 -0.473 0.000 0.933 187 Q CA 0.482 56.092 55.803 -0.323 0.000 0.939 187 Q CB 0.458 28.886 28.738 -0.517 0.000 1.044 187 Q HN 0.675 nan 8.270 nan 0.000 0.513 188 Y N -0.998 119.306 120.300 0.008 0.000 2.681 188 Y HA 0.105 4.655 4.550 -0.000 0.000 0.267 188 Y C 1.714 177.622 175.900 0.014 0.000 1.166 188 Y CA -0.331 57.775 58.100 0.010 0.000 1.209 188 Y CB 0.189 38.653 38.460 0.007 0.000 1.161 188 Y HN -0.193 nan 8.280 nan 0.000 0.534 189 V N 0.048 120.021 119.914 0.097 0.000 2.231 189 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 189 V C 1.719 177.853 176.094 0.067 0.000 1.054 189 V CA 2.371 64.715 62.300 0.072 0.000 1.015 189 V CB -0.196 31.647 31.823 0.033 0.000 0.638 189 V HN 0.372 nan 8.190 nan 0.000 0.444 190 D N -0.495 119.932 120.400 0.046 0.000 2.178 190 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 190 D C 2.054 178.393 176.300 0.066 0.000 0.974 190 D CA 0.859 54.885 54.000 0.044 0.000 0.841 190 D CB -0.211 40.602 40.800 0.022 0.000 0.953 190 D HN 0.314 nan 8.370 nan 0.000 0.478 191 L N 0.441 121.721 121.223 0.095 0.000 2.027 191 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 191 L C 2.363 179.302 176.870 0.115 0.000 1.074 191 L CA 1.166 56.075 54.840 0.115 0.000 0.745 191 L CB -0.010 42.155 42.059 0.177 0.000 0.898 191 L HN -0.031 nan 8.230 nan 0.000 0.433 192 R N -0.261 120.317 120.500 0.131 0.000 2.096 192 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 192 R C 1.758 178.116 176.300 0.096 0.000 1.127 192 R CA 1.539 57.712 56.100 0.122 0.000 0.968 192 R CB -0.278 30.088 30.300 0.110 0.000 0.861 192 R HN 0.447 nan 8.270 nan 0.000 0.440 193 D N 0.543 120.991 120.400 0.079 0.000 2.144 193 D HA -0.114 4.525 4.640 -0.000 0.000 0.200 193 D C 1.665 178.001 176.300 0.059 0.000 0.978 193 D CA 1.227 55.265 54.000 0.064 0.000 0.833 193 D CB 0.031 40.862 40.800 0.051 0.000 0.961 193 D HN 0.187 nan 8.370 nan 0.000 0.470 194 K N -0.053 120.384 120.400 0.062 0.000 2.057 194 K HA -0.023 4.296 4.320 -0.000 0.000 0.206 194 K C 2.260 178.897 176.600 0.061 0.000 1.050 194 K CA 0.846 57.169 56.287 0.060 0.000 0.935 194 K CB -0.048 32.493 32.500 0.068 0.000 0.715 194 K HN 0.128 nan 8.250 nan 0.000 0.439 195 M N 0.318 119.956 119.600 0.063 0.000 2.086 195 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 195 M C 2.220 178.539 176.300 0.030 0.000 1.067 195 M CA 1.248 56.572 55.300 0.040 0.000 1.116 195 M CB -0.329 32.294 32.600 0.038 0.000 1.348 195 M HN 0.110 nan 8.290 nan 0.000 0.407 196 L N 0.117 121.374 121.223 0.057 0.000 2.093 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 196 L C 2.269 179.167 176.870 0.045 0.000 1.085 196 L CA 1.956 56.832 54.840 0.060 0.000 0.755 196 L CB -0.940 41.169 42.059 0.083 0.000 0.904 196 L HN 0.209 nan 8.230 nan 0.000 0.435 197 T N 0.010 114.589 114.554 0.043 0.000 2.746 197 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 197 T C 1.713 176.426 174.700 0.022 0.000 1.039 197 T CA 1.507 63.627 62.100 0.034 0.000 1.142 197 T CB -0.298 68.588 68.868 0.030 0.000 0.866 197 T HN 0.354 nan 8.240 nan 0.000 0.444 198 N N 1.130 119.838 118.700 0.014 0.000 2.188 198 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 198 N C 1.854 177.372 175.510 0.012 0.000 1.018 198 N CA 0.747 53.790 53.050 -0.011 0.000 0.858 198 N CB -0.486 38.000 38.487 -0.001 0.000 0.989 198 N HN 0.345 nan 8.380 nan 0.000 0.426 199 L N 0.519 121.739 121.223 -0.005 0.000 2.027 199 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 199 L C 2.131 179.105 176.870 0.173 0.000 1.074 199 L CA 0.878 55.700 54.840 -0.031 0.000 0.745 199 L CB -0.366 41.522 42.059 -0.285 0.000 0.898 199 L HN 0.089 nan 8.230 nan 0.000 0.433 200 I N 0.102 120.734 120.570 0.104 0.000 2.286 200 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 200 I C 1.937 178.103 176.117 0.082 0.000 1.115 200 I CA 1.063 62.429 61.300 0.109 0.000 1.392 200 I CB -0.371 37.674 38.000 0.075 0.000 1.065 200 I HN 0.351 nan 8.210 nan 0.000 0.418 201 N N 0.150 118.883 118.700 0.055 0.000 2.459 201 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 201 N C 1.238 176.765 175.510 0.028 0.000 1.046 201 N CA 0.745 53.809 53.050 0.024 0.000 0.904 201 N CB -0.004 38.479 38.487 -0.008 0.000 0.964 201 N HN 0.133 nan 8.380 nan 0.000 0.444 202 S N -0.621 115.131 115.700 0.087 0.000 2.618 202 S HA 0.317 4.787 4.470 -0.000 0.000 0.242 202 S C 1.193 175.813 174.600 0.033 0.000 0.972 202 S CA 0.137 58.392 58.200 0.093 0.000 1.004 202 S CB 0.147 63.464 63.200 0.196 0.000 0.778 202 S HN 0.512 nan 8.310 nan 0.000 0.459 203 G N 1.203 110.008 108.800 0.009 0.000 2.162 203 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.260 203 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.260 203 G C 0.012 174.824 174.900 -0.147 0.000 0.976 203 G CA -0.335 44.713 45.100 -0.086 0.000 0.655 203 G HN 0.492 nan 8.290 nan 0.000 0.533 204 F N 1.133 121.023 119.950 -0.100 0.000 2.538 204 F HA 0.390 4.917 4.527 -0.000 0.000 0.371 204 F C 1.190 176.939 175.800 -0.085 0.000 1.087 204 F CA -0.530 57.387 58.000 -0.138 0.000 1.250 204 F CB 0.556 39.444 39.000 -0.188 0.000 1.110 204 F HN -0.067 nan 8.300 nan 0.000 0.570 205 I N 5.729 126.314 120.570 0.025 0.000 2.337 205 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 205 I C -0.248 175.866 176.117 -0.005 0.000 1.046 205 I CA -0.258 61.036 61.300 -0.010 0.000 1.324 205 I CB 0.690 38.633 38.000 -0.095 0.000 1.409 205 I HN 0.324 nan 8.210 nan 0.000 0.494 206 L N 7.629 128.905 121.223 0.089 0.000 2.387 206 L HA 0.366 4.706 4.340 -0.000 0.000 0.259 206 L C 0.834 177.873 176.870 0.281 0.000 1.050 206 L CA 0.174 55.136 54.840 0.204 0.000 0.922 206 L CB 0.957 43.120 42.059 0.173 0.000 1.280 206 L HN 0.674 nan 8.230 nan 0.000 0.449 207 E N 0.988 121.461 120.200 0.455 0.000 2.357 207 E HA 0.161 4.511 4.350 -0.000 0.000 0.190 207 E C 0.537 177.134 176.600 -0.005 0.000 1.022 207 E CA -0.239 56.267 56.400 0.177 0.000 1.068 207 E CB 0.807 30.573 29.700 0.110 0.000 1.465 207 E HN 0.395 nan 8.360 nan 0.000 0.503 208 K N 0.612 120.871 120.400 -0.236 0.000 2.797 208 K HA 0.076 4.396 4.320 -0.000 0.000 0.307 208 K C 1.085 177.308 176.600 -0.628 0.000 1.072 208 K CA 0.378 56.408 56.287 -0.428 0.000 0.981 208 K CB -0.391 31.880 32.500 -0.381 0.000 1.078 208 K HN 0.166 nan 8.250 nan 0.000 0.459 209 G N 2.540 111.014 108.800 -0.543 0.000 3.100 209 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.246 209 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.246 209 G C -0.350 174.100 174.900 -0.749 0.000 0.898 209 G CA 0.163 44.984 45.100 -0.465 0.000 1.934 209 G HN 0.320 nan 8.290 nan 0.000 0.600 210 H N 0.629 119.559 119.070 -0.233 0.000 2.652 210 H HA 0.329 4.885 4.556 -0.000 0.000 0.298 210 H C -0.014 175.309 175.328 -0.008 0.000 1.076 210 H CA -0.307 55.638 56.048 -0.172 0.000 1.360 210 H CB 0.446 30.201 29.762 -0.011 0.000 1.421 210 H HN 0.539 nan 8.280 nan 0.000 0.464 211 H N 0.428 119.555 119.070 0.095 0.000 2.731 211 H HA 0.291 4.847 4.556 -0.000 0.000 0.368 211 H C -0.171 175.176 175.328 0.033 0.000 1.168 211 H CA -0.939 55.126 56.048 0.029 0.000 1.181 211 H CB 2.509 32.244 29.762 -0.045 0.000 1.743 211 H HN 0.524 nan 8.280 nan 0.000 0.547 212 E N 2.216 122.505 120.200 0.147 0.000 2.114 212 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 212 E C -1.637 174.962 176.600 -0.002 0.000 0.896 212 E CA -0.596 55.855 56.400 0.084 0.000 0.750 212 E CB 1.521 31.271 29.700 0.082 0.000 1.121 212 E HN 0.253 nan 8.360 nan 0.000 0.413 213 V N 3.436 123.315 119.914 -0.058 0.000 2.823 213 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 213 V C -0.496 175.507 176.094 -0.151 0.000 1.072 213 V CA -0.143 62.046 62.300 -0.185 0.000 0.937 213 V CB 1.975 33.564 31.823 -0.390 0.000 1.013 213 V HN 0.710 nan 8.190 nan 0.000 0.430 214 G N 2.222 110.974 108.800 -0.080 0.000 2.620 214 G HA2 0.603 4.563 3.960 -0.000 0.000 0.301 214 G HA3 0.603 4.563 3.960 -0.000 0.000 0.301 214 G C -1.346 173.663 174.900 0.181 0.000 1.347 214 G CA -0.309 44.782 45.100 -0.015 0.000 0.971 214 G HN 1.008 nan 8.290 nan 0.000 0.488 215 S N 0.674 116.435 115.700 0.100 0.000 2.673 215 S HA 0.601 5.071 4.470 -0.000 0.000 0.256 215 S C 0.808 175.426 174.600 0.031 0.000 1.141 215 S CA 0.972 59.258 58.200 0.143 0.000 1.109 215 S CB -0.018 63.254 63.200 0.121 0.000 1.101 215 S HN 2.558 nan 8.310 nan 0.000 0.471 216 G N 4.216 113.094 108.800 0.131 0.000 2.561 216 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.289 216 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.289 216 G C 0.936 175.919 174.900 0.138 0.000 1.169 216 G CA 0.308 45.525 45.100 0.195 0.000 0.980 216 G HN 1.609 nan 8.290 nan 0.000 0.550 217 G N 0.262 109.104 108.800 0.071 0.000 2.880 217 G HA2 0.364 4.324 3.960 -0.000 0.000 0.209 217 G HA3 0.364 4.324 3.960 -0.000 0.000 0.209 217 G C 0.798 175.396 174.900 -0.504 0.000 1.157 217 G CA 1.321 46.249 45.100 -0.286 0.000 0.779 217 G HN 0.796 nan 8.290 nan 0.000 0.539 218 Q N 0.190 119.662 119.800 -0.547 0.000 2.299 218 Q HA 0.609 4.949 4.340 -0.000 0.000 0.246 218 Q C -0.556 175.026 176.000 -0.697 0.000 0.935 218 Q CA -0.300 54.923 55.803 -0.967 0.000 0.887 218 Q CB 1.271 29.359 28.738 -1.084 0.000 1.223 218 Q HN 0.203 nan 8.270 nan 0.000 0.439 219 A N 2.895 125.145 122.820 -0.949 0.000 2.609 219 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 219 A C -1.717 175.324 177.584 -0.905 0.000 1.096 219 A CA -0.599 50.930 52.037 -0.846 0.000 0.684 219 A CB 2.128 20.621 19.000 -0.845 0.000 1.282 219 A HN 0.753 nan 8.150 nan 0.000 0.412 220 E N 0.413 120.377 120.200 -0.393 0.000 2.354 220 E HA 0.552 4.902 4.350 -0.000 0.000 0.283 220 E C -2.083 174.593 176.600 0.126 0.000 0.938 220 E CA -0.431 55.939 56.400 -0.050 0.000 0.777 220 E CB 1.544 31.227 29.700 -0.027 0.000 1.222 220 E HN 0.568 nan 8.360 nan 0.000 0.423 221 I N 4.806 125.593 120.570 0.360 0.000 2.521 221 I HA 0.207 4.377 4.170 -0.000 0.000 0.277 221 I C -0.230 176.038 176.117 0.252 0.000 1.054 221 I CA -0.991 60.502 61.300 0.322 0.000 1.117 221 I CB 0.921 39.170 38.000 0.415 0.000 1.217 221 I HN 0.390 nan 8.210 nan 0.000 0.469 222 N N 6.686 125.440 118.700 0.091 0.000 2.530 222 N HA 0.308 5.048 