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 2fty_1_D DATA FIRST_RESID 2 DATA SEQUENCE PIYDLIIKNG IICTASDIYA AEIAVNNGKV QLIAASIDPS LGSEVIDAEG DATA SEQUENCE AFITPGGIDA HVHVDEPLKL LGDVVDTMEH ATRSAVAGGT TTVVAFSTQD DATA SEQUENCE VSKKGPSALA ESVKLDVDEY SEQTLYCDYG LHLILFQIEK PSVEARELLD DATA SEQUENCE VQLQAAYNDY GVSSVXMFMT YPGLQISDYD IMSAMYATRK NGFTTMLHAE DATA SEQUENCE NGDMVKWMIE ALEEQGLTDA YYHGVSRPSI VEGEATNRAI TLATTMDTPI DATA SEQUENCE LFVHVSSPQA AEVIKQAQTK GLKVYAETCP QYALLSDAIT RCHXXXXXXX DATA SEQUENCE XXXGIDLSSI SESPFTNPDD RFIGSKYICS PPIRPEGTQK SIWKGMNNGT DATA SEQUENCE FTIVGSDHCS YNYYEKTSTA SKHRAFDPEN NKNGEFRYIP NGLPGVCTRM DATA SEQUENCE PLLYDYGYLR GNLTSMMKLV EIQCTNPAKV YGMYPQKGSI LPGVSDADLV DATA SEQUENCE IWYPDDSKKE YNSKPKLITN KLMEHNCDYT PFEGIEIKNW PRYTIVKGKI DATA SEQUENCE VYKEGEILKE NADGKYLKRG KSFMCTPKNE WVTEWRPKYE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.225 177.300 -0.124 0.000 1.155 2 P CA 0.000 63.056 63.100 -0.072 0.000 0.800 2 P CB 0.000 31.677 31.700 -0.037 0.000 0.726 3 I N -2.902 117.517 120.570 -0.253 0.000 2.761 3 I HA 0.106 4.276 4.170 -0.000 0.000 0.261 3 I C -0.050 175.784 176.117 -0.473 0.000 1.198 3 I CA 0.534 61.580 61.300 -0.422 0.000 1.482 3 I CB -0.401 37.230 38.000 -0.615 0.000 1.100 3 I HN 0.155 nan 8.210 nan 0.000 0.445 4 Y N 1.194 121.487 120.300 -0.012 0.000 2.429 4 Y HA 0.343 4.893 4.550 -0.000 0.000 0.342 4 Y C 0.736 176.627 175.900 -0.015 0.000 1.004 4 Y CA -1.132 56.960 58.100 -0.014 0.000 1.075 4 Y CB 1.137 39.587 38.460 -0.016 0.000 1.214 4 Y HN -0.171 nan 8.280 nan 0.000 0.455 5 D N 1.199 121.689 120.400 0.150 0.000 2.144 5 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 5 D C -0.294 176.044 176.300 0.063 0.000 0.978 5 D CA 1.552 55.597 54.000 0.076 0.000 0.833 5 D CB 0.382 41.212 40.800 0.051 0.000 0.961 5 D HN 0.281 nan 8.370 nan 0.000 0.470 6 L N 0.081 121.342 121.223 0.064 0.000 2.493 6 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 6 L C -1.738 175.117 176.870 -0.024 0.000 0.954 6 L CA -0.451 54.394 54.840 0.009 0.000 0.844 6 L CB 2.228 44.276 42.059 -0.019 0.000 1.302 6 L HN -0.233 nan 8.230 nan 0.000 0.405 7 I N 5.859 126.404 120.570 -0.041 0.000 2.436 7 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 7 I C -0.793 175.264 176.117 -0.100 0.000 1.010 7 I CA -0.525 60.730 61.300 -0.075 0.000 1.098 7 I CB 1.927 39.908 38.000 -0.032 0.000 1.266 7 I HN 0.476 nan 8.210 nan 0.000 0.434 8 I N 6.564 127.063 120.570 -0.120 0.000 2.328 8 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 8 I C -0.124 175.928 176.117 -0.110 0.000 1.012 8 I CA -0.569 60.649 61.300 -0.135 0.000 1.195 8 I CB 0.823 38.735 38.000 -0.146 0.000 1.350 8 I HN 0.457 nan 8.210 nan 0.000 0.464 9 K N 4.988 125.329 120.400 -0.098 0.000 2.166 9 K HA 0.441 4.761 4.320 -0.000 0.000 0.245 9 K C 0.180 176.741 176.600 -0.065 0.000 0.967 9 K CA -0.837 55.407 56.287 -0.071 0.000 0.863 9 K CB 0.982 33.452 32.500 -0.051 0.000 1.107 9 K HN 0.532 nan 8.250 nan 0.000 0.436 10 N N -0.650 118.020 118.700 -0.050 0.000 2.708 10 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 10 N C -0.188 175.293 175.510 -0.047 0.000 1.123 10 N CA 1.246 54.273 53.050 -0.039 0.000 0.739 10 N CB -1.422 37.050 38.487 -0.025 0.000 1.113 10 N HN 0.859 nan 8.380 nan 0.000 0.561 11 G N -0.559 108.204 108.800 -0.062 0.000 2.597 11 G HA2 0.717 4.677 3.960 -0.000 0.000 0.317 11 G HA3 0.717 4.677 3.960 -0.000 0.000 0.317 11 G C -0.238 174.622 174.900 -0.067 0.000 1.230 11 G CA -0.532 44.533 45.100 -0.059 0.000 0.996 11 G HN 0.111 nan 8.290 nan 0.000 0.490 12 I N 1.283 121.835 120.570 -0.029 0.000 2.354 12 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 12 I C 0.086 176.227 176.117 0.039 0.000 1.007 12 I CA -0.749 60.553 61.300 0.004 0.000 1.167 12 I CB 1.006 39.054 38.000 0.081 0.000 1.320 12 I HN 0.265 nan 8.210 nan 0.000 0.458 13 I N 5.346 125.804 120.570 -0.187 0.000 2.471 13 I HA 0.133 4.303 4.170 -0.000 0.000 0.286 13 I C 0.287 176.357 176.117 -0.078 0.000 1.079 13 I CA 0.103 61.282 61.300 -0.201 0.000 1.398 13 I CB 1.037 38.751 38.000 -0.478 0.000 1.403 13 I HN 0.541 nan 8.210 nan 0.000 0.530 14 C N 6.415 125.710 119.300 -0.009 0.000 2.345 14 C HA 0.732 5.192 4.460 -0.000 0.000 0.323 14 C C 0.608 175.597 174.990 -0.002 0.000 1.276 14 C CA -0.103 58.892 59.018 -0.038 0.000 1.543 14 C CB 0.581 28.189 27.740 -0.221 0.000 2.211 14 C HN 0.956 nan 8.230 nan 0.000 0.493 15 T N 1.948 116.521 114.554 0.033 0.000 2.804 15 T HA 0.629 4.979 4.350 -0.000 0.000 0.272 15 T C 1.041 175.745 174.700 0.006 0.000 0.986 15 T CA 0.122 62.248 62.100 0.043 0.000 0.999 15 T CB 1.217 70.139 68.868 0.090 0.000 1.307 15 T HN 0.935 nan 8.240 nan 0.000 0.586 16 A N 0.182 123.011 122.820 0.016 0.000 2.172 16 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 16 A C 2.058 179.638 177.584 -0.006 0.000 1.154 16 A CA 1.509 53.545 52.037 -0.002 0.000 0.701 16 A CB -1.001 18.000 19.000 0.001 0.000 0.789 16 A HN 1.181 nan 8.150 nan 0.000 0.465 17 S N -2.601 113.102 115.700 0.005 0.000 2.679 17 S HA 0.238 4.708 4.470 -0.000 0.000 0.258 17 S C -0.276 174.327 174.600 0.005 0.000 1.068 17 S CA -0.361 57.839 58.200 -0.000 0.000 1.115 17 S CB 0.426 63.624 63.200 -0.003 0.000 1.078 17 S HN 0.309 nan 8.310 nan 0.000 0.603 18 D N 0.906 121.326 120.400 0.033 0.000 2.732 18 D HA 0.526 5.166 4.640 -0.000 0.000 0.229 18 D C -1.351 175.037 176.300 0.147 0.000 1.152 18 D CA -0.314 53.730 54.000 0.072 0.000 0.854 18 D CB 2.348 43.177 40.800 0.048 0.000 1.590 18 D HN 0.190 nan 8.370 nan 0.000 0.468 19 I N 2.422 123.099 120.570 0.179 0.000 2.478 19 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 19 I C -1.204 175.119 176.117 0.343 0.000 1.042 19 I CA -0.835 60.584 61.300 0.198 0.000 1.067 19 I CB 1.452 39.506 38.000 0.090 0.000 1.233 19 I HN 0.373 nan 8.210 nan 0.000 0.431 20 Y N 4.063 124.398 120.300 0.059 0.000 2.620 20 Y HA 0.751 5.301 4.550 -0.000 0.000 0.331 20 Y C -1.081 174.852 175.900 0.055 0.000 1.173 20 Y CA -1.405 56.726 58.100 0.051 0.000 1.076 20 Y CB 0.986 39.463 38.460 0.028 0.000 1.336 20 Y HN 0.523 nan 8.280 nan 0.000 0.459 21 A N 2.265 125.108 122.820 0.040 0.000 2.347 21 A HA 0.837 5.157 4.320 -0.000 0.000 0.287 21 A C -0.103 177.444 177.584 -0.061 0.000 1.199 21 A CA 0.537 52.545 52.037 -0.048 0.000 0.851 21 A CB -0.606 18.401 19.000 0.011 0.000 1.118 21 A HN 1.805 nan 8.150 nan 0.000 0.525 22 A N 2.959 125.673 122.820 -0.177 0.000 2.564 22 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 22 A C -0.854 176.656 177.584 -0.123 0.000 1.102 22 A CA -0.725 51.246 52.037 -0.110 0.000 0.660 22 A CB 0.837 19.792 19.000 -0.076 0.000 1.283 22 A HN 0.732 nan 8.150 nan 0.000 0.430 23 E N -0.335 119.818 120.200 -0.077 0.000 2.263 23 E HA 0.711 5.061 4.350 -0.000 0.000 0.264 23 E C -1.319 175.222 176.600 -0.098 0.000 0.923 23 E CA -0.649 55.699 56.400 -0.086 0.000 0.802 23 E CB 2.378 32.039 29.700 -0.066 0.000 1.228 23 E HN 0.494 nan 8.360 nan 0.000 0.417 24 I N 1.134 121.633 120.570 -0.119 0.000 2.498 24 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 24 I C -0.662 175.337 176.117 -0.196 0.000 1.032 24 I CA -0.849 60.367 61.300 -0.139 0.000 1.073 24 I CB 1.994 39.926 38.000 -0.113 0.000 1.251 24 I HN 0.466 nan 8.210 nan 0.000 0.426 25 A N 5.932 128.573 122.820 -0.299 0.000 2.317 25 A HA 0.845 5.165 4.320 -0.000 0.000 0.327 25 A C -0.770 176.623 177.584 -0.319 0.000 1.178 25 A CA -0.508 51.237 52.037 -0.487 0.000 0.817 25 A CB 1.277 19.554 19.000 -1.205 0.000 1.189 25 A HN 0.452 nan 8.150 nan 0.000 0.489 26 V N 2.592 122.396 119.914 -0.183 0.000 2.604 26 V HA 0.624 4.744 4.120 -0.000 0.000 0.305 26 V C -0.617 175.503 176.094 0.044 0.000 1.043 26 V CA -0.609 61.654 62.300 -0.061 0.000 0.888 26 V CB 2.039 33.836 31.823 -0.044 0.000 0.995 26 V HN 0.993 nan 8.190 nan 0.000 0.429 27 N N 2.657 121.394 118.700 0.062 0.000 2.431 27 N HA 0.379 5.119 4.740 -0.000 0.000 0.275 27 N C -0.426 175.114 175.510 0.050 0.000 1.091 27 N CA -0.433 52.675 53.050 0.096 0.000 0.922 27 N CB 1.283 39.884 38.487 0.190 0.000 1.666 27 N HN 0.520 nan 8.380 nan 0.000 0.484 28 N N 1.745 120.466 118.700 0.035 0.000 2.735 28 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 28 N C 0.647 176.161 175.510 0.007 0.000 1.083 28 N CA 1.884 54.944 53.050 0.017 0.000 0.703 28 N CB -1.345 37.151 38.487 0.014 0.000 1.005 28 N HN 1.072 nan 8.380 nan 0.000 0.550 29 G N -1.839 106.964 108.800 0.006 0.000 2.159 29 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.256 29 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.256 29 G C 0.046 174.940 174.900 -0.010 0.000 0.977 29 G CA 0.877 45.976 45.100 -0.003 0.000 0.652 29 G HN 0.568 nan 8.290 nan 0.000 0.531 30 K N -0.508 119.888 120.400 -0.007 0.000 2.435 30 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 30 K C 0.258 176.845 176.600 -0.021 0.000 0.954 30 K CA -0.952 55.326 56.287 -0.016 0.000 0.820 30 K CB 2.821 35.312 32.500 -0.015 0.000 1.292 30 K HN 0.046 nan 8.250 nan 0.000 0.436 31 V N 3.130 123.025 119.914 -0.032 0.000 2.540 31 V HA -0.052 4.068 4.120 -0.000 0.000 0.297 31 V C 0.732 176.800 176.094 -0.043 0.000 1.024 31 V CA 0.590 62.862 62.300 -0.046 0.000 1.105 31 V CB 1.075 32.873 31.823 -0.041 0.000 0.938 31 V HN 0.777 nan 8.190 nan 0.000 0.482 32 Q N 3.480 123.238 119.800 -0.069 0.000 2.391 32 Q HA 0.474 4.814 4.340 -0.000 0.000 0.243 32 Q C -0.253 175.708 176.000 -0.065 0.000 0.874 32 Q CA 0.490 56.267 55.803 -0.043 0.000 0.950 32 Q CB 0.778 29.519 28.738 0.005 0.000 1.103 32 Q HN 0.720 nan 8.270 nan 0.000 0.544 33 L N 0.289 121.438 121.223 -0.123 0.000 2.611 33 L HA 0.505 4.845 4.340 -0.000 0.000 0.260 33 L C -1.819 174.990 176.870 -0.102 0.000 0.924 33 L CA -0.519 54.251 54.840 -0.115 0.000 0.901 33 L CB 1.602 43.539 42.059 -0.203 0.000 1.369 33 L HN -0.058 nan 8.230 nan 0.000 0.415 34 I N 4.251 124.797 120.570 -0.040 0.000 2.406 34 I HA 0.845 5.015 4.170 -0.000 0.000 0.290 34 I C -0.177 175.947 176.117 0.012 0.000 0.999 34 I CA -0.281 61.014 61.300 -0.010 0.000 1.124 34 I CB 1.871 39.905 38.000 0.056 0.000 1.289 34 I HN 0.691 nan 8.210 nan 0.000 0.441 35 A N 3.849 126.671 122.820 0.004 0.000 2.593 35 A HA 0.815 5.135 4.320 -0.000 0.000 0.290 35 A C 0.469 178.068 177.584 0.025 0.000 1.126 35 A CA -0.017 52.032 52.037 0.020 0.000 0.695 35 A CB 1.179 20.181 19.000 0.004 0.000 1.290 35 A HN 0.771 nan 8.150 nan 0.000 0.414 36 A N 0.029 122.870 122.820 0.036 0.000 1.908 36 A HA 0.322 4.642 4.320 -0.000 0.000 0.218 36 A C 1.219 178.810 177.584 0.012 0.000 1.181 36 A CA 2.314 54.371 52.037 0.033 0.000 0.627 36 A CB -0.369 18.652 19.000 0.035 0.000 0.818 36 A HN 2.009 nan 8.150 nan 0.000 0.445 37 S N -1.678 114.026 115.700 0.007 0.000 2.543 37 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 37 S C -1.357 173.245 174.600 0.003 0.000 1.148 37 S CA -0.666 57.535 58.200 0.002 0.000 0.914 37 S CB 0.721 63.925 63.200 0.008 0.000 1.096 37 S HN 0.278 nan 8.310 nan 0.000 0.471 38 I N 3.016 123.584 120.570 -0.003 0.000 2.466 38 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 38 I C -0.583 175.550 176.117 0.028 0.000 1.026 38 I CA -0.830 60.478 61.300 0.013 0.000 1.078 38 I CB 1.848 39.837 38.000 -0.018 0.000 1.249 38 I HN 0.574 nan 8.210 nan 0.000 0.429 39 D N 9.099 129.528 120.400 0.047 0.000 2.426 39 D HA 0.009 4.649 4.640 -0.000 0.000 0.261 39 D C -1.284 175.046 176.300 0.049 0.000 1.245 39 D CA -1.552 52.473 54.000 0.042 0.000 0.917 39 D CB 1.113 41.939 40.800 0.044 0.000 1.123 39 D HN 0.274 nan 8.370 nan 0.000 0.508 40 P HA -0.164 nan 4.420 nan 0.000 0.221 40 P C 1.060 178.380 177.300 0.032 0.000 1.145 40 P CA 0.784 63.901 63.100 0.028 0.000 0.795 40 P CB 0.027 31.735 31.700 0.013 0.000 0.775 41 S N -0.774 114.943 115.700 0.028 0.000 2.515 41 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 41 S C 1.812 176.425 174.600 0.021 0.000 0.987 41 S CA 0.371 58.583 58.200 0.020 0.000 0.936 41 S CB -1.334 61.872 63.200 0.010 0.000 0.766 41 S HN 0.128 nan 8.310 nan 0.000 0.528 42 L N 0.944 122.196 121.223 0.049 0.000 2.558 42 L HA 0.330 4.670 4.340 -0.000 0.000 0.225 42 L C 1.271 178.194 176.870 0.088 0.000 1.128 42 L CA 0.104 54.972 54.840 0.048 0.000 0.868 42 L CB -0.399 41.734 42.059 0.123 0.000 1.006 42 L HN 0.458 nan 8.230 nan 0.000 0.454 43 G N -1.802 107.062 108.800 0.107 0.000 2.482 43 G HA2 0.359 4.319 3.960 -0.000 0.000 0.317 43 G HA3 0.359 4.319 3.960 -0.000 0.000 0.317 43 G C 0.294 175.226 174.900 0.053 0.000 1.241 43 G CA -0.277 44.894 45.100 0.118 0.000 0.967 43 G HN -0.128 nan 8.290 nan 0.000 0.482 44 S N -0.133 115.595 115.700 0.046 0.000 2.387 44 S HA 0.011 4.481 4.470 -0.000 0.000 0.226 44 S C 0.772 175.385 174.600 0.021 0.000 1.026 44 S CA 1.012 59.227 58.200 0.025 0.000 0.972 44 S CB 0.051 63.264 63.200 0.022 0.000 0.814 44 S HN 0.673 nan 8.310 nan 0.000 0.477 45 E N 0.433 120.645 120.200 0.021 0.000 2.275 45 E HA 0.492 4.842 4.350 -0.000 0.000 0.270 45 E C -1.844 174.750 176.600 -0.009 0.000 0.882 45 E CA -0.436 55.968 56.400 0.007 0.000 0.758 45 E CB 1.811 31.516 29.700 0.008 0.000 1.195 45 E HN -0.097 nan 8.360 nan 0.000 0.419 46 V N 5.621 125.523 119.914 -0.020 0.000 2.448 46 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 46 V C -0.186 175.859 176.094 -0.082 0.000 1.025 46 V CA -0.636 61.638 62.300 -0.043 0.000 0.859 46 V CB 1.411 33.221 31.823 -0.022 0.000 0.988 46 V HN 0.640 nan 8.190 nan 0.000 0.431 47 I N 3.515 123.997 120.570 -0.147 0.000 2.354 47 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 47 I C -0.492 175.516 176.117 -0.181 0.000 0.989 47 I CA -0.380 60.773 61.300 -0.246 0.000 1.188 47 I CB 1.729 39.425 38.000 -0.506 0.000 1.342 47 I HN 0.535 nan 8.210 nan 0.000 0.457 48 D N 5.434 125.759 120.400 -0.126 0.000 2.380 48 D HA 0.335 4.975 4.640 -0.000 0.000 0.230 48 D C 0.698 176.952 176.300 -0.076 0.000 1.154 48 D CA -0.259 53.699 54.000 -0.071 0.000 0.859 48 D CB 1.809 42.601 40.800 -0.015 0.000 1.045 48 D HN 0.632 nan 8.370 nan 0.000 0.495 49 A N 3.889 126.657 122.820 -0.087 0.000 2.167 49 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 49 A C 0.793 178.363 177.584 -0.022 0.000 1.151 49 A CA 0.364 52.355 52.037 -0.077 0.000 0.735 49 A CB -0.479 18.472 19.000 -0.081 0.000 0.802 49 A HN 0.788 nan 8.150 nan 0.000 0.467 50 E N -2.498 117.704 120.200 0.003 0.000 2.360 50 E HA -0.253 4.097 4.350 -0.000 0.000 0.238 50 E C 0.825 177.438 176.600 0.022 0.000 1.186 50 E CA 0.378 56.803 56.400 0.041 0.000 0.719 50 E CB -2.217 27.553 29.700 0.118 0.000 1.236 50 E HN 1.521 nan 8.360 nan 0.000 0.386 51 G N -1.492 107.298 108.800 -0.018 0.000 2.179 51 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 51 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 51 G C 0.399 175.227 174.900 -0.120 0.000 0.977 51 G CA 0.339 45.406 45.100 -0.056 0.000 0.641 51 G HN 0.996 nan 8.290 nan 0.000 0.533 52 A N -0.380 122.394 122.820 -0.077 0.000 2.313 52 A HA 0.740 5.060 4.320 -0.000 0.000 0.261 52 A C 0.300 177.851 177.584 -0.055 0.000 1.090 52 A CA -0.404 51.582 52.037 -0.085 0.000 0.807 52 A CB 0.347 19.366 19.000 0.033 0.000 1.055 52 A HN 0.614 nan 8.150 nan 0.000 0.492 53 F N -0.107 119.926 119.950 0.139 0.000 2.518 53 F HA 0.277 4.804 4.527 0.000 0.000 0.359 53 F C 0.414 176.334 175.800 0.199 0.000 1.118 53 F CA 0.505 58.576 58.000 0.119 0.000 1.287 53 F CB 0.507 39.554 39.000 0.078 0.000 1.132 53 F HN 0.248 nan 8.300 nan 0.000 0.587 54 I N 2.601 123.361 120.570 0.316 0.000 2.362 54 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 54 I C -0.085 176.147 176.117 0.192 0.000 0.994 54 I CA -0.418 61.001 61.300 0.199 0.000 1.158 54 I CB 1.647 39.676 38.000 0.049 0.000 1.315 54 I HN 0.593 nan 8.210 nan 0.000 0.451 55 T N 3.456 118.154 114.554 0.240 0.000 2.932 55 T HA 0.629 4.979 4.350 -0.000 0.000 0.289 55 T C -2.754 172.010 174.700 0.107 0.000 1.039 55 T CA -2.455 59.752 62.100 0.178 0.000 1.024 55 T CB 1.890 70.934 68.868 0.293 0.000 1.090 55 T HN 0.107 nan 8.240 nan 0.000 0.496 56 P HA 0.297 nan 4.420 nan 0.000 0.271 56 P C 0.553 177.885 177.300 0.052 0.000 1.233 56 P CA -0.096 63.036 63.100 0.053 0.000 0.789 56 P CB -0.035 31.700 31.700 0.057 0.000 0.951 57 G N 0.338 109.152 108.800 0.023 0.000 2.491 57 G HA2 0.404 4.364 3.960 -0.000 0.000 0.242 57 G HA3 0.404 4.364 3.960 -0.000 0.000 0.242 57 G C 0.407 175.319 174.900 0.020 0.000 1.266 57 G CA -0.153 44.948 45.100 0.003 0.000 0.844 57 G HN 0.592 nan 8.290 nan 0.000 0.571 58 G N -0.582 108.225 108.800 0.011 0.000 2.544 58 G HA2 0.436 4.396 3.960 -0.000 0.000 0.242 58 G HA3 0.436 4.396 3.960 -0.000 0.000 0.242 58 G C -0.364 174.545 174.900 0.014 0.000 1.247 58 G CA -0.460 44.655 45.100 0.025 0.000 0.840 58 G HN 0.609 nan 8.290 nan 0.000 0.578 59 I N 1.105 121.694 120.570 0.032 0.000 2.439 59 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 59 I C -1.119 175.025 176.117 0.045 0.000 1.021 59 I CA -0.606 60.712 61.300 0.031 0.000 1.091 59 I CB 2.193 40.222 38.000 0.048 0.000 1.242 59 I HN 0.298 nan 8.210 nan 0.000 0.439 60 D N 5.679 126.093 120.400 0.023 0.000 2.454 60 D HA 0.433 5.073 4.640 -0.000 0.000 0.225 60 D C 0.413 176.730 176.300 0.028 0.000 1.081 60 D CA -0.276 53.751 54.000 0.044 0.000 0.864 60 D CB 1.799 42.613 40.800 0.024 0.000 1.040 60 D HN 0.599 nan 8.370 nan 0.000 0.517 61 A N 3.625 126.491 122.820 0.077 0.000 2.370 61 A HA 0.066 4.386 4.320 -0.000 0.000 0.238 61 A C 0.404 178.014 177.584 0.043 0.000 1.289 61 A CA -0.037 51.997 52.037 -0.004 0.000 0.885 61 A CB -0.362 18.653 19.000 0.025 0.000 0.961 61 A HN 0.656 nan 8.150 nan 0.000 0.499 62 H N -0.859 118.240 119.070 0.047 0.000 2.490 62 H HA 0.506 5.062 4.556 -0.000 0.000 0.230 62 H C -1.680 173.730 175.328 0.137 0.000 1.417 62 H CA -0.190 55.953 56.048 0.158 0.000 1.449 62 H CB 0.751 30.663 29.762 0.250 0.000 1.649 62 H HN 0.035 nan 8.280 nan 0.000 0.519 63 V N 3.532 123.508 119.914 0.104 0.000 2.540 63 V HA 0.247 4.367 4.120 -0.000 0.000 0.302 63 V C -0.411 175.740 176.094 0.095 0.000 1.035 63 V CA -0.817 61.565 62.300 0.138 0.000 0.873 63 V CB 1.674 33.517 31.823 0.033 0.000 0.992 63 V HN 0.676 nan 8.190 nan 0.000 0.428 64 H N 3.450 122.760 119.070 0.399 0.000 2.504 64 H HA 0.621 5.177 4.556 -0.000 0.000 0.322 64 H C -0.712 174.742 175.328 0.210 0.000 1.055 64 H CA -0.299 55.940 56.048 0.318 0.000 1.231 64 H CB 2.109 32.011 29.762 0.233 0.000 1.417 64 H HN 0.353 nan 8.280 nan 0.000 0.472 65 V N 2.372 122.443 119.914 0.262 0.000 2.919 65 V HA 0.004 4.124 4.120 -0.000 0.000 0.316 65 V C 0.165 176.365 176.094 0.176 0.000 1.077 65 V CA -0.947 61.440 62.300 0.144 0.000 0.977 65 V CB 2.539 34.341 31.823 -0.034 0.000 1.039 65 V HN 0.726 nan 8.190 nan 0.000 0.441 66 D N 2.321 122.809 120.400 0.146 0.000 2.472 66 D HA 0.257 4.897 4.640 -0.000 0.000 0.248 66 D C -0.185 