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 2xlu_1_D DATA FIRST_RESID 6 DATA SEQUENCE MATRIAILGA GPSGMAQLRA FQSAQEKGAE IPELVCFEKQ ADWGGQWNYT DATA SEQUENCE WRTGLDENGE PVHSSMYRYL WSNGPKECLE FADYTFDEHF GKPIASYPPR DATA SEQUENCE EVLWDYIKGR VEKAGVRKYI RFNTAVRHVE FNEDSQTFTV TVQDHTTDTI DATA SEQUENCE YSAAFDYVVC CTGHFSTPYV PEFEGFEKFG GRILHAHDFR DALEFKDKTV DATA SEQUENCE LLVGSSYSAE DIGSQCYKYG AKKLISCYRT APMGYKWPEN WDERPNLVRV DATA SEQUENCE DTENAYFADG SSEKVDAIIL CTGYIHHFPF LNDDLRLVTN NRLWPLNLYK DATA SEQUENCE GVVWEDNPKF FYIGMQDQWY SFNMFDAQAW YARDVIMGRL PLPSKEEMKA DATA SEQUENCE DSMAWREKEL TLVTAEEMYT YQGDYIQNLI DMTDYPSFDI PATNKTFLEW DATA SEQUENCE KHHKKENIMT FRDHSYRSLM TGTMAPKHHT PWIDALDDSL EAYLSD 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.289 176.300 -0.019 0.000 1.140 6 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 6 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 7 A N 0.326 123.148 122.820 0.002 0.000 2.015 7 A HA 0.037 4.357 4.320 0.000 0.000 0.219 7 A C 0.956 178.551 177.584 0.018 0.000 1.163 7 A CA 1.888 53.930 52.037 0.007 0.000 0.646 7 A CB -0.678 18.333 19.000 0.018 0.000 0.806 7 A HN 0.838 nan 8.150 nan 0.000 0.448 8 T N -2.408 112.173 114.554 0.046 0.000 2.816 8 T HA 0.530 4.880 4.350 0.000 0.000 0.282 8 T C -0.082 174.641 174.700 0.038 0.000 0.993 8 T CA -0.619 61.537 62.100 0.093 0.000 0.994 8 T CB 1.119 70.125 68.868 0.229 0.000 1.025 8 T HN 0.326 nan 8.240 nan 0.000 0.529 9 R N 0.807 121.363 120.500 0.094 0.000 2.502 9 R HA 0.532 4.872 4.340 0.000 0.000 0.300 9 R C -1.227 175.244 176.300 0.284 0.000 0.984 9 R CA -0.755 55.383 56.100 0.064 0.000 0.882 9 R CB 0.868 31.112 30.300 -0.093 0.000 1.180 9 R HN 0.578 nan 8.270 nan 0.000 0.444 10 I N 2.850 123.546 120.570 0.209 0.000 2.441 10 I HA 0.488 4.658 4.170 0.000 0.000 0.295 10 I C 0.046 176.223 176.117 0.099 0.000 0.994 10 I CA -0.935 60.469 61.300 0.174 0.000 1.144 10 I CB 1.626 39.542 38.000 -0.139 0.000 1.314 10 I HN 0.678 nan 8.210 nan 0.000 0.445 11 A N 7.358 130.031 122.820 -0.246 0.000 2.304 11 A HA 0.799 5.119 4.320 0.000 0.000 0.323 11 A C -0.469 176.888 177.584 -0.378 0.000 1.195 11 A CA -0.432 51.209 52.037 -0.660 0.000 0.826 11 A CB 0.592 18.845 19.000 -1.244 0.000 1.184 11 A HN 0.642 nan 8.150 nan 0.000 0.496 12 I N 3.111 123.500 120.570 -0.301 0.000 2.362 12 I HA 0.242 4.412 4.170 0.000 0.000 0.289 12 I C -0.673 175.337 176.117 -0.178 0.000 0.994 12 I CA -0.239 60.925 61.300 -0.227 0.000 1.158 12 I CB 1.577 39.467 38.000 -0.182 0.000 1.315 12 I HN 0.510 nan 8.210 nan 0.000 0.451 13 L N 7.086 128.188 121.223 -0.201 0.000 2.282 13 L HA 0.704 5.044 4.340 0.000 0.000 0.287 13 L C 0.519 177.316 176.870 -0.122 0.000 1.075 13 L CA -0.465 54.263 54.840 -0.187 0.000 0.839 13 L CB 0.263 42.134 42.059 -0.313 0.000 1.219 13 L HN 0.874 nan 8.230 nan 0.000 0.434 14 G N 2.589 111.335 108.800 -0.090 0.000 2.784 14 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 14 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 14 G C -0.379 174.502 174.900 -0.030 0.000 1.156 14 G CA -0.332 44.730 45.100 -0.064 0.000 0.757 14 G HN 0.841 nan 8.290 nan 0.000 0.642 15 A N 1.262 124.100 122.820 0.029 0.000 2.749 15 A HA 0.805 5.125 4.320 0.000 0.000 0.299 15 A C 1.247 178.948 177.584 0.196 0.000 1.105 15 A CA 1.113 53.226 52.037 0.128 0.000 0.987 15 A CB -0.131 18.989 19.000 0.200 0.000 1.180 15 A HN 2.200 nan 8.150 nan 0.000 0.528 16 G N 0.035 108.901 108.800 0.109 0.000 2.508 16 G HA2 0.425 4.385 3.960 0.000 0.000 0.278 16 G HA3 0.425 4.385 3.960 0.000 0.000 0.278 16 G C -1.158 173.775 174.900 0.055 0.000 1.389 16 G CA -1.034 44.148 45.100 0.136 0.000 1.050 16 G HN 0.080 nan 8.290 nan 0.000 0.522 17 P HA -0.140 nan 4.420 nan 0.000 0.218 17 P C 2.102 179.389 177.300 -0.020 0.000 1.152 