4.740 -0.000 0.000 0.277 222 N C -1.129 174.353 175.510 -0.047 0.000 1.168 222 N CA 0.033 53.024 53.050 -0.098 0.000 0.979 222 N CB 1.343 39.770 38.487 -0.099 0.000 1.141 222 N HN 0.471 nan 8.380 nan 0.000 0.459 223 Y N -2.097 118.114 120.300 -0.148 0.000 2.669 223 Y HA 0.416 4.966 4.550 -0.000 0.000 0.335 223 Y C 0.249 175.802 175.900 -0.578 0.000 1.116 223 Y CA -1.484 56.377 58.100 -0.398 0.000 1.081 223 Y CB 0.454 38.888 38.460 -0.044 0.000 1.297 223 Y HN 0.562 nan 8.280 nan 0.000 0.484 224 Q N 1.597 121.032 119.800 -0.609 0.000 2.361 224 Q HA 0.224 4.564 4.340 -0.000 0.000 0.276 224 Q C -0.468 175.440 176.000 -0.153 0.000 1.022 224 Q CA -0.521 55.059 55.803 -0.372 0.000 0.898 224 Q CB 0.393 28.915 28.738 -0.361 0.000 1.246 224 Q HN 0.605 nan 8.270 nan 0.000 0.410 225 F N 1.848 121.776 119.950 -0.036 0.000 2.527 225 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 225 F C 0.071 175.900 175.800 0.048 0.000 1.258 225 F CA -0.579 57.426 58.000 0.009 0.000 1.314 225 F CB 0.308 39.279 39.000 -0.048 0.000 1.200 225 F HN 0.520 nan 8.300 nan 0.000 0.577 226 N N -1.482 117.454 118.700 0.394 0.000 3.020 226 N HA 0.255 4.995 4.740 -0.000 0.000 0.248 226 N C -1.698 174.176 175.510 0.607 0.000 1.480 226 N CA -0.278 52.984 53.050 0.353 0.000 0.874 226 N CB 2.032 40.655 38.487 0.227 0.000 1.433 226 N HN 0.866 nan 8.380 nan 0.000 0.530 227 S N 0.395 116.392 115.700 0.495 0.000 2.572 227 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 227 S C 1.905 176.669 174.600 0.272 0.000 1.341 227 S CA -0.514 57.869 58.200 0.304 0.000 1.043 227 S CB 0.690 63.979 63.200 0.148 0.000 0.887 227 S HN 0.619 nan 8.310 nan 0.000 0.516 228 L N 1.445 122.811 121.223 0.239 0.000 2.054 228 L HA -0.269 4.071 4.340 -0.000 0.000 0.240 228 L C 2.486 179.428 176.870 0.119 0.000 1.107 228 L CA 2.442 57.353 54.840 0.119 0.000 0.833 228 L CB -0.597 41.487 42.059 0.041 0.000 0.929 228 L HN 0.833 nan 8.230 nan 0.000 0.447 229 L N -0.617 120.632 121.223 0.044 0.000 1.971 229 L HA -0.310 4.029 4.340 -0.000 0.000 0.215 229 L C 2.536 179.455 176.870 0.083 0.000 1.072 229 L CA 2.113 56.969 54.840 0.027 0.000 0.758 229 L CB -1.080 40.899 42.059 -0.132 0.000 0.889 229 L HN 0.413 nan 8.230 nan 0.000 0.433 230 H N -0.454 118.717 119.070 0.169 0.000 2.546 230 H HA 0.156 4.712 4.556 -0.000 0.000 0.277 230 H C 2.088 177.497 175.328 0.135 0.000 1.004 230 H CA 0.868 56.991 56.048 0.125 0.000 1.231 230 H CB -0.368 29.446 29.762 0.087 0.000 1.382 230 H HN 0.569 nan 8.280 nan 0.000 0.580 231 A N 0.607 123.615 122.820 0.313 0.000 1.970 231 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 231 A C 2.588 180.411 177.584 0.398 0.000 1.170 231 A CA 1.055 53.322 52.037 0.384 0.000 0.645 231 A CB -0.406 18.855 19.000 0.436 0.000 0.816 231 A HN 0.378 nan 8.150 nan 0.000 0.447 232 A N -0.095 122.843 122.820 0.197 0.000 1.968 232 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 232 A C 1.746 179.092 177.584 -0.397 0.000 1.169 232 A CA 1.596 53.397 52.037 -0.393 0.000 0.638 232 A CB -0.396 18.099 19.000 -0.841 0.000 0.812 232 A HN 0.434 nan 8.150 nan 0.000 0.446 233 D N 0.283 120.661 120.400 -0.037 0.000 2.117 233 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 233 D C 1.103 177.431 176.300 0.046 0.000 0.982 233 D CA 1.250 55.301 54.000 0.086 0.000 0.828 233 D CB -0.293 40.636 40.800 0.215 0.000 0.967 233 D HN 0.339 nan 8.370 nan 0.000 0.464 234 D N 0.192 120.635 120.400 0.072 0.000 2.178 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 234 D C 1.974 178.445 176.300 0.285 0.000 0.980 234 D CA 0.521 54.565 54.000 0.073 0.000 0.842 234 D CB -0.139 40.690 40.800 0.050 0.000 0.948 234 D HN 0.137 nan 8.370 nan 0.000 0.472 235 M N 0.735 120.478 119.600 0.237 0.000 2.132 235 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 235 M C 1.757 178.134 176.300 0.128 0.000 1.065 235 M CA 1.408 56.850 55.300 0.236 0.000 1.122 235 M CB -0.286 32.374 32.600 0.099 0.000 1.365 235 M HN -0.196 nan 8.290 nan 0.000 0.411 236 Q N -0.108 119.694 119.800 0.003 0.000 2.084 236 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 236 Q C 2.331 178.378 176.000 0.078 0.000 0.978 236 Q CA 1.502 57.295 55.803 -0.018 0.000 0.844 236 Q CB -0.865 27.853 28.738 -0.033 0.000 0.898 236 Q HN 0.556 nan 8.270 nan 0.000 0.426 237 L N -0.171 121.145 121.223 0.155 0.000 2.056 237 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 237 L C 2.423 179.494 176.870 0.335 0.000 1.078 237 L CA 1.448 56.440 54.840 0.254 0.000 0.749 237 L CB -0.410 41.808 42.059 0.265 0.000 0.901 237 L HN 0.221 nan 8.230 nan 0.000 0.433 238 Y N 1.010 121.424 120.300 0.189 0.000 2.097 238 Y HA -0.332 4.218 4.550 -0.000 0.000 0.282 238 Y C 2.588 178.456 175.900 -0.053 0.000 1.152 238 Y CA 2.029 60.090 58.100 -0.065 0.000 1.136 238 Y CB -0.071 38.370 38.460 -0.032 0.000 0.975 238 Y HN 0.047 nan 8.280 nan 0.000 0.498 239 K N -0.956 119.388 120.400 -0.093 0.000 2.097 239 K HA -0.246 4.073 4.320 -0.000 0.000 0.206 239 K C 1.963 178.456 176.600 -0.177 0.000 1.049 239 K CA 1.741 57.801 56.287 -0.379 0.000 0.933 239 K CB -0.583 31.574 32.500 -0.572 0.000 0.717 239 K HN 0.432 nan 8.250 nan 0.000 0.442 240 Y N 1.608 121.812 120.300 -0.160 0.000 2.145 240 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 240 Y C 1.818 177.663 175.900 -0.091 0.000 1.145 240 Y CA 1.306 59.335 58.100 -0.119 0.000 1.148 240 Y CB -0.113 38.318 38.460 -0.048 0.000 0.981 240 Y HN -0.065 nan 8.280 nan 0.000 0.507 241 I N -0.622 119.938 120.570 -0.017 0.000 2.315 241 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 241 I C 1.990 178.003 176.117 -0.174 0.000 1.117 241 I CA 0.652 61.981 61.300 0.049 0.000 1.404 241 I CB -0.320 37.746 38.000 0.110 0.000 1.071 241 I HN 0.234 nan 8.210 nan 0.000 0.419 242 I N 1.095 121.447 120.570 -0.362 0.000 2.202 242 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 242 I C 2.433 178.316 176.117 -0.389 0.000 1.091 242 I CA 1.680 62.680 61.300 -0.500 0.000 1.368 242 I CB -1.164 36.297 38.000 -0.899 0.000 1.058 242 I HN 0.217 nan 8.210 nan 0.000 0.410 243 K N 0.725 120.937 120.400 -0.312 0.000 2.057 243 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 243 K C 1.778 178.194 176.600 -0.307 0.000 1.049 243 K CA 1.852 58.000 56.287 -0.231 0.000 0.931 243 K CB -0.236 32.157 32.500 -0.178 0.000 0.714 243 K HN 0.354 nan 8.250 nan 0.000 0.440 244 N N -0.542 117.765 118.700 -0.655 0.000 2.416 244 N HA -0.050 4.690 4.740 -0.000 0.000 0.177 244 N C 1.343 176.397 175.510 -0.760 0.000 1.036 244 N CA 0.944 53.421 53.050 -0.956 0.000 0.901 244 N CB 0.226 37.568 38.487 -1.908 0.000 0.976 244 N HN 0.063 nan 8.380 nan 0.000 0.444 245 T N -0.035 114.248 114.554 -0.452 0.000 2.812 245 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 245 T C 2.027 176.711 174.700 -0.027 0.000 1.042 245 T CA 1.112 63.192 62.100 -0.034 0.000 1.140 245 T CB -0.277 68.636 68.868 0.074 0.000 0.870 245 T HN 0.296 nan 8.240 nan 0.000 0.445 246 A N 1.242 124.027 122.820 -0.059 0.000 1.877 246 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 246 A C 2.171 179.772 177.584 0.028 0.000 1.186 246 A CA 1.105 53.144 52.037 0.003 0.000 0.620 246 A CB -1.057 17.946 19.000 0.005 0.000 0.822 246 A HN 0.690 nan 8.150 nan 0.000 0.443 247 W N 0.754 121.959 121.300 -0.159 0.000 2.338 247 W HA -0.186 4.474 4.660 -0.000 0.000 0.304 247 W C 1.947 178.411 176.519 -0.092 0.000 1.212 247 W CA 2.014 59.279 57.345 -0.132 0.000 1.264 247 W CB -0.275 29.064 29.460 -0.201 0.000 1.142 247 W HN 0.499 nan 8.180 nan 0.000 0.512 248 Q N -0.659 119.186 119.800 0.075 0.000 2.488 248 Q HA -0.080 4.260 4.340 -0.000 0.000 0.211 248 Q C 0.592 176.594 176.000 0.003 0.000 0.967 248 Q CA 0.639 56.477 55.803 0.057 0.000 0.926 248 Q CB -0.164 28.648 28.738 0.124 0.000 0.992 248 Q HN 0.260 nan 8.270 nan 0.000 0.506 249 N N -0.334 118.353 118.700 -0.021 0.000 2.401 249 N HA 0.100 4.840 4.740 -0.000 0.000 0.264 249 N C 0.085 175.561 175.510 -0.056 0.000 1.238 249 N CA 0.411 53.451 53.050 -0.017 0.000 0.889 249 N CB 1.479 39.980 38.487 0.023 0.000 1.196 249 N HN 0.247 nan 8.380 nan 0.000 0.511 250 G N 1.283 109.999 108.800 -0.140 0.000 2.225 250 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 250 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 250 G C 0.158 174.968 174.900 -0.151 0.000 1.024 250 G CA 0.672 45.664 45.100 -0.180 0.000 0.784 250 G HN 0.199 nan 8.290 nan 0.000 0.507 251 K N -1.093 119.223 120.400 -0.140 0.000 2.349 251 K HA 0.837 5.157 4.320 -0.000 0.000 0.243 251 K C -0.515 176.062 176.600 -0.038 0.000 1.058 251 K CA -0.378 55.888 56.287 -0.035 0.000 0.871 251 K CB 1.670 34.209 32.500 0.065 0.000 1.337 251 K HN 0.241 nan 8.250 nan 0.000 0.469 252 T N 0.026 114.643 114.554 0.105 0.000 3.011 252 T HA 0.425 4.775 4.350 -0.000 0.000 0.303 252 T C -1.277 173.574 174.700 0.251 0.000 0.997 252 T CA -0.524 61.715 62.100 0.232 0.000 1.007 252 T CB 0.824 69.844 68.868 0.254 0.000 1.017 252 T HN 0.144 nan 8.240 nan 0.000 0.443 253 V N 4.152 124.188 119.914 0.204 0.000 2.612 253 V HA 0.779 4.898 4.120 -0.000 0.000 0.301 253 V C 0.561 176.770 176.094 0.191 0.000 1.046 253 V CA -0.498 61.882 62.300 0.134 0.000 0.946 253 V CB 1.914 33.701 31.823 -0.061 0.000 1.003 253 V HN 0.977 nan 8.190 nan 0.000 0.459 254 T N 3.050 117.722 114.554 0.197 0.000 2.886 254 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 254 T C -0.360 174.430 174.700 0.151 0.000 1.012 254 T CA -0.246 61.996 62.100 0.237 0.000 0.982 254 T CB 0.752 69.799 68.868 0.298 0.000 1.018 254 T HN 0.380 nan 8.240 nan 0.000 0.451 255 F N 3.728 123.783 119.950 0.174 0.000 2.641 255 F HA 0.357 4.884 4.527 -0.000 0.000 0.302 255 F C 1.282 177.168 175.800 0.143 0.000 1.098 255 F CA -0.693 57.417 58.000 0.183 0.000 1.318 255 F CB 0.309 39.392 39.000 0.137 0.000 1.035 255 F HN 0.524 nan 8.300 nan 0.000 0.551 256 M N -0.001 119.747 119.600 0.246 0.000 2.249 256 M HA 0.199 4.679 4.480 -0.000 0.000 0.340 256 M C -1.982 174.395 176.300 0.128 0.000 1.166 256 M CA -1.251 54.133 55.300 0.141 0.000 1.115 256 M CB 0.323 32.956 32.600 0.056 0.000 1.606 256 M HN -0.215 nan 8.290 nan 0.000 0.448 257 P HA -0.118 nan 4.420 nan 0.000 0.216 257 