176.257 176.300 0.236 0.000 1.174 66 D CA 0.446 54.545 54.000 0.166 0.000 0.883 66 D CB 0.510 41.396 40.800 0.144 0.000 1.149 66 D HN 0.724 nan 8.370 nan 0.000 0.488 67 E N 2.557 122.878 120.200 0.202 0.000 2.312 67 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 67 E C -2.354 174.304 176.600 0.098 0.000 0.894 67 E CA -1.703 54.803 56.400 0.177 0.000 0.773 67 E CB 1.329 31.156 29.700 0.212 0.000 1.241 67 E HN 0.054 nan 8.360 nan 0.000 0.432 68 P HA -0.113 nan 4.420 nan 0.000 0.218 68 P C 0.807 178.134 177.300 0.044 0.000 1.148 68 P CA 1.128 64.242 63.100 0.022 0.000 0.822 68 P CB 0.157 31.843 31.700 -0.023 0.000 0.784 69 L N -1.109 120.151 121.223 0.061 0.000 2.552 69 L HA 0.042 4.382 4.340 -0.000 0.000 0.227 69 L C 0.553 177.467 176.870 0.074 0.000 1.146 69 L CA 0.316 55.200 54.840 0.074 0.000 0.858 69 L CB -0.813 41.308 42.059 0.103 0.000 0.969 69 L HN 0.004 nan 8.230 nan 0.000 0.451 70 K N 0.291 120.739 120.400 0.080 0.000 3.278 70 K HA -0.238 4.082 4.320 -0.000 0.000 0.270 70 K C 1.074 177.707 176.600 0.055 0.000 0.955 70 K CA 0.261 56.594 56.287 0.077 0.000 0.723 70 K CB -1.485 31.055 32.500 0.067 0.000 1.382 70 K HN 0.202 nan 8.250 nan 0.000 0.461 71 L N 0.139 121.396 121.223 0.056 0.000 2.046 71 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 71 L C 1.532 178.375 176.870 -0.045 0.000 1.077 71 L CA 1.793 56.630 54.840 -0.005 0.000 0.747 71 L CB 0.027 42.092 42.059 0.010 0.000 0.896 71 L HN 0.482 nan 8.230 nan 0.000 0.432 72 L N 0.057 121.278 121.223 -0.003 0.000 2.783 72 L HA 0.341 4.681 4.340 -0.000 0.000 0.236 72 L C 1.114 178.031 176.870 0.078 0.000 1.225 72 L CA -0.059 54.776 54.840 -0.008 0.000 1.026 72 L CB -1.265 40.804 42.059 0.016 0.000 1.314 72 L HN 0.496 nan 8.230 nan 0.000 0.489 73 G N 0.699 109.532 108.800 0.055 0.000 2.641 73 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 73 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 73 G C -0.472 174.509 174.900 0.135 0.000 1.315 73 G CA -0.431 44.717 45.100 0.079 0.000 0.907 73 G HN 0.398 nan 8.290 nan 0.000 0.572 74 D N -0.129 120.357 120.400 0.144 0.000 2.383 74 D HA 0.437 5.077 4.640 -0.000 0.000 0.252 74 D C 0.528 176.968 176.300 0.233 0.000 1.166 74 D CA 0.194 54.289 54.000 0.157 0.000 0.879 74 D CB 1.319 42.194 40.800 0.126 0.000 1.164 74 D HN 0.448 nan 8.370 nan 0.000 0.462 75 V N 3.082 123.074 119.914 0.130 0.000 2.547 75 V HA 0.105 4.225 4.120 -0.000 0.000 0.299 75 V C 1.479 177.573 176.094 -0.001 0.000 1.040 75 V CA -0.680 61.605 62.300 -0.025 0.000 0.913 75 V CB 1.718 33.507 31.823 -0.057 0.000 0.992 75 V HN 0.523 nan 8.190 nan 0.000 0.449 76 V N -0.382 119.490 119.914 -0.070 0.000 2.548 76 V HA 0.029 4.149 4.120 -0.000 0.000 0.249 76 V C 0.586 176.688 176.094 0.012 0.000 1.055 76 V CA 1.123 63.408 62.300 -0.026 0.000 1.065 76 V CB -0.400 31.384 31.823 -0.066 0.000 0.681 76 V HN 0.788 nan 8.190 nan 0.000 0.462 77 D N 2.497 122.919 120.400 0.035 0.000 2.277 77 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 77 D C 0.763 177.191 176.300 0.213 0.000 1.134 77 D CA 0.618 54.729 54.000 0.184 0.000 0.863 77 D CB 1.638 42.558 40.800 0.200 0.000 1.143 77 D HN 0.688 nan 8.370 nan 0.000 0.458 78 T N -0.517 114.227 114.554 0.316 0.000 2.771 78 T HA 0.100 4.450 4.350 -0.000 0.000 0.290 78 T C 1.334 175.964 174.700 -0.116 0.000 1.005 78 T CA -0.563 61.565 62.100 0.047 0.000 0.944 78 T CB 0.651 69.479 68.868 -0.067 0.000 1.147 78 T HN 0.131 nan 8.240 nan 0.000 0.534 79 M N 0.150 119.555 119.600 -0.325 0.000 2.213 79 M HA 0.029 4.509 4.480 -0.000 0.000 0.263 79 M C 2.245 178.388 176.300 -0.262 0.000 1.062 79 M CA 1.582 56.584 55.300 -0.496 0.000 1.105 79 M CB -1.166 30.813 32.600 -1.034 0.000 1.385 79 M HN 0.914 nan 8.290 nan 0.000 0.417 80 E N -1.067 119.003 120.200 -0.216 0.000 2.038 80 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 80 E C 1.811 178.387 176.600 -0.041 0.000 1.000 80 E CA 2.056 58.400 56.400 -0.094 0.000 0.803 80 E CB -0.229 29.362 29.700 -0.181 0.000 0.750 80 E HN 0.743 nan 8.360 nan 0.000 0.448 81 H N -0.568 118.514 119.070 0.020 0.000 2.357 81 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 81 H C 2.043 177.345 175.328 -0.044 0.000 1.082 81 H CA 1.080 57.126 56.048 -0.003 0.000 1.342 81 H CB -0.032 29.747 29.762 0.027 0.000 1.389 81 H HN 0.291 nan 8.280 nan 0.000 0.511 82 A N 0.614 123.461 122.820 0.045 0.000 1.898 82 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 82 A C 2.497 180.006 177.584 -0.126 0.000 1.181 82 A CA 1.855 53.840 52.037 -0.086 0.000 0.620 82 A CB -1.002 17.917 19.000 -0.135 0.000 0.819 82 A HN 0.586 nan 8.150 nan 0.000 0.442 83 T N -2.249 112.258 114.554 -0.078 0.000 2.821 83 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 83 T C 1.994 176.659 174.700 -0.060 0.000 1.046 83 T CA 1.293 63.377 62.100 -0.027 0.000 1.139 83 T CB -0.346 68.561 68.868 0.064 0.000 0.871 83 T HN 0.475 nan 8.240 nan 0.000 0.454 84 R N 0.601 120.981 120.500 -0.200 0.000 2.081 84 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 84 R C 2.808 178.922 176.300 -0.309 0.000 1.131 84 R CA 1.626 57.378 56.100 -0.581 0.000 0.960 84 R CB -0.656 29.140 30.300 -0.842 0.000 0.856 84 R HN 0.464 nan 8.270 nan 0.000 0.436 85 S N -0.317 115.275 115.700 -0.180 0.000 2.368 85 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 85 S C 1.943 176.442 174.600 -0.170 0.000 1.029 85 S CA 1.088 59.208 58.200 -0.135 0.000 0.988 85 S CB -0.189 62.988 63.200 -0.037 0.000 0.838 85 S HN 0.520 nan 8.310 nan 0.000 0.462 86 A N 0.931 123.647 122.820 -0.173 0.000 1.865 86 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 86 A C 2.335 179.796 177.584 -0.205 0.000 1.191 86 A CA 2.025 53.961 52.037 -0.170 0.000 0.623 86 A CB -1.210 17.709 19.000 -0.135 0.000 0.826 86 A HN 0.451 nan 8.150 nan 0.000 0.444 87 V N -0.228 119.569 119.914 -0.196 0.000 2.407 87 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 87 V C 2.959 178.773 176.094 -0.466 0.000 1.055 87 V CA 1.792 63.961 62.300 -0.219 0.000 1.049 87 V CB -1.087 30.688 31.823 -0.080 0.000 0.662 87 V HN 0.626 nan 8.190 nan 0.000 0.455 88 A N -0.008 122.462 122.820 -0.584 0.000 2.125 88 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 88 A C 2.005 179.165 177.584 -0.706 0.000 1.156 88 A CA 1.561 52.967 52.037 -1.052 0.000 0.671 88 A CB -0.491 18.217 19.000 -0.487 0.000 0.794 88 A HN 0.588 nan 8.150 nan 0.000 0.459 89 G N -2.665 105.823 108.800 -0.520 0.000 3.651 89 G HA2 0.420 4.380 3.960 -0.000 0.000 0.279 89 G HA3 0.420 4.380 3.960 -0.000 0.000 0.279 89 G C 0.954 175.508 174.900 -0.577 0.000 1.024 89 G CA 0.400 45.126 45.100 -0.623 0.000 0.813 89 G HN 1.469 nan 8.290 nan 0.000 0.518 90 G N -0.204 108.289 108.800 -0.511 0.000 2.159 90 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 90 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 90 G C 0.315 175.088 174.900 -0.211 0.000 0.977 90 G CA 0.421 45.282 45.100 -0.399 0.000 0.652 90 G HN 0.602 nan 8.290 nan 0.000 0.531 91 T N 0.967 115.412 114.554 -0.181 0.000 2.767 91 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 91 T C 1.333 175.981 174.700 -0.086 0.000 0.963 91 T CA 0.570 62.608 62.100 -0.103 0.000 1.019 91 T CB 1.391 70.206 68.868 -0.088 0.000 0.923 91 T HN 0.649 nan 8.240 nan 0.000 0.468 92 T N -0.927 113.596 114.554 -0.051 0.000 3.043 92 T HA 0.271 4.621 4.350 -0.000 0.000 0.272 92 T C 0.393 175.082 174.700 -0.018 0.000 0.990 92 T CA -0.278 61.803 62.100 -0.032 0.000 0.897 92 T CB 0.372 69.225 68.868 -0.026 0.000 1.111 92 T HN 0.493 nan 8.240 nan 0.000 0.529 93 T N 2.396 116.937 114.554 -0.022 0.000 3.071 93 T HA 0.625 4.975 4.350 -0.000 0.000 0.311 93 T C -0.732 173.949 174.700 -0.032 0.000 1.042 93 T CA -0.706 61.380 62.100 -0.023 0.000 1.028 93 T CB 2.156 71.007 68.868 -0.029 0.000 1.068 93 T HN 0.401 nan 8.240 nan 0.000 0.451 94 V N 0.622 120.518 119.914 -0.031 0.000 2.715 94 V HA 0.969 5.089 4.120 -0.000 0.000 0.310 94 V C -0.663 175.375 176.094 -0.093 0.000 1.054 94 V CA -0.916 61.350 62.300 -0.057 0.000 0.928 94 V CB 1.837 33.619 31.823 -0.067 0.000 1.007 94 V HN 0.627 nan 8.190 nan 0.000 0.437 95 V N 3.231 123.032 119.914 -0.189 0.000 2.407 95 V HA 0.862 4.982 4.120 -0.000 0.000 0.291 95 V C 0.604 176.427 176.094 -0.452 0.000 1.018 95 V CA 0.296 62.364 62.300 -0.386 0.000 0.842 95 V CB 0.647 32.051 31.823 -0.699 0.000 0.996 95 V HN 1.414 nan 8.190 nan 0.000 0.426 96 A N 4.434 127.051 122.820 -0.339 0.000 2.580 96 A HA 0.976 5.296 4.320 -0.000 0.000 0.275 96 A C -0.986 176.324 177.584 -0.457 0.000 1.321 96 A CA -0.455 51.407 52.037 -0.292 0.000 0.924 96 A CB 0.802 19.790 19.000 -0.019 0.000 1.512 96 A HN 0.598 nan 8.150 nan 0.000 0.492 97 F N -0.278 119.735 119.950 0.104 0.000 2.493 97 F HA 0.504 5.031 4.527 -0.000 0.000 0.329 97 F C 0.620 176.540 175.800 0.200 0.000 1.126 97 F CA -0.251 57.850 58.000 0.169 0.000 0.937 97 F CB 2.235 41.358 39.000 0.205 0.000 1.146 97 F HN 0.355 nan 8.300 nan 0.000 0.442 98 S N 2.041 117.946 115.700 0.340 0.000 2.438 98 S HA 0.399 4.869 4.470 -0.000 0.000 0.293 98 S C -0.289 174.477 174.600 0.276 0.000 1.141 98 S CA -0.472 57.876 58.200 0.245 0.000 1.080 98 S CB 0.313 63.598 63.200 0.141 0.000 0.978 98 S HN 0.602 nan 8.310 nan 0.000 0.479 99 T N 5.336 120.040 114.554 0.249 0.000 2.749 99 T HA 0.185 4.535 4.350 -0.000 0.000 0.295 99 T C 0.182 175.012 174.700 0.216 0.000 0.936 99 T CA -0.249 62.022 62.100 0.286 0.000 1.060 99 T CB 0.837 69.871 68.868 0.276 0.000 0.904 99 T HN 0.757 nan 8.240 nan 0.000 0.500 100 Q N 2.771 122.687 119.800 0.193 0.000 2.308 100 Q HA -0.083 4.257 4.340 -0.000 0.000 0.313 100 Q C -0.511 175.516 176.000 0.045 0.000 1.075 100 Q CA 0.208 56.026 55.803 0.025 0.000 0.995 100 Q CB 0.364 28.979 28.738 -0.204 0.000 1.107 100 Q HN 0.512 nan 8.270 nan 0.000 0.380 101 D N 3.917 124.332 120.400 0.026 0.000 2.412 101 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 101 D C 0.849 177.156 176.300 0.012 0.000 1.093 101 D CA -0.428 53.601 54.000 0.049 0.000 0.850 101 D CB 1.285 42.108 40.800 0.039 0.000 1.046 101 D HN 0.447 nan 8.370 nan 0.000 0.507 102 V N 2.104 122.036 119.914 0.029 0.000 3.141 102 V HA -0.102 4.018 4.120 -0.000 0.000 0.265 102 V C 1.783 177.891 176.094 0.023 0.000 1.126 102 V CA 1.563 63.866 62.300 0.005 0.000 1.141 102 V CB -0.890 30.962 31.823 0.048 0.000 0.743 102 V HN 0.497 nan 8.190 nan 0.000 0.492 103 S N -0.609 115.112 115.700 0.034 0.000 2.489 103 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 103 S C 0.942 175.554 174.600 0.019 0.000 0.995 103 S CA 0.086 58.304 58.200 0.029 0.000 0.934 103 S CB -0.384 62.836 63.200 0.032 0.000 0.771 103 S HN 0.595 nan 8.310 nan 0.000 0.522 104 K N 2.244 122.652 120.400 0.015 0.000 2.172 104 K HA 0.502 4.822 4.320 -0.000 0.000 0.276 104 K C -0.125 176.480 176.600 0.007 0.000 1.013 104 K CA -0.185 56.109 56.287 0.012 0.000 0.913 104 K CB 0.926 33.433 32.500 0.012 0.000 1.055 104 K HN 0.250 nan 8.250 nan 0.000 0.461 105 K N 0.294 120.701 120.400 0.011 0.000 2.444 105 K HA 0.698 5.018 4.320 -0.000 0.000 0.252 105 K C 0.225 176.833 176.600 0.014 0.000 0.993 105 K CA -0.749 55.544 56.287 0.010 0.000 0.847 105 K CB 2.120 34.627 32.500 0.011 0.000 1.340 105 K HN 0.753 nan 8.250 nan 0.000 0.446 106 G N 0.769 109.578 108.800 0.014 0.000 2.685 106 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.387 106 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.387 106 G C -2.300 172.613 174.900 0.022 0.000 1.324 106 G CA -0.703 44.408 45.100 0.018 0.000 0.878 106 G HN 0.344 nan 8.290 nan 0.000 0.527 107 P HA -0.036 nan 4.420 nan 0.000 0.218 107 P C 1.925 179.250 177.300 0.042 0.000 1.148 107 P CA 2.425 65.544 63.100 0.031 0.000 0.822 107 P CB -0.056 31.663 31.700 0.032 0.000 0.784 108 S N -1.851 113.875 115.700 0.043 0.000 2.575 108 S HA 0.299 4.769 4.470 -0.000 0.000 0.215 108 S C 1.853 176.485 174.600 0.053 0.000 0.966 108 S CA 0.288 58.523 58.200 0.058 0.000 0.911 108 S CB -0.812 62.422 63.200 0.057 0.000 0.780 108 S HN 0.068 nan 8.310 nan 0.000 0.514 109 A N 2.467 125.309 122.820 0.037 0.000 1.917 109 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 109 A C 2.134 179.732 177.584 0.025 0.000 1.182 109 A CA 1.602 53.653 52.037 0.024 0.000 0.633 109 A CB -0.744 18.262 19.000 0.010 0.000 0.819 109 A HN 0.587 nan 8.150 nan 0.000 0.448 110 L N -1.586 119.661 121.223 0.040 0.000 2.202 110 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 110 L C 3.043 179.950 176.870 0.061 0.000 1.083 110 L CA 0.667 55.537 54.840 0.050 0.000 0.790 110 L CB -0.522 41.576 42.059 0.065 0.000 0.942 110 L HN 0.402 nan 8.230 nan 0.000 0.452 111 A N 0.060 122.941 122.820 0.101 0.000 1.908 111 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 111 A C 2.189 179.789 177.584 0.028 0.000 1.181 111 A CA 1.534 53.660 52.037 0.149 0.000 0.627 111 A CB -0.378 18.772 19.000 0.250 0.000 0.818 111 A HN 0.334 nan 8.150 nan 0.000 0.445 112 E N 0.217 120.440 120.200 0.038 0.000 2.118 112 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 112 E C 2.334 178.895 176.600 -0.064 0.000 0.992 112 E CA 1.398 57.797 56.400 -0.003 0.000 0.804 112 E CB -0.380 29.331 29.700 0.018 0.000 0.741 112 E HN 0.595 nan 8.360 nan 0.000 0.458 113 S N 0.404 116.075 115.700 -0.048 0.000 2.383 113 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 113 S C 2.252 176.784 174.600 -0.113 0.000 1.026 113 S CA 0.924 59.097 58.200 -0.045 0.000 0.981 113 S CB -0.089 63.116 63.200 0.007 0.000 0.818 113 S HN 0.064 nan 8.310 nan 0.000 0.472 114 V N 2.078 121.870 119.914 -0.203 0.000 2.358 114 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 114 V C 2.344 178.083 176.094 -0.591 0.000 1.047 114 V CA 1.647 63.725 62.300 -0.369 0.000 1.035 114 V CB -0.569 30.975 31.823 -0.465 0.000 0.658 114 V HN 0.442 nan 8.190 nan 0.000 0.452 115 K N 0.119 120.106 120.400 -0.687 0.000 2.160 115 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 115 K C 2.084 178.522 176.600 -0.269 0.000 1.047 115 K CA 1.568 57.562 56.287 -0.489 0.000 0.930 115 K CB -0.242 32.152 32.500 -0.177 0.000 0.720 115 K HN 0.419 nan 8.250 nan 0.000 0.450 116 L N 0.825 121.918 121.223 -0.217 0.000 2.046 116 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 116 L C 2.058 178.766 176.870 -0.270 0.000 1.077 116 L CA 1.379 56.114 54.840 -0.175 0.000 0.747 116 L CB -0.467 41.525 42.059 -0.113 0.000 0.896 116 L HN 0.287 nan 8.230 nan 0.000 0.432 117 D N -0.433 119.774 120.400 -0.322 0.000 2.091 117 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 117 D C 2.355 178.287 176.300 -0.614 0.000 0.980 117 D CA 1.065 54.735 54.000 -0.549 0.000 0.831 117 D CB -0.285 40.373 40.800 -0.237 0.000 0.987 117 D HN 0.097 nan 8.370 nan 0.000 0.460 118 V N 2.078 121.793 119.914 -0.332 0.000 2.282 118 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 118 V C 1.935 177.964 176.094 -0.108 0.000 1.057 118 V CA 1.943 64.134 62.300 -0.182 0.000 1.032 118 V CB -0.471 31.143 31.823 -0.348 0.000 0.645 118 V HN 0.039 nan 8.190 nan 0.000 0.447 119 D N -0.602 119.706 120.400 -0.154 0.000 2.117 119 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 119 D C 2.205 178.436 176.300 -0.115 0.000 0.987 119 D CA 1.443 55.387 54.000 -0.093 0.000 0.829 119 D CB -0.173 40.579 40.800 -0.080 0.000 0.961 119 D HN 0.581 nan 8.370 nan 0.000 0.460 120 E N -0.637 119.415 120.200 -0.247 0.000 2.106 120 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 120 E C 1.610 178.146 176.600 -0.108 0.000 0.984 120 E CA 0.762 57.022 56.400 -0.233 0.000 0.806 120 E CB -0.048 29.437 29.700 -0.359 0.000 0.750 120 E HN 0.482 nan 8.360 nan 0.000 0.458 121 Y N -0.100 120.175 120.300 -0.042 0.000 2.544 121 Y HA -0.063 4.488 4.550 0.000 0.000 0.286 121 Y C 2.657 178.548 175.900 -0.014 0.000 1.141 121 Y CA 0.186 58.236 58.100 -0.083 0.000 1.299 121 Y CB 0.133 38.450 38.460 -0.239 0.000 1.030 121 Y HN 0.155 nan 8.280 nan 0.000 0.543 122 S N 0.062 115.845 115.700 0.139 0.000 2.419 122 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 122 S C 1.438 176.081 174.600 0.072 0.000 1.016 122 S CA 1.155 59.424 58.200 0.113 0.000 0.974 122 S CB -0.126 63.120 63.200 0.077 0.000 0.786 122 S HN 0.372 nan 8.310 nan 0.000 0.492 123 E N 1.181 121.414 120.200 0.054 0.000 2.442 123 E HA 0.173 4.523 4.350 -0.000 0.000 0.195 123 E C 0.481 177.096 176.600 0.025 0.000 1.030 123 E CA 0.240 56.660 56.400 0.033 0.000 0.869 123 E CB 0.002 29.716 29.700 0.024 0.000 0.857 123 E HN 0.753 nan 8.360 nan 0.000 0.505 124 Q N 0.421 120.241 119.800 0.032 0.000 2.221 124 Q HA 0.243 4.583 4.340 -0.000 0.000 0.242 124 Q C -0.366 175.618 176.000 -0.027 0.000 0.940 124 Q CA -0.161 55.642 55.803 -0.001 0.000 0.896 124 Q CB 1.085 29.817 28.738 -0.010 0.000 1.226 124 Q HN -0.157 nan 8.270 nan 0.000 0.463 125 T N 2.384 116.903 114.554 -0.058 0.000 2.737 125 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 125 T C -0.267 174.334 174.700 -0.165 0.000 0.922 125 T CA -0.204 61.812 62.100 -0.140 0.000 1.079 125 T CB -0.043 68.713 68.868 -0.187 0.000 0.892 125 T HN 0.240 nan 8.240 nan 0.000 0.514 126 L N 3.792 124.912 121.223 -0.171 0.000 2.296 126 L HA 0.396 4.736 4.340 -0.000 0.000 0.286 126 L C 0.313 177.087 176.870 -0.160 0.000 1.023 126 L CA -0.888 53.904 54.840 -0.080 0.000 0.812 126 L CB 1.237 43.305 42.059 0.016 0.000 1.223 126 L HN 0.728 nan 8.230 nan 0.000 0.421 127 Y N 1.308 121.599 120.300 -0.014 0.000 2.490 127 Y HA 0.042 4.592 4.550 -0.000 0.000 0.285 127 Y C 1.157 177.054 175.900 -0.004 0.000 1.117 127 Y CA -0.198 57.899 58.100 -0.005 0.000 1.262 127 Y CB 0.509 38.963 38.460 -0.010 0.000 1.043 127 Y HN 0.725 nan 8.280 nan 0.000 0.553 128 C N -2.652 116.722 119.300 0.124 0.000 3.323 128 C HA 0.506 4.966 4.460 -0.000 0.000 0.324 128 C C -0.938 174.100 174.990 0.079 0.000 1.428 128 C CA -1.561 57.499 59.018 0.070 0.000 1.368 128 C CB 1.163 28.930 27.740 0.045 0.000 1.731 128 C HN -0.004 nan 8.230 nan 0.000 0.455 129 D N 0.917 121.347 120.400 0.050 0.000 2.362 129 D HA 0.475 5.115 4.640 -0.000 0.000 0.242 129 D C -0.579 175.778 176.300 0.094 0.000 1.132 129 D CA 0.703 54.732 54.000 0.048 0.000 0.907 129 D CB 0.503 41.278 40.800 -0.041 0.000 1.195 129 D HN 0.815 nan 8.370 nan 0.000 0.429 130 Y N -1.994 118.269 120.300 -0.062 0.000 2.524 130 Y HA 0.684 5.234 4.550 -0.000 0.000 0.347 130 Y C -0.259 175.582 175.900 -0.099 0.000 1.005 130 Y CA -1.121 56.932 58.100 -0.078 0.000 1.025 130 Y CB 1.371 39.797 38.460 -0.056 0.000 1.275 130 Y HN 0.345 nan 8.280 nan 0.000 0.460 131 G N 2.480 111.144 108.800 -0.227 0.000 2.735 131 G HA2 0.722 4.682 3.960 -0.000 0.000 0.301 131 G HA3 0.722 4.682 3.960 -0.000 0.000 0.301 131 G C -2.008 172.825 174.900 -0.110 0.000 1.279 131 G CA -1.311 43.589 45.100 -0.334 0.000 1.019 131 G HN 0.764 nan 8.290 nan 0.000 0.497 132 L N 0.591 121.759 