17 P CA 1.913 64.997 63.100 -0.027 0.000 0.857 17 P CB 0.111 31.853 31.700 0.070 0.000 0.787 18 S N -0.863 114.750 115.700 -0.145 0.000 2.345 18 S HA -0.029 4.441 4.470 0.000 0.000 0.219 18 S C 2.245 176.814 174.600 -0.051 0.000 1.031 18 S CA 1.391 59.507 58.200 -0.140 0.000 0.984 18 S CB -1.423 61.609 63.200 -0.280 0.000 0.874 18 S HN 0.261 nan 8.310 nan 0.000 0.451 19 G N 1.723 110.493 108.800 -0.050 0.000 2.422 19 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 19 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 19 G C 1.399 176.285 174.900 -0.024 0.000 1.146 19 G CA 0.865 45.942 45.100 -0.038 0.000 0.769 19 G HN 0.384 nan 8.290 nan 0.000 0.547 20 M N 0.874 120.456 119.600 -0.028 0.000 2.080 20 M HA -0.050 4.430 4.480 0.000 0.000 0.260 20 M C 3.065 179.297 176.300 -0.114 0.000 1.068 20 M CA 1.540 56.783 55.300 -0.094 0.000 1.109 20 M CB -0.321 32.153 32.600 -0.210 0.000 1.342 20 M HN 0.303 nan 8.290 nan 0.000 0.405 21 A N -0.300 122.486 122.820 -0.057 0.000 1.883 21 A HA -0.253 4.067 4.320 0.000 0.000 0.217 21 A C 2.014 179.579 177.584 -0.032 0.000 1.186 21 A CA 2.017 54.064 52.037 0.017 0.000 0.624 21 A CB -0.783 18.310 19.000 0.155 0.000 0.822 21 A HN 0.450 nan 8.150 nan 0.000 0.444 22 Q N -0.097 119.671 119.800 -0.054 0.000 2.030 22 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 22 Q C 1.945 177.893 176.000 -0.087 0.000 0.986 22 Q CA 1.919 57.656 55.803 -0.110 0.000 0.843 22 Q CB -0.534 28.157 28.738 -0.078 0.000 0.904 22 Q HN 0.670 nan 8.270 nan 0.000 0.420 23 L N -0.197 121.004 121.223 -0.037 0.000 1.989 23 L HA -0.245 4.095 4.340 0.000 0.000 0.211 23 L C 2.554 179.391 176.870 -0.055 0.000 1.071 23 L CA 1.691 56.528 54.840 -0.004 0.000 0.749 23 L CB -0.569 41.523 42.059 0.055 0.000 0.890 23 L HN 0.194 nan 8.230 nan 0.000 0.431 24 R N 0.746 121.173 120.500 -0.122 0.000 2.113 24 R HA -0.225 4.115 4.340 0.000 0.000 0.244 24 R C 2.191 178.256 176.300 -0.392 0.000 1.142 24 R CA 2.012 58.000 56.100 -0.187 0.000 0.953 24 R CB -0.867 29.335 30.300 -0.164 0.000 0.860 24 R HN 0.365 nan 8.270 nan 0.000 0.438 25 A N -0.942 121.459 122.820 -0.697 0.000 1.978 25 A HA -0.122 4.198 4.320 0.000 0.000 0.220 25 A C 2.097 179.129 177.584 -0.920 0.000 1.170 25 A CA 1.561 52.723 52.037 -1.458 0.000 0.636 25 A CB -0.700 17.390 19.000 -1.518 0.000 0.810 25 A HN 0.405 nan 8.150 nan 0.000 0.448 26 F N -0.593 119.050 119.950 -0.511 0.000 2.149 26 F HA -0.091 4.436 4.527 0.000 0.000 0.294 26 F C 2.629 178.263 175.800 -0.276 0.000 1.095 26 F CA 1.520 59.291 58.000 -0.383 0.000 1.276 26 F CB -0.499 38.285 39.000 -0.359 0.000 1.023 26 F HN 0.235 nan 8.300 nan 0.000 0.480 27 Q N 0.521 120.311 119.800 -0.016 0.000 2.096 27 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 27 Q C 2.224 178.193 176.000 -0.051 0.000 0.993 27 Q CA 2.273 58.077 55.803 0.001 0.000 0.862 27 Q CB -0.466 28.285 28.738 0.022 0.000 0.915 27 Q HN 0.331 nan 8.270 nan 0.000 0.416 28 S N 0.349 115.969 115.700 -0.133 0.000 2.370 28 S HA -0.139 4.331 4.470 0.000 0.000 0.226 28 S C 1.952 176.503 174.600 -0.081 0.000 1.033 28 S CA 1.187 59.332 58.200 -0.092 0.000 1.011 28 S CB -0.363 62.784 63.200 -0.090 0.000 0.852 28 S HN 0.594 nan 8.310 nan 0.000 0.457 29 A N 1.101 123.829 122.820 -0.153 0.000 1.902 29 A HA -0.201 4.119 4.320 0.000 0.000 0.217 29 A C 2.092 179.653 177.584 -0.039 0.000 1.181 29 A CA 1.789 53.765 52.037 -0.101 0.000 0.623 29 A CB -0.743 18.170 19.000 -0.146 0.000 0.818 29 A HN 0.581 nan 8.150 nan 0.000 0.443 30 Q N -0.703 119.083 119.800 -0.023 0.000 2.084 30 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 30 Q C 2.004 178.004 176.000 -0.000 0.000 0.978 30 Q CA 1.978 57.779 55.803 -0.003 0.000 0.844 30 Q CB -0.155 28.590 28.738 0.011 0.000 0.898 30 Q HN 0.654 nan 8.270 nan 