P C -0.218 177.099 177.300 0.028 0.000 1.150 257 P CA 1.732 64.855 63.100 0.039 0.000 0.843 257 P CB 0.121 31.806 31.700 -0.026 0.000 0.787 258 K N -1.381 119.019 120.400 0.001 0.000 2.895 258 K HA 0.203 4.523 4.320 -0.000 0.000 0.191 258 K C -2.231 174.334 176.600 -0.059 0.000 1.117 258 K CA -1.673 54.598 56.287 -0.026 0.000 0.988 258 K CB 0.442 32.922 32.500 -0.034 0.000 1.181 258 K HN -0.086 nan 8.250 nan 0.000 0.598 259 P HA -0.005 nan 4.420 nan 0.000 0.227 259 P C -0.311 176.912 177.300 -0.128 0.000 1.161 259 P CA 0.371 63.407 63.100 -0.108 0.000 0.788 259 P CB 0.718 32.423 31.700 0.008 0.000 0.822 260 L N -0.122 121.024 121.223 -0.128 0.000 2.333 260 L HA 0.416 4.756 4.340 -0.000 0.000 0.280 260 L C -0.330 176.592 176.870 0.086 0.000 1.004 260 L CA -1.252 53.547 54.840 -0.068 0.000 0.820 260 L CB 1.768 43.758 42.059 -0.115 0.000 1.247 260 L HN -0.210 nan 8.230 nan 0.000 0.416 261 F N 3.152 123.103 119.950 0.000 0.000 2.377 261 F HA 0.584 5.110 4.527 -0.000 0.000 0.360 261 F C 0.828 176.745 175.800 0.196 0.000 1.147 261 F CA -0.285 57.760 58.000 0.075 0.000 1.170 261 F CB 0.346 39.381 39.000 0.058 0.000 1.339 261 F HN 0.609 nan 8.300 nan 0.000 0.552 262 G N 3.175 111.946 108.800 -0.048 0.000 2.200 262 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.145 262 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.145 262 G C -0.824 174.281 174.900 0.341 0.000 1.021 262 G CA -0.171 44.990 45.100 0.102 0.000 0.720 262 G HN 0.635 nan 8.290 nan 0.000 0.494 263 D N -0.189 120.400 120.400 0.316 0.000 2.579 263 D HA 0.277 4.917 4.640 -0.000 0.000 0.257 263 D C -0.455 175.850 176.300 0.009 0.000 1.176 263 D CA -0.611 53.572 54.000 0.304 0.000 0.914 263 D CB 1.168 42.274 40.800 0.510 0.000 1.431 263 D HN 0.019 nan 8.370 nan 0.000 0.454 264 N N -0.128 118.619 118.700 0.080 0.000 2.356 264 N HA 0.129 4.869 4.740 -0.000 0.000 0.252 264 N C 0.221 175.704 175.510 -0.044 0.000 1.241 264 N CA 0.336 53.365 53.050 -0.035 0.000 0.861 264 N CB 0.531 39.046 38.487 0.046 0.000 1.075 264 N HN 0.386 nan 8.380 nan 0.000 0.461 265 G N 1.183 109.877 108.800 -0.178 0.000 2.580 265 G HA2 0.227 4.187 3.960 -0.000 0.000 0.278 265 G HA3 0.227 4.187 3.960 -0.000 0.000 0.278 265 G C -0.879 174.067 174.900 0.077 0.000 1.212 265 G CA -0.399 44.677 45.100 -0.041 0.000 0.939 265 G HN 0.512 nan 8.290 nan 0.000 0.513 266 S N -0.761 115.001 115.700 0.103 0.000 2.456 266 S HA 0.674 5.144 4.470 -0.000 0.000 0.316 266 S C 0.424 175.063 174.600 0.064 0.000 1.089 266 S CA -0.333 57.926 58.200 0.098 0.000 1.101 266 S CB 1.396 64.677 63.200 0.136 0.000 0.995 266 S HN 0.970 nan 8.310 nan 0.000 0.468 267 G N 1.473 110.285 108.800 0.020 0.000 2.568 267 G HA2 0.669 4.628 3.960 -0.000 0.000 0.313 267 G HA3 0.669 4.628 3.960 -0.000 0.000 0.313 267 G C -1.053 173.630 174.900 -0.361 0.000 1.227 267 G CA -0.772 44.212 45.100 -0.193 0.000 0.979 267 G HN 0.616 nan 8.290 nan 0.000 0.486 268 M N 1.939 121.308 119.600 -0.386 0.000 2.065 268 M HA 0.310 4.790 4.480 -0.000 0.000 0.308 268 M C -1.049 175.087 176.300 -0.274 0.000 0.939 268 M CA -0.766 54.414 55.300 -0.200 0.000 0.890 268 M CB 0.120 32.752 32.600 0.054 0.000 1.383 268 M HN 0.633 nan 8.290 nan 0.000 0.381 269 H N 2.323 121.422 119.070 0.048 0.000 3.017 269 H HA 0.218 4.774 4.556 -0.000 0.000 0.276 269 H C -0.536 174.785 175.328 -0.010 0.000 1.062 269 H CA -0.277 55.763 56.048 -0.013 0.000 1.486 269 H CB -0.134 29.626 29.762 -0.003 0.000 1.507 269 H HN 0.507 nan 8.280 nan 0.000 0.508 270 C N 5.261 124.580 119.300 0.032 0.000 2.264 270 C HA 0.215 4.675 4.460 -0.000 0.000 0.324 270 C C 0.206 175.139 174.990 -0.094 0.000 1.267 270 C CA -0.805 58.239 59.018 0.043 0.000 1.618 270 C CB -0.598 27.238 27.740 0.161 0.000 2.278 270 C HN 0.827 nan 8.230 nan 0.000 0.499 271 H N 2.570 121.616 119.070 -0.040 0.000 2.527 271 H HA 0.372 4.928 4.556 -0.000 0.000 0.321 271 H C -0.287 174.850 175.328 -0.318 0.000 1.087 271 H CA 0.242 56.218 56.048 -0.119 0.000 1.337 271 H CB 1.238 30.950 29.762 -0.084 0.000 1.440 271 H HN 0.680 nan 8.280 nan 0.000 0.490 272 Q N 1.099 120.718 119.800 -0.302 0.000 2.433 272 Q HA 0.543 4.883 4.340 -0.000 0.000 0.279 272 Q C -0.951 174.797 176.000 -0.419 0.000 1.105 272 Q CA -0.953 54.494 55.803 -0.592 0.000 0.815 272 Q CB 2.801 31.066 28.738 -0.790 0.000 1.403 272 Q HN 0.802 nan 8.270 nan 0.000 0.435 273 S N -0.072 115.403 115.700 -0.375 0.000 2.586 273 S HA 0.519 4.989 4.470 -0.000 0.000 0.277 273 S C -1.735 172.894 174.600 0.048 0.000 1.131 273 S CA -0.927 57.191 58.200 -0.136 0.000 0.848 273 S CB 0.437 63.703 63.200 0.111 0.000 1.091 273 S HN 0.467 nan 8.310 nan 0.000 0.453 274 L N 1.579 122.867 121.223 0.108 0.000 2.322 274 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 274 L C -1.273 175.771 176.870 0.290 0.000 1.014 274 L CA -0.399 54.553 54.840 0.186 0.000 0.815 274 L CB 1.264 43.390 42.059 0.111 0.000 1.247 274 L HN 0.754 nan 8.230 nan 0.000 0.421 275 W N 2.316 123.600 121.300 -0.027 0.000 2.882 275 W HA 0.638 5.298 4.660 -0.000 0.000 0.345 275 W C -0.390 176.133 176.519 0.006 0.000 1.125 275 W CA -0.780 56.580 57.345 0.025 0.000 1.167 275 W CB 1.726 31.263 29.460 0.127 0.000 1.431 275 W HN 0.200 nan 8.180 nan 0.000 0.543 276 K N 1.606 122.139 120.400 0.222 0.000 2.513 276 K HA 0.216 4.536 4.320 -0.000 0.000 0.251 276 K C -0.270 176.411 176.600 0.135 0.000 0.939 276 K CA -0.337 56.031 56.287 0.134 0.000 0.793 276 K CB 1.396 33.934 32.500 0.063 0.000 1.241 276 K HN 0.614 nan 8.250 nan 0.000 0.431 277 D N 2.214 122.686 120.400 0.121 0.000 2.921 277 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 277 D C 0.607 176.995 176.300 0.147 0.000 1.082 277 D CA 2.075 56.139 54.000 0.107 0.000 1.014 277 D CB -0.681 40.163 40.800 0.072 0.000 1.120 277 D HN 1.020 nan 8.370 nan 0.000 0.416 278 G N -0.980 107.960 108.800 0.232 0.000 2.273 278 G HA2 0.277 4.237 3.960 -0.000 0.000 0.162 278 G HA3 0.277 4.237 3.960 -0.000 0.000 0.162 278 G C 0.040 175.181 174.900 0.401 0.000 1.006 278 G CA 0.501 45.782 45.100 0.302 0.000 0.704 278 G HN 1.037 nan 8.290 nan 0.000 0.487 279 A N 0.325 123.321 122.820 0.294 0.000 2.469 279 A HA 0.994 5.313 4.320 -0.000 0.000 0.299 279 A C -2.677 174.669 177.584 -0.397 0.000 1.098 279 A CA -1.483 50.565 52.037 0.019 0.000 0.737 279 A CB 2.160 21.136 19.000 -0.041 0.000 1.312 279 A HN 0.101 nan 8.150 nan 0.000 0.414 280 P HA 0.276 nan 4.420 nan 0.000 0.273 280 P C -0.518 176.424 177.300 -0.597 0.000 1.250 280 P CA 0.124 62.389 63.100 -1.392 0.000 0.793 280 P CB 0.933 31.928 31.700 -1.175 0.000 1.011 281 L N -0.059 120.881 121.223 -0.472 0.000 3.515 281 L HA 0.230 4.569 4.340 -0.000 0.000 0.322 281 L C 1.628 178.406 176.870 -0.154 0.000 1.225 281 L CA 0.543 55.254 54.840 -0.215 0.000 1.104 281 L CB -0.137 41.847 42.059 -0.124 0.000 1.506 281 L HN 0.195 nan 8.230 nan 0.000 0.624 282 M N -1.205 118.290 119.600 -0.175 0.000 2.428 282 M HA 0.193 4.673 4.480 -0.000 0.000 0.239 282 M C -0.039 176.226 176.300 -0.058 0.000 1.121 282 M CA 0.346 55.578 55.300 -0.112 0.000 1.019 282 M CB -0.165 32.369 32.600 -0.111 0.000 1.485 282 M HN 0.100 nan 8.290 nan 0.000 0.484 283 Y N 0.560 120.764 120.300 -0.160 0.000 2.528 283 Y HA 0.478 5.028 4.550 -0.000 0.000 0.335 283 Y C -1.089 174.750 175.900 -0.101 0.000 1.093 283 Y CA -0.781 57.243 58.100 -0.127 0.000 1.134 283 Y CB 1.256 39.636 38.460 -0.133 0.000 1.253 283 Y HN 0.042 nan 8.280 nan 0.000 0.478 284 D N 2.607 122.120 120.400 -1.478 0.000 2.115 284 D HA 0.030 4.670 4.640 -0.000 0.000 0.161 284 D C -0.138 175.556 176.300 -1.009 0.000 1.181 284 D CA -0.135 53.262 54.000 -1.004 0.000 0.868 284 D CB 0.541 41.102 40.800 -0.398 0.000 2.440 284 D HN 0.800 nan 8.370 nan 0.000 0.502 285 E N 0.532 120.317 120.200 -0.693 0.000 2.204 285 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 285 E C 1.113 177.623 176.600 -0.149 0.000 0.990 285 E CA 1.371 57.639 56.400 -0.221 0.000 0.821 285 E CB -0.380 29.364 29.700 0.073 0.000 0.750 285 E HN 0.396 nan 8.360 nan 0.000 0.477 286 T N -1.090 113.376 114.554 -0.146 0.000 3.745 286 T HA -0.104 4.246 4.350 -0.000 0.000 0.253 286 T C -0.147 174.507 174.700 -0.077 0.000 1.088 286 T CA -0.384 61.667 62.100 -0.083 0.000 0.969 286 T CB -0.959 67.868 68.868 -0.068 0.000 1.075 286 T HN 0.323 nan 8.240 nan 0.000 0.608 287 Y N 1.124 121.408 120.300 -0.027 0.000 2.310 287 Y HA 0.477 5.027 4.550 -0.000 0.000 0.326 287 Y C 0.974 176.892 175.900 0.031 0.000 1.151 287 Y CA -0.741 57.367 58.100 0.014 0.000 1.195 287 Y CB 0.745 39.238 38.460 0.055 0.000 1.210 287 Y HN 0.361 nan 8.280 nan 0.000 0.483 288 A N 3.368 125.605 122.820 -0.972 0.000 2.799 288 A HA -0.152 4.168 4.320 -0.000 0.000 0.274 288 A C 1.464 178.883 177.584 -0.275 0.000 1.393 288 A CA 1.653 53.237 52.037 -0.753 0.000 0.909 288 A CB -2.469 15.947 19.000 -0.973 0.000 1.012 288 A HN 2.583 nan 8.150 nan 0.000 0.653 289 G N -2.586 106.075 108.800 -0.232 0.000 2.225 289 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.264 289 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.264 289 G C -0.165 174.485 174.900 -0.416 0.000 1.060 289 G CA 0.352 45.272 45.100 -0.300 0.000 0.833 289 G HN 1.421 nan 8.290 nan 0.000 0.498 290 L N 1.529 122.580 121.223 -0.287 0.000 2.282 290 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 290 L C 1.338 178.067 176.870 -0.234 0.000 1.033 290 L CA -0.366 54.355 54.840 -0.198 0.000 0.807 290 L CB 1.591 43.610 42.059 -0.067 0.000 1.209 290 L HN 0.454 nan 8.230 nan 0.000 0.423 291 S N 0.368 115.937 115.700 -0.219 0.000 2.608 291 S HA 0.082 4.552 4.470 -0.000 0.000 0.261 291 S C 0.471 174.980 174.600 -0.151 0.000 1.314 291 S CA -0.636 57.454 58.200 -0.183 0.000 0.992 291 S CB 0.944 64.063 63.200 -0.135 0.000 0.935 291 S HN 0.589 nan 8.310 nan 0.000 0.564 292 D N 0.543 120.863 120.400 -0.133 0.000 2.348 292 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 292 D C 1.627 177.855 176.300 -0.119 0.000 0.970 292 D CA 0.880 54.784 54.000 -0.161 0.000 0.889 292 D CB -0.502 40.230 40.800 -0.112 0.000 0.912 292 D HN 0.651 nan 8.370 nan 0.000 0.524 293 T N -0.172 114.346 114.554 -0.062 0.000 2.851 293 T HA 0.003 4.353 4.350 -0.000 0.000 