121.223 -0.092 0.000 2.410 132 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 132 L C -0.609 176.107 176.870 -0.257 0.000 0.983 132 L CA -1.092 53.691 54.840 -0.095 0.000 0.822 132 L CB 2.338 44.492 42.059 0.158 0.000 1.285 132 L HN 0.481 nan 8.230 nan 0.000 0.409 133 H N 2.516 121.457 119.070 -0.215 0.000 2.505 133 H HA 0.379 4.935 4.556 -0.000 0.000 0.355 133 H C -0.669 174.727 175.328 0.115 0.000 1.179 133 H CA -0.590 55.385 56.048 -0.122 0.000 1.343 133 H CB 2.341 31.918 29.762 -0.308 0.000 1.501 133 H HN 0.215 nan 8.280 nan 0.000 0.569 134 L N 2.278 123.703 121.223 0.336 0.000 2.295 134 L HA 0.323 4.663 4.340 -0.000 0.000 0.285 134 L C -0.356 176.734 176.870 0.367 0.000 1.035 134 L CA -0.218 54.814 54.840 0.320 0.000 0.806 134 L CB 0.551 42.776 42.059 0.278 0.000 1.214 134 L HN 0.444 nan 8.230 nan 0.000 0.426 135 I N 5.528 126.326 120.570 0.380 0.000 2.331 135 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 135 I C -0.915 175.401 176.117 0.332 0.000 0.998 135 I CA -0.611 60.935 61.300 0.410 0.000 1.267 135 I CB 1.304 39.601 38.000 0.495 0.000 1.386 135 I HN 0.366 nan 8.210 nan 0.000 0.476 136 L N 7.574 128.980 121.223 0.304 0.000 2.313 136 L HA 0.367 4.707 4.340 -0.000 0.000 0.283 136 L C -0.031 177.013 176.870 0.289 0.000 1.013 136 L CA 0.061 55.005 54.840 0.174 0.000 0.816 136 L CB 1.237 43.368 42.059 0.120 0.000 1.236 136 L HN 0.593 nan 8.230 nan 0.000 0.419 137 F N -0.124 119.924 119.950 0.163 0.000 2.975 137 F HA 0.412 4.939 4.527 -0.000 0.000 0.366 137 F C 0.172 176.037 175.800 0.108 0.000 1.071 137 F CA -0.487 57.602 58.000 0.149 0.000 1.102 137 F CB 0.118 39.195 39.000 0.129 0.000 1.176 137 F HN 0.382 nan 8.300 nan 0.000 0.545 138 Q N 2.830 122.487 119.800 -0.239 0.000 2.363 138 Q HA 0.481 4.821 4.340 -0.000 0.000 0.265 138 Q C -1.372 174.596 176.000 -0.052 0.000 1.032 138 Q CA -0.466 55.276 55.803 -0.102 0.000 0.746 138 Q CB 1.575 30.198 28.738 -0.193 0.000 1.237 138 Q HN 0.268 nan 8.270 nan 0.000 0.475 139 I N 2.936 123.524 120.570 0.030 0.000 2.378 139 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 139 I C 0.335 176.487 176.117 0.058 0.000 0.992 139 I CA -0.841 60.487 61.300 0.046 0.000 1.154 139 I CB 1.533 39.583 38.000 0.084 0.000 1.315 139 I HN 0.507 nan 8.210 nan 0.000 0.448 140 E N 5.728 125.955 120.200 0.045 0.000 2.392 140 E HA 0.353 4.703 4.350 -0.000 0.000 0.259 140 E C -0.346 176.302 176.600 0.080 0.000 1.108 140 E CA -0.168 56.261 56.400 0.048 0.000 0.916 140 E CB 1.269 30.988 29.700 0.032 0.000 0.989 140 E HN 0.435 nan 8.360 nan 0.000 0.432 141 K N 1.271 121.715 120.400 0.073 0.000 2.482 141 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 141 K C -2.275 174.365 176.600 0.067 0.000 0.969 141 K CA -1.632 54.717 56.287 0.103 0.000 0.842 141 K CB 1.193 33.732 32.500 0.065 0.000 1.359 141 K HN 0.249 nan 8.250 nan 0.000 0.441 142 P HA 0.085 nan 4.420 nan 0.000 0.293 142 P C 0.758 178.156 177.300 0.163 0.000 1.298 142 P CA -0.487 62.716 63.100 0.172 0.000 0.757 142 P CB 0.370 32.145 31.700 0.125 0.000 1.262 143 S N -1.024 114.778 115.700 0.171 0.000 2.353 143 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 143 S C 1.353 175.903 174.600 -0.084 0.000 1.035 143 S CA 1.353 59.517 58.200 -0.060 0.000 1.025 143 S CB -1.497 61.541 63.200 -0.270 0.000 0.902 143 S HN 0.220 nan 8.310 nan 0.000 0.440 144 V N 2.151 122.026 119.914 -0.066 0.000 3.297 144 V HA 0.211 4.331 4.120 -0.000 0.000 0.357 144 V C 1.133 177.214 176.094 -0.021 0.000 1.238 144 V CA 0.679 62.939 62.300 -0.067 0.000 1.454 144 V CB -1.325 30.468 31.823 -0.049 0.000 1.159 144 V HN 0.401 nan 8.190 nan 0.000 0.435 145 E N 0.210 120.403 120.200 -0.011 0.000 3.383 145 E HA 0.211 4.561 4.350 -0.000 0.000 0.256 145 E C 2.028 178.636 176.600 0.013 0.000 1.197 145 E CA 0.908 57.313 56.400 0.009 0.000 1.851 145 E CB -0.304 29.409 29.700 0.022 0.000 2.128 145 E HN 0.327 nan 8.360 nan 0.000 0.951 146 A N 3.164 125.998 122.820 0.023 0.000 1.894 146 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 146 A C 2.170 179.765 177.584 0.020 0.000 1.237 146 A CA 3.268 55.323 52.037 0.030 0.000 0.660 146 A CB -0.989 18.044 19.000 0.054 0.000 0.835 146 A HN 0.311 nan 8.150 nan 0.000 0.461 147 R N -0.657 119.839 120.500 -0.007 0.000 2.115 147 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 147 R C 1.780 178.132 176.300 0.087 0.000 1.111 147 R CA 1.642 57.766 56.100 0.039 0.000 0.976 147 R CB -0.438 29.808 30.300 -0.090 0.000 0.870 147 R HN 0.660 nan 8.270 nan 0.000 0.445 148 E N 0.791 121.018 120.200 0.044 0.000 2.051 148 E HA -0.081 4.269 4.350 -0.000 0.000 0.189 148 E C 1.852 178.478 176.600 0.044 0.000 0.979 148 E CA 0.808 57.245 56.400 0.062 0.000 0.803 148 E CB 0.033 29.758 29.700 0.042 0.000 0.761 148 E HN 0.196 nan 8.360 nan 0.000 0.451 149 L N 0.891 122.131 121.223 0.029 0.000 2.395 149 L HA -0.036 4.304 4.340 -0.000 0.000 0.218 149 L C 1.936 178.814 176.870 0.012 0.000 1.130 149 L CA 0.362 55.215 54.840 0.021 0.000 0.826 149 L CB 0.109 42.179 42.059 0.018 0.000 0.941 149 L HN 0.107 nan 8.230 nan 0.000 0.451 150 L N -0.151 121.080 121.223 0.012 0.000 2.017 150 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 150 L C 2.117 178.965 176.870 -0.036 0.000 1.073 150 L CA 2.124 56.959 54.840 -0.008 0.000 0.745 150 L CB -0.738 41.324 42.059 0.005 0.000 0.894 150 L HN 0.409 nan 8.230 nan 0.000 0.432 151 D N -0.854 119.535 120.400 -0.017 0.000 2.127 151 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 151 D C 2.192 178.470 176.300 -0.036 0.000 1.000 151 D CA 2.389 56.362 54.000 -0.045 0.000 0.839 151 D CB -0.207 40.586 40.800 -0.011 0.000 0.955 151 D HN 0.266 nan 8.370 nan 0.000 0.446 152 V N -1.623 118.289 119.914 -0.004 0.000 2.490 152 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 152 V C 2.168 178.277 176.094 0.024 0.000 1.061 152 V CA 1.742 64.050 62.300 0.015 0.000 1.064 152 V CB -0.960 30.876 31.823 0.023 0.000 0.670 152 V HN 0.214 nan 8.190 nan 0.000 0.461 153 Q N 0.075 119.881 119.800 0.010 0.000 2.123 153 Q HA 0.047 4.387 4.340 -0.000 0.000 0.199 153 Q C 2.322 178.339 176.000 0.029 0.000 0.966 153 Q CA 1.836 57.652 55.803 0.022 0.000 0.845 153 Q CB -0.216 28.527 28.738 0.008 0.000 0.907 153 Q HN 0.634 nan 8.270 nan 0.000 0.439 154 L N 0.286 121.479 121.223 -0.050 0.000 2.056 154 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 154 L C 2.391 179.333 176.870 0.119 0.000 1.078 154 L CA 1.123 55.884 54.840 -0.132 0.000 0.749 154 L CB -0.428 41.273 42.059 -0.597 0.000 0.901 154 L HN 0.291 nan 8.230 nan 0.000 0.433 155 Q N -0.032 119.824 119.800 0.094 0.000 2.077 155 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 155 Q C 2.411 178.553 176.000 0.237 0.000 0.989 155 Q CA 1.951 57.871 55.803 0.194 0.000 0.853 155 Q CB -0.298 28.505 28.738 0.107 0.000 0.907 155 Q HN 0.570 nan 8.270 nan 0.000 0.418 156 A N 0.775 123.695 122.820 0.166 0.000 1.898 156 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 156 A C 2.268 179.976 177.584 0.207 0.000 1.181 156 A CA 1.457 53.584 52.037 0.150 0.000 0.620 156 A CB -0.723 18.343 19.000 0.110 0.000 0.819 156 A HN 0.404 nan 8.150 nan 0.000 0.442 157 A N -1.473 121.503 122.820 0.260 0.000 1.933 157 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 157 A C 2.139 179.947 177.584 0.373 0.000 1.175 157 A CA 1.657 53.891 52.037 0.328 0.000 0.628 157 A CB -0.768 18.425 19.000 0.322 0.000 0.814 157 A HN 0.704 nan 8.150 nan 0.000 0.444 158 Y N 1.497 121.984 120.300 0.312 0.000 2.133 158 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 158 Y C 2.226 178.203 175.900 0.128 0.000 1.134 158 Y CA 2.097 60.325 58.100 0.213 0.000 1.133 158 Y CB -0.321 38.292 38.460 0.254 0.000 0.987 158 Y HN 0.321 nan 8.280 nan 0.000 0.502 159 N N 0.553 119.279 118.700 0.043 0.000 2.120 159 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 159 N C 1.311 176.727 175.510 -0.157 0.000 1.024 159 N CA 1.758 54.749 53.050 -0.099 0.000 0.852 159 N CB -0.502 38.004 38.487 0.033 0.000 1.003 159 N HN 0.479 nan 8.380 nan 0.000 0.424 160 D N -1.013 119.334 120.400 -0.089 0.000 2.162 160 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 160 D C 0.852 176.856 176.300 -0.492 0.000 0.967 160 D CA 1.006 54.847 54.000 -0.266 0.000 0.840 160 D CB -0.011 40.686 40.800 -0.172 0.000 0.972 160 D HN 0.399 nan 8.370 nan 0.000 0.482 161 Y N -1.123 119.174 120.300 -0.005 0.000 2.610 161 Y HA 0.309 4.859 4.550 -0.000 0.000 0.254 161 Y C 1.283 177.233 175.900 0.085 0.000 1.110 161 Y CA -0.088 58.059 58.100 0.079 0.000 1.238 161 Y CB 1.227 39.732 38.460 0.074 0.000 1.322 161 Y HN -0.047 nan 8.280 nan 0.000 0.547 162 G N 1.535 110.327 108.800 -0.013 0.000 2.273 162 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 162 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 162 G C -0.327 174.613 174.900 0.068 0.000 1.047 162 G CA 0.342 45.358 45.100 -0.140 0.000 0.869 162 G HN 0.126 nan 8.290 nan 0.000 0.502 163 V N 0.817 120.839 119.914 0.180 0.000 2.406 163 V HA 0.575 4.695 4.120 -0.000 0.000 0.272 163 V C 1.122 177.184 176.094 -0.053 0.000 1.043 163 V CA 0.643 63.028 62.300 0.140 0.000 0.915 163 V CB 1.590 33.555 31.823 0.236 0.000 0.988 163 V HN 1.001 nan 8.190 nan 0.000 0.466 164 S N 1.463 116.987 115.700 -0.294 0.000 2.937 164 S HA 0.285 4.755 4.470 -0.000 0.000 0.252 164 S C 0.147 174.366 174.600 -0.636 0.000 1.022 164 S CA -0.039 57.589 58.200 -0.953 0.000 1.079 164 S CB 0.335 63.253 63.200 -0.469 0.000 1.035 164 S HN 0.786 nan 8.310 nan 0.000 0.594 165 S N 0.050 115.685 115.700 -0.109 0.000 2.541 165 S HA 0.870 5.340 4.470 -0.000 0.000 0.280 165 S C -0.651 174.171 174.600 0.370 0.000 1.112 165 S CA -0.658 57.676 58.200 0.225 0.000 0.925 165 S CB 1.768 65.186 63.200 0.364 0.000 1.067 165 S HN 0.159 nan 8.310 nan 0.000 0.479 169 F N 1.521 121.572 119.950 0.168 0.000 2.508 169 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 169 F C 0.695 176.582 175.800 0.145 0.000 1.090 169 F CA -0.532 57.556 58.000 0.146 0.000 0.945 169 F CB 1.643 40.683 39.000 0.067 0.000 1.156 169 F HN 0.531 nan 8.300 nan 0.000 0.463 170 M N 0.969 120.766 119.600 0.328 0.000 2.356 170 M HA 0.168 4.648 4.480 -0.000 0.000 0.262 170 M C 0.142 176.572 176.300 0.217 0.000 1.097 170 M CA 0.292 55.741 55.300 0.248 0.000 0.991 170 M CB 0.711 33.449 32.600 0.229 0.000 1.450 170 M HN 0.671 nan 8.290 nan 0.000 0.495 171 T N -1.291 113.399 114.554 0.227 0.000 2.778 171 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 171 T C -1.874 172.912 174.700 0.144 0.000 1.144 171 T CA -0.190 62.005 62.100 0.158 0.000 1.010 171 T CB 1.036 70.000 68.868 0.160 0.000 1.325 171 T HN 0.195 nan 8.240 nan 0.000 0.515 172 Y N 0.634 120.904 120.300 -0.050 0.000 2.585 172 Y HA -0.090 4.460 4.550 0.000 0.000 0.029 172 Y C -2.707 173.125 175.900 -0.115 0.000 1.781 172 Y CA -0.582 57.448 58.100 -0.116 0.000 1.362 172 Y CB -0.790 37.533 38.460 -0.229 0.000 2.012 172 Y HN 0.528 nan 8.280 nan 0.000 0.266 173 P HA 0.264 nan 4.420 nan 0.000 0.260 173 P C 0.738 177.824 177.300 -0.357 0.000 1.185 173 P CA 2.402 65.222 63.100 -0.465 0.000 0.763 173 P CB 0.322 31.700 31.700 -0.537 0.000 0.776 174 G N 2.424 111.119 108.800 -0.175 0.000 2.234 174 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 174 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 174 G C 0.575 175.356 174.900 -0.198 0.000 0.997 174 G CA 0.161 45.167 45.100 -0.157 0.000 0.623 174 G HN 0.483 nan 8.290 nan 0.000 0.514 175 L N 0.110 121.258 121.223 -0.125 0.000 2.624 175 L HA 0.361 4.701 4.340 -0.000 0.000 0.222 175 L C 1.430 178.380 176.870 0.134 0.000 1.046 175 L CA 0.279 55.062 54.840 -0.095 0.000 0.872 175 L CB 0.007 41.810 42.059 -0.426 0.000 1.190 175 L HN 0.347 nan 8.230 nan 0.000 0.487 176 Q N 2.677 122.541 119.800 0.106 0.000 2.283 176 Q HA 0.100 4.440 4.340 -0.000 0.000 0.301 176 Q C -0.674 175.429 176.000 0.173 0.000 1.063 176 Q CA 0.399 56.298 55.803 0.161 0.000 0.952 176 Q CB 0.500 29.297 28.738 0.099 0.000 1.166 176 Q HN 0.389 nan 8.270 nan 0.000 0.381 177 I N 0.412 121.100 120.570 0.198 0.000 2.689 177 I HA 0.513 4.683 4.170 -0.000 0.000 0.299 177 I C -0.051 176.158 176.117 0.153 0.000 1.059 177 I CA -1.131 60.275 61.300 0.177 0.000 1.055 177 I CB 2.021 40.141 38.000 0.199 0.000 1.243 177 I HN 0.642 nan 8.210 nan 0.000 0.425 178 S N 2.131 117.914 115.700 0.138 0.000 2.580 178 S HA 0.066 4.536 4.470 -0.000 0.000 0.266 178 S C 0.526 175.217 174.600 0.151 0.000 1.354 178 S CA -0.017 58.263 58.200 0.133 0.000 1.008 178 S CB 0.684 63.958 63.200 0.124 0.000 0.898 178 S HN 0.738 nan 8.310 nan 0.000 0.555 179 D N 0.199 120.683 120.400 0.141 0.000 2.144 179 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 179 D C 1.490 177.878 176.300 0.146 0.000 0.984 179 D CA 1.611 55.689 54.000 0.130 0.000 0.834 179 D CB -0.574 40.291 40.800 0.108 0.000 0.955 179 D HN 0.776 nan 8.370 nan 0.000 0.465 180 Y N 1.766 122.089 120.300 0.038 0.000 2.128 180 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 180 Y C 1.782 177.704 175.900 0.037 0.000 1.154 180 Y CA 1.775 59.890 58.100 0.025 0.000 1.149 180 Y CB 0.073 38.542 38.460 0.014 0.000 0.976 180 Y HN -0.156 nan 8.280 nan 0.000 0.505 181 D N 0.211 120.779 120.400 0.280 0.000 2.117 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 181 D C 2.288 178.652 176.300 0.106 0.000 0.982 181 D CA 1.640 55.754 54.000 0.189 0.000 0.828 181 D CB -0.329 40.586 40.800 0.192 0.000 0.967 181 D HN 0.458 nan 8.370 nan 0.000 0.464 182 I N 0.551 121.187 120.570 0.110 0.000 2.127 182 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 182 I C 2.518 178.675 176.117 0.067 0.000 1.075 182 I CA 1.007 62.363 61.300 0.092 0.000 1.334 182 I CB -0.226 37.834 38.000 0.100 0.000 1.040 182 I HN -0.024 nan 8.210 nan 0.000 0.405 183 M N -0.054 119.568 119.600 0.037 0.000 2.082 183 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 183 M C 2.532 178.854 176.300 0.037 0.000 1.069 183 M CA 1.923 57.236 55.300 0.022 0.000 1.102 183 M CB -0.492 32.071 32.600 -0.061 0.000 1.336 183 M HN 0.168 nan 8.290 nan 0.000 0.404 184 S N 0.449 116.126 115.700 -0.039 0.000 2.365 184 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 184 S C 2.079 176.735 174.600 0.093 0.000 1.039 184 S CA 1.493 59.690 58.200 -0.006 0.000 1.033 184 S CB -0.501 62.672 63.200 -0.045 0.000 0.887 184 S HN 0.595 nan 8.310 nan 0.000 0.447 185 A N 1.372 124.238 122.820 0.078 0.000 1.902 185 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 185 A C 2.150 179.786 177.584 0.086 0.000 1.181 185 A CA 1.469 53.550 52.037 0.073 0.000 0.623 185 A CB -0.606 18.435 19.000 0.069 0.000 0.818 185 A HN 0.484 nan 8.150 nan 0.000 0.443 186 M N -2.357 117.308 119.600 0.108 0.000 2.213 186 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 186 M C 2.183 178.581 176.300 0.164 0.000 1.062 186 M CA 1.679 57.047 55.300 0.114 0.000 1.105 186 M CB -0.445 32.223 32.600 0.114 0.000 1.385 186 M HN 0.616 nan 8.290 nan 0.000 0.417 187 Y N 0.904 121.270 120.300 0.111 0.000 2.145 187 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 187 Y C 2.433 178.398 175.900 0.108 0.000 1.145 187 Y CA 1.941 60.145 58.100 0.173 0.000 1.148 187 Y CB -0.233 38.327 38.460 0.167 0.000 0.981 187 Y HN 0.170 nan 8.280 nan 0.000 0.507 188 A N -0.702 122.218 122.820 0.166 0.000 1.897 188 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 188 A C 2.270 179.776 177.584 -0.130 0.000 1.181 188 A CA 2.209 54.245 52.037 -0.002 0.000 0.620 188 A CB -1.432 17.560 19.000 -0.013 0.000 0.821 188 A HN 0.583 nan 8.150 nan 0.000 0.443 189 T N -1.990 112.515 114.554 -0.081 0.000 2.777 189 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 189 T C 2.020 176.724 174.700 0.006 0.000 1.040 189 T CA 1.232 63.293 62.100 -0.065 0.000 1.141 189 T CB -0.372 68.519 68.868 0.039 0.000 0.868 189 T HN 0.475 nan 8.240 nan 0.000 0.444 190 R N 1.516 122.019 120.500 0.006 0.000 2.083 190 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 190 R C 2.628 178.914 176.300 -0.024 0.000 1.137 190 R CA 1.756 57.869 56.100 0.022 0.000 0.951 190 R CB -0.327 30.012 30.300 0.064 0.000 0.851 190 R HN 0.461 nan 8.270 nan 0.000 0.434 191 K N -0.009 120.293 120.400 -0.163 0.000 2.152 191 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 191 K C 1.019 177.462 176.600 -0.261 0.000 1.048 191 K CA 1.672 57.691 56.287 -0.447 0.000 0.933 191 K CB 0.030 32.036 32.500 -0.823 0.000 0.721 191 K HN 0.283 nan 8.250 nan 0.000 0.447 192 N N -0.389 118.227 118.700 -0.140 0.000 2.270 192 N HA 0.027 4.767 4.740 -0.000 0.000 0.198 192 N C 0.343 175.914 175.510 0.101 0.000 1.117 192 N CA 0.821 53.858 53.050 -0.023 0.000 0.845 192 N CB 1.121 39.581 38.487 -0.045 0.000 0.980 192 N HN 0.395 nan 8.380 nan 0.000 0.486 193 G N 1.315 110.151 108.800 0.060 0.000 2.258 193 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.274 193 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.274 193 G C -0.027 174.932 174.900 0.097 0.000 1.021 193 G CA 0.012 45.141 45.100 0.048 0.000 0.798 193 G HN 0.216 nan 8.290 nan 0.000 0.507 194 F N 0.768 120.674 119.950 -0.072 0.000 2.450 194 F HA 0.420 4.947 4.527 0.000 0.000 0.339 194 F C 1.539 177.340 175.800 0.001 0.000 1.146 194 F CA 0.200 58.185 58.000 -0.026 0.000 1.267 194 F CB 0.770 39.774 39.000 0.006 0.000 1.178 194 F HN -0.026 nan 8.300 nan 0.000 0.585 195 T N 2.189 116.821 114.554 0.130 0.000 2.761 195 T HA 0.238 4.588 4.350 -0.000 0.000 0.296 195 T C -0.095 174.704 174.700 0.164 0.000 0.934 195 T CA -0.325 61.840 62.100 0.107 0.000 1.091 195 T CB 0.121 69.047 68.868 0.096 0.000 0.896 195 T HN 0.450 nan 8.240 nan 0.000 0.515 196 T N 5.657 120.270 114.554 0.098 0.000 2.749 196 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 196 T C 0.064 174.762 174.700 -0.004 0.000 0.970 196 T CA -0.573 61.566 62.100 0.066 0.000 0.980 196 T CB 0.440 69.325 68.868 0.029 0.000 0.924 196 T HN 0.426 nan 8.240 nan 0.000 0.456 197 M N 3.712 123.314 119.600 0.002 0.000 2.364 197 M HA 0.570 5.050 4.480 -0.000 0.000 0.334 197 M C -0.949 175.293 176.300 -0.098 0.000 1.107 197 M CA -0.645 54.625 55.300 -0.051 0.000 0.988 197 M CB 1.806 34.395 32.600 -0.018 0.000 1.673 197 M HN 0.316 nan 8.290 nan 0.000 0.441 198 L N 1.441 122.575 121.223 -0.148 0.000 2.410 198 L HA 0.422 4.762 4.340 -0.000 0.000 0.270 198 L C -0.829 176.058 176.870 0.029 0.000 0.983 198 L CA -0.659 54.137 54.840 -0.074 0.000 0.822 198 L CB 2.043 44.056 42.059 -0.077 0.000 1.285 198 L HN 0.685 nan 8.230 nan 0.000 0.409 199 H N 3.153 122.161 119.070 -0.104 0.000 2.820 199 H HA 0.514 5.070 4.556 0.000 0.000 0.278 199 H C -0.232 175.201 175.328 0.176 0.000 1.142 199 H CA -0.549 55.519 56.048 0.034 0.000 1.346 199 H CB 1.008 30.765 29.762 -0.009 0.000 1.438 199 H HN 0.651 nan 8.280 nan 0.000 0.473 200 A N 5.665 128.673 122.820 