0.000 0.426 31 E N 0.859 121.058 120.200 -0.001 0.000 2.118 31 E HA -0.174 4.176 4.350 0.000 0.000 0.195 31 E C 1.245 177.849 176.600 0.007 0.000 0.992 31 E CA 1.524 57.927 56.400 0.005 0.000 0.804 31 E CB 0.057 29.761 29.700 0.007 0.000 0.741 31 E HN 0.247 nan 8.360 nan 0.000 0.458 32 K N -1.397 119.007 120.400 0.006 0.000 2.525 32 K HA 0.114 4.434 4.320 0.000 0.000 0.192 32 K C 0.726 177.330 176.600 0.007 0.000 1.029 32 K CA 0.536 56.830 56.287 0.011 0.000 1.029 32 K CB 0.227 32.737 32.500 0.017 0.000 0.814 32 K HN 0.324 nan 8.250 nan 0.000 0.503 33 G N 0.038 108.840 108.800 0.003 0.000 2.154 33 G HA2 -0.199 3.761 3.960 0.000 0.000 0.186 33 G HA3 -0.199 3.761 3.960 0.000 0.000 0.186 33 G C 0.029 174.928 174.900 -0.000 0.000 1.000 33 G CA -0.158 44.943 45.100 0.002 0.000 0.664 33 G HN 0.403 nan 8.290 nan 0.000 0.513 34 A N -0.228 122.589 122.820 -0.004 0.000 2.279 34 A HA 0.768 5.088 4.320 0.000 0.000 0.303 34 A C 0.252 177.833 177.584 -0.006 0.000 1.108 34 A CA 0.023 52.056 52.037 -0.006 0.000 0.830 34 A CB 0.739 19.732 19.000 -0.012 0.000 1.106 34 A HN 0.472 nan 8.150 nan 0.000 0.493 35 E N 0.509 120.705 120.200 -0.007 0.000 2.194 35 E HA 0.444 4.794 4.350 0.000 0.000 0.284 35 E C -0.333 176.258 176.600 -0.015 0.000 1.035 35 E CA -0.219 56.174 56.400 -0.012 0.000 0.836 35 E CB 0.343 30.036 29.700 -0.010 0.000 1.070 35 E HN 0.541 nan 8.360 nan 0.000 0.401 36 I N 1.236 121.788 120.570 -0.031 0.000 2.947 36 I HA 0.679 4.849 4.170 0.000 0.000 0.314 36 I C -2.433 173.599 176.117 -0.142 0.000 1.028 36 I CA -2.977 58.291 61.300 -0.053 0.000 1.077 36 I CB 1.390 39.361 38.000 -0.047 0.000 1.274 36 I HN 0.305 nan 8.210 nan 0.000 0.485 37 P HA 0.156 nan 4.420 nan 0.000 0.274 37 P C -1.019 176.088 177.300 -0.322 0.000 1.256 37 P CA -0.354 62.590 63.100 -0.260 0.000 0.795 37 P CB 0.381 31.889 31.700 -0.320 0.000 1.038 38 E N 0.441 120.511 120.200 -0.215 0.000 2.398 38 E HA 0.172 4.522 4.350 0.000 0.000 0.263 38 E C -0.355 176.060 176.600 -0.310 0.000 1.046 38 E CA 0.221 56.498 56.400 -0.206 0.000 0.908 38 E CB 0.229 29.860 29.700 -0.115 0.000 0.963 38 E HN 0.331 nan 8.360 nan 0.000 0.431 39 L N 1.439 122.438 121.223 -0.374 0.000 2.385 39 L HA 0.485 4.825 4.340 0.000 0.000 0.273 39 L C -0.643 176.103 176.870 -0.207 0.000 0.990 39 L CA -0.993 53.583 54.840 -0.441 0.000 0.821 39 L CB 1.976 43.498 42.059 -0.894 0.000 1.279 39 L HN 0.124 nan 8.230 nan 0.000 0.412 40 V N 1.780 121.616 119.914 -0.131 0.000 2.525 40 V HA 0.351 4.471 4.120 0.000 0.000 0.299 40 V C -0.746 175.072 176.094 -0.460 0.000 1.034 40 V CA -0.594 61.566 62.300 -0.234 0.000 0.863 40 V CB 2.082 33.839 31.823 -0.110 0.000 0.999 40 V HN 0.927 nan 8.190 nan 0.000 0.423 41 C N 6.669 125.685 119.300 -0.473 0.000 2.345 41 C HA 0.788 5.248 4.460 0.000 0.000 0.323 41 C C -0.655 174.018 174.990 -0.528 0.000 1.276 41 C CA -0.666 58.102 59.018 -0.416 0.000 1.543 41 C CB -0.217 27.383 27.740 -0.232 0.000 2.211 41 C HN 0.671 nan 8.230 nan 0.000 0.493 42 F N 3.958 123.768 119.950 -0.233 0.000 2.420 42 F HA 0.598 5.125 4.527 0.000 0.000 0.342 42 F C 0.300 175.967 175.800 -0.222 0.000 1.113 42 F CA -0.063 57.801 58.000 -0.227 0.000 1.059 42 F CB 1.367 40.229 39.000 -0.230 0.000 1.128 42 F HN 0.639 nan 8.300 nan 0.000 0.475 43 E N 2.466 122.650 120.200 -0.027 0.000 2.263 43 E HA 0.244 4.594 4.350 0.000 0.000 0.268 43 E C 0.125 176.779 176.600 0.090 0.000 0.884 43 E CA -0.800 55.597 56.400 -0.004 0.000 0.766 43 E CB 1.387 31.068 29.700 -0.031 0.000 1.196 43 E HN 0.587 nan 8.360 nan 0.000 0.416 44 K N 3.070 123.516 120.400 0.077 0.000 2.217 44 K HA 0.028 4.348 4.320 0.000 0.000 0.202 44 K C 0.340 177.026 176.600 0.143 0.000 1.051 44 K CA 0.577 56.931 56.287 0.112 0.000 0.952 44 K CB 0.198 32.746 32.500 0.081 0.000 0.736 