0.262 293 T C 2.013 176.719 174.700 0.010 0.000 1.043 293 T CA 1.094 63.196 62.100 0.004 0.000 1.140 293 T CB -0.032 68.832 68.868 -0.006 0.000 0.872 293 T HN 0.179 nan 8.240 nan 0.000 0.446 294 A N 1.831 124.610 122.820 -0.068 0.000 1.872 294 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 294 A C 2.304 179.810 177.584 -0.131 0.000 1.187 294 A CA 1.234 53.209 52.037 -0.104 0.000 0.614 294 A CB -0.548 18.364 19.000 -0.145 0.000 0.826 294 A HN 0.307 nan 8.150 nan 0.000 0.442 295 R N -1.159 119.220 120.500 -0.203 0.000 2.103 295 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 295 R C 1.942 178.136 176.300 -0.178 0.000 1.142 295 R CA 1.880 57.808 56.100 -0.287 0.000 0.960 295 R CB -0.402 29.716 30.300 -0.304 0.000 0.858 295 R HN 0.642 nan 8.270 nan 0.000 0.439 296 H N -1.434 117.614 119.070 -0.036 0.000 2.436 296 H HA -0.106 4.450 4.556 -0.000 0.000 0.294 296 H C 1.526 176.866 175.328 0.020 0.000 1.048 296 H CA 1.104 57.142 56.048 -0.015 0.000 1.353 296 H CB -0.435 29.321 29.762 -0.010 0.000 1.414 296 H HN 0.350 nan 8.280 nan 0.000 0.536 297 Y N 0.962 121.277 120.300 0.025 0.000 2.200 297 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 297 Y C 2.375 178.237 175.900 -0.064 0.000 1.137 297 Y CA 1.105 59.198 58.100 -0.011 0.000 1.163 297 Y CB -0.236 38.204 38.460 -0.034 0.000 0.988 297 Y HN 0.004 nan 8.280 nan 0.000 0.518 298 I N -0.172 120.484 120.570 0.144 0.000 2.286 298 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 298 I C 2.615 178.727 176.117 -0.008 0.000 1.115 298 I CA 1.293 62.584 61.300 -0.015 0.000 1.392 298 I CB -0.894 36.919 38.000 -0.312 0.000 1.065 298 I HN 0.375 nan 8.210 nan 0.000 0.418 299 G N 0.614 109.427 108.800 0.020 0.000 2.418 299 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 299 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 299 G C 1.719 176.615 174.900 -0.006 0.000 1.158 299 G CA 0.832 45.955 45.100 0.039 0.000 0.771 299 G HN 0.489 nan 8.290 nan 0.000 0.545 300 G N 0.780 109.562 108.800 -0.030 0.000 2.402 300 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 300 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 300 G C 1.812 176.643 174.900 -0.115 0.000 1.162 300 G CA 0.674 45.728 45.100 -0.078 0.000 0.777 300 G HN 0.411 nan 8.290 nan 0.000 0.539 301 L N -0.037 121.116 121.223 -0.118 0.000 1.989 301 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 301 L C 2.923 179.694 176.870 -0.165 0.000 1.071 301 L CA 0.910 55.620 54.840 -0.217 0.000 0.749 301 L CB -0.439 41.449 42.059 -0.284 0.000 0.890 301 L HN 0.195 nan 8.230 nan 0.000 0.431 302 L N -1.345 119.842 121.223 -0.061 0.000 2.141 302 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 302 L C 2.634 179.498 176.870 -0.010 0.000 1.094 302 L CA 0.920 55.766 54.840 0.010 0.000 0.763 302 L CB -0.748 41.352 42.059 0.069 0.000 0.908 302 L HN 0.341 nan 8.230 nan 0.000 0.437 303 H N -0.480 118.489 119.070 -0.170 0.000 2.333 303 H HA -0.110 4.446 4.556 -0.000 0.000 0.302 303 H C 2.060 177.193 175.328 -0.325 0.000 1.075 303 H CA 1.628 57.509 56.048 -0.279 0.000 1.348 303 H CB 0.076 29.576 29.762 -0.437 0.000 1.393 303 H HN 0.229 nan 8.280 nan 0.000 0.509 304 H N -0.224 118.576 119.070 -0.449 0.000 2.539 304 H HA 0.316 4.872 4.556 -0.000 0.000 0.269 304 H C 2.115 177.305 175.328 -0.231 0.000 0.980 304 H CA 0.617 56.340 56.048 -0.541 0.000 1.152 304 H CB -0.200 29.009 29.762 -0.921 0.000 1.407 304 H HN 0.527 nan 8.280 nan 0.000 0.564 305 A N 2.209 125.014 122.820 -0.025 0.000 1.915 305 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 305 A C -0.093 177.591 177.584 0.168 0.000 1.198 305 A CA 1.635 53.742 52.037 0.117 0.000 0.647 305 A CB -1.388 17.710 19.000 0.164 0.000 0.825 305 A HN 0.295 nan 8.150 nan 0.000 0.456 306 P HA -0.178 nan 4.420 nan 0.000 0.216 306 P C 1.879 179.261 177.300 0.137 0.000 1.150 306 P CA 2.190 65.358 63.100 0.112 0.000 0.843 306 P CB -0.115 31.620 31.700 0.058 0.000 0.787 307 S N -1.918 113.870 115.700 0.148 0.000 2.456 307 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 307 S C 1.913 176.668 174.600 0.258 0.000 1.035 307 S CA -0.028 58.286 58.200 0.190 0.000 0.940 307 S CB -1.361 61.975 63.200 0.226 0.000 0.799 307 S HN 0.021 nan 8.310 nan 0.000 0.508 308 L N 0.508 121.906 121.223 0.292 0.000 2.079 308 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 308 L C 2.088 179.185 176.870 0.377 0.000 1.081 308 L CA 1.197 56.251 54.840 0.357 0.000 0.752 308 L CB -0.420 41.814 42.059 0.292 0.000 0.896 308 L HN 0.329 nan 8.230 nan 0.000 0.433 309 L N -0.128 121.299 121.223 0.340 0.000 2.265 309 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 309 L C 2.660 179.711 176.870 0.301 0.000 1.117 309 L CA 1.582 56.623 54.840 0.334 0.000 0.782 309 L CB -0.981 41.280 42.059 0.337 0.000 0.914 309 L HN 0.229 nan 8.230 nan 0.000 0.441 310 A N -1.770 121.182 122.820 0.220 0.000 2.070 310 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 310 A C 1.944 179.583 177.584 0.093 0.000 1.159 310 A CA 1.519 53.630 52.037 0.123 0.000 0.656 310 A CB -0.586 18.394 19.000 -0.034 0.000 0.800 310 A HN 0.417 nan 8.150 nan 0.000 0.453 311 F N -2.543 117.553 119.950 0.243 0.000 2.712 311 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 311 F C 2.439 178.357 175.800 0.196 0.000 1.114 311 F CA 0.889 58.959 58.000 0.116 0.000 1.305 311 F CB 0.201 39.110 39.000 -0.152 0.000 1.086 311 F HN 0.040 nan 8.300 nan 0.000 0.599 312 T N -0.622 114.167 114.554 0.390 0.000 3.035 312 T HA 0.080 4.430 4.350 -0.000 0.000 0.259 312 T C 0.653 175.472 174.700 0.198 0.000 1.078 312 T CA 0.915 63.206 62.100 0.319 0.000 1.132 312 T CB -0.069 69.049 68.868 0.416 0.000 0.900 312 T HN 0.043 nan 8.240 nan 0.000 0.480 313 N N 1.243 120.060 118.700 0.195 0.000 2.711 313 N HA 0.161 4.901 4.740 -0.000 0.000 0.263 313 N C -2.547 173.071 175.510 0.180 0.000 1.667 313 N CA -0.725 52.370 53.050 0.075 0.000 0.785 313 N CB 1.873 40.316 38.487 -0.073 0.000 1.231 313 N HN 0.262 nan 8.380 nan 0.000 0.503 314 P HA -0.051 nan 4.420 nan 0.000 0.242 314 P C 0.379 177.757 177.300 0.130 0.000 1.197 314 P CA 0.777 64.026 63.100 0.248 0.000 0.765 314 P CB 0.127 32.072 31.700 0.408 0.000 0.936 315 T N -4.792 109.835 114.554 0.122 0.000 2.940 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 315 T C 1.201 176.000 174.700 0.165 0.000 1.045 315 T CA -0.722 61.428 62.100 0.084 0.000 1.018 315 T CB 1.394 70.279 68.868 0.029 0.000 1.151 315 T HN -0.285 nan 8.240 nan 0.000 0.529 316 V N 1.546 121.526 119.914 0.111 0.000 2.427 316 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 316 V C 2.818 178.993 176.094 0.134 0.000 1.051 316 V CA 2.013 64.401 62.300 0.146 0.000 1.048 316 V CB -1.005 30.847 31.823 0.048 0.000 0.666 316 V HN 0.992 nan 8.190 nan 0.000 0.456 317 N N -0.016 118.704 118.700 0.033 0.000 2.381 317 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 317 N C 1.883 177.363 175.510 -0.049 0.000 1.025 317 N CA 1.256 54.296 53.050 -0.016 0.000 0.888 317 N CB 0.099 38.550 38.487 -0.059 0.000 0.965 317 N HN 0.433 nan 8.380 nan 0.000 0.438 318 S N -0.083 115.551 115.700 -0.111 0.000 2.400 318 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 318 S C 0.960 175.237 174.600 -0.540 0.000 1.025 318 S CA 1.017 59.011 58.200 -0.343 0.000 0.993 318 S CB -0.310 62.580 63.200 -0.517 0.000 0.808 318 S HN 0.480 nan 8.310 nan 0.000 0.478 319 Y N 1.062 121.381 120.300 0.032 0.000 2.502 319 Y HA 0.199 4.749 4.550 -0.000 0.000 0.295 319 Y C 1.853 177.782 175.900 0.047 0.000 1.193 319 Y CA 0.118 58.243 58.100 0.040 0.000 1.295 319 Y CB 0.090 38.571 38.460 0.036 0.000 1.059 319 Y HN 0.038 nan 8.280 nan 0.000 0.514 320 K N -0.104 120.328 120.400 0.054 0.000 2.352 320 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 320 K C 1.866 178.498 176.600 0.054 0.000 1.038 320 K CA 0.289 56.620 56.287 0.073 0.000 1.023 320 K CB 0.291 32.819 32.500 0.045 0.000 0.840 320 K HN 0.331 nan 8.250 nan 0.000 0.519 321 R N 0.327 120.823 120.500 -0.007 0.000 2.087 321 R HA 0.084 4.424 4.340 -0.000 0.000 0.216 321 R C 0.213 176.533 176.300 0.034 0.000 1.114 321 R CA 0.268 56.360 56.100 -0.013 0.000 1.002 321 R CB 0.159 30.426 30.300 -0.055 0.000 0.903 321 R HN -0.109 nan 8.270 nan 0.000 0.445 322 L N 2.351 123.565 121.223 -0.015 0.000 2.391 322 L HA 0.281 4.621 4.340 -0.000 0.000 0.249 322 L C -0.625 176.322 176.870 0.128 0.000 1.308 322 L CA 0.345 55.209 54.840 0.039 0.000 1.209 322 L CB 0.195 42.237 42.059 -0.028 0.000 1.401 322 L HN 0.027 nan 8.230 nan 0.000 0.416 323 V N 2.133 122.132 119.914 0.141 0.000 3.206 323 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 323 V C -2.269 173.919 176.094 0.156 0.000 1.257 323 V CA -1.843 60.550 62.300 0.155 0.000 1.057 323 V CB 3.042 34.967 31.823 0.169 0.000 1.075 323 V HN 0.292 nan 8.190 nan 0.000 0.443 324 P HA 0.453 nan 4.420 nan 0.000 0.258 324 P C -0.192 177.175 177.300 0.112 0.000 1.214 324 P CA 1.108 64.270 63.100 0.105 0.000 0.872 324 P CB -0.226 31.521 31.700 0.078 0.000 0.890 325 G N 2.409 111.279 108.800 0.116 0.000 2.345 325 G HA2 0.182 4.142 3.960 -0.000 0.000 0.310 325 G HA3 0.182 4.142 3.960 -0.000 0.000 0.310 325 G C -1.407 173.621 174.900 0.214 0.000 1.476 325 G CA -0.946 44.168 45.100 0.024 0.000 0.978 325 G HN 0.162 nan 8.290 nan 0.000 0.656 326 Y N -0.947 119.401 120.300 0.079 0.000 3.001 326 Y HA -0.223 4.327 4.550 -0.000 0.000 0.199 326 Y C 1.246 177.200 175.900 0.090 0.000 1.320 326 Y CA 0.797 58.948 58.100 0.085 0.000 0.974 326 Y CB -2.049 36.461 38.460 0.084 0.000 1.291 326 Y HN 0.913 nan 8.280 nan 0.000 0.465 327 E N -0.994 119.312 120.200 0.176 0.000 1.871 327 E HA -0.189 4.160 4.350 -0.000 0.000 0.185 327 E C 0.819 177.511 176.600 0.153 0.000 1.299 327 E CA 0.318 56.806 56.400 0.148 0.000 0.652 327 E CB -0.490 29.286 29.700 0.127 0.000 1.037 327 E HN 0.609 nan 8.360 nan 0.000 0.301 328 A N 1.578 124.497 122.820 0.164 0.000 2.454 328 A HA 0.261 4.581 4.320 -0.000 0.000 0.260 328 A C -2.082 175.559 177.584 0.094 0.000 1.106 328 A CA -1.231 50.882 52.037 0.127 0.000 0.780 328 A CB 0.286 19.357 19.000 0.118 0.000 1.044 328 A HN -0.046 nan 8.150 nan 0.000 0.498 329 P HA -0.053 nan 4.420 nan 0.000 