0.312 0.000 2.621 200 A HA 0.267 4.587 4.320 -0.000 0.000 0.329 200 A C -0.340 177.378 177.584 0.223 0.000 1.458 200 A CA -0.509 51.699 52.037 0.285 0.000 1.052 200 A CB 0.019 19.166 19.000 0.245 0.000 1.142 200 A HN 0.865 nan 8.150 nan 0.000 0.523 201 E N 1.210 121.601 120.200 0.318 0.000 2.293 201 E HA 0.162 4.512 4.350 -0.000 0.000 0.270 201 E C -0.893 175.810 176.600 0.172 0.000 0.879 201 E CA -1.031 55.496 56.400 0.212 0.000 0.756 201 E CB 1.566 31.420 29.700 0.256 0.000 1.208 201 E HN 0.578 nan 8.360 nan 0.000 0.428 202 N N 1.690 120.455 118.700 0.108 0.000 2.406 202 N HA -0.000 4.740 4.740 -0.000 0.000 0.274 202 N C 0.826 176.392 175.510 0.094 0.000 1.249 202 N CA 0.262 53.365 53.050 0.090 0.000 0.951 202 N CB 1.021 39.540 38.487 0.052 0.000 1.241 202 N HN 0.762 nan 8.380 nan 0.000 0.485 203 G N 3.249 112.112 108.800 0.105 0.000 2.442 203 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 203 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 203 G C 1.033 175.978 174.900 0.076 0.000 1.141 203 G CA 0.551 45.706 45.100 0.093 0.000 0.763 203 G HN 0.533 nan 8.290 nan 0.000 0.554 204 D N 0.258 120.701 120.400 0.073 0.000 2.117 204 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 204 D C 2.650 179.016 176.300 0.109 0.000 0.987 204 D CA 0.866 54.914 54.000 0.080 0.000 0.829 204 D CB -0.183 40.653 40.800 0.059 0.000 0.961 204 D HN 0.308 nan 8.370 nan 0.000 0.460 205 M N -0.224 119.423 119.600 0.078 0.000 2.132 205 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 205 M C 2.170 178.548 176.300 0.130 0.000 1.065 205 M CA 0.746 56.092 55.300 0.077 0.000 1.122 205 M CB -0.096 32.517 32.600 0.022 0.000 1.365 205 M HN -0.067 nan 8.290 nan 0.000 0.411 206 V N 0.665 120.640 119.914 0.102 0.000 2.255 206 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 206 V C 2.333 178.496 176.094 0.117 0.000 1.051 206 V CA 2.031 64.389 62.300 0.097 0.000 1.018 206 V CB -0.822 31.051 31.823 0.083 0.000 0.641 206 V HN 0.445 nan 8.190 nan 0.000 0.445 207 K N -1.220 119.240 120.400 0.101 0.000 2.020 207 K HA -0.293 4.027 4.320 -0.000 0.000 0.212 207 K C 2.010 178.674 176.600 0.107 0.000 1.050 207 K CA 2.506 58.834 56.287 0.069 0.000 0.929 207 K CB -0.381 32.148 32.500 0.048 0.000 0.714 207 K HN 0.559 nan 8.250 nan 0.000 0.443 208 W N 0.538 121.832 121.300 -0.010 0.000 2.355 208 W HA -0.248 4.412 4.660 -0.000 0.000 0.309 208 W C 2.189 178.708 176.519 -0.000 0.000 1.206 208 W CA 1.672 59.012 57.345 -0.009 0.000 1.284 208 W CB -0.180 29.276 29.460 -0.006 0.000 1.145 208 W HN 0.143 nan 8.180 nan 0.000 0.502 209 M N 0.216 120.081 119.600 0.443 0.000 2.175 209 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 209 M C 1.796 178.182 176.300 0.143 0.000 1.063 209 M CA 1.730 57.222 55.300 0.321 0.000 1.119 209 M CB -0.819 31.929 32.600 0.248 0.000 1.377 209 M HN 0.097 nan 8.290 nan 0.000 0.415 210 I N -0.312 120.332 120.570 0.124 0.000 2.179 210 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 210 I C 2.038 178.128 176.117 -0.045 0.000 1.088 210 I CA 1.546 62.918 61.300 0.120 0.000 1.357 210 I CB -0.522 37.520 38.000 0.070 0.000 1.051 210 I HN 0.356 nan 8.210 nan 0.000 0.409 211 E N 0.857 120.973 120.200 -0.141 0.000 2.110 211 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 211 E C 2.325 178.754 176.600 -0.284 0.000 0.988 211 E CA 1.273 57.527 56.400 -0.243 0.000 0.804 211 E CB -0.214 29.293 29.700 -0.321 0.000 0.745 211 E HN 0.531 nan 8.360 nan 0.000 0.458 212 A N 1.169 123.784 122.820 -0.341 0.000 1.902 212 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 212 A C 2.185 179.696 177.584 -0.122 0.000 1.181 212 A CA 0.989 52.847 52.037 -0.299 0.000 0.623 212 A CB -0.540 18.300 19.000 -0.266 0.000 0.818 212 A HN 0.119 nan 8.150 nan 0.000 0.443 213 L N -0.843 120.354 121.223 -0.044 0.000 2.027 213 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 213 L C 2.633 179.458 176.870 -0.075 0.000 1.074 213 L CA 1.627 56.458 54.840 -0.015 0.000 0.745 213 L CB -0.589 41.554 42.059 0.140 0.000 0.898 213 L HN 0.464 nan 8.230 nan 0.000 0.433 214 E N -0.107 120.035 120.200 -0.097 0.000 2.118 214 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 214 E C 1.960 178.486 176.600 -0.123 0.000 0.992 214 E CA 1.352 57.667 56.400 -0.142 0.000 0.804 214 E CB -0.032 29.552 29.700 -0.195 0.000 0.741 214 E HN 0.369 nan 8.360 nan 0.000 0.458 215 E N 1.303 121.425 120.200 -0.130 0.000 2.209 215 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 215 E C 1.567 178.113 176.600 -0.091 0.000 0.993 215 E CA 1.386 57.717 56.400 -0.115 0.000 0.819 215 E CB 0.022 29.638 29.700 -0.139 0.000 0.745 215 E HN 0.262 nan 8.360 nan 0.000 0.477 216 Q N -1.042 118.702 119.800 -0.093 0.000 2.360 216 Q HA 0.179 4.519 4.340 -0.000 0.000 0.202 216 Q C 0.814 176.759 176.000 -0.092 0.000 0.915 216 Q CA 0.391 56.146 55.803 -0.081 0.000 0.943 216 Q CB 0.748 29.439 28.738 -0.078 0.000 1.064 216 Q HN 0.445 nan 8.270 nan 0.000 0.511 217 G N 1.610 110.351 108.800 -0.099 0.000 2.147 217 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 217 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 217 G C 0.068 174.891 174.900 -0.130 0.000 1.005 217 G CA -0.119 44.928 45.100 -0.088 0.000 0.713 217 G HN 0.321 nan 8.290 nan 0.000 0.515 218 L N 1.911 122.996 121.223 -0.230 0.000 2.422 218 L HA 0.359 4.699 4.340 -0.000 0.000 0.256 218 L C 1.670 178.403 176.870 -0.228 0.000 1.202 218 L CA 0.426 54.939 54.840 -0.546 0.000 1.119 218 L CB 0.191 41.677 42.059 -0.955 0.000 1.383 218 L HN 0.386 nan 8.230 nan 0.000 0.411 219 T N -4.774 109.802 114.554 0.036 0.000 3.010 219 T HA 0.131 4.481 4.350 -0.000 0.000 0.257 219 T C 0.595 175.579 174.700 0.474 0.000 1.020 219 T CA -0.512 61.719 62.100 0.219 0.000 0.938 219 T CB 0.243 69.111 68.868 -0.001 0.000 1.049 219 T HN 0.161 nan 8.240 nan 0.000 0.522 220 D N 1.733 122.442 120.400 0.514 0.000 2.378 220 D HA 0.435 5.075 4.640 -0.000 0.000 0.238 220 D C 1.609 178.211 176.300 0.504 0.000 1.180 220 D CA 0.379 54.671 54.000 0.488 0.000 0.895 220 D CB 1.030 42.083 40.800 0.421 0.000 1.192 220 D HN 0.248 nan 8.370 nan 0.000 0.438 221 A N 1.872 124.893 122.820 0.335 0.000 1.948 221 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 221 A C 2.016 179.658 177.584 0.096 0.000 1.177 221 A CA 1.527 53.686 52.037 0.203 0.000 0.636 221 A CB -1.050 17.987 19.000 0.062 0.000 0.815 221 A HN 0.731 nan 8.150 nan 0.000 0.449 222 Y N -0.773 119.498 120.300 -0.049 0.000 2.256 222 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 222 Y C 1.749 177.436 175.900 -0.355 0.000 1.155 222 Y CA 1.804 59.773 58.100 -0.218 0.000 1.203 222 Y CB -0.467 37.794 38.460 -0.332 0.000 0.980 222 Y HN 0.418 nan 8.280 nan 0.000 0.530 223 Y N -1.199 118.928 120.300 -0.289 0.000 2.632 223 Y HA -0.097 4.453 4.550 0.000 0.000 0.301 223 Y C 2.357 177.582 175.900 -1.124 0.000 1.172 223 Y CA 1.077 58.838 58.100 -0.564 0.000 1.328 223 Y CB -0.546 37.797 38.460 -0.194 0.000 1.016 223 Y HN 0.355 nan 8.280 nan 0.000 0.529 224 H N -0.490 117.946 119.070 -1.057 0.000 2.357 224 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 224 H C 2.419 177.461 175.328 -0.478 0.000 1.082 224 H CA 1.717 57.241 56.048 -0.873 0.000 1.342 224 H CB -0.421 29.112 29.762 -0.381 0.000 1.389 224 H HN 0.274 nan 8.280 nan 0.000 0.511 225 G N 0.057 108.589 108.800 -0.448 0.000 2.421 225 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 225 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 225 G C 1.798 176.462 174.900 -0.394 0.000 1.171 225 G CA 1.310 46.172 45.100 -0.396 0.000 0.775 225 G HN 0.386 nan 8.290 nan 0.000 0.543 226 V N 1.885 121.517 119.914 -0.469 0.000 2.392 226 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 226 V C 3.165 179.157 176.094 -0.170 0.000 1.059 226 V CA 2.280 64.413 62.300 -0.278 0.000 1.051 226 V CB -0.717 31.000 31.823 -0.177 0.000 0.658 226 V HN 0.617 nan 8.190 nan 0.000 0.455 227 S N 1.509 117.064 115.700 -0.242 0.000 2.474 227 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 227 S C 1.195 175.740 174.600 -0.092 0.000 0.997 227 S CA 0.848 58.978 58.200 -0.117 0.000 0.949 227 S CB -0.179 62.954 63.200 -0.111 0.000 0.766 227 S HN 0.833 nan 8.310 nan 0.000 0.517 228 R N 0.302 120.703 120.500 -0.165 0.000 2.684 228 R HA 0.389 4.729 4.340 -0.000 0.000 0.252 228 R C -3.319 172.913 176.300 -0.113 0.000 1.628 228 R CA -1.492 54.537 56.100 -0.118 0.000 1.622 228 R CB -0.056 30.161 30.300 -0.138 0.000 1.418 228 R HN 0.209 nan 8.270 nan 0.000 0.697 229 P HA -0.038 nan 4.420 nan 0.000 0.269 229 P C 0.993 178.254 177.300 -0.064 0.000 1.217 229 P CA 0.160 63.214 63.100 -0.076 0.000 0.783 229 P CB 0.935 32.603 31.700 -0.053 0.000 0.898 230 S N 1.034 116.696 115.700 -0.063 0.000 2.419 230 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 230 S C 1.951 176.517 174.600 -0.056 0.000 1.019 230 S CA 0.754 58.915 58.200 -0.065 0.000 0.982 230 S CB -1.208 61.956 63.200 -0.060 0.000 0.789 230 S HN 0.503 nan 8.310 nan 0.000 0.490 231 I N 1.190 121.732 120.570 -0.046 0.000 2.454 231 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 231 I C 1.947 178.041 176.117 -0.038 0.000 1.156 231 I CA 0.921 62.197 61.300 -0.041 0.000 1.433 231 I CB -0.075 37.903 38.000 -0.036 0.000 1.082 231 I HN 0.224 nan 8.210 nan 0.000 0.432 232 V N 0.446 120.341 119.914 -0.033 0.000 2.323 232 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 232 V C 2.353 178.441 176.094 -0.011 0.000 1.041 232 V CA 2.003 64.294 62.300 -0.016 0.000 1.025 232 V CB -0.619 31.200 31.823 -0.006 0.000 0.656 232 V HN 0.462 nan 8.190 nan 0.000 0.451 233 E N 0.379 120.562 120.200 -0.028 0.000 2.110 233 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 233 E C 2.257 178.810 176.600 -0.078 0.000 0.988 233 E CA 1.272 57.646 56.400 -0.043 0.000 0.804 233 E CB -0.349 29.305 29.700 -0.076 0.000 0.745 233 E HN 0.589 nan 8.360 nan 0.000 0.458 234 G N 1.333 110.087 108.800 -0.077 0.000 2.421 234 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 234 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 234 G C 1.500 176.354 174.900 -0.075 0.000 1.171 234 G CA 0.764 45.810 45.100 -0.089 0.000 0.775 234 G HN 0.229 nan 8.290 nan 0.000 0.543 235 E N 1.241 121.414 120.200 -0.045 0.000 2.058 235 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 235 E C 2.825 179.418 176.600 -0.011 0.000 0.997 235 E CA 1.439 57.824 56.400 -0.026 0.000 0.801 235 E CB -0.503 29.188 29.700 -0.015 0.000 0.746 235 E HN 0.275 nan 8.360 nan 0.000 0.450 236 A N 0.203 123.025 122.820 0.003 0.000 1.873 236 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 236 A C 2.485 180.092 177.584 0.038 0.000 1.186 236 A CA 2.253 54.319 52.037 0.048 0.000 0.616 236 A CB -1.024 18.030 19.000 0.090 0.000 0.823 236 A HN 0.380 nan 8.150 nan 0.000 0.442 237 T N 0.349 114.849 114.554 -0.091 0.000 2.684 237 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 237 T C 1.892 176.499 174.700 -0.155 0.000 1.036 237 T CA 1.784 63.684 62.100 -0.334 0.000 1.148 237 T CB -0.533 67.968 68.868 -0.611 0.000 0.863 237 T HN 0.704 nan 8.240 nan 0.000 0.436 238 N N 0.891 119.534 118.700 -0.096 0.000 2.104 238 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 238 N C 1.960 177.488 175.510 0.030 0.000 1.024 238 N CA 1.354 54.384 53.050 -0.033 0.000 0.853 238 N CB -0.147 38.319 38.487 -0.035 0.000 1.008 238 N HN 0.347 nan 8.380 nan 0.000 0.424 239 R N -0.173 120.354 120.500 0.046 0.000 2.073 239 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 239 R C 2.038 178.407 176.300 0.114 0.000 1.134 239 R CA 1.434 57.576 56.100 0.071 0.000 0.952 239 R CB -0.460 29.881 30.300 0.068 0.000 0.850 239 R HN 0.298 nan 8.270 nan 0.000 0.433 240 A N 1.015 123.944 122.820 0.181 0.000 1.933 240 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 240 A C 2.165 179.895 177.584 0.242 0.000 1.175 240 A CA 1.476 53.666 52.037 0.254 0.000 0.628 240 A CB -0.514 18.763 19.000 0.463 0.000 0.814 240 A HN 0.398 nan 8.150 nan 0.000 0.444 241 I N -0.593 120.146 120.570 0.281 0.000 2.179 241 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 241 I C 2.617 178.788 176.117 0.090 0.000 1.088 241 I CA 1.774 63.187 61.300 0.188 0.000 1.357 241 I CB -0.662 37.423 38.000 0.141 0.000 1.051 241 I HN 0.261 nan 8.210 nan 0.000 0.409 242 T N 1.526 116.126 114.554 0.077 0.000 2.699 242 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 242 T C 1.913 176.650 174.700 0.061 0.000 1.036 242 T CA 1.438 63.571 62.100 0.056 0.000 1.147 242 T CB -0.409 68.488 68.868 0.048 0.000 0.862 242 T HN 0.230 nan 8.240 nan 0.000 0.446 243 L N 0.765 122.032 121.223 0.072 0.000 2.017 243 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 243 L C 3.090 179.999 176.870 0.066 0.000 1.073 243 L CA 1.350 56.232 54.840 0.070 0.000 0.745 243 L CB -0.763 41.340 42.059 0.075 0.000 0.894 243 L HN 0.231 nan 8.230 nan 0.000 0.432 244 A N -0.404 122.443 122.820 0.045 0.000 1.940 244 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 244 A C 2.375 179.953 177.584 -0.011 0.000 1.176 244 A CA 2.432 54.473 52.037 0.005 0.000 0.631 244 A CB -0.960 18.019 19.000 -0.034 0.000 0.814 244 A HN 0.428 nan 8.150 nan 0.000 0.446 245 T N -0.356 114.200 114.554 0.003 0.000 2.701 245 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 245 T C 2.009 176.728 174.700 0.032 0.000 1.040 245 T CA 1.929 64.021 62.100 -0.015 0.000 1.147 245 T CB -0.622 68.249 68.868 0.005 0.000 0.865 245 T HN 0.535 nan 8.240 nan 0.000 0.426 246 T N 2.098 116.714 114.554 0.103 0.000 2.833 246 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 246 T C 1.582 176.508 174.700 0.377 0.000 1.054 246 T CA 0.894 63.121 62.100 0.211 0.000 1.135 246 T CB -0.156 68.797 68.868 0.141 0.000 0.869 246 T HN 0.197 nan 8.240 nan 0.000 0.466 247 M N 0.810 120.567 119.600 0.261 0.000 2.428 247 M HA 0.199 4.679 4.480 -0.000 0.000 0.239 247 M C 0.526 176.886 176.300 0.099 0.000 1.121 247 M CA 0.081 55.603 55.300 0.369 0.000 1.019 247 M CB -0.888 31.863 32.600 0.252 0.000 1.485 247 M HN 0.150 nan 8.290 nan 0.000 0.484 248 D N 2.398 122.655 120.400 -0.238 0.000 2.704 248 D HA -0.146 4.494 4.640 -0.000 0.000 0.232 248 D C -0.992 175.136 176.300 -0.286 0.000 1.183 248 D CA 0.802 54.468 54.000 -0.557 0.000 0.647 248 D CB -0.512 39.383 40.800 -1.509 0.000 1.013 248 D HN 0.239 nan 8.370 nan 0.000 0.415 249 T N 1.550 116.023 114.554 -0.136 0.000 2.786 249 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 249 T C -2.411 172.231 174.700 -0.097 0.000 0.992 249 T CA -1.328 60.729 62.100 -0.072 0.000 0.954 249 T CB 2.004 70.872 68.868 -0.000 0.000 0.934 249 T HN -0.053 nan 8.240 nan 0.000 0.440 250 P HA 0.244 nan 4.420 nan 0.000 0.265 250 P C -0.698 176.535 177.300 -0.111 0.000 1.187 250 P CA -0.211 62.822 63.100 -0.113 0.000 0.766 250 P CB 0.539 32.235 31.700 -0.006 0.000 0.820 251 I N 3.068 123.517 120.570 -0.202 0.000 2.569 251 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 251 I C -1.631 174.327 176.117 -0.265 0.000 1.088 251 I CA -1.256 59.890 61.300 -0.257 0.000 1.047 251 I CB 1.603 39.383 38.000 -0.367 0.000 1.237 251 I HN 0.166 nan 8.210 nan 0.000 0.421 252 L N 7.442 128.535 121.223 -0.217 0.000 2.313 252 L HA 0.565 4.905 4.340 -0.000 0.000 0.283 252 L C -1.472 175.235 176.870 -0.272 0.000 1.013 252 L CA -0.360 54.416 54.840 -0.106 0.000 0.816 252 L CB 1.356 43.434 42.059 0.033 0.000 1.236 252 L HN 0.483 nan 8.230 nan 0.000 0.419 253 F N 4.974 124.952 119.950 0.046 0.000 2.411 253 F HA 0.412 4.939 4.527 -0.000 0.000 0.350 253 F C 0.475 176.257 175.800 -0.030 0.000 1.114 253 F CA -0.605 57.396 58.000 0.001 0.000 1.135 253 F CB 1.511 40.517 39.000 0.010 0.000 1.120 253 F HN 0.272 nan 8.300 nan 0.000 0.495 254 V N 0.867 120.791 119.914 0.018 0.000 2.997 254 V HA 0.354 4.474 4.120 -0.000 0.000 0.311 254 V C -0.247 175.593 176.094 -0.423 0.000 1.066 254 V CA -1.114 61.070 62.300 -0.194 0.000 1.039 254 V CB 0.862 32.541 31.823 -0.241 0.000 1.081 254 V HN 0.941 nan 8.190 nan 0.000 0.467 255 H N 0.047 119.093 119.070 -0.039 0.000 1.968 255 H HA -0.100 4.456 4.556 -0.000 0.000 0.317 255 H C -0.448 174.750 175.328 -0.218 0.000 0.854 255 H CA 0.427 56.430 56.048 -0.076 0.000 1.048 255 H CB -2.502 27.253 29.762 -0.011 0.000 1.569 255 H HN 0.640 nan 8.280 nan 0.000 0.301 256 V N 1.749 121.593 119.914 -0.117 0.000 2.498 256 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 256 V C 1.180 177.047 176.094 -0.378 0.000 1.048 256 V CA 0.450 62.649 62.300 -0.169 0.000 0.967 256 V CB 1.586 33.436 31.823 0.044 0.000 0.988 256 V HN 0.937 nan 8.190 nan 0.000 0.473 257 S N 1.079 116.528 115.700 -0.417 0.000 2.744 257 S HA 0.148 4.618 4.470 -0.000 0.000 0.265 257 S C 0.537 174.995 174.600 -0.235 0.000 1.065 257 S CA 0.137 58.024 58.200 -0.521 0.000 1.191 257 S CB 0.461 63.002 63.200 -1.099 0.000 1.150 257 S HN 0.676 nan 8.310 nan 0.000 0.646 258 S N 2.428 118.035 115.700 -0.156 0.000 2.462 258 S HA 0.569 5.039 4.470 -0.000 0.000 0.294 258 S C -2.005 172.571 174.600 -0.040 0.000 1.144 258 S CA -1.480 56.664 58.200 -0.093 0.000 1.088 258 S CB 1.300 64.439 63.200 -0.101 0.000 1.009 258 S HN -0.029 nan 8.310 nan 0.000 0.484 259 P HA -0.166 nan 4.420 nan 0.000 0.215 259 P C 1.433 178.715 177.300 -0.031 0.000 1.153 259 P CA 1.165 64.260 63.100 -0.009 0.000 0.853 259 P CB 0.030 31.727 31.700 -0.005 0.000 0.788 260 Q N -0.611 119.162 119.800 -0.045 0.000 2.224 260 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 260 Q C 2.023 177.973 176.000 -0.083 0.000 0.970 260 Q CA 1.758 57.527 55.803 -0.057 0.000 0.865 260 Q CB -1.226 27.480 28.738 -0.053 0.000 0.922 260 Q HN 0.192 nan 8.270 nan 0.000 0.445 261 A N 1.797 124.558 122.820 -0.098 0.000 1.874 261 A HA 0.170 4.490 4.320 -0.000 0.000 0.214 261 A C 2.473 179.976 177.584 -0.136 0.000 1.189 261 A CA 1.496 53.441 52.037 -0.154 0.000 0.615 261 A CB -0.727 18.170 19.000 -0.171 0.000 0.830 261 A HN 0.419 nan 8.150 nan 0.000 0.443 262 A N 0.017 122.797 122.820 -0.067 0.000 1.940 262 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 262 A C 1.891 179.408 177.584 -0.113 0.000 1.176 262 A CA 1.775 53.763 52.037 -0.083 0.000 0.631 262 A CB -0.524 18.452 19.000 -0.041 0.000 0.814 262 A HN 0.652 nan 8.150 nan 0.000 0.446 263 E N -0.301 119.848 120.200 -0.085 0.000 2.017 263 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 263 E C 2.129 178.680 176.600 -0.081 0.000 0.997 263 E CA 1.827 58.182 56.400 -0.076 0.000 0.804 263 E CB -0.442 29.224 29.700 -0.056 0.000 0.757 263 E HN 0.627 nan 8.360 nan 0.000 0.448 264 V N -0.425 119.435 119.914 -0.090 0.000 2.594 264 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 264 V C 2.109 178.149 176.094 -0.090 0.000 1.069 264 V CA 1.342 63.590 62.300 -0.086 0.000 1.082 264 V CB -0.666 31.102 31.823 -0.092 0.000 0.680 264 V HN 0.188 nan 8.190 