44 K HN 0.501 nan 8.250 nan 0.000 0.453 45 Q N -0.144 119.750 119.800 0.158 0.000 2.316 45 Q HA 0.287 4.627 4.340 0.000 0.000 0.215 45 Q C 0.677 176.804 176.000 0.212 0.000 1.020 45 Q CA -0.042 55.854 55.803 0.155 0.000 0.970 45 Q CB 1.043 29.867 28.738 0.144 0.000 1.187 45 Q HN 0.344 nan 8.270 nan 0.000 0.546 46 A N 0.297 123.181 122.820 0.106 0.000 2.251 46 A HA 0.059 4.379 4.320 0.000 0.000 0.209 46 A C -0.153 177.273 177.584 -0.263 0.000 1.187 46 A CA 0.555 52.597 52.037 0.009 0.000 0.823 46 A CB 0.242 19.239 19.000 -0.005 0.000 0.846 46 A HN 0.628 nan 8.150 nan 0.000 0.486 47 D N -2.281 118.028 120.400 -0.151 0.000 2.653 47 D HA 0.431 5.071 4.640 0.000 0.000 0.258 47 D C -1.103 175.355 176.300 0.263 0.000 1.252 47 D CA -0.540 53.281 54.000 -0.298 0.000 0.777 47 D CB 0.654 41.469 40.800 0.026 0.000 1.339 47 D HN 0.132 nan 8.370 nan 0.000 0.422 48 W N 1.061 122.507 121.300 0.244 0.000 2.166 48 W HA 0.661 5.321 4.660 -0.000 0.000 0.364 48 W C 0.861 177.658 176.519 0.464 0.000 1.344 48 W CA -0.576 57.009 57.345 0.400 0.000 1.471 48 W CB -0.711 28.968 29.460 0.365 0.000 1.220 48 W HN 0.771 nan 8.180 nan 0.000 0.666 49 G N -1.230 107.927 108.800 0.594 0.000 2.255 49 G HA2 0.263 4.223 3.960 0.000 0.000 0.196 49 G HA3 0.263 4.223 3.960 0.000 0.000 0.196 49 G C 1.013 176.189 174.900 0.460 0.000 0.998 49 G CA 0.600 46.030 45.100 0.550 0.000 0.656 49 G HN 2.023 nan 8.290 nan 0.000 0.490 50 G N 0.335 109.338 108.800 0.339 0.000 2.591 50 G HA2 -0.336 3.624 3.960 0.000 0.000 0.298 50 G HA3 -0.336 3.624 3.960 0.000 0.000 0.298 50 G C 1.113 176.183 174.900 0.283 0.000 1.195 50 G CA 1.330 46.590 45.100 0.266 0.000 0.989 50 G HN 0.987 nan 8.290 nan 0.000 0.551 51 Q N -0.359 119.585 119.800 0.240 0.000 2.152 51 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 51 Q C 2.496 178.396 176.000 -0.167 0.000 0.985 51 Q CA 2.583 58.361 55.803 -0.042 0.000 0.863 51 Q CB -0.185 28.393 28.738 -0.267 0.000 0.904 51 Q HN 0.745 nan 8.270 nan 0.000 0.422 52 W N 1.074 122.433 121.300 0.099 0.000 2.937 52 W HA 0.009 4.669 4.660 0.000 0.000 0.245 52 W C 0.806 177.106 176.519 -0.366 0.000 1.306 52 W CA -0.400 56.956 57.345 0.020 0.000 1.470 52 W CB -0.176 29.418 29.460 0.223 0.000 1.132 52 W HN -0.004 nan 8.180 nan 0.000 0.675 53 N N 1.219 119.806 118.700 -0.188 0.000 2.401 53 N HA -0.052 4.688 4.740 0.000 0.000 0.255 53 N C -1.071 174.266 175.510 -0.288 0.000 1.110 53 N CA -0.587 52.167 53.050 -0.494 0.000 0.949 53 N CB -0.081 38.345 38.487 -0.101 0.000 1.110 53 N HN 0.062 nan 8.380 nan 0.000 0.490 54 Y N 2.835 122.867 120.300 -0.446 0.000 2.359 54 Y HA 0.338 4.888 4.550 0.000 0.000 0.330 54 Y C 0.266 176.064 175.900 -0.170 0.000 1.143 54 Y CA 0.220 58.172 58.100 -0.247 0.000 1.318 54 Y CB 0.845 39.188 38.460 -0.194 0.000 1.234 54 Y HN 0.382 nan 8.280 nan 0.000 0.522 55 T N 6.758 120.789 114.554 -0.872 0.000 2.909 55 T HA 0.200 4.550 4.350 0.000 0.000 0.299 55 T C 0.264 174.435 174.700 -0.882 0.000 1.073 55 T CA -0.654 61.041 62.100 -0.676 0.000 0.999 55 T CB 0.427 68.990 68.868 -0.507 0.000 1.098 55 T HN 0.849 nan 8.240 nan 0.000 0.477 56 W N 3.573 124.639 121.300 -0.391 0.000 2.905 56 W HA 0.269 4.929 4.660 0.000 0.000 0.251 56 W C 0.416 176.819 176.519 -0.193 0.000 1.305 56 W CA -0.626 56.579 57.345 -0.234 0.000 1.465 56 W CB -0.522 28.910 29.460 -0.047 0.000 1.122 56 W HN 0.399 nan 8.180 nan 0.000 0.659 57 R N 1.175 121.127 120.500 -0.913 0.000 2.707 57 R HA 0.376 4.716 4.340 0.000 0.000 0.270 57 R C -0.416 175.640 176.300 -0.407 0.000 1.083 57 R CA 0.601 56.150 56.100 -0.920 0.000 1.182 57 R CB 0.770 30.433 30.300 -1.060 0.000 1.084 57 R HN -0.263 nan 8.270 nan 0.000 0.528 58 T N -0.543 113.852 114.554 -0.265 0.000 3.041 58 T HA 0.429 4.779 4.350 0.000 0.000 0.321 58 T C 0.297 