0.248 329 P C 0.558 177.896 177.300 0.063 0.000 1.254 329 P CA 0.669 63.808 63.100 0.064 0.000 1.252 329 P CB -0.297 31.421 31.700 0.031 0.000 1.465 330 I N -1.370 119.249 120.570 0.081 0.000 3.854 330 I HA 0.195 4.365 4.170 -0.000 0.000 0.312 330 I C 0.217 176.390 176.117 0.093 0.000 1.273 330 I CA 0.133 61.486 61.300 0.089 0.000 1.298 330 I CB 0.044 38.095 38.000 0.085 0.000 1.071 330 I HN -0.031 nan 8.210 nan 0.000 0.428 331 N N 3.138 121.891 118.700 0.087 0.000 2.419 331 N HA 0.345 5.085 4.740 -0.000 0.000 0.264 331 N C -0.337 175.238 175.510 0.109 0.000 1.031 331 N CA -0.309 52.789 53.050 0.079 0.000 0.951 331 N CB 2.440 40.958 38.487 0.051 0.000 1.101 331 N HN 0.250 nan 8.380 nan 0.000 0.488 332 L N 2.864 124.152 121.223 0.108 0.000 2.697 332 L HA 0.082 4.422 4.340 -0.000 0.000 0.239 332 L C 0.070 177.010 176.870 0.116 0.000 1.430 332 L CA -0.285 54.632 54.840 0.129 0.000 1.193 332 L CB -0.817 41.309 42.059 0.112 0.000 1.516 332 L HN 0.266 nan 8.230 nan 0.000 0.439 333 V N -2.432 117.557 119.914 0.124 0.000 3.049 333 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 333 V C -0.643 175.555 176.094 0.173 0.000 1.148 333 V CA -1.111 61.253 62.300 0.108 0.000 0.990 333 V CB 1.531 33.362 31.823 0.013 0.000 1.039 333 V HN 0.296 nan 8.190 nan 0.000 0.430 334 Y N 1.082 121.414 120.300 0.054 0.000 2.488 334 Y HA 0.927 5.477 4.550 -0.000 0.000 0.325 334 Y C 0.131 176.081 175.900 0.084 0.000 1.204 334 Y CA -0.067 58.084 58.100 0.086 0.000 1.229 334 Y CB 1.788 40.305 38.460 0.096 0.000 1.274 334 Y HN 1.232 nan 8.280 nan 0.000 0.493 335 S N 0.390 116.214 115.700 0.207 0.000 2.712 335 S HA 0.115 4.584 4.470 -0.000 0.000 0.279 335 S C -0.506 174.249 174.600 0.257 0.000 1.025 335 S CA -0.710 57.577 58.200 0.145 0.000 0.861 335 S CB 1.003 64.210 63.200 0.011 0.000 1.091 335 S HN 0.895 nan 8.310 nan 0.000 0.457 336 Q N 0.442 120.410 119.800 0.280 0.000 2.331 336 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 336 Q C 1.328 177.406 176.000 0.129 0.000 0.944 336 Q CA 0.551 56.455 55.803 0.168 0.000 0.892 336 Q CB 0.096 28.893 28.738 0.100 0.000 0.983 336 Q HN 0.360 nan 8.270 nan 0.000 0.482 337 R N 0.907 121.483 120.500 0.127 0.000 1.986 337 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 337 R C 0.321 176.672 176.300 0.084 0.000 1.376 337 R CA 0.377 56.533 56.100 0.092 0.000 1.075 337 R CB -0.883 29.464 30.300 0.077 0.000 0.925 337 R HN 0.048 nan 8.270 nan 0.000 0.475 338 N N 2.119 120.862 118.700 0.071 0.000 2.381 338 N HA -0.057 4.683 4.740 -0.000 0.000 0.288 338 N C 0.457 176.020 175.510 0.088 0.000 1.346 338 N CA 0.139 53.231 53.050 0.069 0.000 0.970 338 N CB 0.288 38.804 38.487 0.047 0.000 1.351 338 N HN 0.127 nan 8.380 nan 0.000 0.488 339 R N 0.514 121.069 120.500 0.092 0.000 2.276 339 R HA -0.031 4.309 4.340 -0.000 0.000 0.203 339 R C 1.085 177.447 176.300 0.104 0.000 1.017 339 R CA 0.744 56.904 56.100 0.101 0.000 1.010 339 R CB 0.118 30.477 30.300 0.098 0.000 0.900 339 R HN 0.505 nan 8.270 nan 0.000 0.469 340 S N -0.220 115.537 115.700 0.095 0.000 2.631 340 S HA 0.229 4.699 4.470 -0.000 0.000 0.217 340 S C 0.682 175.334 174.600 0.087 0.000 0.958 340 S CA -0.362 57.893 58.200 0.091 0.000 0.920 340 S CB 0.457 63.705 63.200 0.080 0.000 0.776 340 S HN 0.202 nan 8.310 nan 0.000 0.517 341 A N 0.268 123.145 122.820 0.096 0.000 2.310 341 A HA 0.502 4.822 4.320 -0.000 0.000 0.299 341 A C 1.311 178.982 177.584 0.145 0.000 1.147 341 A CA -0.688 51.416 52.037 0.110 0.000 0.818 341 A CB 0.063 19.126 19.000 0.105 0.000 1.096 341 A HN 0.419 nan 8.150 nan 0.000 0.495 342 C N 1.172 120.582 119.300 0.183 0.000 2.403 342 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 342 C C 1.044 176.245 174.990 0.351 0.000 1.269 342 C CA 0.671 59.846 59.018 0.262 0.000 1.774 342 C CB -1.183 26.794 27.740 0.396 0.000 1.993 342 C HN 0.528 nan 8.230 nan 0.000 0.496 343 V N 0.569 120.665 119.914 0.304 0.000 2.540 343 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 343 V C -0.196 176.040 176.094 0.236 0.000 1.035 343 V CA -0.519 61.955 62.300 0.289 0.000 0.873 343 V CB 1.731 33.722 31.823 0.279 0.000 0.992 343 V HN 0.345 nan 8.190 nan 0.000 0.428 344 R N 3.754 124.363 120.500 0.182 0.000 2.502 344 R HA 0.595 4.935 4.340 -0.000 0.000 0.300 344 R C -1.806 174.591 176.300 0.162 0.000 0.984 344 R CA -0.750 55.453 56.100 0.171 0.000 0.882 344 R CB 1.463 31.840 30.300 0.130 0.000 1.180 344 R HN 0.609 nan 8.270 nan 0.000 0.444 345 I N 7.173 127.864 120.570 0.202 0.000 2.281 345 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 345 I C -2.069 174.122 176.117 0.123 0.000 1.085 345 I CA -2.513 58.883 61.300 0.158 0.000 1.257 345 I CB 1.195 39.301 38.000 0.177 0.000 1.430 345 I HN 0.458 nan 8.210 nan 0.000 0.489 346 P HA 0.039 nan 4.420 nan 0.000 0.265 346 P C 0.293 177.623 177.300 0.049 0.000 1.187 346 P CA -0.077 63.084 63.100 0.102 0.000 0.766 346 P CB 0.471 32.237 31.700 0.110 0.000 0.820 347 I N 3.392 123.983 120.570 0.035 0.000 2.680 347 I HA -0.076 4.094 4.170 -0.000 0.000 0.286 347 I C 0.984 177.100 176.117 -0.002 0.000 1.144 347 I CA 1.140 62.446 61.300 0.011 0.000 1.370 347 I CB -0.044 37.964 38.000 0.012 0.000 1.420 347 I HN 0.491 nan 8.210 nan 0.000 0.540 348 T N 1.526 116.076 114.554 -0.007 0.000 3.144 348 T HA 0.339 4.688 4.350 -0.000 0.000 0.290 348 T C 0.992 175.669 174.700 -0.038 0.000 0.966 348 T CA 0.068 62.154 62.100 -0.024 0.000 0.907 348 T CB 0.464 69.317 68.868 -0.023 0.000 1.152 348 T HN 0.784 nan 8.240 nan 0.000 0.532 349 G N 2.843 111.636 108.800 -0.013 0.000 2.614 349 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.303 349 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.303 349 G C 0.285 175.194 174.900 0.015 0.000 1.270 349 G CA 0.371 45.470 45.100 -0.002 0.000 0.988 349 G HN 1.615 nan 8.290 nan 0.000 0.551 350 S N 1.969 117.599 115.700 -0.116 0.000 2.485 350 S HA 0.652 5.122 4.470 -0.000 0.000 0.312 350 S C -1.264 172.789 174.600 -0.912 0.000 1.102 350 S CA -0.052 57.901 58.200 -0.412 0.000 1.066 350 S CB 2.388 65.514 63.200 -0.122 0.000 1.102 350 S HN 0.702 nan 8.310 nan 0.000 0.519 351 P HA 0.219 nan 4.420 nan 0.000 0.333 351 P C 0.864 178.023 177.300 -0.235 0.000 1.030 351 P CA 0.022 62.943 63.100 -0.298 0.000 1.400 351 P CB 0.591 32.169 31.700 -0.203 0.000 1.145 352 K N 0.827 121.092 120.400 -0.225 0.000 2.057 352 K HA 0.041 4.360 4.320 -0.000 0.000 0.206 352 K C 2.183 178.822 176.600 0.064 0.000 1.050 352 K CA 1.727 57.951 56.287 -0.106 0.000 0.935 352 K CB -0.546 32.002 32.500 0.079 0.000 0.715 352 K HN -0.010 nan 8.250 nan 0.000 0.439 353 A N 1.579 124.391 122.820 -0.014 0.000 2.119 353 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 353 A C 0.959 178.532 177.584 -0.018 0.000 1.153 353 A CA 0.480 52.509 52.037 -0.012 0.000 0.692 353 A CB -0.105 18.868 19.000 -0.044 0.000 0.799 353 A HN 0.007 nan 8.150 nan 0.000 0.458 354 K N 1.680 122.069 120.400 -0.018 0.000 2.412 354 K HA 0.178 4.498 4.320 -0.000 0.000 0.284 354 K C 0.203 176.802 176.600 -0.002 0.000 1.046 354 K CA 0.204 56.501 56.287 0.017 0.000 0.999 354 K CB -0.042 32.515 32.500 0.096 0.000 0.941 354 K HN 0.633 nan 8.250 nan 0.000 0.474 355 R N 3.339 123.838 120.500 -0.001 0.000 2.680 355 R HA 0.453 4.793 4.340 -0.000 0.000 0.269 355 R C -1.318 174.984 176.300 0.003 0.000 1.026 355 R CA -1.130 54.957 56.100 -0.021 0.000 0.889 355 R CB 0.374 30.663 30.300 -0.019 0.000 1.241 355 R HN 0.361 nan 8.270 nan 0.000 0.463 356 L N -1.229 119.949 121.223 -0.075 0.000 2.375 356 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 356 L C -0.420 176.422 176.870 -0.047 0.000 1.058 356 L CA -0.316 54.489 54.840 -0.058 0.000 0.803 356 L CB 1.402 43.370 42.059 -0.152 0.000 1.212 356 L HN 0.869 nan 8.230 nan 0.000 0.451 357 E N 1.889 122.069 120.200 -0.034 0.000 2.283 357 E HA 0.265 4.615 4.350 -0.000 0.000 0.258 357 E C -1.886 174.747 176.600 0.056 0.000 0.893 357 E CA -0.479 55.817 56.400 -0.173 0.000 0.798 357 E CB 1.096 30.491 29.700 -0.509 0.000 1.242 357 E HN 0.738 nan 8.360 nan 0.000 0.414 358 F N 5.448 125.349 119.950 -0.082 0.000 2.405 358 F HA 0.296 4.822 4.527 -0.000 0.000 0.358 358 F C 0.982 176.792 175.800 0.018 0.000 1.151 358 F CA -0.447 57.566 58.000 0.022 0.000 1.161 358 F CB 0.375 39.428 39.000 0.087 0.000 1.245 358 F HN 0.534 nan 8.300 nan 0.000 0.545 359 R N 1.670 122.141 120.500 -0.048 0.000 2.276 359 R HA -0.023 4.317 4.340 -0.000 0.000 0.196 359 R C 1.988 178.137 176.300 -0.251 0.000 0.961 359 R CA 0.615 56.669 56.100 -0.077 0.000 1.024 359 R CB 0.032 30.380 30.300 0.079 0.000 0.940 359 R HN 0.499 nan 8.270 nan 0.000 0.480 360 S N 1.239 116.626 115.700 -0.522 0.000 2.382 360 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 360 S C -1.693 172.651 174.600 -0.426 0.000 1.027 360 S CA 0.652 58.554 58.200 -0.496 0.000 0.991 360 S CB -0.768 62.073 63.200 -0.599 0.000 0.823 360 S HN 0.201 nan 8.310 nan 0.000 0.469 361 P HA 0.175 nan 4.420 nan 0.000 0.270 361 P C -0.552 176.661 177.300 -0.146 0.000 1.227 361 P CA 0.077 63.057 63.100 -0.200 0.000 0.788 361 P CB 0.346 32.016 31.700 -0.051 0.000 0.926 362 D N -2.190 118.181 120.400 -0.048 0.000 2.614 362 D HA 0.309 4.949 4.640 -0.000 0.000 0.264 362 D C -0.246 176.094 176.300 0.068 0.000 1.092 362 D CA -0.714 53.276 54.000 -0.016 0.000 1.071 362 D CB 0.261 41.044 40.800 -0.027 0.000 1.443 362 D HN -0.034 nan 8.370 nan 0.000 0.528 363 S N -1.235 114.541 115.700 0.127 0.000 2.622 363 S HA 0.094 4.564 4.470 -0.000 0.000 0.236 363 S C 1.103 175.771 174.600 0.114 0.000 0.956 363 S CA 0.128 58.414 58.200 0.143 0.000 0.971 363 S CB -0.606 62.750 63.200 0.259 0.000 0.782 363 S HN 0.490 nan 8.310 nan 0.000 0.468 364 S N -0.023 115.738 115.700 0.102 0.000 2.603 364 S HA 0.266 4.736 4.470 -0.000 0.000 0.220 364 S C 1.034 175.685 174.600 0.085 0.000 0.967 364 S CA 0.158 58.410 58.200 0.086 0.000 0.920 364 S CB 0.256 63.493 63.200 0.062 0.000 0.773 364 S HN 0.443 nan 8.310 nan 0.000 0.529 365 G N 1.113 109.976 108.800 0.105 0.000 3.234 365 G HA2 0.392 4.351 3.960 -0.000 0.000 0.159 365 G HA3 0.392 4.351 3.960 -0.000 0.000 0.159 365 G C -1.091 173.881 174.900 0.121 0.000 1.175 365 G CA -0.716 