nan 0.000 0.469 265 I N 0.427 120.927 120.570 -0.118 0.000 2.179 265 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 265 I C 2.672 178.742 176.117 -0.078 0.000 1.088 265 I CA 2.152 63.399 61.300 -0.088 0.000 1.357 265 I CB -0.390 37.554 38.000 -0.093 0.000 1.051 265 I HN 0.329 nan 8.210 nan 0.000 0.409 266 K N 1.289 121.628 120.400 -0.102 0.000 2.032 266 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 266 K C 2.049 178.609 176.600 -0.067 0.000 1.048 266 K CA 1.725 57.955 56.287 -0.095 0.000 0.927 266 K CB -0.318 32.120 32.500 -0.104 0.000 0.712 266 K HN 0.335 nan 8.250 nan 0.000 0.441 267 Q N -0.477 119.287 119.800 -0.060 0.000 2.096 267 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 267 Q C 2.134 178.108 176.000 -0.043 0.000 0.982 267 Q CA 1.742 57.517 55.803 -0.046 0.000 0.850 267 Q CB -0.317 28.396 28.738 -0.041 0.000 0.901 267 Q HN 0.466 nan 8.270 nan 0.000 0.422 268 A N 1.018 123.812 122.820 -0.045 0.000 1.873 268 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 268 A C 1.999 179.547 177.584 -0.059 0.000 1.186 268 A CA 1.424 53.434 52.037 -0.045 0.000 0.616 268 A CB -0.456 18.525 19.000 -0.031 0.000 0.823 268 A HN 0.333 nan 8.150 nan 0.000 0.442 269 Q N -0.915 118.847 119.800 -0.063 0.000 2.084 269 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 269 Q C 2.156 178.126 176.000 -0.050 0.000 0.978 269 Q CA 1.906 57.670 55.803 -0.065 0.000 0.844 269 Q CB -0.422 28.280 28.738 -0.059 0.000 0.898 269 Q HN 0.644 nan 8.270 nan 0.000 0.426 270 T N 1.086 115.613 114.554 -0.045 0.000 2.759 270 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 270 T C 1.472 176.152 174.700 -0.034 0.000 1.042 270 T CA 1.175 63.253 62.100 -0.036 0.000 1.140 270 T CB -0.068 68.779 68.868 -0.035 0.000 0.864 270 T HN 0.218 nan 8.240 nan 0.000 0.455 271 K N 0.126 120.503 120.400 -0.038 0.000 2.439 271 K HA 0.124 4.444 4.320 -0.000 0.000 0.197 271 K C 1.568 178.142 176.600 -0.042 0.000 1.041 271 K CA 0.584 56.849 56.287 -0.036 0.000 0.970 271 K CB 0.047 32.526 32.500 -0.036 0.000 0.773 271 K HN 0.452 nan 8.250 nan 0.000 0.479 272 G N 1.179 109.950 108.800 -0.049 0.000 2.157 272 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.239 272 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.239 272 G C 0.042 174.894 174.900 -0.080 0.000 0.982 272 G CA -0.347 44.721 45.100 -0.053 0.000 0.650 272 G HN 0.115 nan 8.290 nan 0.000 0.527 273 L N 0.415 121.581 121.223 -0.095 0.000 2.461 273 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 273 L C 1.136 177.886 176.870 -0.200 0.000 1.197 273 L CA -0.017 54.744 54.840 -0.131 0.000 0.836 273 L CB 0.482 42.475 42.059 -0.111 0.000 1.105 273 L HN 0.005 nan 8.230 nan 0.000 0.477 274 K N 2.804 123.050 120.400 -0.257 0.000 2.155 274 K HA 0.254 4.574 4.320 -0.000 0.000 0.240 274 K C -1.105 175.090 176.600 -0.674 0.000 1.193 274 K CA -0.139 55.869 56.287 -0.466 0.000 1.104 274 K CB 0.162 32.480 32.500 -0.303 0.000 1.558 274 K HN 0.267 nan 8.250 nan 0.000 0.313 275 V N 3.700 123.231 119.914 -0.638 0.000 2.409 275 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 275 V C -0.689 175.120 176.094 -0.475 0.000 1.020 275 V CA -0.874 61.165 62.300 -0.435 0.000 0.848 275 V CB 0.529 32.295 31.823 -0.096 0.000 0.990 275 V HN 0.436 nan 8.190 nan 0.000 0.430 276 Y N 2.382 122.686 120.300 0.007 0.000 2.587 276 Y HA 0.873 5.423 4.550 -0.000 0.000 0.337 276 Y C 0.349 176.317 175.900 0.114 0.000 1.065 276 Y CA -1.012 57.096 58.100 0.012 0.000 1.126 276 Y CB 2.202 40.616 38.460 -0.076 0.000 1.279 276 Y HN 0.684 nan 8.280 nan 0.000 0.489 277 A N 1.254 124.266 122.820 0.321 0.000 2.520 277 A HA 0.528 4.848 4.320 -0.000 0.000 0.298 277 A C -1.632 176.148 177.584 0.327 0.000 1.051 277 A CA -0.758 51.493 52.037 0.357 0.000 0.690 277 A CB 1.915 21.167 19.000 0.421 0.000 1.281 277 A HN 0.715 nan 8.150 nan 0.000 0.402 278 E N 1.233 121.574 120.200 0.236 0.000 2.199 278 E HA 0.640 4.990 4.350 -0.000 0.000 0.269 278 E C -0.929 175.639 176.600 -0.054 0.000 0.899 278 E CA -0.245 56.230 56.400 0.124 0.000 0.772 278 E CB 1.905 31.685 29.700 0.133 0.000 1.155 278 E HN 0.605 nan 8.360 nan 0.000 0.408 279 T N 1.822 116.232 114.554 -0.240 0.000 2.910 279 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 279 T C -1.109 173.517 174.700 -0.123 0.000 1.050 279 T CA -0.356 61.514 62.100 -0.384 0.000 1.011 279 T CB 0.903 69.091 68.868 -1.133 0.000 1.195 279 T HN 0.638 nan 8.240 nan 0.000 0.540 280 C N 2.557 121.853 119.300 -0.008 0.000 2.634 280 C HA 0.492 4.952 4.460 -0.000 0.000 0.313 280 C C -1.426 173.464 174.990 -0.165 0.000 1.198 280 C CA -1.245 57.740 59.018 -0.055 0.000 1.605 280 C CB 1.601 29.292 27.740 -0.082 0.000 2.196 280 C HN 0.667 nan 8.230 nan 0.000 0.486 281 P HA -0.222 nan 4.420 nan 0.000 0.216 281 P C 1.731 178.929 177.300 -0.170 0.000 1.153 281 P CA 1.615 64.608 63.100 -0.180 0.000 0.858 281 P CB -0.020 31.611 31.700 -0.114 0.000 0.789 282 Q N -0.920 118.791 119.800 -0.147 0.000 2.234 282 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 282 Q C 1.671 177.523 176.000 -0.246 0.000 0.980 282 Q CA 1.816 57.534 55.803 -0.142 0.000 0.869 282 Q CB -1.550 27.033 28.738 -0.258 0.000 0.912 282 Q HN 0.406 nan 8.270 nan 0.000 0.436 283 Y N 0.567 120.808 120.300 -0.099 0.000 2.516 283 Y HA 0.140 4.690 4.550 -0.000 0.000 0.291 283 Y C 2.516 178.288 175.900 -0.214 0.000 1.131 283 Y CA 0.443 58.457 58.100 -0.144 0.000 1.281 283 Y CB 0.106 38.461 38.460 -0.175 0.000 1.013 283 Y HN 0.287 nan 8.280 nan 0.000 0.554 284 A N -0.799 121.882 122.820 -0.233 0.000 2.095 284 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 284 A C 1.734 179.212 177.584 -0.177 0.000 1.162 284 A CA 0.611 52.358 52.037 -0.484 0.000 0.753 284 A CB -0.243 17.988 19.000 -1.282 0.000 0.840 284 A HN 0.447 nan 8.150 nan 0.000 0.468 285 L N -1.125 120.048 121.223 -0.084 0.000 2.609 285 L HA 0.360 4.700 4.340 -0.000 0.000 0.230 285 L C -0.178 176.706 176.870 0.023 0.000 1.064 285 L CA 0.134 54.973 54.840 -0.001 0.000 0.873 285 L CB 0.305 42.331 42.059 -0.055 0.000 1.139 285 L HN 0.156 nan 8.230 nan 0.000 0.490 286 L N -0.507 120.728 121.223 0.021 0.000 2.342 286 L HA 0.493 4.832 4.340 -0.000 0.000 0.271 286 L C -0.061 176.812 176.870 0.006 0.000 1.008 286 L CA -0.434 54.401 54.840 -0.007 0.000 0.818 286 L CB 2.008 44.043 42.059 -0.040 0.000 1.296 286 L HN -0.010 nan 8.230 nan 0.000 0.427 287 S N -1.766 113.930 115.700 -0.006 0.000 2.648 287 S HA 0.284 4.754 4.470 -0.000 0.000 0.305 287 S C 0.229 174.841 174.600 0.020 0.000 1.094 287 S CA -0.646 57.569 58.200 0.025 0.000 0.983 287 S CB 1.737 64.961 63.200 0.041 0.000 1.101 287 S HN 0.732 nan 8.310 nan 0.000 0.514 288 D N 0.893 121.324 120.400 0.052 0.000 2.378 288 D HA -0.016 4.624 4.640 -0.000 0.000 0.222 288 D C 1.637 178.014 176.300 0.128 0.000 0.980 288 D CA 0.987 55.032 54.000 0.076 0.000 0.907 288 D CB -0.574 40.265 40.800 0.064 0.000 0.899 288 D HN 0.625 nan 8.370 nan 0.000 0.527 289 A N 0.449 123.337 122.820 0.113 0.000 2.019 289 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 289 A C 2.117 179.813 177.584 0.187 0.000 1.164 289 A CA 0.903 53.019 52.037 0.132 0.000 0.644 289 A CB -0.763 18.335 19.000 0.162 0.000 0.805 289 A HN 0.307 nan 8.150 nan 0.000 0.449 290 I N 0.053 120.679 120.570 0.094 0.000 2.916 290 I HA -0.097 4.073 4.170 -0.000 0.000 0.267 290 I C 1.545 177.605 176.117 -0.095 0.000 1.263 290 I CA 1.635 62.908 61.300 -0.045 0.000 1.471 290 I CB -0.141 37.545 38.000 -0.523 0.000 1.089 290 I HN 0.259 nan 8.210 nan 0.000 0.468 291 T N 1.616 116.187 114.554 0.028 0.000 3.107 291 T HA 0.167 4.517 4.350 -0.000 0.000 0.249 291 T C 0.536 175.299 174.700 0.105 0.000 1.096 291 T CA -0.041 62.121 62.100 0.103 0.000 1.012 291 T CB -0.299 68.646 68.868 0.129 0.000 0.977 291 T HN 0.474 nan 8.240 nan 0.000 0.527 292 R N -1.235 119.286 120.500 0.035 0.000 2.762 292 R HA 0.666 5.006 4.340 -0.000 0.000 0.271 292 R C -1.662 174.526 176.300 -0.187 0.000 1.038 292 R CA -0.970 55.093 56.100 -0.062 0.000 0.906 292 R CB 0.620 30.822 30.300 -0.163 0.000 1.259 292 R HN -0.011 nan 8.270 nan 0.000 0.457 293 C N 1.794 120.970 119.300 -0.207 0.000 3.075 293 C HA 0.469 4.929 4.460 -0.000 0.000 0.262 293 C C -0.471 174.394 174.990 -0.209 0.000 1.371 293 C CA -0.308 58.515 59.018 -0.325 0.000 1.594 293 C CB -1.772 25.808 27.740 -0.268 0.000 1.849 293 C HN 0.758 nan 8.230 nan 0.000 0.475 306 I N 1.820 122.343 120.570 -0.079 0.000 2.471 306 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 306 I C -0.158 175.963 176.117 0.006 0.000 1.079 306 I CA -0.226 61.024 61.300 -0.083 0.000 1.398 306 I CB 1.189 39.118 38.000 -0.118 0.000 1.403 306 I HN 0.369 nan 8.210 nan 0.000 0.530 307 D N 6.984 127.416 120.400 0.054 0.000 2.402 307 D HA -0.022 4.618 4.640 -0.000 0.000 0.268 307 D C 0.999 177.257 176.300 -0.071 0.000 1.294 307 D CA 0.412 54.419 54.000 0.011 0.000 0.945 307 D CB 0.731 41.555 40.800 0.041 0.000 1.112 307 D HN 0.419 nan 8.370 nan 0.000 0.517 308 L N 2.837 123.966 121.223 -0.156 0.000 2.201 308 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 308 L C 2.304 178.844 176.870 -0.550 0.000 1.105 308 L CA 1.031 55.651 54.840 -0.366 0.000 0.775 308 L CB -0.459 41.329 42.059 -0.452 0.000 0.913 308 L HN 0.415 nan 8.230 nan 0.000 0.440 309 S N -1.271 114.216 115.700 -0.355 0.000 2.515 309 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 309 S C 1.940 176.463 174.600 -0.129 0.000 0.987 309 S CA 0.768 58.819 58.200 -0.249 0.000 0.936 309 S CB -0.266 62.902 63.200 -0.054 0.000 0.766 309 S HN 0.517 nan 8.310 nan 0.000 0.528 310 S N 0.778 116.420 115.700 -0.096 0.000 2.528 310 S HA 0.319 4.789 4.470 -0.000 0.000 0.219 310 S C 0.542 175.137 174.600 -0.008 0.000 0.985 310 S CA -0.557 57.631 58.200 -0.021 0.000 0.914 310 S CB -0.674 62.540 63.200 0.024 0.000 0.776 310 S HN 0.523 nan 8.310 nan 0.000 0.526 311 I N 3.760 124.293 120.570 -0.061 0.000 2.496 311 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 311 I C 0.380 176.502 176.117 0.009 0.000 1.080 311 I CA -0.368 60.923 61.300 -0.015 0.000 1.404 311 I CB 0.950 38.907 38.000 -0.071 0.000 1.403 311 I HN 0.282 nan 8.210 nan 0.000 0.539 312 S N 5.249 120.989 115.700 0.066 0.000 2.646 312 S HA 0.314 4.784 4.470 -0.000 0.000 0.276 312 S C -0.010 174.659 174.600 0.115 0.000 1.222 312 S CA -0.719 57.529 58.200 0.080 0.000 1.014 312 S CB 1.535 64.780 63.200 0.075 0.000 0.991 312 S HN 0.647 nan 8.310 nan 0.000 0.533 313 E N -0.156 120.116 120.200 0.120 0.000 2.230 313 E HA -0.159 4.191 4.350 -0.000 0.000 0.206 313 E C -0.192 176.480 176.600 0.120 0.000 1.309 313 E CA 0.957 57.442 56.400 0.142 0.000 0.697 313 E CB -2.128 27.693 29.700 0.203 0.000 1.146 313 E HN 0.860 nan 8.360 nan 0.000 0.363 314 S N -2.289 113.500 115.700 0.148 0.000 2.709 314 S HA 0.688 5.158 4.470 -0.000 0.000 0.302 314 S C -2.209 172.517 174.600 0.209 0.000 1.127 314 S CA -1.472 56.853 58.200 0.208 0.000 0.905 314 S CB 2.638 65.939 63.200 0.169 0.000 1.151 314 S HN -0.241 nan 8.310 nan 0.000 0.510 315 P HA -0.015 nan 4.420 nan 0.000 0.218 315 P C 0.823 178.192 177.300 0.116 0.000 1.146 315 P CA 1.268 64.453 63.100 0.141 0.000 0.813 315 P CB -0.173 31.573 31.700 0.078 0.000 0.778 316 F N -0.300 119.648 119.950 -0.004 0.000 2.113 316 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 316 F C 2.478 178.286 175.800 0.014 0.000 1.103 316 F CA 1.742 59.739 58.000 -0.004 0.000 1.248 316 F CB -1.437 37.554 39.000 -0.015 0.000 0.999 316 F HN -0.020 nan 8.300 nan 0.000 0.475 317 T N -3.346 111.352 114.554 0.240 0.000 3.014 317 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 317 T C 0.786 175.555 174.700 0.116 0.000 1.078 317 T CA 0.575 62.764 62.100 0.148 0.000 1.135 317 T CB -0.183 68.760 68.868 0.125 0.000 0.895 317 T HN -0.003 nan 8.240 nan 0.000 0.480 318 N N 2.201 120.973 118.700 0.120 0.000 2.813 318 N HA 0.257 4.997 4.740 -0.000 0.000 0.282 318 N C -2.190 173.372 175.510 0.087 0.000 1.748 318 N CA -1.419 51.693 53.050 0.104 0.000 0.860 318 N CB 1.699 40.260 38.487 0.124 0.000 1.204 318 N HN 0.316 nan 8.380 nan 0.000 0.490 319 P HA -0.128 nan 4.420 nan 0.000 0.220 319 P C 0.438 177.769 177.300 0.052 0.000 1.148 319 P CA 1.262 64.384 63.100 0.036 0.000 0.803 319 P CB 0.345 32.052 31.700 0.012 0.000 0.782 320 D N -0.694 119.744 120.400 0.063 0.000 2.219 320 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 320 D C 0.742 177.098 176.300 0.094 0.000 0.970 320 D CA 0.598 54.639 54.000 0.068 0.000 0.851 320 D CB -1.237 39.598 40.800 0.059 0.000 0.943 320 D HN 0.101 nan 8.370 nan 0.000 0.488 321 D N 0.375 120.847 120.400 0.119 0.000 2.374 321 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 321 D C 0.746 177.160 176.300 0.190 0.000 1.229 321 D CA -0.208 53.895 54.000 0.171 0.000 0.895 321 D CB 0.463 41.388 40.800 0.209 0.000 1.046 321 D HN 0.053 nan 8.370 nan 0.000 0.498 322 R N 2.395 123.023 120.500 0.212 0.000 2.235 322 R HA -0.058 4.282 4.340 -0.000 0.000 0.213 322 R C 1.141 177.636 176.300 0.326 0.000 1.059 322 R CA 0.515 56.752 56.100 0.228 0.000 0.997 322 R CB 0.066 30.498 30.300 0.220 0.000 0.884 322 R HN 0.371 nan 8.270 nan 0.000 0.462 323 F N 0.436 120.519 119.950 0.222 0.000 2.727 323 F HA 0.251 4.778 4.527 0.000 0.000 0.302 323 F C 1.527 177.471 175.800 0.240 0.000 1.097 323 F CA -0.562 57.597 58.000 0.266 0.000 1.330 323 F CB 0.175 39.398 39.000 0.372 0.000 1.084 323 F HN -0.162 nan 8.300 nan 0.000 0.578 324 I N -0.344 120.287 120.570 0.102 0.000 3.001 324 I HA -0.082 4.088 4.170 -0.000 0.000 0.268 324 I C 2.301 178.229 176.117 -0.315 0.000 1.267 324 I CA 1.156 62.298 61.300 -0.264 0.000 1.472 324 I CB -0.477 37.422 38.000 -0.167 0.000 1.089 324 I HN 0.211 nan 8.210 nan 0.000 0.468 325 G N 0.065 108.786 108.800 -0.131 0.000 2.470 325 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 325 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 325 G C 1.723 176.518 174.900 -0.175 0.000 1.121 325 G CA 0.824 45.910 45.100 -0.023 0.000 0.766 325 G HN 0.550 nan 8.290 nan 0.000 0.553 326 S N 0.774 116.186 115.700 -0.479 0.000 2.419 326 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 326 S C 2.011 176.321 174.600 -0.484 0.000 1.019 326 S CA 1.457 59.306 58.200 -0.584 0.000 0.982 326 S CB -0.276 62.220 63.200 -1.174 0.000 0.789 326 S HN 0.461 nan 8.310 nan 0.000 0.490 327 K N 0.169 120.153 120.400 -0.693 0.000 2.218 327 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 327 K C 0.588 176.761 176.600 -0.711 0.000 1.046 327 K CA 1.633 57.376 56.287 -0.907 0.000 0.933 327 K CB -0.284 31.326 32.500 -1.482 0.000 0.728 327 K HN 0.675 nan 8.250 nan 0.000 0.454 328 Y N -0.371 119.828 120.300 -0.168 0.000 2.612 328 Y HA 0.223 4.773 4.550 -0.000 0.000 0.250 328 Y C 0.128 175.959 175.900 -0.116 0.000 1.175 328 Y CA -0.730 57.296 58.100 -0.124 0.000 1.205 328 Y CB 0.642 39.031 38.460 -0.120 0.000 1.201 328 Y HN -0.146 nan 8.280 nan 0.000 0.532 329 I N 2.607 123.130 120.570 -0.078 0.000 2.396 329 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 329 I C 0.484 176.512 176.117 -0.149 0.000 1.056 329 I CA -0.465 60.731 61.300 -0.172 0.000 1.365 329 I CB -0.388 37.425 38.000 -0.313 0.000 1.407 329 I HN 0.342 nan 8.210 nan 0.000 0.509 330 C N 3.246 122.499 119.300 -0.080 0.000 3.340 330 C HA 0.819 5.279 4.460 -0.000 0.000 0.333 330 C C -0.141 174.942 174.990 0.155 0.000 1.464 330 C CA -0.697 58.323 59.018 0.003 0.000 1.337 330 C CB 1.786 29.536 27.740 0.017 0.000 1.740 330 C HN 0.649 nan 8.230 nan 0.000 0.450 331 S N 2.456 118.228 115.700 0.120 0.000 2.647 331 S HA 0.735 5.205 4.470 -0.000 0.000 0.300 331 S C -2.761 171.787 174.600 -0.087 0.000 1.129 331 S CA -0.288 58.010 58.200 0.163 0.000 1.029 331 S CB 1.794 65.135 63.200 0.236 0.000 1.007 331 S HN 0.801 nan 8.310 nan 0.000 0.484 332 P HA 0.301 nan 4.420 nan 0.000 0.272 332 P C -2.805 174.567 177.300 0.119 0.000 1.240 332 P CA -1.437 61.665 63.100 0.004 0.000 0.791 332 P CB -0.581 31.034 31.700 -0.142 0.000 0.978 333 P HA 0.220 nan 4.420 nan 0.000 0.274 333 P C 0.211 177.639 177.300 0.214 0.000 1.237 333 P CA -0.215 62.996 63.100 0.185 0.000 0.793 333 P CB 0.461 32.197 31.700 0.061 0.000 0.977 334 I N 1.972 122.679 120.570 0.228 0.000 2.683 334 I HA -0.015 4.155 4.170 -0.000 0.000 0.286 334 I C 1.545 177.722 176.117 0.100 0.000 1.175 334 I CA 0.398 61.818 61.300 0.200 0.000 1.429 334 I CB 0.103 38.162 38.000 0.099 0.000 1.371 334 I HN 0.134 nan 8.210 nan 0.000 0.569 335 R N 6.749 127.304 120.500 0.092 0.000 2.553 335 R HA 0.511 4.851 4.340 -0.000 0.000 0.263 335 R C -2.351 173.968 176.300 0.033 0.000 1.066 335 R CA -2.162 53.956 56.100 0.030 0.000 1.135 335 R CB -0.053 30.253 30.300 0.009 0.000 1.148 335 R HN 0.231 nan 8.270 nan 0.000 0.558 336 P HA 0.024 nan 4.420 nan 0.000 0.273 336 P C -0.418 176.910 177.300 0.047 0.000 1.250 336 P CA -0.418 62.708 63.100 0.042 0.000 0.793 336 P CB 0.347 32.069 31.700 0.037 0.000 1.011 337 E N 0.225 120.458 120.200 0.055 0.000 2.502 337 E HA 0.254 4.604 4.350 -0.000 0.000 0.261 337 E C 1.254 177.884 176.600 0.050 0.000 0.974 337 E CA 1.810 58.243 56.400 0.055 0.000 0.936 337 E CB -0.792 28.942 29.700 0.056 0.000 0.926 337 E HN 0.698 nan 8.360 nan 0.000 0.459 338 G N 2.907 111.741 108.800 0.055 0.000 2.213 338 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.226 338 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.226 338 G C 1.127 176.060 174.900 0.055 0.000 0.992 338 G CA 0.408 45.541 45.100 0.054 0.000 0.632 338 G HN 0.570 nan 8.290 nan 0.000 0.511 339 T N 1.674 116.258 114.554 0.050 0.000 2.978 339 T HA -0.002 4.348 4.350 -0.000 0.000 0.262 339 T C 2.423 177.157 174.700 0.056 0.000 1.063 339 T CA 1.681 63.806 62.100 0.043 0.000 1.140 339 T CB -0.101 68.782 68.868 0.025 0.000 0.886 339 T HN 0.616 nan 8.240 nan 0.000 0.470 340 Q N 1.562 121.403 119.800 0.068 0.000 2.224 340 Q HA 0.027 4.367 4.340 -0.000 0.000 0.203 340 Q C 1.905 177.976 176.000 0.117 0.000 0.970 340 Q CA 0.995 56.832 55.803 0.058 0.000 0.865 340 Q CB -0.333 28.443 28.738 0.063 0.000 0.922 340 Q HN 0.362 nan 8.270 nan 0.000 0.445 341 K N 1.406 121.917 120.400 0.184 0.000 2.097 341 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 341 K C 2.253 178.984 176.600 0.217 0.000 1.049 341 K CA 1.431 57.875 56.287 0.261 0.000 0.933 341 K CB 0.087 32.695 32.500 0.180 0.000 0.717 341 K HN 0.373 nan 8.250 nan 0.000 0.442 342 S N 0.613 116.398 115.700 0.141 0.000 2.447 342 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 342 S C 1.837 176.545 174.600 0.179 0.000 1.006 342 S CA 0.563 58.839 58.200 0.127 0.000 0.957 342 S CB -0.230 63.020 63.200 0.082 0.000 0.773 342 S HN 0.106 nan 8.310 nan 0.000 0.507 343 I N 0.737 121.395 120.570 0.146 0.000 2.233 343 I HA -0.006 4.164 4.170 -0.000 0.000 0.243 343 I C 2.298 178.535 