174.965 174.700 -0.053 0.000 1.184 58 T CA 0.353 62.381 62.100 -0.119 0.000 1.050 58 T CB 1.683 70.529 68.868 -0.037 0.000 1.159 58 T HN 0.827 nan 8.240 nan 0.000 0.469 59 G N 3.129 111.941 108.800 0.019 0.000 4.610 59 G HA2 -0.214 3.746 3.960 0.000 0.000 0.323 59 G HA3 -0.214 3.746 3.960 0.000 0.000 0.323 59 G C -0.758 174.158 174.900 0.027 0.000 1.377 59 G CA 0.286 45.416 45.100 0.050 0.000 1.023 59 G HN 0.725 nan 8.290 nan 0.000 0.755 60 L N 3.017 124.231 121.223 -0.014 0.000 2.329 60 L HA 0.614 4.954 4.340 0.000 0.000 0.279 60 L C 0.366 177.186 176.870 -0.083 0.000 1.014 60 L CA -0.473 54.350 54.840 -0.029 0.000 0.814 60 L CB 1.539 43.588 42.059 -0.017 0.000 1.257 60 L HN 0.812 nan 8.230 nan 0.000 0.424 61 D N 1.739 122.083 120.400 -0.093 0.000 2.440 61 D HA 0.041 4.681 4.640 0.000 0.000 0.269 61 D C 0.879 177.096 176.300 -0.137 0.000 1.249 61 D CA -0.274 53.636 54.000 -0.150 0.000 1.055 61 D CB 0.319 41.041 40.800 -0.130 0.000 1.104 61 D HN 0.602 nan 8.370 nan 0.000 0.561 62 E N -0.168 119.949 120.200 -0.139 0.000 2.401 62 E HA -0.230 4.120 4.350 0.000 0.000 0.199 62 E C 0.131 176.660 176.600 -0.120 0.000 1.023 62 E CA 0.958 57.303 56.400 -0.093 0.000 0.859 62 E CB -0.754 28.919 29.700 -0.046 0.000 0.780 62 E HN 0.581 nan 8.360 nan 0.000 0.523 63 N N -0.161 118.416 118.700 -0.204 0.000 2.236 63 N HA 0.199 4.939 4.740 0.000 0.000 0.196 63 N C 0.786 176.138 175.510 -0.263 0.000 1.114 63 N CA 0.317 53.143 53.050 -0.372 0.000 0.859 63 N CB 1.147 39.054 38.487 -0.966 0.000 0.982 63 N HN 0.331 nan 8.380 nan 0.000 0.493 64 G N 0.437 109.155 108.800 -0.136 0.000 2.175 64 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 64 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 64 G C -0.233 174.646 174.900 -0.035 0.000 0.982 64 G CA -0.246 44.817 45.100 -0.061 0.000 0.641 64 G HN 0.173 nan 8.290 nan 0.000 0.527 65 E N 1.262 121.426 120.200 -0.059 0.000 2.343 65 E HA 0.405 4.755 4.350 0.000 0.000 0.269 65 E C -2.315 174.300 176.600 0.024 0.000 1.047 65 E CA -2.234 54.172 56.400 0.010 0.000 0.874 65 E CB 0.664 30.381 29.700 0.027 0.000 1.033 65 E HN 0.135 nan 8.360 nan 0.000 0.409 66 P HA -0.040 nan 4.420 nan 0.000 0.263 66 P C -0.160 177.195 177.300 0.092 0.000 1.195 66 P CA 0.028 63.171 63.100 0.073 0.000 0.762 66 P CB 0.307 32.060 31.700 0.088 0.000 0.799 67 V N 3.916 123.875 119.914 0.074 0.000 2.617 67 V HA -0.129 3.991 4.120 0.000 0.000 0.304 67 V C 1.891 178.084 176.094 0.165 0.000 1.040 67 V CA 0.848 63.183 62.300 0.058 0.000 1.149 67 V CB -0.136 31.669 31.823 -0.030 0.000 0.914 67 V HN 0.695 nan 8.190 nan 0.000 0.487 68 H N 3.225 122.324 119.070 0.049 0.000 2.370 68 H HA 0.088 4.644 4.556 0.000 0.000 0.304 68 H C 1.687 177.089 175.328 0.123 0.000 1.055 68 H CA 1.381 57.486 56.048 0.096 0.000 1.373 68 H CB 0.280 30.075 29.762 0.055 0.000 1.423 68 H HN 0.655 nan 8.280 nan 0.000 0.533 69 S N -0.689 114.969 115.700 -0.069 0.000 2.565 69 S HA 0.151 4.621 4.470 0.000 0.000 0.276 69 S C 0.706 175.155 174.600 -0.251 0.000 1.326 69 S CA -0.102 58.000 58.200 -0.165 0.000 1.045 69 S CB 0.985 64.094 63.200 -0.152 0.000 0.918 69 S HN 0.399 nan 8.310 nan 0.000 0.505 70 S N 3.683 119.272 115.700 -0.184 0.000 2.568 70 S HA 0.327 4.797 4.470 0.000 0.000 0.232 70 S C 0.199 174.762 174.600 -0.062 0.000 0.975 70 S CA -0.335 57.816 58.200 -0.082 0.000 0.949 70 S CB -0.171 63.121 63.200 0.153 0.000 0.829 70 S HN 0.698 nan 8.310 nan 0.000 0.479 71 M N 1.945 121.439 119.600 -0.177 0.000 2.274 71 M HA 0.396 4.876 4.480 0.000 0.000 0.344 71 M C -0.571 175.742 176.300 0.022 0.000 1.161 71 M CA -0.473 54.683 55.300 -0.241 0.000 1.126 71 M CB 0.969 33.400 32.600 -0.283 0.000 1.522 71 M HN 0.336 nan 8.290 nan 0.000 0.461 72 Y N -1.120 119.316 120.300 0.226 0.000 2.630 72 