44.484 45.100 0.167 0.000 0.900 365 G HN 0.288 nan 8.290 nan 0.000 0.621 366 N N 1.367 120.176 118.700 0.182 0.000 2.469 366 N HA 0.308 5.047 4.740 -0.000 0.000 0.253 366 N C -1.515 173.932 175.510 -0.106 0.000 0.970 366 N CA -1.934 51.167 53.050 0.085 0.000 0.940 366 N CB 2.473 41.085 38.487 0.209 0.000 1.128 366 N HN 0.004 nan 8.380 nan 0.000 0.503 367 P HA -0.131 nan 4.420 nan 0.000 0.218 367 P C 0.802 177.520 177.300 -0.971 0.000 1.149 367 P CA 1.237 63.828 63.100 -0.849 0.000 0.817 367 P CB 0.180 31.295 31.700 -0.975 0.000 0.785 368 Y N 0.205 120.254 120.300 -0.417 0.000 2.145 368 Y HA -0.115 4.434 4.550 -0.000 0.000 0.286 368 Y C 2.788 178.532 175.900 -0.260 0.000 1.145 368 Y CA 0.893 58.807 58.100 -0.310 0.000 1.148 368 Y CB -1.275 37.062 38.460 -0.204 0.000 0.981 368 Y HN -0.208 nan 8.280 nan 0.000 0.507 369 L N -0.852 120.332 121.223 -0.064 0.000 2.109 369 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 369 L C 2.695 179.543 176.870 -0.036 0.000 1.086 369 L CA 0.861 55.624 54.840 -0.128 0.000 0.760 369 L CB -0.860 41.078 42.059 -0.202 0.000 0.910 369 L HN 0.228 nan 8.230 nan 0.000 0.437 370 A N 0.309 123.132 122.820 0.006 0.000 1.877 370 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 370 A C 2.193 179.966 177.584 0.315 0.000 1.186 370 A CA 1.363 53.506 52.037 0.176 0.000 0.620 370 A CB -0.874 18.232 19.000 0.177 0.000 0.822 370 A HN 0.327 nan 8.150 nan 0.000 0.443 371 F N 0.284 120.200 119.950 -0.056 0.000 2.134 371 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 371 F C 2.910 178.608 175.800 -0.169 0.000 1.097 371 F CA 0.830 58.644 58.000 -0.309 0.000 1.264 371 F CB -0.251 38.274 39.000 -0.792 0.000 1.001 371 F HN 0.185 nan 8.300 nan 0.000 0.479 372 S N 0.417 116.183 115.700 0.109 0.000 2.356 372 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 372 S C 2.245 176.991 174.600 0.243 0.000 1.032 372 S CA 1.069 59.359 58.200 0.149 0.000 1.005 372 S CB -0.523 62.703 63.200 0.042 0.000 0.867 372 S HN 0.384 nan 8.310 nan 0.000 0.449 373 A N 1.277 124.198 122.820 0.168 0.000 1.933 373 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 373 A C 2.136 179.823 177.584 0.172 0.000 1.175 373 A CA 1.408 53.417 52.037 -0.047 0.000 0.628 373 A CB -0.586 18.305 19.000 -0.182 0.000 0.814 373 A HN 0.472 nan 8.150 nan 0.000 0.444 374 M N -0.916 118.861 119.600 0.295 0.000 2.117 374 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 374 M C 2.238 178.719 176.300 0.303 0.000 1.065 374 M CA 1.322 56.832 55.300 0.351 0.000 1.114 374 M CB -0.340 32.611 32.600 0.585 0.000 1.361 374 M HN 0.457 nan 8.290 nan 0.000 0.408 375 L N 0.083 121.543 121.223 0.396 0.000 2.017 375 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 375 L C 2.457 179.387 176.870 0.101 0.000 1.073 375 L CA 1.303 56.332 54.840 0.314 0.000 0.745 375 L CB -0.208 42.078 42.059 0.378 0.000 0.894 375 L HN 0.375 nan 8.230 nan 0.000 0.432 376 M N -0.795 118.899 119.600 0.158 0.000 2.279 376 M HA -0.139 4.340 4.480 -0.000 0.000 0.264 376 M C 2.370 178.831 176.300 0.269 0.000 1.062 376 M CA 1.630 57.028 55.300 0.163 0.000 1.099 376 M CB -1.559 31.052 32.600 0.018 0.000 1.394 376 M HN 0.295 nan 8.290 nan 0.000 0.426 377 A N 0.108 123.054 122.820 0.209 0.000 1.897 377 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 377 A C 2.463 179.948 177.584 -0.165 0.000 1.181 377 A CA 1.702 53.741 52.037 0.004 0.000 0.620 377 A CB -1.286 17.683 19.000 -0.051 0.000 0.821 377 A HN 0.480 nan 8.150 nan 0.000 0.443 378 G N -0.246 108.252 108.800 -0.503 0.000 2.403 378 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 378 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 378 G C 1.509 176.065 174.900 -0.574 0.000 1.154 378 G CA 0.897 45.317 45.100 -1.134 0.000 0.784 378 G HN 0.408 nan 8.290 nan 0.000 0.538 379 L N 0.326 121.375 121.223 -0.290 0.000 2.201 379 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 379 L C 2.375 179.265 176.870 0.034 0.000 1.105 379 L CA 1.270 56.089 54.840 -0.034 0.000 0.775 379 L CB -0.244 41.893 42.059 0.131 0.000 0.913 379 L HN 0.221 nan 8.230 nan 0.000 0.440 380 D N -0.080 120.354 120.400 0.056 0.000 2.269 380 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 380 D C 2.066 178.381 176.300 0.027 0.000 0.963 380 D CA 1.090 55.151 54.000 0.102 0.000 0.864 380 D CB 0.211 41.138 40.800 0.211 0.000 0.936 380 D HN 0.197 nan 8.370 nan 0.000 0.505 381 G N -0.126 108.658 108.800 -0.028 0.000 2.459 381 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.213 381 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.213 381 G C 1.636 176.510 174.900 -0.043 0.000 1.155 381 G CA 0.132 45.201 45.100 -0.052 0.000 0.811 381 G HN 0.284 nan 8.290 nan 0.000 0.534 382 I N 0.279 120.857 120.570 0.013 0.000 2.193 382 I HA -0.076 4.094 4.170 -0.000 0.000 0.240 382 I C 2.784 178.898 176.117 -0.005 0.000 1.084 382 I CA 0.957 62.297 61.300 0.066 0.000 1.365 382 I CB -0.148 37.911 38.000 0.098 0.000 1.064 382 I HN 0.046 nan 8.210 nan 0.000 0.410 383 K N 0.789 121.184 120.400 -0.009 0.000 1.985 383 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 383 K C 1.596 178.163 176.600 -0.056 0.000 1.047 383 K CA 1.413 57.692 56.287 -0.014 0.000 0.932 383 K CB -0.266 32.245 32.500 0.018 0.000 0.716 383 K HN 0.338 nan 8.250 nan 0.000 0.439 384 N N 1.355 120.010 118.700 -0.076 0.000 2.461 384 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 384 N C -0.742 174.628 175.510 -0.233 0.000 1.134 384 N CA 0.324 53.306 53.050 -0.113 0.000 0.878 384 N CB 0.242 38.681 38.487 -0.081 0.000 0.972 384 N HN 0.146 nan 8.380 nan 0.000 0.456 385 K N 1.035 121.211 120.400 -0.374 0.000 4.007 385 K HA -0.162 4.158 4.320 -0.000 0.000 0.279 385 K C -0.597 175.480 176.600 -0.872 0.000 0.919 385 K CA 0.432 56.141 56.287 -0.963 0.000 0.800 385 K CB -1.467 30.674 32.500 -0.599 0.000 1.572 385 K HN 0.324 nan 8.250 nan 0.000 0.443 386 I N 2.515 122.752 120.570 -0.555 0.000 2.337 386 I HA 0.032 4.202 4.170 -0.000 0.000 0.291 386 I C 0.882 177.016 176.117 0.029 0.000 1.046 386 I CA -0.220 60.939 61.300 -0.235 0.000 1.324 386 I CB 0.652 38.533 38.000 -0.197 0.000 1.409 386 I HN 0.164 nan 8.210 nan 0.000 0.494 387 E N 8.834 129.059 120.200 0.041 0.000 2.167 387 E HA 0.318 4.668 4.350 -0.000 0.000 0.284 387 E C -1.884 174.747 176.600 0.051 0.000 1.016 387 E CA -1.380 55.098 56.400 0.131 0.000 0.817 387 E CB 1.444 31.210 29.700 0.110 0.000 1.080 387 E HN 0.459 nan 8.360 nan 0.000 0.397 388 P HA 0.110 nan 4.420 nan 0.000 0.335 388 P C -0.503 176.836 177.300 0.065 0.000 1.388 388 P CA -0.092 63.050 63.100 0.070 0.000 0.859 388 P CB 0.622 32.391 31.700 0.115 0.000 2.107 389 Q N -1.158 118.689 119.800 0.077 0.000 2.445 389 Q HA 0.691 5.030 4.340 -0.000 0.000 0.281 389 Q C -0.704 175.294 176.000 -0.004 0.000 1.101 389 Q CA -1.297 54.523 55.803 0.029 0.000 0.833 389 Q CB 1.299 30.041 28.738 0.007 0.000 1.416 389 Q HN 0.415 nan 8.270 nan 0.000 0.451 390 A N 2.104 124.878 122.820 -0.078 0.000 2.540 390 A HA 0.304 4.623 4.320 -0.000 0.000 0.239 390 A C -1.942 175.423 177.584 -0.365 0.000 1.061 390 A CA -0.850 51.069 52.037 -0.196 0.000 0.758 390 A CB -0.668 18.235 19.000 -0.162 0.000 0.991 390 A HN 0.621 nan 8.150 nan 0.000 0.502 391 P HA 0.201 nan 4.420 nan 0.000 0.268 391 P C -0.725 176.262 177.300 -0.522 0.000 1.205 391 P CA 0.005 62.534 63.100 -0.951 0.000 0.771 391 P CB 0.786 31.438 31.700 -1.747 0.000 0.858 392 V N 2.991 122.710 119.914 -0.325 0.000 2.257 392 V HA 0.115 4.235 4.120 -0.000 0.000 0.269 392 V C 0.818 176.863 176.094 -0.083 0.000 1.040 392 V CA -0.089 62.112 62.300 -0.165 0.000 0.813 392 V CB 0.550 32.315 31.823 -0.097 0.000 1.065 392 V HN 0.436 nan 8.190 nan 0.000 0.457 393 D N 1.821 122.185 120.400 -0.060 0.000 2.289 393 D HA -0.007 4.633 4.640 -0.000 0.000 0.207 393 D C 1.077 177.389 176.300 0.019 0.000 0.966 393 D CA 0.652 54.665 54.000 0.022 0.000 0.868 393 D CB 0.498 41.342 40.800 0.073 0.000 0.943 393 D HN 0.462 nan 8.370 nan 0.000 0.514 394 K N 1.772 122.170 120.400 -0.004 0.000 2.312 394 K HA 0.065 4.384 4.320 -0.000 0.000 0.287 394 K C -0.869 175.739 176.600 0.014 0.000 1.062 394 K CA -0.439 55.852 56.287 0.006 0.000 0.934 394 K CB 0.554 33.050 32.500 -0.007 0.000 1.027 394 K HN -0.211 nan 8.250 nan 0.000 0.478 395 D N 3.876 124.297 120.400 0.035 0.000 2.425 395 D HA -0.007 4.633 4.640 -0.000 0.000 0.247 395 D C 0.932 177.266 176.300 0.055 0.000 1.147 395 D CA 0.147 54.180 54.000 0.054 0.000 0.879 395 D CB 0.731 41.580 40.800 0.081 0.000 1.179 395 D HN 0.446 nan 8.370 nan 0.000 0.456 396 L N 1.791 123.034 121.223 0.034 0.000 2.642 396 L HA -0.142 4.198 4.340 -0.000 0.000 0.236 396 L C 1.298 178.161 176.870 -0.011 0.000 1.169 396 L CA 0.757 55.593 54.840 -0.005 0.000 0.851 396 L CB -0.397 41.633 42.059 -0.049 0.000 0.968 396 L HN 0.591 nan 8.230 nan 0.000 0.453 397 Y N 0.731 121.035 120.300 0.007 0.000 2.201 397 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 397 Y C 1.766 177.668 175.900 0.003 0.000 1.119 397 Y CA 0.222 58.325 58.100 0.006 0.000 1.127 397 Y CB 0.373 38.835 38.460 0.004 0.000 1.019 397 Y HN 0.174 nan 8.280 nan 0.000 0.514 398 E N 2.002 122.313 120.200 0.186 0.000 1.858 398 E HA 0.267 4.617 4.350 -0.000 0.000 0.267 398 E C -1.222 175.417 176.600 0.065 0.000 1.215 398 E CA 0.243 56.703 56.400 0.100 0.000 0.952 398 E CB 0.451 30.190 29.700 0.064 0.000 1.058 398 E HN 0.288 nan 8.360 nan 0.000 0.407 399 L N 3.214 124.471 121.223 0.056 0.000 3.150 399 L HA 0.177 4.517 4.340 -0.000 0.000 0.231 399 L C -2.804 174.081 176.870 0.024 0.000 0.994 399 L CA -0.889 53.968 54.840 0.029 0.000 1.050 399 L CB 2.019 44.087 42.059 0.015 0.000 1.506 399 L HN 0.293 nan 8.230 nan 0.000 0.420 400 P HA 0.306 nan 4.420 nan 0.000 0.276 400 P C -2.465 174.837 177.300 0.002 0.000 1.253 400 P CA -1.332 61.775 63.100 0.011 0.000 0.766 400 P CB 0.628 32.333 31.700 0.008 0.000 0.845 401 P HA -0.053 nan 4.420 nan 0.000 0.261 401 P C 0.995 178.290 177.300 -0.008 0.000 1.288 401 P CA 1.039 64.133 63.100 -0.011 0.000 0.751 401 P CB 0.031 31.728 31.700 -0.005 0.000 1.103 402 E N -0.521 119.677 120.200 -0.004 0.000 2.152 402 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 