176.117 0.200 0.000 1.093 343 I CA 0.528 61.920 61.300 0.154 0.000 1.380 343 I CB -1.854 36.062 38.000 -0.140 0.000 1.067 343 I HN 0.368 nan 8.210 nan 0.000 0.413 344 W N 1.758 123.164 121.300 0.176 0.000 2.335 344 W HA -0.193 4.467 4.660 0.000 0.000 0.311 344 W C 2.704 179.302 176.519 0.131 0.000 1.213 344 W CA 0.861 58.290 57.345 0.141 0.000 1.274 344 W CB -0.449 29.067 29.460 0.093 0.000 1.148 344 W HN 0.057 nan 8.180 nan 0.000 0.498 345 K N -0.187 120.413 120.400 0.333 0.000 2.044 345 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 345 K C 2.329 178.999 176.600 0.116 0.000 1.049 345 K CA 1.576 57.973 56.287 0.183 0.000 0.927 345 K CB -0.995 31.577 32.500 0.120 0.000 0.713 345 K HN 0.301 nan 8.250 nan 0.000 0.443 346 G N 0.992 109.853 108.800 0.101 0.000 2.422 346 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 346 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 346 G C 1.467 176.344 174.900 -0.038 0.000 1.146 346 G CA 0.617 45.601 45.100 -0.193 0.000 0.769 346 G HN 0.146 nan 8.290 nan 0.000 0.547 347 M N 0.522 120.341 119.600 0.365 0.000 2.117 347 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 347 M C 2.311 178.733 176.300 0.203 0.000 1.065 347 M CA 1.032 56.552 55.300 0.367 0.000 1.114 347 M CB -0.296 32.533 32.600 0.382 0.000 1.361 347 M HN 0.128 nan 8.290 nan 0.000 0.408 348 N N 0.977 119.784 118.700 0.177 0.000 2.250 348 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 348 N C 1.167 176.708 175.510 0.052 0.000 1.017 348 N CA 1.329 54.445 53.050 0.110 0.000 0.866 348 N CB -0.597 37.954 38.487 0.107 0.000 0.985 348 N HN 0.477 nan 8.380 nan 0.000 0.429 349 N N -0.371 118.342 118.700 0.022 0.000 2.383 349 N HA 0.098 4.838 4.740 -0.000 0.000 0.192 349 N C 0.945 176.433 175.510 -0.037 0.000 1.141 349 N CA 0.777 53.819 53.050 -0.013 0.000 0.851 349 N CB 0.097 38.568 38.487 -0.026 0.000 0.976 349 N HN 0.174 nan 8.380 nan 0.000 0.465 350 G N -1.413 107.367 108.800 -0.033 0.000 2.175 350 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 350 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 350 G C 0.986 175.837 174.900 -0.083 0.000 0.982 350 G CA 0.553 45.633 45.100 -0.032 0.000 0.641 350 G HN 0.372 nan 8.290 nan 0.000 0.527 351 T N 0.264 114.686 114.554 -0.221 0.000 2.737 351 T HA 0.118 4.468 4.350 -0.000 0.000 0.265 351 T C 0.964 175.447 174.700 -0.362 0.000 1.038 351 T CA 1.186 63.046 62.100 -0.399 0.000 1.144 351 T CB -0.147 68.263 68.868 -0.763 0.000 0.866 351 T HN 0.376 nan 8.240 nan 0.000 0.434 352 F N 2.013 121.991 119.950 0.048 0.000 2.371 352 F HA 0.302 4.829 4.527 -0.000 0.000 0.363 352 F C 1.572 177.402 175.800 0.050 0.000 1.122 352 F CA -0.992 57.040 58.000 0.053 0.000 1.129 352 F CB 0.824 39.849 39.000 0.043 0.000 1.173 352 F HN -0.070 nan 8.300 nan 0.000 0.489 353 T N 3.288 117.971 114.554 0.215 0.000 2.821 353 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 353 T C 0.599 175.347 174.700 0.080 0.000 1.046 353 T CA 1.080 63.243 62.100 0.104 0.000 1.139 353 T CB -0.166 68.736 68.868 0.058 0.000 0.871 353 T HN 0.563 nan 8.240 nan 0.000 0.454 354 I N -2.197 118.444 120.570 0.119 0.000 3.074 354 I HA 0.758 4.928 4.170 -0.000 0.000 0.310 354 I C -1.732 174.448 176.117 0.105 0.000 1.153 354 I CA -1.579 59.777 61.300 0.094 0.000 0.993 354 I CB 2.481 40.526 38.000 0.075 0.000 1.237 354 I HN -0.322 nan 8.210 nan 0.000 0.443 355 V N 2.893 122.858 119.914 0.085 0.000 2.483 355 V HA 0.826 4.946 4.120 -0.000 0.000 0.297 355 V C 0.431 176.572 176.094 0.078 0.000 1.027 355 V CA -0.086 62.245 62.300 0.052 0.000 0.855 355 V CB 1.075 32.918 31.823 0.033 0.000 0.995 355 V HN 1.063 nan 8.190 nan 0.000 0.424 356 G N 2.040 110.891 108.800 0.085 0.000 2.735 356 G HA2 0.558 4.518 3.960 -0.000 0.000 0.301 356 G HA3 0.558 4.518 3.960 -0.000 0.000 0.301 356 G C 0.653 175.612 174.900 0.098 0.000 1.279 356 G CA 0.231 45.407 45.100 0.126 0.000 1.019 356 G HN 0.758 nan 8.290 nan 0.000 0.497 357 S N -1.563 114.220 115.700 0.139 0.000 2.483 357 S HA 0.086 4.556 4.470 -0.000 0.000 0.221 357 S C 0.798 175.485 174.600 0.146 0.000 1.030 357 S CA 1.073 59.352 58.200 0.132 0.000 0.925 357 S CB 0.024 63.325 63.200 0.168 0.000 0.795 357 S HN 0.747 nan 8.310 nan 0.000 0.511 358 D N 1.486 122.009 120.400 0.206 0.000 2.697 358 D HA -0.250 4.390 4.640 -0.000 0.000 0.238 358 D C -0.244 176.271 176.300 0.358 0.000 1.152 358 D CA 0.648 54.822 54.000 0.291 0.000 0.666 358 D CB -2.309 38.559 40.800 0.112 0.000 1.037 358 D HN 0.838 nan 8.370 nan 0.000 0.423 359 H N 0.504 119.734 119.070 0.267 0.000 3.026 359 H HA 0.368 4.924 4.556 -0.000 0.000 0.289 359 H C -0.644 174.823 175.328 0.232 0.000 1.022 359 H CA 0.511 56.669 56.048 0.184 0.000 1.477 359 H CB 0.328 30.167 29.762 0.128 0.000 1.510 359 H HN 0.276 nan 8.280 nan 0.000 0.535 360 C N 5.476 124.621 119.300 -0.258 0.000 2.727 360 C HA 0.413 4.873 4.460 -0.000 0.000 0.369 360 C C -0.951 173.708 174.990 -0.552 0.000 1.067 360 C CA -0.479 58.367 59.018 -0.288 0.000 1.273 360 C CB -0.091 27.595 27.740 -0.090 0.000 1.778 360 C HN 0.875 nan 8.230 nan 0.000 0.467 361 S N 4.369 119.635 115.700 -0.722 0.000 2.437 361 S HA 0.785 5.255 4.470 -0.000 0.000 0.305 361 S C -1.453 172.715 174.600 -0.720 0.000 1.109 361 S CA -0.201 57.620 58.200 -0.631 0.000 1.099 361 S CB 0.695 63.592 63.200 -0.506 0.000 1.004 361 S HN 0.698 nan 8.310 nan 0.000 0.475 362 Y N 1.311 121.587 120.300 -0.040 0.000 2.457 362 Y HA 0.388 4.938 4.550 -0.000 0.000 0.343 362 Y C 0.343 176.337 175.900 0.156 0.000 0.994 362 Y CA -1.279 56.847 58.100 0.044 0.000 1.031 362 Y CB 1.229 39.715 38.460 0.043 0.000 1.246 362 Y HN 0.468 nan 8.280 nan 0.000 0.449 363 N N 1.076 119.951 118.700 0.292 0.000 2.482 363 N HA -0.025 4.715 4.740 -0.000 0.000 0.260 363 N C -0.100 175.582 175.510 0.286 0.000 1.236 363 N CA 0.187 53.413 53.050 0.293 0.000 0.938 363 N CB 0.744 39.354 38.487 0.205 0.000 1.128 363 N HN 0.815 nan 8.380 nan 0.000 0.448 364 Y N 0.583 120.930 120.300 0.078 0.000 2.581 364 Y HA 0.187 4.737 4.550 0.000 0.000 0.271 364 Y C 0.804 176.632 175.900 -0.121 0.000 1.100 364 Y CA 0.479 58.474 58.100 -0.175 0.000 1.281 364 Y CB 0.187 38.200 38.460 -0.745 0.000 1.237 364 Y HN 0.554 nan 8.280 nan 0.000 0.514 365 Y N 0.760 121.174 120.300 0.189 0.000 2.466 365 Y HA 0.178 4.728 4.550 -0.000 0.000 0.272 365 Y C 0.481 176.385 175.900 0.007 0.000 1.169 365 Y CA 0.098 58.250 58.100 0.087 0.000 1.285 365 Y CB 0.339 38.886 38.460 0.146 0.000 1.078 365 Y HN -0.053 nan 8.280 nan 0.000 0.523 366 E N 1.047 121.311 120.200 0.107 0.000 2.234 366 E HA 0.229 4.579 4.350 -0.000 0.000 0.266 366 E C -0.655 175.941 176.600 -0.007 0.000 0.877 366 E CA -0.433 55.989 56.400 0.037 0.000 0.758 366 E CB 1.665 31.410 29.700 0.074 0.000 1.170 366 E HN 0.268 nan 8.360 nan 0.000 0.415 367 K N 1.590 121.925 120.400 -0.110 0.000 2.355 367 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 367 K C 1.331 177.904 176.600 -0.045 0.000 1.039 367 K CA 0.797 56.981 56.287 -0.171 0.000 1.075 367 K CB 0.749 32.975 32.500 -0.457 0.000 0.870 367 K HN 0.596 nan 8.250 nan 0.000 0.540 368 T N -1.545 112.995 114.554 -0.024 0.000 3.040 368 T HA -0.005 4.345 4.350 -0.000 0.000 0.252 368 T C 1.245 175.956 174.700 0.018 0.000 1.064 368 T CA -0.146 61.947 62.100 -0.011 0.000 1.110 368 T CB 0.059 68.915 68.868 -0.021 0.000 0.921 368 T HN 0.058 nan 8.240 nan 0.000 0.480 369 S N 2.165 117.888 115.700 0.039 0.000 2.617 369 S HA 0.240 4.710 4.470 -0.000 0.000 0.269 369 S C 1.592 176.229 174.600 0.062 0.000 1.292 369 S CA 0.079 58.309 58.200 0.050 0.000 1.010 369 S CB 1.069 64.306 63.200 0.061 0.000 0.944 369 S HN 0.456 nan 8.310 nan 0.000 0.536 370 T N -0.827 113.762 114.554 0.059 0.000 2.996 370 T HA 0.018 4.368 4.350 -0.000 0.000 0.271 370 T C 1.160 175.917 174.700 0.094 0.000 1.126 370 T CA 0.845 62.981 62.100 0.061 0.000 1.103 370 T CB -0.528 68.373 68.868 0.055 0.000 0.870 370 T HN 0.966 nan 8.240 nan 0.000 0.528 371 A N 0.436 123.333 122.820 0.128 0.000 2.545 371 A HA 0.622 4.942 4.320 -0.000 0.000 0.277 371 A C 0.915 178.649 177.584 0.250 0.000 1.301 371 A CA -0.499 51.669 52.037 0.218 0.000 0.935 371 A CB 0.034 19.140 19.000 0.176 0.000 1.093 371 A HN 0.394 nan 8.150 nan 0.000 0.519 372 S N -0.583 115.216 115.700 0.167 0.000 2.654 372 S HA 0.343 4.813 4.470 -0.000 0.000 0.283 372 S C 1.138 175.804 174.600 0.110 0.000 1.180 372 S CA -0.624 57.681 58.200 0.175 0.000 1.021 372 S CB 0.748 64.052 63.200 0.174 0.000 1.018 372 S HN 0.332 nan 8.310 nan 0.000 0.532 373 K N 1.461 121.928 120.400 0.113 0.000 2.148 373 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 373 K C 1.348 178.024 176.600 0.126 0.000 1.050 373 K CA 1.224 57.531 56.287 0.034 0.000 0.942 373 K CB -0.432 32.058 32.500 -0.018 0.000 0.724 373 K HN 0.679 nan 8.250 nan 0.000 0.446 374 H N 0.433 119.643 119.070 0.233 0.000 2.563 374 H HA -0.006 4.550 4.556 -0.000 0.000 0.272 374 H C 1.913 177.288 175.328 0.079 0.000 1.005 374 H CA 0.322 56.460 56.048 0.150 0.000 1.171 374 H CB 0.017 29.785 29.762 0.009 0.000 1.351 374 H HN 0.201 nan 8.280 nan 0.000 0.602 375 R N 1.622 122.190 120.500 0.113 0.000 2.211 375 R HA -0.124 4.216 4.340 -0.000 0.000 0.240 375 R C 1.967 178.249 176.300 -0.031 0.000 1.144 375 R CA 1.004 57.120 56.100 0.026 0.000 0.992 375 R CB -0.111 30.180 30.300 -0.016 0.000 0.869 375 R HN 0.247 nan 8.270 nan 0.000 0.462 376 A N 0.459 123.245 122.820 -0.055 0.000 2.067 376 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 376 A C 0.384 177.708 177.584 -0.434 0.000 1.158 376 A CA 0.507 52.428 52.037 -0.193 0.000 0.661 376 A CB -0.177 18.715 19.000 -0.179 0.000 0.801 376 A HN 0.277 nan 8.150 nan 0.000 0.452 377 F N 0.555 120.396 119.950 -0.182 0.000 2.335 377 F HA 0.405 4.932 4.527 -0.000 0.000 0.365 377 F C -0.010 175.698 175.800 -0.152 0.000 1.122 377 F CA -0.579 57.310 58.000 -0.186 0.000 1.151 377 F CB 0.936 39.809 39.000 -0.212 0.000 1.282 377 F HN -0.024 nan 8.300 nan 0.000 0.513 378 D N 5.261 125.629 120.400 -0.054 0.000 2.472 378 D HA 0.219 4.859 4.640 -0.000 0.000 0.248 378 D C -2.135 174.103 176.300 -0.104 0.000 1.271 378 D CA -1.699 52.253 54.000 -0.079 0.000 0.888 378 D CB 1.635 42.362 40.800 -0.121 0.000 1.337 378 D HN 0.108 nan 8.370 nan 0.000 0.526 379 P HA -0.073 nan 4.420 nan 0.000 0.214 379 P C 0.563 177.819 177.300 -0.072 0.000 1.162 379 P CA 0.841 63.905 63.100 -0.059 0.000 0.879 379 P CB 0.377 32.058 31.700 -0.031 0.000 0.786 380 E N -0.828 119.335 120.200 -0.061 0.000 2.528 380 E HA 0.003 4.353 4.350 -0.000 0.000 0.237 380 E C 0.121 176.678 176.600 -0.072 0.000 1.408 380 E CA 0.118 56.483 56.400 -0.059 0.000 1.571 380 E CB -0.953 28.720 29.700 -0.045 0.000 1.395 380 E HN 0.092 nan 8.360 nan 0.000 0.438 381 N N 0.472 119.112 118.700 -0.101 0.000 2.228 381 N HA 0.005 4.745 4.740 -0.000 0.000 0.237 381 N C -1.007 174.392 175.510 -0.185 0.000 1.382 381 N CA -0.129 52.846 53.050 -0.125 0.000 0.787 381 N CB 0.271 38.683 38.487 -0.125 0.000 1.320 381 N HN -0.038 nan 8.380 nan 0.000 0.507 382 N N 0.690 119.289 118.700 -0.167 0.000 2.727 382 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 382 N C -1.255 174.044 175.510 -0.352 0.000 1.048 382 N CA 1.073 54.009 53.050 -0.189 0.000 0.714 382 N CB -0.928 37.480 38.487 -0.132 0.000 0.959 382 N HN 0.535 nan 8.380 nan 0.000 0.544 383 K N 0.365 120.524 120.400 -0.402 0.000 2.463 383 K HA 0.350 4.670 4.320 -0.000 0.000 0.255 383 K C 0.089 176.508 176.600 -0.300 0.000 0.942 383 K CA -0.586 55.337 56.287 -0.607 0.000 0.814 383 K CB 1.434 33.470 32.500 -0.774 0.000 1.122 383 K HN 0.007 nan 8.250 nan 0.000 0.425 384 N N 1.699 120.264 118.700 -0.225 0.000 2.365 384 N HA 0.102 4.841 4.740 -0.000 0.000 0.257 384 N C 0.341 175.627 175.510 -0.372 0.000 1.287 384 N CA 0.313 53.279 53.050 -0.139 0.000 0.882 384 N CB 1.541 40.009 38.487 -0.032 0.000 1.250 384 N HN 1.023 nan 8.380 nan 0.000 0.507 385 G N 1.000 109.324 108.800 -0.793 0.000 2.175 385 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 385 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 385 G C -0.051 174.630 174.900 -0.366 0.000 0.982 385 G CA -0.274 44.044 45.100 -1.303 0.000 0.641 385 G HN 0.317 nan 8.290 nan 0.000 0.527 386 E N 0.063 120.181 120.200 -0.137 0.000 2.442 386 E HA 0.361 4.711 4.350 -0.000 0.000 0.262 386 E C 1.440 177.976 176.600 -0.106 0.000 1.004 386 E CA 0.178 56.512 56.400 -0.110 0.000 0.928 386 E CB -0.035 29.543 29.700 -0.202 0.000 0.937 386 E HN 0.547 nan 8.360 nan 0.000 0.446 387 F N 2.847 122.817 119.950 0.032 0.000 2.192 387 F HA -0.231 4.296 4.527 0.000 0.000 0.301 387 F C 1.963 177.743 175.800 -0.034 0.000 1.079 387 F CA 1.535 59.558 58.000 0.038 0.000 1.303 387 F CB -0.553 38.512 39.000 0.110 0.000 1.024 387 F HN 0.430 nan 8.300 nan 0.000 0.494 388 R N 0.046 120.223 120.500 -0.537 0.000 2.127 388 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 388 R C 1.364 177.441 176.300 -0.373 0.000 1.134 388 R CA 2.065 57.897 56.100 -0.446 0.000 0.975 388 R CB -1.573 28.267 30.300 -0.765 0.000 0.865 388 R HN 0.481 nan 8.270 nan 0.000 0.447 389 Y N 0.737 120.971 120.300 -0.110 0.000 2.490 389 Y HA 0.308 4.858 4.550 -0.000 0.000 0.281 389 Y C 0.438 176.286 175.900 -0.087 0.000 1.174 389 Y CA -0.779 57.260 58.100 -0.103 0.000 1.295 389 Y CB 0.281 38.645 38.460 -0.160 0.000 1.062 389 Y HN -0.057 nan 8.280 nan 0.000 0.522 390 I N 4.668 125.270 120.570 0.054 0.000 2.452 390 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 390 I C -2.086 173.963 176.117 -0.114 0.000 1.079 390 I CA -2.097 59.211 61.300 0.013 0.000 1.387 390 I CB 0.532 38.540 38.000 0.014 0.000 1.404 390 I HN -0.141 nan 8.210 nan 0.000 0.522 391 P HA 0.018 nan 4.420 nan 0.000 0.267 391 P C -0.920 176.190 177.300 -0.317 0.000 1.209 391 P CA 0.056 62.871 63.100 -0.475 0.000 0.763 391 P CB 0.356 31.369 31.700 -1.144 0.000 0.816 392 N N 1.771 120.367 118.700 -0.174 0.000 2.472 392 N HA 0.484 5.224 4.740 -0.000 0.000 0.277 392 N C 0.341 175.907 175.510 0.092 0.000 1.081 392 N CA 0.152 53.157 53.050 -0.075 0.000 0.973 392 N CB 0.904 39.336 38.487 -0.091 0.000 1.105 392 N HN 0.623 nan 8.380 nan 0.000 0.470 393 G N 1.372 110.216 108.800 0.073 0.000 2.329 393 G HA2 0.172 4.132 3.960 -0.000 0.000 0.308 393 G HA3 0.172 4.132 3.960 -0.000 0.000 0.308 393 G C -1.718 173.193 174.900 0.019 0.000 1.587 393 G CA -0.872 44.267 45.100 0.065 0.000 0.978 393 G HN 0.351 nan 8.290 nan 0.000 0.685 394 L N 0.583 121.772 121.223 -0.055 0.000 2.370 394 L HA 0.614 4.954 4.340 -0.000 0.000 0.266 394 L C -2.460 174.291 176.870 -0.198 0.000 1.002 394 L CA -2.401 52.368 54.840 -0.118 0.000 0.818 394 L CB 2.833 44.833 42.059 -0.098 0.000 1.325 394 L HN 0.293 nan 8.230 nan 0.000 0.418 395 P HA 0.205 nan 4.420 nan 0.000 0.276 395 P C 0.265 177.633 177.300 0.113 0.000 1.235 395 P CA 0.049 63.022 63.100 -0.212 0.000 0.772 395 P CB 1.161 32.739 31.700 -0.203 0.000 0.871 396 G N 1.322 110.340 108.800 0.364 0.000 3.941 396 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.222 396 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.222 396 G C 0.937 175.987 174.900 0.250 0.000 1.118 396 G CA 0.091 45.380 45.100 0.315 0.000 0.880 396 G HN 0.422 nan 8.290 nan 0.000 0.546 397 V N 0.592 120.659 119.914 0.254 0.000 2.490 397 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 397 V C 2.565 178.637 176.094 -0.035 0.000 1.061 397 V CA 2.567 64.850 62.300 -0.028 0.000 1.064 397 V CB -0.154 31.430 31.823 -0.398 0.000 0.670 397 V HN 0.504 nan 8.190 nan 0.000 0.461 398 C N 0.469 119.780 119.300 0.018 0.000 2.486 398 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 398 C C 2.988 177.967 174.990 -0.018 0.000 1.302 398 C CA 1.563 60.574 59.018 -0.012 0.000 1.720 398 C CB -1.137 26.634 27.740 0.051 0.000 2.030 398 C HN 0.765 nan 8.230 nan 0.000 0.490 399 T N -1.343 113.260 114.554 0.082 0.000 3.088 399 T HA -0.022 4.328 4.350 -0.000 0.000 0.259 399 T C 1.904 176.584 174.700 -0.032 0.000 1.122 399 T CA 0.755 62.891 62.100 0.060 0.000 1.095 399 T CB -0.572 68.355 68.868 0.098 0.000 0.930 399 T HN 0.678 nan 8.240 nan 0.000 0.508 400 R N 0.699 121.191 120.500 -0.013 0.000 2.094 400 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 400 R C 2.332 178.647 176.300 0.024 0.000 1.137 400 R CA 1.703 57.803 56.100 0.000 0.000 0.943 400 R CB -0.328 29.986 30.300 0.024 0.000 0.850 400 R HN 0.322 nan 8.270 nan 0.000 0.433 401 M N -0.245 119.368 119.600 0.020 0.000 2.077 401 M HA -0.050 4.429 4.480 -0.000 0.000 0.261 401 M C -0.631 175.803 176.300 0.223 0.000 1.070 401 M CA 1.481 56.858 55.300 0.127 0.000 1.125 401 M CB -1.370 31.312 32.600 0.137 0.000 1.339 401 M HN 0.076 nan 8.290 nan 0.000 0.409 402 P HA -0.120 nan 4.420 nan 0.000 0.215 402 P C 1.790 179.227 177.300 0.228 0.000 1.153 402 P CA 1.214 64.428 63.100 0.190 0.000 0.853 402 P CB -0.206 31.448 31.700 -0.077 0.000 0.788 403 L N -1.506 119.812 121.223 0.158 0.000 2.083 403 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 403 L C 2.391 179.442 176.870 0.302 0.000 1.083 403 L CA 1.143 56.105 54.840 0.204 0.000 0.752 403 L CB -0.762 41.267 42.059 -0.049 0.000 0.899 403 L HN 0.024 nan 8.230 nan 0.000 0.433 404 L N -1.641 119.725 121.223 0.238 0.000 2.131 404 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 404 L C 2.490 179.486 176.870 0.210 0.000 1.087 404 L CA 1.614 56.619 54.840 0.275 0.000 0.767 404 L CB -0.802 41.382 42.059 0.207 0.000 0.917 404 L HN 0.287 nan 8.230 nan 0.000 0.441 405 Y N 1.191 121.494 120.300 0.005 0.000 2.114 405 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 405 Y C 2.590 178.484 175.900 -0.009 0.000 1.143 405 Y CA 2.192 60.217 58.100 -0.124 0.000 1.135 405 Y CB 0.055 38.200 38.460 -0.525 0.000 0.980 405 Y HN 0.232 nan 8.280 nan 0.000 0.499 406 D N -0.845 119.712 120.400 0.262 0.000 2.083 406 D HA -0.228 4.412 4.640 -0.000 0.000 0.199 406 D C 1.925 178.157 176.300 -0.113 0.000 0.980 406 D CA 2.002 56.041 54.000 0.065 0.000 0.851 406 D CB -0.793 40.025 40.800 0.030 0.000 0.997 406 D HN 0.410 nan 8.370 nan 0.000 0.449 407 Y N 0.302 120.631 120.300 0.048 0.000 2.373 407 Y HA 0.112 4.662 4.550 0.000 0.000 0.293 407 Y C 2.338 178.072 175.900 -0.277 0.000 1.129 407 Y CA 1.040 59.122 58.100 -0.030 0.000 1.226 407 Y CB -0.375 38.173 38.460 0.147 0.000 1.000 407 Y HN 0.096 nan 8.280 nan 0.000 0.549 408 G N -0.988 107.807 108.800 -0.008 0.000 2.572 408 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 408 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 408 G C 1.408 176.193 174.900 -0.191 0.000 1.246 408 G CA 0.800 45.787 45.100 -0.188 0.000 0.835 408 G HN 0.391 nan 8.290 nan 0.000 0.551 409 Y N 1.184 121.335 120.300 -0.249 0.000 2.130 409 Y HA 0.149 4.699 4.550 -0.000 0.000 0.287 409 Y C 2.560 178.282 175.900 -0.297 0.000 1.124 409 Y CA 