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 72 Y C -0.351 175.584 175.900 0.058 0.000 1.051 72 Y CA -1.772 56.473 58.100 0.242 0.000 1.121 72 Y CB 0.561 39.162 38.460 0.235 0.000 1.299 72 Y HN 0.407 nan 8.280 nan 0.000 0.498 73 R N 0.708 121.185 120.500 -0.038 0.000 2.623 73 R HA -0.007 4.333 4.340 0.000 0.000 0.271 73 R C -0.952 175.125 176.300 -0.371 0.000 1.043 73 R CA 0.209 55.920 56.100 -0.649 0.000 1.083 73 R CB -0.499 28.956 30.300 -1.408 0.000 0.974 73 R HN 1.074 nan 8.270 nan 0.000 0.436 74 Y N -2.990 117.445 120.300 0.225 0.000 4.929 74 Y HA -0.253 4.297 4.550 0.000 0.000 0.252 74 Y C 0.404 176.694 175.900 0.650 0.000 0.950 74 Y CA -0.109 58.243 58.100 0.420 0.000 1.935 74 Y CB -2.430 36.175 38.460 0.243 0.000 1.440 74 Y HN 0.601 nan 8.280 nan 0.000 0.567 75 L N 0.788 122.373 121.223 0.603 0.000 2.456 75 L HA 0.335 4.675 4.340 0.000 0.000 0.272 75 L C -0.191 177.126 176.870 0.745 0.000 1.189 75 L CA 0.230 55.390 54.840 0.534 0.000 0.846 75 L CB 0.313 42.348 42.059 -0.041 0.000 1.111 75 L HN 0.180 nan 8.230 nan 0.000 0.475 76 W N 2.795 124.302 121.300 0.345 0.000 3.033 76 W HA 0.378 5.038 4.660 0.000 0.000 0.336 76 W C -0.028 176.691 176.519 0.332 0.000 1.173 76 W CA -1.048 56.485 57.345 0.313 0.000 1.185 76 W CB 1.220 30.886 29.460 0.343 0.000 1.425 76 W HN 0.519 nan 8.180 nan 0.000 0.536 77 S N 1.476 117.504 115.700 0.547 0.000 2.643 77 S HA -0.176 4.294 4.470 0.000 0.000 0.310 77 S C 0.740 175.687 174.600 0.578 0.000 1.253 77 S CA 0.982 59.463 58.200 0.467 0.000 1.047 77 S CB 0.175 63.538 63.200 0.272 0.000 0.767 77 S HN 0.494 nan 8.310 nan 0.000 0.498 78 N N 2.535 121.526 118.700 0.485 0.000 2.220 78 N HA 0.278 5.018 4.740 0.000 0.000 0.195 78 N C 0.451 176.360 175.510 0.664 0.000 1.123 78 N CA 0.217 53.669 53.050 0.670 0.000 0.874 78 N CB 0.403 39.228 38.487 0.564 0.000 0.995 78 N HN 0.549 nan 8.380 nan 0.000 0.498 79 G N 0.274 109.156 108.800 0.137 0.000 2.537 79 G HA2 0.540 4.500 3.960 0.000 0.000 0.323 79 G HA3 0.540 4.500 3.960 0.000 0.000 0.323 79 G C -2.926 171.641 174.900 -0.556 0.000 1.207 79 G CA -1.850 42.949 45.100 -0.503 0.000 0.976 79 G HN -0.187 nan 8.290 nan 0.000 0.487 80 P HA 0.070 nan 4.420 nan 0.000 0.264 80 P C 0.816 177.719 177.300 -0.662 0.000 1.193 80 P CA -0.104 62.444 63.100 -0.920 0.000 0.763 80 P CB 0.881 31.908 31.700 -1.121 0.000 0.810 81 K N 2.917 122.984 120.400 -0.554 0.000 2.218 81 K HA -0.240 4.080 4.320 0.000 0.000 0.205 81 K C 0.965 177.419 176.600 -0.243 0.000 1.046 81 K CA 1.736 57.783 56.287 -0.400 0.000 0.933 81 K CB -0.329 31.783 32.500 -0.647 0.000 0.728 81 K HN 0.169 nan 8.250 nan 0.000 0.454 82 E N 0.600 120.608 120.200 -0.320 0.000 2.204 82 E HA -0.102 4.248 4.350 0.000 0.000 0.195 82 E C 1.453 177.877 176.600 -0.293 0.000 0.990 82 E CA 1.288 57.561 56.400 -0.212 0.000 0.821 82 E CB -0.190 29.401 29.700 -0.182 0.000 0.750 82 E HN 0.414 nan 8.360 nan 0.000 0.477 83 C N 0.285 119.276 119.300 -0.514 0.000 2.576 83 C HA 0.185 4.645 4.460 0.000 0.000 0.267 83 C C 1.624 176.356 174.990 -0.430 0.000 1.364 83 C CA -0.160 58.474 59.018 -0.641 0.000 1.723 83 C CB -1.199 25.800 27.740 -1.236 0.000 1.778 83 C HN 0.459 nan 8.230 nan 0.000 0.572 84 L N -1.445 119.575 121.223 -0.338 0.000 3.410 84 L HA 0.436 4.776 4.340 0.000 0.000 0.309 84 L C 0.181 176.892 176.870 -0.264 0.000 1.254 84 L CA 0.057 54.692 54.840 -0.342 0.000 1.048 84 L CB -0.473 41.220 42.059 -0.609 0.000 1.442 84 L HN 0.103 nan 8.230 nan 0.000 0.615 85 E N 1.493 121.559 120.200 -0.223 0.000 2.413 85 E HA 0.156 4.506 4.350 0.000 0.000 0.263 85 E C -0.838 175.618 176.600 -0.240 0.000 1.015 85 E CA -0.495 55.698 56.400 -0.345 0.000 0.916 85 E CB 0.589 30.165 29.700 -0.207 0.000 0.947 85 E HN 0.256 nan 8.360 nan 0.000 0.440 86 F N 2.203 122.135 119.950 -0.029 0.000 2.529 86 F HA 0.128 4.655 4.527 0.000 0.000 0.365 86 F C 1.283 177.007 175.800 -0.127 0.000 1.102 86 F CA -0.008 57.969 58.000 -0.039 0.000 1.271 86 F CB 0.689 39.686 39.000 -0.005 0.000 1.120 86 F HN 0.607 nan 8.300 nan 0.000 0.579 87 A N 1.880 124.702 122.820 0.004 0.000 2.172 87 A HA -0.100 4.220 4.320 0.000 0.000 0.216 87 A C 1.438 178.916 177.584 -0.177 0.000 1.154 87 A CA 1.474 53.393 52.037 -0.198 0.000 0.701 87 A CB -0.704 18.064 19.000 -0.388 0.000 0.789 87 A HN 0.751 nan 8.150 nan 0.000 0.465 88 D N -3.935 116.419 120.400 -0.077 0.000 2.503 88 D HA 0.117 4.757 4.640 0.000 0.000 0.218 88 D C -0.434 175.937 176.300 0.117 0.000 1.183 88 D CA -0.234 53.738 54.000 -0.047 0.000 0.827 88 D CB -0.207 40.535 40.800 -0.096 0.000 1.034 88 D HN 0.266 nan 8.370 nan 0.000 0.510 89 Y N 1.702 122.012 120.300 0.016 0.000 2.347 89 Y HA 0.273 4.823 4.550 0.000 0.000 0.339 89 Y C -0.660 175.329 175.900 0.148 0.000 1.152 89 Y CA -0.844 57.284 58.100 0.048 0.000 1.321 89 Y CB 0.578 39.010 38.460 -0.047 0.000 1.137 89 Y HN -0.051 nan 8.280 nan 0.000 0.486 90 T N 0.189 114.682 114.554 -0.102 0.000 2.849 90 T HA 0.215 4.565 4.350 0.000 0.000 0.284 90 T C 1.041 175.724 174.700 -0.029 0.000 1.004 90 T CA -0.282 61.789 62.100 -0.048 0.000 1.021 90 T CB 0.676 69.540 68.868 -0.007 0.000 1.013 90 T HN 0.366 nan 8.240 nan 0.000 0.527 91 F N 0.754 120.754 119.950 0.083 0.000 2.154 91 F HA -0.071 4.456 4.527 0.000 0.000 0.301 91 F C 2.267 178.157 175.800 0.150 0.000 1.087 91 F CA 1.407 59.454 58.000 0.080 0.000 1.274 91 F CB -0.751 38.201 39.000 -0.079 0.000 1.009 91 F HN 0.582 nan 8.300 nan 0.000 0.485 92 D N -0.086 120.452 120.400 0.230 0.000 2.084 92 D HA -0.202 4.438 4.640 0.000 0.000 0.194 92 D C 2.226 178.574 176.300 0.079 0.000 0.990 92 D CA 1.400 55.485 54.000 0.142 0.000 0.826 92 D CB -0.560 40.288 40.800 0.080 0.000 0.971 92 D HN 0.398 nan 8.370 nan 0.000 0.453 93 E N -0.309 119.881 120.200 -0.017 0.000 2.058 93 E HA -0.266 4.084 4.350 0.000 0.000 0.194 93 E C 2.091 178.598 176.600 -0.156 0.000 0.997 93 E CA 1.211 57.541 56.400 -0.116 0.000 0.801 93 E CB -0.019 29.544 29.700 -0.229 0.000 0.746 93 E HN 0.309 nan 8.360 nan 0.000 0.450 94 H N -1.135 117.754 119.070 -0.303 0.000 2.333 94 H HA -0.077 4.479 4.556 0.000 0.000 0.302 94 H C 1.442 176.605 175.328 -0.274 0.000 1.075 94 H CA 2.106 57.948 56.048 -0.343 0.000 1.348 94 H CB -0.180 29.398 29.762 -0.306 0.000 1.393 94 H HN 0.168 nan 8.280 nan 0.000 0.509 95 F N -1.010 118.939 119.950 -0.001 0.000 2.619 95 F HA 0.238 4.765 4.527 0.000 0.000 0.293 95 F C 2.260 178.039 175.800 -0.036 0.000 1.119 95 F CA 0.820 58.797 58.000 -0.039 0.000 1.445 95 F CB 0.266 39.324 39.000 0.097 0.000 1.119 95 F HN 0.437 nan 8.300 nan 0.000 0.573 96 G N 0.802 109.679 108.800 0.128 0.000 2.205 96 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 96 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 96 G C 0.189 175.140 174.900 0.085 0.000 0.980 96 G CA 0.520 45.664 45.100 0.073 0.000 0.632 96 G HN 0.543 nan 8.290 nan 0.000 0.533 97 K N -1.104 119.369 120.400 0.122 0.000 2.575 97 K HA 0.682 5.002 4.320 0.000 0.000 0.279 97 K C -3.433 173.202 176.600 0.058 0.000 0.969 97 K CA -2.023 54.308 56.287 0.073 0.000 0.868 97 K CB 1.210 33.741 32.500 0.052 0.000 1.457 97 K HN -0.003 nan 8.250 nan 0.000 0.426 98 P HA 0.255 nan 4.420 nan 0.000 0.272 98 P C -0.738 176.516 177.300 -0.078 0.000 1.223 98 P CA -0.411 62.676 63.100 -0.021 0.000 0.784 98 P CB 0.366 32.055 31.700 -0.019 0.000 0.923 99 I N -2.341 118.139 120.570 -0.149 0.000 3.279 99 I HA 0.845 5.015 4.170 0.000 0.000 0.315 99 I C -0.521 175.495 176.117 -0.169 0.000 1.187 99 I CA -1.686 59.497 61.300 -0.194 0.000 0.953 99 I CB 1.725 39.545 38.000 -0.301 0.000 1.279 99 I HN 0.250 