402 E C 1.732 178.329 176.600 -0.005 0.000 0.934 402 E CA 0.103 56.502 56.400 -0.002 0.000 0.869 402 E CB 0.029 29.729 29.700 0.000 0.000 0.842 402 E HN 0.149 nan 8.360 nan 0.000 0.472 403 E N -0.062 120.133 120.200 -0.007 0.000 2.371 403 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 403 E C 1.290 177.881 176.600 -0.015 0.000 1.012 403 E CA 0.584 56.978 56.400 -0.010 0.000 0.860 403 E CB 0.286 29.980 29.700 -0.010 0.000 0.811 403 E HN 0.200 nan 8.360 nan 0.000 0.502 404 A N 0.181 122.990 122.820 -0.019 0.000 2.195 404 A HA 0.322 4.642 4.320 -0.000 0.000 0.210 404 A C 1.982 179.548 177.584 -0.029 0.000 1.165 404 A CA 0.755 52.773 52.037 -0.032 0.000 0.806 404 A CB 0.146 19.116 19.000 -0.050 0.000 0.847 404 A HN 0.272 nan 8.150 nan 0.000 0.482 405 A N 0.097 122.907 122.820 -0.018 0.000 2.095 405 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 405 A C 2.172 179.754 177.584 -0.003 0.000 1.162 405 A CA 1.297 53.328 52.037 -0.011 0.000 0.753 405 A CB -0.484 18.513 19.000 -0.006 0.000 0.840 405 A HN 0.779 nan 8.150 nan 0.000 0.468 406 S N -0.377 115.321 115.700 -0.004 0.000 2.522 406 S HA 0.149 4.619 4.470 -0.000 0.000 0.227 406 S C 0.573 175.175 174.600 0.002 0.000 0.986 406 S CA -0.039 58.161 58.200 0.000 0.000 0.929 406 S CB -0.310 62.889 63.200 -0.002 0.000 0.769 406 S HN 0.228 nan 8.310 nan 0.000 0.529 407 I N 4.089 124.658 120.570 -0.002 0.000 2.421 407 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 407 I C -2.522 173.604 176.117 0.015 0.000 1.089 407 I CA -2.660 58.642 61.300 0.003 0.000 1.354 407 I CB -0.007 37.989 38.000 -0.008 0.000 1.413 407 I HN 0.039 nan 8.210 nan 0.000 0.513 408 P HA 0.134 nan 4.420 nan 0.000 0.271 408 P C -0.423 176.908 177.300 0.052 0.000 1.216 408 P CA -0.222 62.901 63.100 0.038 0.000 0.776 408 P CB 0.708 32.434 31.700 0.044 0.000 0.881 409 Q N 0.414 120.248 119.800 0.056 0.000 2.418 409 Q HA 0.477 4.817 4.340 -0.000 0.000 0.276 409 Q C 0.108 176.162 176.000 0.090 0.000 1.081 409 Q CA -0.619 55.228 55.803 0.073 0.000 0.864 409 Q CB 0.547 29.324 28.738 0.064 0.000 1.384 409 Q HN 0.453 nan 8.270 nan 0.000 0.467 410 T N -2.036 112.589 114.554 0.117 0.000 2.881 410 T HA 0.532 4.882 4.350 -0.000 0.000 0.278 410 T C -2.212 172.562 174.700 0.123 0.000 0.982 410 T CA -1.554 60.629 62.100 0.138 0.000 0.989 410 T CB 0.078 69.062 68.868 0.192 0.000 1.058 410 T HN 0.188 nan 8.240 nan 0.000 0.529 411 P HA 0.120 nan 4.420 nan 0.000 0.270 411 P C 1.112 178.436 177.300 0.041 0.000 1.221 411 P CA -0.185 62.939 63.100 0.040 0.000 0.788 411 P CB 0.292 31.986 31.700 -0.009 0.000 0.904 412 T N -3.110 111.435 114.554 -0.016 0.000 3.057 412 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 412 T C 0.548 175.177 174.700 -0.118 0.000 1.094 412 T CA 0.425 62.534 62.100 0.014 0.000 1.088 412 T CB 0.045 68.932 68.868 0.032 0.000 0.934 412 T HN 0.327 nan 8.240 nan 0.000 0.497 413 Q N -0.668 118.909 119.800 -0.372 0.000 2.495 413 Q HA 0.602 4.942 4.340 -0.000 0.000 0.287 413 Q C 0.299 175.779 176.000 -0.867 0.000 1.078 413 Q CA -0.815 54.683 55.803 -0.508 0.000 0.793 413 Q CB 1.896 30.512 28.738 -0.203 0.000 1.459 413 Q HN 0.053 nan 8.270 nan 0.000 0.422 414 L N 1.141 121.958 121.223 -0.676 0.000 2.083 414 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 414 L C 1.691 178.434 176.870 -0.211 0.000 1.083 414 L CA 2.740 57.352 54.840 -0.380 0.000 0.752 414 L CB -0.709 41.340 42.059 -0.016 0.000 0.899 414 L HN 0.855 nan 8.230 nan 0.000 0.433 415 S N -1.678 113.924 115.700 -0.164 0.000 2.400 415 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 415 S C 1.704 176.247 174.600 -0.095 0.000 1.025 415 S CA 1.221 59.361 58.200 -0.100 0.000 0.993 415 S CB -0.720 62.435 63.200 -0.075 0.000 0.808 415 S HN 0.521 nan 8.310 nan 0.000 0.478 416 D N 1.814 122.129 120.400 -0.141 0.000 2.084 416 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 416 D C 2.412 178.674 176.300 -0.063 0.000 0.985 416 D CA 1.728 55.669 54.000 -0.098 0.000 0.826 416 D CB -0.702 40.029 40.800 -0.114 0.000 0.978 416 D HN 0.506 nan 8.370 nan 0.000 0.456 417 V N -0.306 119.553 119.914 -0.091 0.000 2.490 417 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 417 V C 2.234 178.344 176.094 0.028 0.000 1.061 417 V CA 0.986 63.289 62.300 0.005 0.000 1.064 417 V CB -0.583 31.285 31.823 0.075 0.000 0.670 417 V HN 0.039 nan 8.190 nan 0.000 0.461 418 I N 1.264 121.834 120.570 -0.001 0.000 2.394 418 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 418 I C 2.285 178.418 176.117 0.026 0.000 1.136 418 I CA 1.755 63.063 61.300 0.013 0.000 1.425 418 I CB -1.263 36.728 38.000 -0.015 0.000 1.079 418 I HN 0.373 nan 8.210 nan 0.000 0.425 419 D N 0.515 120.924 120.400 0.015 0.000 2.123 419 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 419 D C 2.256 178.588 176.300 0.053 0.000 0.976 419 D CA 0.727 54.745 54.000 0.029 0.000 0.831 419 D CB -0.121 40.686 40.800 0.012 0.000 0.974 419 D HN 0.170 nan 8.370 nan 0.000 0.469 420 R N 0.422 120.953 120.500 0.052 0.000 2.120 420 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 420 R C 2.244 178.614 176.300 0.115 0.000 1.123 420 R CA 0.291 56.435 56.100 0.074 0.000 0.975 420 R CB -0.951 29.390 30.300 0.068 0.000 0.866 420 R HN 0.261 nan 8.270 nan 0.000 0.446 421 L N 1.388 122.680 121.223 0.115 0.000 2.095 421 L HA -0.017 4.323 4.340 -0.000 0.000 0.204 421 L C 2.200 179.191 176.870 0.201 0.000 1.080 421 L CA 1.692 56.620 54.840 0.147 0.000 0.759 421 L CB -0.491 41.611 42.059 0.071 0.000 0.914 421 L HN 0.146 nan 8.230 nan 0.000 0.439 422 E N -0.649 119.636 120.200 0.143 0.000 2.273 422 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 422 E C 1.665 178.425 176.600 0.268 0.000 1.002 422 E CA 1.194 57.693 56.400 0.164 0.000 0.828 422 E CB 0.014 29.771 29.700 0.096 0.000 0.747 422 E HN 0.653 nan 8.360 nan 0.000 0.491 423 A N -0.036 122.907 122.820 0.206 0.000 2.192 423 A HA 0.048 4.368 4.320 -0.000 0.000 0.208 423 A C 0.728 178.371 177.584 0.099 0.000 1.220 423 A CA 0.141 52.256 52.037 0.130 0.000 0.900 423 A CB 0.591 19.641 19.000 0.084 0.000 0.937 423 A HN 0.165 nan 8.150 nan 0.000 0.487 424 D N 0.612 121.112 120.400 0.167 0.000 2.590 424 D HA 0.152 4.792 4.640 -0.000 0.000 0.280 424 D C 0.204 176.674 176.300 0.283 0.000 1.197 424 D CA -0.267 53.840 54.000 0.179 0.000 0.967 424 D CB -0.237 40.666 40.800 0.173 0.000 0.987 424 D HN 0.589 nan 8.370 nan 0.000 0.508 425 H N 0.600 119.716 119.070 0.076 0.000 3.007 425 H HA 0.226 4.781 4.556 -0.000 0.000 0.251 425 H C 0.761 175.969 175.328 -0.200 0.000 1.188 425 H CA -0.207 55.762 56.048 -0.133 0.000 1.017 425 H CB 0.004 29.678 29.762 -0.146 0.000 1.805 425 H HN 0.320 nan 8.280 nan 0.000 0.659 426 E N 1.941 122.059 120.200 -0.137 0.000 2.106 426 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 426 E C 1.667 178.221 176.600 -0.078 0.000 0.984 426 E CA 1.569 57.906 56.400 -0.106 0.000 0.806 426 E CB -0.258 29.418 29.700 -0.039 0.000 0.750 426 E HN 0.669 nan 8.360 nan 0.000 0.458 427 Y N -0.902 119.266 120.300 -0.219 0.000 2.315 427 Y HA -0.139 4.410 4.550 -0.000 0.000 0.288 427 Y C 1.760 177.530 175.900 -0.217 0.000 1.154 427 Y CA 0.214 58.182 58.100 -0.220 0.000 1.229 427 Y CB -0.268 37.967 38.460 -0.376 0.000 0.980 427 Y HN 0.032 nan 8.280 nan 0.000 0.540 428 L N 1.207 121.874 121.223 -0.927 0.000 2.072 428 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 428 L C 2.612 179.310 176.870 -0.288 0.000 1.079 428 L CA 2.303 56.650 54.840 -0.821 0.000 0.752 428 L CB -1.508 39.885 42.059 -1.111 0.000 0.906 428 L HN 0.603 nan 8.230 nan 0.000 0.436 429 T N -3.668 110.772 114.554 -0.189 0.000 3.118 429 T HA 0.004 4.354 4.350 -0.000 0.000 0.260 429 T C 0.771 175.387 174.700 -0.140 0.000 1.139 429 T CA -0.223 61.827 62.100 -0.084 0.000 1.085 429 T CB -0.311 68.554 68.868 -0.005 0.000 0.934 429 T HN 0.111 nan 8.240 nan 0.000 0.518 430 E N 1.478 121.556 120.200 -0.204 0.000 2.437 430 E HA 0.285 4.635 4.350 -0.000 0.000 0.263 430 E C 1.495 177.797 176.600 -0.496 0.000 1.030 430 E CA 0.875 57.112 56.400 -0.272 0.000 0.934 430 E CB 0.186 29.734 29.700 -0.254 0.000 0.943 430 E HN 0.498 nan 8.360 nan 0.000 0.444 431 G N 2.282 110.851 108.800 -0.386 0.000 2.200 431 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 431 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 431 G C 0.949 175.728 174.900 -0.201 0.000 0.993 431 G CA 0.866 45.776 45.100 -0.318 0.000 0.701 431 G HN 1.221 nan 8.290 nan 0.000 0.524 432 G N -2.484 106.208 108.800 -0.180 0.000 2.160 432 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.251 432 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.251 432 G C 1.250 176.057 174.900 -0.154 0.000 1.008 432 G CA 1.076 46.101 45.100 -0.126 0.000 0.724 432 G HN 1.436 nan 8.290 nan 0.000 0.514 433 V N -1.141 118.656 119.914 -0.194 0.000 2.270 433 V HA 0.161 4.280 4.120 -0.000 0.000 0.245 433 V C 1.359 177.277 176.094 -0.292 0.000 1.043 433 V CA 1.771 63.945 62.300 -0.211 0.000 1.014 433 V CB -0.347 31.384 31.823 -0.153 0.000 0.645 433 V HN 0.335 nan 8.190 nan 0.000 0.447 434 F N 0.359 120.148 119.950 -0.270 0.000 2.458 434 F HA 0.474 5.001 4.527 -0.000 0.000 0.336 434 F C 0.657 176.344 175.800 -0.188 0.000 1.114 434 F CA -0.713 57.127 58.000 -0.267 0.000 0.987 434 F CB 1.544 40.337 39.000 -0.345 0.000 1.130 434 F HN -0.008 nan 8.300 nan 0.000 0.458 435 T N -0.908 113.639 114.554 -0.011 0.000 2.918 435 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 435 T C 0.985 175.702 174.700 0.028 0.000 1.001 435 T CA -0.882 61.213 62.100 -0.009 0.000 1.041 435 T CB 1.102 69.942 68.868 -0.046 0.000 1.028 435 T HN 0.449 nan 8.240 nan 0.000 0.511 436 N N 1.079 119.803 118.700 0.039 0.000 2.104 436 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 436 N C 1.500 177.030 175.510 0.033 0.000 1.024 436 N CA 1.726 54.804 53.050 0.047 0.000 0.853 436 N CB -0.629 37.908 38.487 0.084 0.000 1.008 436 N HN 0.921 nan 8.380 nan 0.000 0.424 437 D N 0.508 120.932 120.400 0.041 0.000 2.104 437 D HA -0.153 4.486 4.640 -0.000 0.000 0.194 437 D C 2.019 178.363 176.300 0.074 0.000 0.994 437 D CA 0.721 54.754 54.000 0.056 0.000 0.830 437 D CB -0.189 40.639 40.800 