1.266 59.172 58.100 -0.323 0.000 1.118 409 Y CB -0.502 37.654 38.460 -0.508 0.000 0.994 409 Y HN 0.060 nan 8.280 nan 0.000 0.497 410 L N 0.117 120.923 121.223 -0.694 0.000 2.093 410 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 410 L C 2.287 178.888 176.870 -0.447 0.000 1.085 410 L CA 1.479 55.915 54.840 -0.673 0.000 0.755 410 L CB -0.414 41.441 42.059 -0.339 0.000 0.904 410 L HN 0.151 nan 8.230 nan 0.000 0.435 411 R N -0.407 119.877 120.500 -0.359 0.000 2.317 411 R HA 0.133 4.473 4.340 -0.000 0.000 0.208 411 R C 1.212 177.338 176.300 -0.290 0.000 0.914 411 R CA 0.582 56.508 56.100 -0.289 0.000 1.060 411 R CB 0.388 30.536 30.300 -0.254 0.000 1.015 411 R HN 0.447 nan 8.270 nan 0.000 0.498 412 G N 0.796 109.396 108.800 -0.333 0.000 2.176 412 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 412 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 412 G C 0.594 175.316 174.900 -0.296 0.000 0.986 412 G CA 0.087 45.020 45.100 -0.278 0.000 0.643 412 G HN 0.281 nan 8.290 nan 0.000 0.522 413 N N -0.250 118.167 118.700 -0.472 0.000 2.331 413 N HA 0.079 4.819 4.740 -0.000 0.000 0.180 413 N C 1.033 176.322 175.510 -0.368 0.000 1.019 413 N CA 0.740 53.383 53.050 -0.679 0.000 0.881 413 N CB 0.202 37.669 38.487 -1.699 0.000 0.972 413 N HN 0.491 nan 8.380 nan 0.000 0.435 414 L N 0.524 121.608 121.223 -0.233 0.000 2.331 414 L HA 0.187 4.527 4.340 -0.000 0.000 0.275 414 L C 1.805 178.660 176.870 -0.024 0.000 1.022 414 L CA -0.414 54.416 54.840 -0.016 0.000 0.812 414 L CB 1.845 43.944 42.059 0.066 0.000 1.257 414 L HN 0.032 nan 8.230 nan 0.000 0.435 415 T N -2.283 112.277 114.554 0.011 0.000 2.821 415 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 415 T C 0.691 175.403 174.700 0.021 0.000 1.046 415 T CA 0.888 62.991 62.100 0.004 0.000 1.139 415 T CB -0.058 68.817 68.868 0.010 0.000 0.871 415 T HN 0.652 nan 8.240 nan 0.000 0.454 416 S N -1.311 114.402 115.700 0.023 0.000 2.611 416 S HA 0.522 4.992 4.470 -0.000 0.000 0.268 416 S C 0.519 175.039 174.600 -0.134 0.000 1.156 416 S CA -0.965 57.234 58.200 -0.003 0.000 0.817 416 S CB 1.031 64.207 63.200 -0.039 0.000 1.122 416 S HN -0.093 nan 8.310 nan 0.000 0.466 417 M N 0.699 120.053 119.600 -0.409 0.000 2.296 417 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 417 M C 1.918 178.002 176.300 -0.359 0.000 1.064 417 M CA 1.570 56.475 55.300 -0.659 0.000 1.109 417 M CB -1.417 30.471 32.600 -1.187 0.000 1.396 417 M HN 0.771 nan 8.290 nan 0.000 0.430 418 M N -0.525 118.936 119.600 -0.231 0.000 2.175 418 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 418 M C 2.077 178.332 176.300 -0.076 0.000 1.063 418 M CA 1.442 56.668 55.300 -0.124 0.000 1.119 418 M CB -0.418 32.138 32.600 -0.074 0.000 1.377 418 M HN -0.006 nan 8.290 nan 0.000 0.415 419 K N 1.185 121.549 120.400 -0.061 0.000 2.097 419 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 419 K C 1.660 178.258 176.600 -0.003 0.000 1.050 419 K CA 1.201 57.481 56.287 -0.012 0.000 0.938 419 K CB -0.561 31.948 32.500 0.016 0.000 0.718 419 K HN 0.310 nan 8.250 nan 0.000 0.442 420 L N -0.130 121.067 121.223 -0.044 0.000 1.989 420 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 420 L C 1.926 178.788 176.870 -0.013 0.000 1.071 420 L CA 1.490 56.314 54.840 -0.027 0.000 0.749 420 L CB -0.365 41.626 42.059 -0.112 0.000 0.890 420 L HN 0.028 nan 8.230 nan 0.000 0.431 421 V N 0.082 119.966 119.914 -0.050 0.000 2.287 421 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 421 V C 2.525 178.623 176.094 0.008 0.000 1.053 421 V CA 2.191 64.482 62.300 -0.014 0.000 1.027 421 V CB -0.753 31.048 31.823 -0.035 0.000 0.646 421 V HN 0.587 nan 8.190 nan 0.000 0.447 422 E N 0.357 120.556 120.200 -0.002 0.000 2.065 422 E HA -0.276 4.074 4.350 -0.000 0.000 0.201 422 E C 2.098 178.707 176.600 0.014 0.000 1.016 422 E CA 2.573 58.974 56.400 0.002 0.000 0.818 422 E CB -0.184 29.516 29.700 -0.000 0.000 0.749 422 E HN 0.794 nan 8.360 nan 0.000 0.453 423 I N -2.259 118.332 120.570 0.034 0.000 3.030 423 I HA -0.061 4.109 4.170 -0.000 0.000 0.270 423 I C 1.858 178.010 176.117 0.059 0.000 1.211 423 I CA 0.482 61.815 61.300 0.054 0.000 1.479 423 I CB -0.080 37.974 38.000 0.089 0.000 1.105 423 I HN -0.015 nan 8.210 nan 0.000 0.447 424 Q N 0.588 120.423 119.800 0.058 0.000 2.376 424 Q HA 0.099 4.439 4.340 -0.000 0.000 0.206 424 Q C 1.802 177.840 176.000 0.062 0.000 0.921 424 Q CA 1.114 56.957 55.803 0.066 0.000 0.911 424 Q CB 0.826 29.610 28.738 0.076 0.000 1.032 424 Q HN 0.673 nan 8.270 nan 0.000 0.510 425 C N -1.562 117.770 119.300 0.054 0.000 2.726 425 C HA 0.161 4.621 4.460 -0.000 0.000 0.380 425 C C 2.532 177.556 174.990 0.056 0.000 1.691 425 C CA 0.222 59.274 59.018 0.057 0.000 2.388 425 C CB -0.197 27.579 27.740 0.060 0.000 2.227 425 C HN 0.333 nan 8.230 nan 0.000 0.647 426 T N 2.036 116.615 114.554 0.041 0.000 2.852 426 T HA -0.065 4.285 4.350 -0.000 0.000 0.256 426 T C 1.554 176.233 174.700 -0.035 0.000 1.038 426 T CA 1.427 63.546 62.100 0.032 0.000 1.141 426 T CB -0.380 68.501 68.868 0.023 0.000 0.869 426 T HN 0.334 nan 8.240 nan 0.000 0.439 427 N N 1.571 120.237 118.700 -0.057 0.000 2.120 427 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 427 N C -1.057 174.371 175.510 -0.135 0.000 1.024 427 N CA 1.101 54.076 53.050 -0.125 0.000 0.852 427 N CB -1.459 36.965 38.487 -0.105 0.000 1.003 427 N HN 0.309 nan 8.380 nan 0.000 0.424 428 P HA -0.090 nan 4.420 nan 0.000 0.216 428 P C 0.979 178.316 177.300 0.062 0.000 1.150 428 P CA 1.586 64.713 63.100 0.045 0.000 0.843 428 P CB -0.054 31.722 31.700 0.127 0.000 0.787 429 A N -0.256 122.596 122.820 0.054 0.000 1.898 429 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 429 A C 2.122 179.737 177.584 0.051 0.000 1.181 429 A CA 1.662 53.759 52.037 0.100 0.000 0.620 429 A CB -0.988 18.119 19.000 0.178 0.000 0.819 429 A HN 0.123 nan 8.150 nan 0.000 0.442 430 K N -0.820 119.526 120.400 -0.091 0.000 2.097 430 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 430 K C 1.774 178.063 176.600 -0.518 0.000 1.050 430 K CA 1.273 57.376 56.287 -0.307 0.000 0.938 430 K CB -0.289 31.925 32.500 -0.476 0.000 0.718 430 K HN 0.260 nan 8.250 nan 0.000 0.442 431 V N 0.117 119.724 119.914 -0.511 0.000 2.788 431 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 431 V C 0.520 176.229 176.094 -0.642 0.000 1.068 431 V CA 1.227 63.103 62.300 -0.707 0.000 1.090 431 V CB -0.087 31.226 31.823 -0.850 0.000 0.710 431 V HN 0.281 nan 8.190 nan 0.000 0.467 432 Y N -0.238 119.981 120.300 -0.135 0.000 2.681 432 Y HA 0.480 5.030 4.550 -0.000 0.000 0.267 432 Y C 1.550 177.406 175.900 -0.074 0.000 1.166 432 Y CA 0.191 58.248 58.100 -0.072 0.000 1.209 432 Y CB 0.572 39.031 38.460 -0.002 0.000 1.161 432 Y HN 0.264 nan 8.280 nan 0.000 0.534 433 G N 0.887 109.698 108.800 0.019 0.000 2.198 433 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 433 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 433 G C 0.518 175.456 174.900 0.063 0.000 1.025 433 G CA 0.616 45.739 45.100 0.039 0.000 0.769 433 G HN 0.494 nan 8.290 nan 0.000 0.507 434 M N -1.120 118.529 119.600 0.081 0.000 2.383 434 M HA 0.339 4.819 4.480 -0.000 0.000 0.247 434 M C 0.562 176.923 176.300 0.101 0.000 1.117 434 M CA -0.193 55.139 55.300 0.054 0.000 0.995 434 M CB 0.524 33.142 32.600 0.030 0.000 1.480 434 M HN 0.308 nan 8.290 nan 0.000 0.485 435 Y N 2.210 122.536 120.300 0.043 0.000 2.323 435 Y HA 0.348 4.898 4.550 -0.000 0.000 0.331 435 Y C -1.743 174.204 175.900 0.079 0.000 1.092 435 Y CA -1.919 56.228 58.100 0.078 0.000 1.150 435 Y CB 1.064 39.617 38.460 0.155 0.000 1.200 435 Y HN -0.010 nan 8.280 nan 0.000 0.472 436 P HA 0.021 nan 4.420 nan 0.000 0.261 436 P C 0.807 177.864 177.300 -0.406 0.000 1.268 436 P CA 0.384 62.840 63.100 -1.074 0.000 0.833 436 P CB 0.370 31.453 31.700 -1.027 0.000 1.231 437 Q N 0.512 120.186 119.800 -0.210 0.000 2.152 437 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 437 Q C 0.092 176.045 176.000 -0.078 0.000 0.985 437 Q CA 1.457 57.188 55.803 -0.120 0.000 0.863 437 Q CB 0.051 28.737 28.738 -0.087 0.000 0.904 437 Q HN 0.108 nan 8.270 nan 0.000 0.422 438 K N -2.761 117.615 120.400 -0.040 0.000 2.350 438 K HA 0.519 4.839 4.320 -0.000 0.000 0.241 438 K C -0.118 176.537 176.600 0.092 0.000 0.994 438 K CA 0.225 56.520 56.287 0.013 0.000 0.839 438 K CB 1.976 34.484 32.500 0.013 0.000 1.244 438 K HN 0.094 nan 8.250 nan 0.000 0.443 439 G N -0.175 108.680 108.800 0.092 0.000 2.232 439 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 439 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 439 G C 0.040 175.021 174.900 0.136 0.000 0.996 439 G CA 0.314 45.494 45.100 0.134 0.000 0.626 439 G HN 0.526 nan 8.290 nan 0.000 0.509 440 S N -1.207 114.564 115.700 0.119 0.000 2.851 440 S HA 0.792 5.262 4.470 -0.000 0.000 0.313 440 S C -0.704 173.929 174.600 0.054 0.000 1.163 440 S CA -0.541 57.723 58.200 0.107 0.000 0.850 440 S CB 1.580 64.881 63.200 0.169 0.000 1.245 440 S HN 0.543 nan 8.310 nan 0.000 0.558 441 I N 1.999 122.601 120.570 0.053 0.000 2.668 441 I HA 0.364 4.534 4.170 -0.000 0.000 0.276 441 I C -1.557 174.577 176.117 0.028 0.000 1.139 441 I CA 0.014 61.332 61.300 0.029 0.000 1.133 441 I CB 0.251 38.268 38.000 0.029 0.000 1.327 441 I HN 0.164 nan 8.210 nan 0.000 0.520 442 L N 6.049 127.273 121.223 0.002 0.000 2.342 442 L HA 0.543 4.883 4.340 -0.000 0.000 0.276 442 L C -2.550 174.306 176.870 -0.024 0.000 0.997 442 L CA -1.969 52.866 54.840 -0.008 0.000 0.838 442 L CB 1.426 43.466 42.059 -0.032 0.000 1.224 442 L HN 0.130 nan 8.230 nan 0.000 0.416 443 P HA 0.082 nan 4.420 nan 0.000 0.264 443 P C 0.965 178.251 177.300 -0.024 0.000 1.193 443 P CA 0.586 63.672 63.100 -0.023 0.000 0.763 443 P CB 0.956 32.646 31.700 -0.017 0.000 0.810 444 G N 1.505 110.291 108.800 -0.022 0.000 2.189 444 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 444 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 444 G C 0.652 175.531 174.900 -0.035 0.000 0.975 444 G CA 0.411 45.499 45.100 -0.020 0.000 0.644 444 G HN 0.445 nan 8.290 nan 0.000 0.537 445 V N -0.334 119.551 119.914 -0.049 0.000 3.103 445 V HA 0.278 4.398 4.120 -0.000 0.000 0.229 445 V C 1.592 177.637 176.094 -0.081 0.000 1.304 445 V CA 1.215 63.471 62.300 -0.074 0.000 1.298 445 V CB 0.560 32.323 31.823 -0.100 0.000 1.093 445 V HN 0.294 nan 8.190 nan 0.000 0.489 446 S N 1.760 117.418 115.700 -0.070 0.000 2.510 446 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 446 S C -0.351 174.221 174.600 -0.046 0.000 1.284 446 S CA -0.223 57.940 58.200 -0.061 0.000 1.059 446 S CB 0.213 63.389 63.200 -0.039 0.000 0.901 446 S HN 0.380 nan 8.310 nan 0.000 0.491 447 D N 2.460 122.833 120.400 -0.045 0.000 2.533 447 D HA 0.091 4.731 4.640 -0.000 0.000 0.236 447 D C 0.328 176.612 176.300 -0.026 0.000 1.137 447 D CA 0.271 54.251 54.000 -0.034 0.000 0.867 447 D CB 0.448 41.227 40.800 -0.035 0.000 1.170 447 D HN 0.595 nan 8.370 nan 0.000 0.474 448 A N 3.376 126.183 122.820 -0.022 0.000 3.052 448 A HA 0.048 4.368 4.320 -0.000 0.000 0.266 448 A C -0.335 177.239 177.584 -0.017 0.000 1.855 448 A CA -0.241 51.783 52.037 -0.022 0.000 1.473 448 A CB -0.313 18.674 19.000 -0.022 0.000 1.038 448 A HN 0.244 nan 8.150 nan 0.000 0.619 449 D N 1.355 121.746 120.400 -0.014 0.000 2.443 449 D HA 0.570 5.210 4.640 -0.000 0.000 0.221 449 D C -0.397 175.896 176.300 -0.011 0.000 1.097 449 D CA 0.408 54.401 54.000 -0.012 0.000 0.865 449 D CB 0.963 41.757 40.800 -0.010 0.000 1.034 449 D HN 0.389 nan 8.370 nan 0.000 0.511 450 L N 0.816 122.027 121.223 -0.019 0.000 2.434 450 L HA 0.622 4.962 4.340 -0.000 0.000 0.260 450 L C -0.654 176.187 176.870 -0.049 0.000 0.983 450 L CA -1.199 53.628 54.840 -0.022 0.000 0.820 450 L CB 2.416 44.458 42.059 -0.028 0.000 1.361 450 L HN -0.107 nan 8.230 nan 0.000 0.410 451 V N 2.808 122.687 119.914 -0.059 0.000 2.487 451 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 451 V C -0.281 175.718 176.094 -0.158 0.000 1.028 451 V CA -0.321 61.867 62.300 -0.186 0.000 0.860 451 V CB 2.075 33.700 31.823 -0.331 0.000 0.991 451 V HN 0.488 nan 8.190 nan 0.000 0.427 452 I N 4.115 124.567 120.570 -0.197 0.000 2.330 452 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 452 I C -0.364 175.600 176.117 -0.256 0.000 1.001 452 I CA -0.137 61.095 61.300 -0.113 0.000 1.193 452 I CB 1.112 39.061 38.000 -0.085 0.000 1.345 452 I HN 0.570 nan 8.210 nan 0.000 0.461 453 W N 4.604 125.851 121.300 -0.089 0.000 2.116 453 W HA 0.382 5.042 4.660 -0.000 0.000 0.374 453 W C -0.080 176.300 176.519 -0.232 0.000 1.445 453 W CA -0.005 57.247 57.345 -0.154 0.000 1.582 453 W CB 0.163 29.550 29.460 -0.122 0.000 1.263 453 W HN 0.220 nan 8.180 nan 0.000 0.683 454 Y N 1.322 121.710 120.300 0.146 0.000 2.307 454 Y HA 0.261 4.811 4.550 -0.000 0.000 0.324 454 Y C -1.607 174.314 175.900 0.035 0.000 1.238 454 Y CA -2.158 55.911 58.100 -0.053 0.000 1.280 454 Y CB -0.423 37.951 38.460 -0.143 0.000 1.248 454 Y HN -0.097 nan 8.280 nan 0.000 0.508 455 P HA 0.013 nan 4.420 nan 0.000 0.271 455 P C -0.245 177.162 177.300 0.178 0.000 1.216 455 P CA 0.135 63.317 63.100 0.137 0.000 0.776 455 P CB 0.917 32.715 31.700 0.164 0.000 0.881 456 D N 1.045 121.522 120.400 0.128 0.000 2.216 456 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 456 D C 0.386 176.747 176.300 0.102 0.000 0.960 456 D CA 1.434 55.524 54.000 0.150 0.000 0.861 456 D CB -0.058 40.844 40.800 0.170 0.000 0.985 456 D HN 0.405 nan 8.370 nan 0.000 0.493 457 D N -0.282 120.160 120.400 0.069 0.000 2.340 457 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 457 D C 0.141 176.476 176.300 0.058 0.000 1.081 457 D CA 0.068 54.098 54.000 0.050 0.000 0.842 457 D CB 0.496 41.312 40.800 0.026 0.000 0.934 457 D HN -0.147 nan 8.370 nan 0.000 0.511 458 S N 0.323 116.079 115.700 0.093 0.000 2.584 458 S HA 0.130 4.600 4.470 -0.000 0.000 0.273 458 S C 1.142 175.785 174.600 0.073 0.000 1.311 458 S CA -0.451 57.808 58.200 0.098 0.000 1.034 458 S CB 0.682 63.988 63.200 0.178 0.000 0.939 458 S HN -0.114 nan 8.310 nan 0.000 0.513 459 K N 2.223 122.644 120.400 0.035 0.000 2.393 459 K HA 0.151 4.471 4.320 -0.000 0.000 0.193 459 K C 0.461 177.044 176.600 -0.028 0.000 1.026 459 K CA 0.064 56.356 56.287 0.008 0.000 1.064 459 K CB -0.061 32.438 32.500 -0.001 0.000 0.833 459 K HN 0.496 nan 8.250 nan 0.000 0.521 460 K N 1.800 122.169 120.400 -0.051 0.000 2.355 460 K HA -0.024 4.296 4.320 -0.000 0.000 0.270 460 K C -0.407 176.012 176.600 -0.302 0.000 1.003 460 K CA 0.183 56.354 56.287 -0.193 0.000 0.957 460 K CB 0.492 32.836 32.500 -0.260 0.000 0.939 460 K HN -0.169 nan 8.250 nan 0.000 0.482 461 E N 2.297 122.283 120.200 -0.356 0.000 2.175 461 E HA 0.188 4.538 4.350 -0.000 0.000 0.278 461 E C -1.671 174.673 176.600 -0.427 0.000 0.969 461 E CA -0.343 55.894 56.400 -0.272 0.000 0.796 461 E CB 0.657 30.273 29.700 -0.140 0.000 1.104 461 E HN 0.346 nan 8.360 nan 0.000 0.395 462 Y N 3.824 124.111 120.300 -0.023 0.000 2.555 462 Y HA 0.259 4.810 4.550 0.000 0.000 0.326 462 Y C 0.683 176.539 175.900 -0.073 0.000 0.984 462 Y CA -0.864 57.224 58.100 -0.021 0.000 1.298 462 Y CB 1.029 39.475 38.460 -0.024 0.000 1.094 462 Y HN 0.528 nan 8.280 nan 0.000 0.500 463 N N 0.486 119.228 118.700 0.069 0.000 2.348 463 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 463 N C 1.750 177.260 175.510 0.000 0.000 1.019 463 N CA 1.665 54.724 53.050 0.015 0.000 0.880 463 N CB 0.018 38.509 38.487 0.006 0.000 0.965 463 N HN 0.611 nan 8.380 nan 0.000 0.437 464 S N -0.840 114.881 115.700 0.036 0.000 2.524 464 S HA 0.050 4.520 4.470 -0.000 0.000 0.216 464 S C 0.765 175.331 174.600 -0.057 0.000 0.987 464 S CA -0.191 58.012 58.200 0.005 0.000 0.909 464 S CB 0.270 63.500 63.200 0.050 0.000 0.781 464 S HN 0.098 nan 8.310 nan 0.000 0.521 465 K N 4.095 124.380 120.400 -0.192 0.000 2.349 465 K HA 0.244 4.564 4.320 -0.000 0.000 0.289 465 K C -2.519 173.937 176.600 -0.241 0.000 1.064 465 K CA -1.893 54.115 56.287 -0.466 0.000 0.947 465 K CB 0.472 32.423 32.500 -0.916 0.000 1.007 465 K HN 0.203 nan 8.250 nan 0.000 0.478 466 P HA 0.091 nan 4.420 nan 0.000 0.275 466 P C -0.605 176.622 177.300 -0.121 0.000 1.227 466 P CA -0.197 62.777 63.100 -0.209 0.000 0.781 466 P CB 1.289 32.753 31.700 -0.393 0.000 0.906 467 K N 1.044 121.392 120.400 -0.086 0.000 2.211 467 K HA 0.163 4.483 4.320 -0.000 0.000 0.201 467 K C 0.608 177.202 176.600 -0.010 0.000 1.052 467 K CA 0.673 56.939 56.287 -0.035 0.000 0.973 467 K CB 0.055 32.539 32.500 -0.027 0.000 0.766 467 K HN 0.412 nan 8.250 nan 0.000 0.466 468 L N 0.548 121.749 121.223 -0.036 0.000 2.333 468 L HA 0.443 4.783 4.340 -0.000 0.000 0.263 468 L C -0.443 176.400 176.870 -0.045 0.000 1.014 468 L CA -1.028 53.810 54.840 -0.003 0.000 0.820 468 L CB 2.038 44.100 42.059 0.006 0.000 1.352 468 L HN -0.113 nan 8.230 nan 0.000 0.421 469 I N 1.337 121.923 120.570 0.027 0.000 2.416 469 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 469 I C 0.191 176.320 176.117 0.020 0.000 1.051 469 I CA 0.311 61.624 61.300 0.021 0.000 1.375 469 I CB 1.215 39.316 38.000 0.168 0.000 1.407 469 I HN 0.704 nan 8.210 nan 0.000 0.516 470 T N 0.790 115.320 114.554 -0.039 0.000 2.901 470 T HA 0.276 4.626 4.350 -0.000 0.000 0.293 470 T C 0.476 175.167 174.700 -0.016 0.000 1.084 470 T CA -0.870 61.222 62.100 -0.014 0.000 1.008 470 T CB 1.645 70.485 68.868 -0.046 0.000 1.170 470 T HN 0.456 nan 8.240 nan 0.000 0.509 471 N N 0.489 119.206 118.700 0.027 0.000 2.166 471 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 471 N C 1.718 177.204 175.510 -0.040 0.000 1.019 471 N CA 1.486 54.563 53.050 0.045 0.000 0.856 471 N CB -0.255 38.321 38.487 0.147 0.000 0.993 471 N HN 0.720 nan 8.380 nan 0.000 0.426 472 K N -0.259 120.121 120.400 -0.032 0.000 2.097 472 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 472 K C 1.774 178.320 176.600 -0.089 0.000 1.049 472 K CA 0.868 57.127 56.287 -0.046 0.000 0.933 472 K CB -0.242 32.236 32.500 -0.035 0.000 0.717 472 K HN 0.171 nan 8.250 nan 0.000 0.442 473 L N 0.914 122.058 121.223 -0.132 0.000 2.265 473 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 473 L C 1.831 178.626 176.870 -0.124 0.000 1.117 473 L CA 1.389 56.120 54.840 -0.181 0.000 0.782 473 L CB -0.163 41.678 42.059 -0.362 0.000 0.914 473 L HN 0.261 nan 8.230 nan 0.000 0.441 474 M N -1.025 118.449 119.600 -0.211 0.000 2.394 474 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 474 M C 0.652 176.774 176.300 -0.297 0.000 1.073 474 M CA 0.575 55.673 55.300 -0.336 0.000 1.111 474 M CB -0.661 31.399 32.600 -0.900 0.000 1.401 474 M HN 0.212 nan 8.290 nan 0.000 0.448 475 E N 1.188 121.268 120.200 -0.201 0.000 2.586 475 E HA -0.217 4.133 4.350 -0.000 0.000 0.259 475 E C 0.076 176.671 176.600 -0.010 0.000 1.107 475 E CA 0.827 57.178 56.400 -0.081 0.000 0.754 475 E CB -2.419 27.236 29.700 -0.076 0.000 1.335 475 E HN 0.808 nan 8.360 nan 0.000 0.411 476 H N -2.328 116.734 119.070 -0.014 0.000 2.810 476 H HA 0.515 5.071 4.556 0.000 0.000 0.316 476 H C 0.753 176.033 175.328 -0.079 0.000 1.426 476 H CA -0.842 55.196 56.048 -0.016 0.000 1.413 476 H CB 0.899 30.677 29.762 0.026 0.000 1.874 476 H HN -0.123 nan 8.280 nan 0.000 0.737 477 N N -0.578 118.077 118.700 -0.075 0.000 2.336 477 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 477 N C -0.413 174.947 175.510 -0.250 0.000 1.113 477 N CA -0.175 52.698 53.050 -0.295 0.000 0.858 477 N CB 0.004 38.061 38.487 -0.716 0.000 0.970 477 N HN 0.459 nan 8.380 nan 0.000 0.471 478 C N 0.858 119.858 119.300 -0.499 0.000 2.595 478 C HA 0.160 4.620 4.460 -0.000 0.000 0.384 478 C C 1.242 176.126 174.990 -0.176 0.000 1.289 478 C CA -0.431 58.297 59.018 -0.483 0.000 2.372 478 C CB 0.270 27.492 27.740 -0.864 0.000 2.593 478 C HN 0.593 nan 8.230 nan 0.000 0.639 479 D N 0.708 121.152 120.400 0.074 0.000 2.340 479 D HA 0.141 4.781 4.640 -0.000 0.000 0.217 479 D C -0.274 176.294 176.300 0.447 0.000 1.081 479 D CA 0.240 54.398 54.000 0.262 0.000 0.842 479 D CB -0.270 40.727 40.800 0.328 0.000 0.934 479 D HN 0.746 nan 8.370 nan 0.000 0.511 480 Y N -2.385 118.031 120.300 0.193 0.000 2.624 480 Y HA 0.605 5.155 4.550 -0.000 0.000 0.334 480 Y C -1.461 174.547 175.900 0.181 0.000 1.155 480 Y CA -1.303 56.926 58.100 0.214 0.000 1.046 480 Y CB 1.308 39.898 38.460 0.216 0.000 1.316 480 Y HN -0.160 nan 8.280 nan 0.000 0.457 481 T N 3.049 117.653 114.554 0.084 0.000 2.886 481 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 481 T C -2.300 172.444 174.700 0.073 0.000 1.012 481 T CA -2.295 59.793 62.100 -0.020 0.000 0.982 481 T CB 1.715 70.680 68.868 0.163 0.000 1.018 481 T HN 0.590 nan 8.240 nan 0.000 0.451 482 P HA 0.029 nan 4.420 nan 0.000 0.222 482 P C 0.757 177.938 177.300 -0.198 0.000 1.147 482 P CA 0.962 63.965 63.100 -0.163 0.000 0.790 482 P CB -0.095 31.345 31.700 -0.434 0.000 0.780 483 F N -0.336 119.715 119.950 0.168 0.000 2.664 483 F HA 0.218 4.745 4.527 0.000 0.000 0.301 483 F C 1.066 176.940 175.800 0.124 0.000 1.126 483 F CA -0.754 57.326 58.000 0.133 0.000 1.373 483 F CB -0.637 38.434 39.000 0.118 0.000 1.042 483 F HN -0.149 nan 8.300 nan 0.000 0.535 484 E N 0.894 121.231 120.200 0.229 0.000 2.558 484 E HA 0.258 4.608 4.350 -0.000 0.000 0.255 484 E C 1.275 177.961 176.600 0.143 0.000 0.968 484 E CA 1.147 57.651 56.400 0.175 0.000 0.939 484 E CB 0.187 29.986 29.700 0.166 0.000 0.921 484 E HN 0.480 nan 8.360 nan 0.000 0.477 485 G N 3.616 112.485 108.800 0.115 0.000 2.195 485 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 485 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 485 G C 0.489 175.447 174.900 0.097 0.000 0.984 485 G CA 0.136 45.287 45.100 0.086 0.000 0.633 485 G HN 0.815 nan 8.290 nan 0.000 0.525 486 I N -0.958 119.697 120.570 0.142 0.000 2.581 486 I HA 0.663 4.833 4.170 -0.000 0.000 0.288 486 I C 0.305 176.517 176.117 0.159 0.000 1.047 486 I CA -0.843 60.557 61.300 0.165 0.000 1.374 486 I CB 0.792 38.931 38.000 0.232 0.000 1.423 486 I HN 0.096 nan 8.210 nan 0.000 0.549 487 E N 4.338 124.629 120.200 0.152 0.000 2.376 487 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 487 E C -0.882 175.809 176.600 0.150 0.000 1.009 487 E CA -0.101 56.369 56.400 0.116 0.000 0.902 487 E CB 1.472 31.218 29.700 0.076 0.000 0.972 487 E HN 0.456 nan 8.360 nan 0.000 0.439 488 I N 3.066 123.713 120.570 0.129 0.000 2.466 488 I HA 0.077 4.247 4.170 -0.000 0.000 0.289 488 I C 0.446 176.646 176.117 0.137 0.000 1.026 488 I CA -0.205 61.201 61.300 0.176 0.000 1.078 488 I CB 1.340 39.515 38.000 0.292 0.000 1.249 488 I HN 0.356 nan 8.210 nan 0.000 0.429 489 K N 4.079 124.549 120.400 0.118 0.000 2.379 489 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 489 K C 0.143 176.855 176.600 0.186 0.000 1.031 489 K CA 0.197 56.547 56.287 0.106 0.000 1.037 489 K CB 0.152 32.676 32.500 0.041 0.000 0.824 489 K HN 0.530 nan 8.250 nan 0.000 0.516 490 N N -0.807 118.049 118.700 0.260 0.000 2.710 490 N HA 0.171 4.911 4.740 -0.000 0.000 0.257 490 N C -2.120 173.706 175.510 0.526 0.000 1.327 490 N CA -0.484 52.748 53.050 0.302 0.000 0.861 490 N CB 1.789 40.306 38.487 0.051 0.000 1.532 490 N HN -0.026 nan 8.380 nan 0.000 0.499 491 W N 1.972 123.497 121.300 0.375 0.000 3.107 491 W HA 0.437 5.096 4.660 -0.000 0.000 0.331 491 W C -2.733 173.830 176.519 0.073 0.000 1.204 491 W CA -1.500 56.010 57.345 0.275 0.000 1.184 491 W CB 1.737 31.317 29.460 0.199 0.000 1.421 491 W HN 0.334 nan 8.180 nan 0.000 0.544 492 P HA -0.020 nan 4.420 nan 0.000 0.262 492 P C 0.460 177.693 177.300 -0.111 0.000 1.182 492 P CA 0.868 63.535 63.100 -0.721 0.000 0.761 492 P CB 0.541 31.804 31.700 -0.730 0.000 0.795 493 R N 2.689 122.944 120.500 -0.410 0.000 2.146 493 R HA 0.092 4.432 4.340 -0.000 0.000 0.206 493 R C -0.235 175.791 176.300 -0.457 0.000 1.049 493 R CA 0.814 56.543 56.100 -0.620 0.000 1.029 493 R CB 0.285 29.923 30.300 -1.104 0.000 0.949 493 R HN 0.421 nan 8.270 nan 0.000 0.471 494 Y N -0.472 119.664 120.300 -0.274 0.000 2.421 494 Y HA 0.324 4.874 4.550 -0.000 0.000 0.339 494 Y C -0.885 174.939 175.900 -0.128 0.000 0.996 494 Y CA -0.809 57.199 58.100 -0.153 0.000 1.046 494 Y CB 2.578 40.945 38.460 -0.155 0.000 1.226 494 Y HN -0.190 nan 8.280 nan 0.000 0.445 495 T N 4.901 119.530 114.554 0.124 0.000 2.791 495 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 495 T C -0.450 174.291 174.700 0.068 0.000 0.999 495 T CA -0.438 61.683 62.100 0.035 0.000 0.952 495 T CB 0.418 69.279 68.868 -0.013 0.000 0.938 495 T HN 0.340 nan 8.240 nan 0.000 0.444 496 I N 3.244 123.830 120.570 0.027 0.000 2.339 496 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 496 I C -0.485 175.639 176.117 0.012 0.000 0.994 496 I CA -0.836 60.481 61.300 0.028 0.000 1.191 496 I CB 1.543 39.546 38.000 0.005 0.000 1.343 496 I HN 0.301 nan 8.210 nan 0.000 0.458 497 V N 6.549 126.477 119.914 0.023 0.000 2.378 497 V HA 0.294 4.414 4.120 -0.000 0.000 0.288 497 V C 0.192 176.292 176.094 0.010 0.000 1.016 497 V CA -1.082 61.227 62.300 0.015 0.000 0.840 497 V CB 1.219 33.059 31.823 0.029 0.000 0.994 497 V HN 0.751 nan 8.190 nan 0.000 0.431 498 K N 3.973 124.372 120.400 -0.001 0.000 3.278 498 K HA -0.257 4.063 4.320 -0.000 0.000 0.270 498 K C 1.145 177.745 176.600 -0.001 0.000 0.955 498 K CA 0.653 56.937 56.287 -0.005 0.000 0.723 498 K CB -1.424 31.071 32.500 -0.008 0.000 1.382 498 K HN 1.561 nan 8.250 nan 0.000 0.461 499 G N -0.376 108.423 108.800 -0.002 0.000 2.179 499 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 499 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 499 G C -0.139 174.766 174.900 0.009 0.000 0.977 499 G CA 0.801 45.901 45.100 0.001 0.000 0.641 499 G HN 0.357 nan 8.290 nan 0.000 0.533 500 K N 0.068 120.479 120.400 0.017 0.000 2.270 500 K HA 0.610 4.930 4.320 -0.000 0.000 0.255 500 K C 0.044 176.673 176.600 0.049 0.000 0.936 500 K CA -1.046 55.259 56.287 0.029 0.000 0.809 500 K CB 2.130 34.646 32.500 0.026 0.000 1.131 500 K HN 0.168 nan 8.250 nan 0.000 0.427 501 I N 3.150 123.759 120.570 0.065 0.000 2.494 501 I HA -0.073 4.097 4.170 -0.000 0.000 0.289 501 I C 1.012 177.187 176.117 0.096 0.000 1.106 501 I CA -0.046 61.314 61.300 0.100 0.000 1.369 501 I CB 0.439 38.521 38.000 0.136 0.000 1.410 501 I HN 0.426 nan 8.210 nan 0.000 0.523 502 V N 6.566 126.551 119.914 0.118 0.000 3.565 502 V HA 0.036 4.156 4.120 -0.000 0.000 0.260 502 V C -0.184 176.038 176.094 0.214 0.000 1.231 502 V CA 0.193 62.587 62.300 0.155 0.000 1.100 502 V CB -0.496 31.427 31.823 0.167 0.000 0.807 502 V HN 0.637 nan 8.190 nan 0.000 0.454 503 Y N 1.101 121.407 120.300 0.009 0.000 2.396 503 Y HA 0.586 5.136 4.550 -0.000 0.000 0.332 503 Y C -0.607 175.228 175.900 -0.110 0.000 1.034 503 Y CA -1.332 56.747 58.100 -0.035 0.000 1.057 503 Y CB 1.466 39.901 38.460 -0.043 0.000 1.220 503 Y HN -0.035 nan 8.280 nan 0.000 0.440 504 K N 5.379 125.445 120.400 -0.556 0.000 2.613 504 K HA 0.305 4.625 4.320 -0.000 0.000 0.248 504 K C -0.878 175.305 176.600 -0.695 0.000 0.959 504 K CA -0.361 55.526 56.287 -0.666 0.000 0.855 504 K CB 0.963 33.198 32.500 -0.442 0.000 1.143 504 K HN 0.889 nan 8.250 nan 0.000 0.437 505 E N 2.458 122.257 120.200 -0.668 0.000 2.297 505 E HA -0.275 4.075 4.350 -0.000 0.000 0.228 505 E C 0.526 176.938 176.600 -0.313 0.000 1.213 505 E CA 0.974 57.168 56.400 -0.344 0.000 0.712 505 E CB -1.313 28.246 29.700 -0.235 0.000 1.202 505 E HN 1.168 nan 8.360 nan 0.000 0.376 506 G N -0.697 107.801 108.800 -0.504 0.000 2.213 506 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.236 506 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.236 506 G C -0.078 174.651 174.900 -0.286 0.000 0.991 506 G CA 0.288 45.218 45.100 -0.284 0.000 0.629 506 G HN 0.256 nan 8.290 nan 0.000 0.517 507 E N 0.691 120.622 120.200 -0.448 0.000 2.166 507 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 507 E C 0.081 176.597 176.600 -0.139 0.000 0.941 507 E CA -0.795 55.481 56.400 -0.206 0.000 0.784 507 E CB 1.850 31.462 29.700 -0.147 0.000 1.115 507 E HN 0.229 nan 8.360 nan 0.000 0.399 508 I N 3.438 124.061 120.570 0.089 0.000 2.395 508 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 508 I C 0.319 176.516 176.117 0.132 0.000 1.023 508 I CA -0.412 60.999 61.300 0.186 0.000 1.350 508 I CB 0.472 38.559 38.000 0.145 0.000 1.409 508 I HN 0.334 nan 8.210 nan 0.000 0.507 509 L N 7.218 128.530 121.223 0.148 0.000 2.314 509 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 509 L C 1.455 178.417 176.870 0.153 0.000 1.068 509 L CA -0.357 54.552 54.840 0.114 0.000 0.894 509 L CB 0.540 42.640 42.059 0.069 0.000 1.275 509 L HN 0.635 nan 8.230 nan 0.000 0.432 510 K N 2.208 122.714 120.400 0.176 0.000 2.147 510 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 510 K C 1.900 178.508 176.600 0.014 0.000 1.049 510 K CA 1.454 57.834 56.287 0.156 0.000 0.936 510 K CB 0.337 32.945 32.500 0.180 0.000 0.722 510 K HN 0.682 nan 8.250 nan 0.000 0.446 511 E N 0.380 120.597 120.200 0.028 0.000 2.265 511 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 511 E C 0.593 177.189 176.600 -0.007 0.000 0.996 511 E CA 1.094 57.496 56.400 0.003 0.000 0.832 511 E CB -0.283 29.425 29.700 0.013 0.000 0.756 511 E HN 0.283 nan 8.360 nan 0.000 0.491 512 N N 1.002 119.707 118.700 0.009 0.000 2.270 512 N HA 0.146 4.886 4.740 -0.000 0.000 0.198 512 N C -0.241 175.261 175.510 -0.015 0.000 1.117 512 N CA 0.566 53.622 53.050 0.010 0.000 0.845 512 N CB 0.671 39.182 38.487 0.040 0.000 0.980 512 N HN 0.221 nan 8.380 nan 0.000 0.486 513 A N 0.733 123.503 122.820 -0.083 0.000 2.396 513 A HA 0.207 4.527 4.320 -0.000 0.000 0.279 513 A C 0.171 177.664 177.584 -0.151 0.000 1.165 513 A CA 0.145 52.062 52.037 -0.199 0.000 0.824 513 A CB 0.120 18.748 19.000 -0.620 0.000 1.100 513 A HN 0.014 nan 8.150 nan 0.000 0.516 514 D N 1.969 122.317 120.400 -0.086 0.000 2.822 514 D HA 0.202 4.842 4.640 -0.000 0.000 0.327 514 D C 0.703 176.993 176.300 -0.018 0.000 1.577 514 D CA 0.467 54.437 54.000 -0.049 0.000 0.785 514 D CB -0.023 40.761 40.800 -0.027 0.000 1.199 514 D HN 0.687 nan 8.370 nan 0.000 0.443 515 G N 0.985 109.778 108.800 -0.013 0.000 2.491 515 G HA2 0.333 4.293 3.960 -0.000 0.000 0.238 515 G HA3 0.333 4.293 3.960 -0.000 0.000 0.238 515 G C -0.005 174.944 174.900 0.082 0.000 1.277 515 G CA 0.061 45.186 45.100 0.040 0.000 0.851 515 G HN 0.112 nan 8.290 nan 0.000 0.573 516 K N -0.209 120.248 120.400 0.094 0.000 2.480 516 K HA 0.255 4.575 4.320 -0.000 0.000 0.258 516 K C -1.246 175.391 176.600 0.062 0.000 0.990 516 K CA -0.961 55.394 56.287 0.113 0.000 0.857 516 K CB 2.202 34.725 32.500 0.039 0.000 1.384 516 K HN 0.515 nan 8.250 nan 0.000 0.446 517 Y N 1.757 121.999 120.300 -0.098 0.000 2.610 517 Y HA 0.142 4.692 4.550 0.000 0.000 0.332 517 Y C -0.792 174.906 175.900 -0.337 0.000 1.201 517 Y CA -0.161 57.622 58.100 -0.529 0.000 1.465 517 Y CB 0.378 38.638 38.460 -0.333 0.000 1.283 517 Y HN 0.318 nan 8.280 nan 0.000 0.563 518 L N 7.385 127.835 121.223 -1.289 0.000 2.294 518 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 518 L C -0.879 175.342 176.870 -1.080 0.000 1.015 518 L CA -0.698 53.616 54.840 -0.878 0.000 0.831 518 L CB 0.726 42.462 42.059 -0.540 0.000 1.217 518 L HN 0.604 nan 8.230 nan 0.000 0.420 519 K N 5.253 125.258 120.400 -0.658 0.000 2.322 519 K HA 0.411 4.731 4.320 -0.000 0.000 0.283 519 K C -0.406 176.041 176.600 -0.255 0.000 1.042 519 K CA -0.211 55.849 56.287 -0.378 0.000 0.958 519 K CB 0.886 33.261 32.500 -0.207 0.000 0.984 519 K HN 0.549 nan 8.250 nan 0.000 0.473 520 R N 0.706 121.104 120.500 -0.169 0.000 2.787 520 R HA 0.417 4.757 4.340 -0.000 0.000 0.271 520 R C 0.321 176.653 176.300 0.054 0.000 0.993 520 R CA -0.905 55.150 56.100 -0.074 0.000 0.993 520 R CB 1.544 31.799 30.300 -0.075 0.000 1.155 520 R HN 0.711 nan 8.270 nan 0.000 0.486 521 G N 0.665 109.518 108.800 0.088 0.000 2.537 521 G HA2 0.250 4.210 3.960 -0.000 0.000 0.297 521 G HA3 0.250 4.210 3.960 -0.000 0.000 0.297 521 G C -0.683 174.276 174.900 0.099 0.000 1.310 521 G CA -0.621 44.591 45.100 0.188 0.000 1.027 521 G HN 0.210 nan 8.290 nan 0.000 0.505 522 K N 0.485 120.895 120.400 0.017 0.000 2.298 522 K HA 0.242 4.562 4.320 -0.000 0.000 0.280 522 K C 0.297 176.880 176.600 -0.030 0.000 1.032 522 K CA -0.145 56.081 56.287 -0.102 0.000 0.958 522 K CB 1.485 33.896 32.500 -0.149 0.000 0.978 522 K HN 0.327 nan 8.250 nan 0.000 0.472 523 S N 2.033 117.680 115.700 -0.088 0.000 2.549 523 S HA 0.103 4.573 4.470 -0.000 0.000 0.279 523 S C 1.165 175.696 174.600 -0.115 0.000 1.321 523 S CA -0.642 57.460 58.200 -0.163 0.000 1.054 523 S CB 0.070 63.093 63.200 -0.295 0.000 0.899 523 S HN 0.446 nan 8.310 nan 0.000 0.497 524 F N 3.543 123.467 119.950 -0.043 0.000 2.502 524 F HA 0.184 4.711 4.527 -0.000 0.000 0.298 524 F C 1.596 177.370 175.800 -0.043 0.000 1.111 524 F CA 0.553 58.534 58.000 -0.032 0.000 1.445 524 F CB -0.520 38.470 39.000 -0.017 0.000 1.081 524 F HN 0.483 nan 8.300 nan 0.000 0.558 525 M N -0.481 118.787 119.600 -0.552 0.000 2.506 525 M HA 0.005 4.485 4.480 -0.000 0.000 0.260 525 M C 0.717 176.977 176.300 -0.068 0.000 1.104 525 M CA 0.513 55.602 55.300 -0.352 0.000 1.112 525 M CB -0.223 31.938 32.600 -0.732 0.000 1.401 525 M HN 0.284 nan 8.290 nan 0.000 0.473 526 C N 0.847 120.096 119.300 -0.085 0.000 2.778 526 C HA 0.164 4.624 4.460 -0.000 0.000 0.294 526 C C 1.353 176.352 174.990 0.015 0.000 1.331 526 C CA -0.663 58.361 59.018 0.010 0.000 1.741 526 C CB -1.729 25.996 27.740 -0.025 0.000 2.106 526 C HN 0.455 nan 8.230 nan 0.000 0.603 527 T N 0.732 115.300 114.554 0.023 0.000 2.918 527 T HA 0.303 4.653 4.350 -0.000 0.000 0.302 527 T C -2.373 172.332 174.700 0.008 0.000 1.045 527 T CA -0.943 61.172 62.100 0.027 0.000 1.114 527 T CB 0.636 69.531 68.868 0.046 0.000 0.965 527 T HN 0.160 nan 8.240 nan 0.000 0.540 528 P HA 0.241 nan 4.420 nan 0.000 0.275 528 P C 0.615 177.867 177.300 -0.079 0.000 1.228 528 P CA -0.652 62.411 63.100 -0.062 0.000 0.786 528 P CB 0.878 32.540 31.700 -0.064 0.000 0.927 529 K N 1.555 121.874 120.400 -0.134 0.000 2.209 529 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 529 K C 0.264 176.777 176.600 -0.144 0.000 1.048 529 K CA 0.622 56.830 56.287 -0.132 0.000 0.940 529 K CB -0.670 31.731 32.500 -0.165 0.000 0.729 529 K HN 0.522 nan 8.250 nan 0.000 0.451 530 N N 1.083 119.653 118.700 -0.217 0.000 2.758 530 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 530 N C -0.605 174.756 175.510 -0.248 0.000 1.076 530 N CA 0.745 53.690 53.050 -0.175 0.000 0.696 530 N CB -1.121 37.369 38.487 0.004 0.000 0.979 530 N HN 0.389 nan 8.380 nan 0.000 0.550 531 E N -0.560 119.322 120.200 -0.529 0.000 2.222 531 E HA 0.595 4.945 4.350 -0.000 0.000 0.267 531 E C -1.141 175.111 176.600 -0.580 0.000 0.884 531 E CA -0.545 55.644 56.400 -0.352 0.000 0.764 531 E CB 1.189 30.765 29.700 -0.207 0.000 1.169 531 E HN 0.197 nan 8.360 nan 0.000 0.413 532 W N 2.722 124.025 121.300 0.005 0.000 2.962 532 W HA 0.346 5.006 4.660 0.000 0.000 0.341 532 W C 0.448 176.994 176.519 0.045 0.000 1.155 532 W CA -0.769 56.596 57.345 0.033 0.000 1.165 532 W CB 1.170 30.643 29.460 0.022 0.000 1.435 532 W HN 0.274 nan 8.180 nan 0.000 0.546 533 V N 0.505 120.620 119.914 0.335 0.000 2.535 533 V HA -0.038 4.082 4.120 -0.000 0.000 0.246 533 V C 0.914 177.124 176.094 0.193 0.000 1.045 533 V CA 1.911 64.335 62.300 0.207 0.000 1.058 533 V CB -0.702 31.223 31.823 0.170 0.000 0.689 533 V HN 0.700 nan 8.190 nan 0.000 0.461 534 T N -2.060 112.641 114.554 0.244 0.000 2.807 534 T HA 0.319 4.669 4.350 -0.000 0.000 0.277 534 T C 0.858 175.641 174.700 0.139 0.000 1.006 534 T CA 0.032 62.234 62.100 0.171 0.000 1.006 534 T CB 1.768 70.732 68.868 0.160 0.000 1.274 534 T HN 0.408 nan 8.240 nan 0.000 0.569 535 E N -0.849 119.399 120.200 0.081 0.000 2.418 535 E HA -0.021 4.329 4.350 -0.000 0.000 0.197 535 E C 0.177 176.735 176.600 -0.070 0.000 1.026 535 E CA -0.448 55.953 56.400 0.001 0.000 0.862 535 E CB -0.127 29.575 29.700 0.003 0.000 0.799 535 E HN 0.636 nan 8.360 nan 0.000 0.518 536 W N 2.667 123.863 121.300 -0.174 0.000 2.223 536 W HA 0.076 4.736 4.660 -0.000 0.000 0.334 536 W C -0.245 175.953 176.519 -0.535 0.000 1.334 536 W CA -0.051 57.142 57.345 -0.254 0.000 1.246 536 W CB 0.564 29.925 29.460 -0.165 0.000 1.184 536 W HN -0.164 nan 8.180 nan 0.000 0.563 537 R N 5.865 125.401 120.500 -1.607 0.000 2.744 537 R HA 0.390 4.730 4.340 -0.000 0.000 0.279 537 R C -2.518 172.633 176.300 -1.914 0.000 0.977 537 R CA -2.394 52.559 56.100 -1.912 0.000 0.906 537 R CB 0.964 30.606 30.300 -1.097 0.000 1.197 537 R HN 0.292 nan 8.270 nan 0.000 0.463 538 P HA 0.099 nan 4.420 nan 0.000 0.268 538 P C 0.555 177.542 177.300 -0.521 0.000 1.205 538 P CA -0.136 62.538 63.100 -0.710 0.000 0.771 538 P CB 0.785 32.026 31.700 -0.764 0.000 0.858 539 K N 2.621 122.971 120.400 -0.083 0.000 2.173 539 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 539 K C 1.286 177.862 176.600 -0.040 0.000 1.046 539 K CA 1.620 57.893 56.287 -0.023 0.000 0.929 539 K CB -0.516 32.061 32.500 0.128 0.000 0.720 539 K HN 0.611 nan 8.250 nan 0.000 0.453 540 Y N -0.155 120.139 120.300 -0.010 0.000 2.542 540 Y HA 0.234 4.784 4.550 -0.000 0.000 0.326 540 Y C -0.221 175.643 175.900 -0.060 0.000 1.218 540 Y CA -0.537 57.546 58.100 -0.028 0.000 1.277 540 Y CB -0.420 38.024 38.460 -0.027 0.000 1.064 540 Y HN -0.056 nan 8.280 nan 0.000 0.499 541 E N 0.000 120.065 120.200 -0.225 0.000 2.725 541 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 541 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 541 E CB 0.000 29.528 29.700 -0.287 0.000 0.812 541 E HN 0.000 nan 8.360 nan 0.000 0.440