0.048 0.000 0.959 437 D HN 0.082 nan 8.370 nan 0.000 0.452 438 L N 0.375 121.628 121.223 0.050 0.000 2.012 438 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 438 L C 2.193 179.179 176.870 0.194 0.000 1.073 438 L CA 1.637 56.529 54.840 0.086 0.000 0.748 438 L CB -0.620 41.440 42.059 0.002 0.000 0.891 438 L HN 0.273 nan 8.230 nan 0.000 0.431 439 I N -0.617 120.040 120.570 0.145 0.000 2.286 439 I HA -0.270 3.899 4.170 -0.000 0.000 0.248 439 I C 2.350 178.544 176.117 0.129 0.000 1.115 439 I CA 1.360 62.742 61.300 0.138 0.000 1.392 439 I CB -0.334 37.585 38.000 -0.135 0.000 1.065 439 I HN 0.361 nan 8.210 nan 0.000 0.418 440 E N 0.164 120.414 120.200 0.083 0.000 2.106 440 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 440 E C 2.116 178.806 176.600 0.151 0.000 0.984 440 E CA 1.726 58.181 56.400 0.091 0.000 0.806 440 E CB -0.100 29.645 29.700 0.074 0.000 0.750 440 E HN 0.453 nan 8.360 nan 0.000 0.458 441 T N 0.729 115.401 114.554 0.197 0.000 2.737 441 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 441 T C 1.270 176.158 174.700 0.313 0.000 1.038 441 T CA 0.859 63.105 62.100 0.243 0.000 1.144 441 T CB -0.336 68.689 68.868 0.261 0.000 0.866 441 T HN 0.409 nan 8.240 nan 0.000 0.434 442 W N 1.723 123.097 121.300 0.123 0.000 2.355 442 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 442 W C 1.859 178.413 176.519 0.058 0.000 1.206 442 W CA 0.991 58.389 57.345 0.087 0.000 1.284 442 W CB -0.450 29.053 29.460 0.071 0.000 1.145 442 W HN 0.230 nan 8.180 nan 0.000 0.502 443 I N 0.689 121.388 120.570 0.215 0.000 2.286 443 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 443 I C 2.550 178.688 176.117 0.034 0.000 1.115 443 I CA 1.575 62.920 61.300 0.075 0.000 1.392 443 I CB -0.699 37.348 38.000 0.079 0.000 1.065 443 I HN -0.163 nan 8.210 nan 0.000 0.418 444 S N 0.631 116.379 115.700 0.080 0.000 2.345 444 S HA -0.183 4.287 4.470 -0.000 0.000 0.220 444 S C 1.897 176.515 174.600 0.030 0.000 1.031 444 S CA 1.296 59.529 58.200 0.055 0.000 0.996 444 S CB -0.527 62.724 63.200 0.086 0.000 0.882 444 S HN 0.376 nan 8.310 nan 0.000 0.445 445 F N 2.787 122.688 119.950 -0.082 0.000 2.095 445 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 445 F C 2.240 177.915 175.800 -0.207 0.000 1.104 445 F CA 1.436 59.354 58.000 -0.137 0.000 1.232 445 F CB -0.073 38.829 39.000 -0.163 0.000 0.987 445 F HN -0.013 nan 8.300 nan 0.000 0.475 446 K N 0.411 120.801 120.400 -0.017 0.000 2.057 446 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 446 K C 2.149 178.682 176.600 -0.111 0.000 1.049 446 K CA 1.542 57.753 56.287 -0.127 0.000 0.931 446 K CB -0.621 31.720 32.500 -0.265 0.000 0.714 446 K HN 0.353 nan 8.250 nan 0.000 0.440 447 R N 0.846 121.292 120.500 -0.091 0.000 2.066 447 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 447 R C 2.316 178.556 176.300 -0.099 0.000 1.131 447 R CA 1.342 57.395 56.100 -0.077 0.000 0.955 447 R CB -0.089 30.181 30.300 -0.050 0.000 0.851 447 R HN 0.348 nan 8.270 nan 0.000 0.432 448 E N -0.075 120.047 120.200 -0.130 0.000 2.112 448 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 448 E C 1.338 177.809 176.600 -0.216 0.000 0.979 448 E CA 0.644 56.950 56.400 -0.156 0.000 0.814 448 E CB 0.146 29.751 29.700 -0.159 0.000 0.762 448 E HN 0.307 nan 8.360 nan 0.000 0.460 449 N N 0.406 118.913 118.700 -0.322 0.000 2.356 449 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 449 N C 0.570 175.954 175.510 -0.210 0.000 1.075 449 N CA 0.558 53.389 53.050 -0.365 0.000 0.889 449 N CB 0.600 38.623 38.487 -0.773 0.000 0.999 449 N HN 0.197 nan 8.380 nan 0.000 0.464 450 E N 0.200 120.310 120.200 -0.150 0.000 2.676 450 E HA 0.062 4.411 4.350 -0.000 0.000 0.222 450 E C 0.490 177.048 176.600 -0.071 0.000 0.968 450 E CA -0.196 56.149 56.400 -0.092 0.000 1.090 450 E CB 0.847 30.509 29.700 -0.064 0.000 1.066 450 E HN 0.088 nan 8.360 nan 0.000 0.496 451 E N 1.107 121.274 120.200 -0.055 0.000 2.790 451 E HA -0.294 4.056 4.350 -0.000 0.000 0.259 451 E C -1.157 175.418 176.600 -0.041 0.000 1.064 451 E CA 2.416 58.789 56.400 -0.046 0.000 1.581 451 E CB -1.114 28.555 29.700 -0.052 0.000 1.438 451 E HN 0.254 nan 8.360 nan 0.000 0.414 452 P HA -0.114 nan 4.420 nan 0.000 0.215 452 P C 1.806 179.087 177.300 -0.033 0.000 1.153 452 P CA 1.767 64.838 63.100 -0.049 0.000 0.853 452 P CB -0.021 31.636 31.700 -0.071 0.000 0.788 453 V N -0.303 119.590 119.914 -0.034 0.000 2.358 453 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 453 V C 2.278 178.378 176.094 0.010 0.000 1.047 453 V CA 2.110 64.400 62.300 -0.017 0.000 1.035 453 V CB -1.386 30.426 31.823 -0.019 0.000 0.658 453 V HN 0.136 nan 8.190 nan 0.000 0.452 454 N N 0.704 119.405 118.700 0.003 0.000 2.223 454 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 454 N C 1.639 177.161 175.510 0.019 0.000 1.016 454 N CA 1.744 54.802 53.050 0.012 0.000 0.863 454 N CB -0.268 38.217 38.487 -0.003 0.000 0.983 454 N HN 0.690 nan 8.380 nan 0.000 0.429 455 I N -2.931 117.646 120.570 0.011 0.000 3.059 455 I HA 0.123 4.293 4.170 -0.000 0.000 0.270 455 I C -0.079 176.060 176.117 0.037 0.000 1.238 455 I CA 0.249 61.559 61.300 0.017 0.000 1.478 455 I CB -0.037 37.965 38.000 0.004 0.000 1.097 455 I HN -0.099 nan 8.210 nan 0.000 0.455 456 R N 2.685 123.212 120.500 0.045 0.000 2.221 456 R HA 0.423 4.763 4.340 -0.000 0.000 0.327 456 R C -2.305 174.066 176.300 0.118 0.000 1.033 456 R CA -1.760 54.382 56.100 0.069 0.000 0.887 456 R CB 0.401 30.727 30.300 0.043 0.000 1.057 456 R HN 0.061 nan 8.270 nan 0.000 0.455 457 P HA -0.075 nan 4.420 nan 0.000 0.265 457 P C -0.824 176.667 177.300 0.318 0.000 1.193 457 P CA 0.145 63.400 63.100 0.260 0.000 0.765 457 P CB 0.412 32.334 31.700 0.369 0.000 0.823 458 H N 4.562 123.766 119.070 0.223 0.000 2.582 458 H HA 0.152 4.708 4.556 -0.000 0.000 0.345 458 H C -1.410 174.114 175.328 0.326 0.000 1.104 458 H CA -1.612 54.562 56.048 0.211 0.000 1.390 458 H CB 0.898 30.757 29.762 0.162 0.000 1.461 458 H HN 0.335 nan 8.280 nan 0.000 0.551 459 P HA -0.214 nan 4.420 nan 0.000 0.217 459 P C 0.687 178.288 177.300 0.501 0.000 1.148 459 P CA 1.203 64.495 63.100 0.320 0.000 0.828 459 P CB -0.032 31.727 31.700 0.099 0.000 0.783 460 Y N 0.623 121.233 120.300 0.517 0.000 2.497 460 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 460 Y C 1.937 177.893 175.900 0.093 0.000 1.137 460 Y CA 1.130 59.371 58.100 0.235 0.000 1.285 460 Y CB -0.505 38.004 38.460 0.081 0.000 0.991 460 Y HN 0.060 nan 8.280 nan 0.000 0.556 461 E N -1.228 119.100 120.200 0.212 0.000 2.204 461 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 461 E C 1.627 178.137 176.600 -0.150 0.000 0.989 461 E CA 0.985 57.399 56.400 0.023 0.000 0.824 461 E CB -0.262 29.540 29.700 0.169 0.000 0.756 461 E HN 0.469 nan 8.360 nan 0.000 0.477 462 F N 0.568 120.539 119.950 0.036 0.000 2.293 462 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 462 F C 2.375 178.142 175.800 -0.055 0.000 1.089 462 F CA 0.737 58.775 58.000 0.062 0.000 1.377 462 F CB -0.170 38.877 39.000 0.078 0.000 1.051 462 F HN 0.014 nan 8.300 nan 0.000 0.511 463 A N -0.126 122.652 122.820 -0.070 0.000 1.898 463 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 463 A C 1.982 179.346 177.584 -0.367 0.000 1.181 463 A CA 1.425 53.316 52.037 -0.244 0.000 0.620 463 A CB -0.768 17.949 19.000 -0.472 0.000 0.819 463 A HN 0.245 nan 8.150 nan 0.000 0.442 464 L N -2.250 118.604 121.223 -0.615 0.000 2.131 464 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 464 L C 1.606 178.064 176.870 -0.687 0.000 1.087 464 L CA 1.631 55.981 54.840 -0.817 0.000 0.767 464 L CB -0.813 40.409 42.059 -1.395 0.000 0.917 464 L HN 0.558 nan 8.230 nan 0.000 0.441 465 Y N -4.586 115.647 120.300 -0.112 0.000 2.527 465 Y HA 0.124 4.674 4.550 -0.000 0.000 0.247 465 Y C 1.868 177.714 175.900 -0.090 0.000 1.138 465 Y CA -1.183 56.851 58.100 -0.111 0.000 1.228 465 Y CB -0.938 37.424 38.460 -0.162 0.000 1.252 465 Y HN 0.021 nan 8.280 nan 0.000 0.531 466 Y N 1.855 122.137 120.300 -0.030 0.000 2.207 466 Y HA -0.219 4.331 4.550 -0.000 0.000 0.287 466 Y C 1.070 176.982 175.900 0.019 0.000 1.156 466 Y CA 1.885 59.987 58.100 0.003 0.000 1.182 466 Y CB 0.054 38.561 38.460 0.078 0.000 0.979 466 Y HN 0.031 nan 8.280 nan 0.000 0.521 467 D N 0.159 120.647 120.400 0.146 0.000 2.328 467 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 467 D C 0.957 177.269 176.300 0.020 0.000 1.066 467 D CA 0.655 54.706 54.000 0.085 0.000 0.861 467 D CB -0.740 40.122 40.800 0.103 0.000 0.912 467 D HN 0.265 nan 8.370 nan 0.000 0.521 501 S N 1.218 116.912 115.700 -0.010 0.000 2.580 501 S HA 0.376 4.846 4.470 -0.000 0.000 0.266 501 S C -0.596 173.999 174.600 -0.008 0.000 1.354 501 S CA -0.077 58.117 58.200 -0.010 0.000 1.008 501 S CB 1.892 65.084 63.200 -0.013 0.000 0.898 501 S HN 0.057 nan 8.310 nan 0.000 0.555 502 P HA 0.033 nan 4.420 nan 0.000 0.221 502 P C 1.649 178.948 177.300 -0.002 0.000 1.150 502 P CA 1.542 64.640 63.100 -0.002 0.000 0.800 502 P CB -0.885 30.816 31.700 0.001 0.000 0.787 503 G N 1.395 110.116 108.800 -0.131 0.000 3.404 503 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.321 503 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.321 503 G C 1.468 176.351 174.900 -0.028 0.000 2.091 503 G CA 1.712 46.770 45.100 -0.071 0.000 2.356 503 G HN 0.388 nan 8.290 nan 0.000 0.896 504 N N 0.969 119.300 118.700 -0.615 0.000 1.870 504 N HA -0.241 4.499 4.740 -0.000 0.000 0.142 504 N C 0.926 176.106 175.510 -0.549 0.000 0.637 504 N CA 2.492 55.258 53.050 -0.472 0.000 0.828 504 N CB -0.278 38.073 38.487 -0.227 0.000 0.846 504 N HN 0.880 nan 8.380 nan 0.000 1.221 602 E N 0.993 121.205 120.200 0.019 0.000 2.441 602 E HA 0.420 4.770 4.350 -0.000 0.000 0.207 602 E C 0.512 177.108 176.600 -0.008 0.000 0.803 602 E CA -0.029 56.373 56.400 0.004 0.000 1.240 602 E CB 0.243 29.941 29.700 -0.004 0.000 1.233 602 E HN 0.152 nan 8.360 nan 0.000 0.590 603 K N 0.000 120.387 120.400 -0.022 0.000 2.780 603 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 603 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 603 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 603 K HN 0.000 nan 8.250 nan 0.000 0.543