nan 8.210 nan 0.000 0.465 100 A N 1.400 124.151 122.820 -0.114 0.000 2.292 100 A HA 0.464 4.784 4.320 0.000 0.000 0.265 100 A C 0.990 178.534 177.584 -0.067 0.000 1.133 100 A CA 0.095 52.112 52.037 -0.033 0.000 0.807 100 A CB 0.232 19.264 19.000 0.055 0.000 1.102 100 A HN 0.796 nan 8.150 nan 0.000 0.502 101 S N -1.706 114.006 115.700 0.021 0.000 2.496 101 S HA 0.099 4.569 4.470 0.000 0.000 0.224 101 S C -0.584 173.776 174.600 -0.399 0.000 0.996 101 S CA 0.858 58.972 58.200 -0.144 0.000 0.927 101 S CB -0.285 62.942 63.200 0.046 0.000 0.774 101 S HN 0.511 nan 8.310 nan 0.000 0.524 102 Y N 1.369 121.714 120.300 0.076 0.000 2.748 102 Y HA 0.404 4.954 4.550 0.000 0.000 0.359 102 Y C -2.893 172.989 175.900 -0.031 0.000 1.030 102 Y CA -2.871 55.305 58.100 0.127 0.000 1.169 102 Y CB 0.461 39.116 38.460 0.326 0.000 1.127 102 Y HN 0.044 nan 8.280 nan 0.000 0.644 103 P HA 0.174 nan 4.420 nan 0.000 0.275 103 P C -2.546 174.427 177.300 -0.545 0.000 1.228 103 P CA -1.484 61.172 63.100 -0.740 0.000 0.786 103 P CB 0.603 31.927 31.700 -0.628 0.000 0.927 104 P HA 0.046 nan 4.420 nan 0.000 0.268 104 P C 1.268 178.549 177.300 -0.032 0.000 1.208 104 P CA -0.029 62.776 63.100 -0.492 0.000 0.777 104 P CB 0.402 31.750 31.700 -0.587 0.000 0.875 105 R N 2.293 122.931 120.500 0.231 0.000 2.196 105 R HA -0.318 4.022 4.340 0.000 0.000 0.244 105 R C 1.807 178.338 176.300 0.384 0.000 1.121 105 R CA 2.411 58.761 56.100 0.418 0.000 0.930 105 R CB -0.724 29.739 30.300 0.272 0.000 0.890 105 R HN 0.574 nan 8.270 nan 0.000 0.435 106 E N -0.584 119.772 120.200 0.260 0.000 2.171 106 E HA -0.185 4.165 4.350 0.000 0.000 0.197 106 E C 1.862 178.687 176.600 0.375 0.000 0.997 106 E CA 1.547 58.165 56.400 0.363 0.000 0.810 106 E CB 0.128 29.988 29.700 0.267 0.000 0.738 106 E HN 0.270 nan 8.360 nan 0.000 0.467 107 V N 0.685 120.716 119.914 0.196 0.000 2.407 107 V HA -0.203 3.917 4.120 0.000 0.000 0.245 107 V C 2.267 178.561 176.094 0.333 0.000 1.041 107 V CA 1.101 63.512 62.300 0.185 0.000 1.040 107 V CB -0.258 31.438 31.823 -0.211 0.000 0.671 107 V HN 0.306 nan 8.190 nan 0.000 0.455 108 L N -1.494 119.867 121.223 0.230 0.000 2.093 108 L HA -0.169 4.171 4.340 0.000 0.000 0.208 108 L C 2.346 179.356 176.870 0.234 0.000 1.085 108 L CA 1.645 56.610 54.840 0.209 0.000 0.755 108 L CB -0.550 41.444 42.059 -0.109 0.000 0.904 108 L HN 0.515 nan 8.230 nan 0.000 0.435 109 W N 1.868 123.244 121.300 0.128 0.000 2.318 109 W HA -0.294 4.366 4.660 0.000 0.000 0.313 109 W C 2.197 178.769 176.519 0.088 0.000 1.221 109 W CA 2.016 59.444 57.345 0.138 0.000 1.266 109 W CB -0.470 29.147 29.460 0.263 0.000 1.150 109 W HN 0.249 nan 8.180 nan 0.000 0.496 110 D N -2.054 118.466 120.400 0.200 0.000 2.117 110 D HA -0.299 4.341 4.640 0.000 0.000 0.197 110 D C 2.139 178.343 176.300 -0.159 0.000 0.987 110 D CA 1.773 55.782 54.000 0.015 0.000 0.829 110 D CB -0.581 40.380 40.800 0.268 0.000 0.961 110 D HN 0.203 nan 8.370 nan 0.000 0.460 111 Y N 1.463 121.627 120.300 -0.226 0.000 2.163 111 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 111 Y C 1.996 177.677 175.900 -0.365 0.000 1.136 111 Y CA 1.894 59.668 58.100 -0.542 0.000 1.147 111 Y CB -0.580 37.896 38.460 0.027 0.000 0.987 111 Y HN 0.192 nan 8.280 nan 0.000 0.509 112 I N -1.550 118.801 120.570 -0.365 0.000 2.439 112 I HA -0.166 4.004 4.170 0.000 0.000 0.251 112 I C 1.936 177.705 176.117 -0.581 0.000 1.139 112 I CA 1.478 62.502 61.300 -0.461 0.000 1.438 112 I CB -0.576 37.157 38.000 -0.445 0.000 1.085 112 I HN 0.076 nan 8.210 nan 0.000 0.427 113 K N 1.785 121.834 120.400 -0.585 0.000 2.097 113 K HA -0.043 4.277 4.320 0.000 0.000 0.206 113 K C 2.251 178.505 176.600 -0.576 0.000 1.049 113 K CA 1.453 57.308 56.287 -0.719 0.000 0.933 113 K CB -0.461 31.691 32.500 -0.580 0.000 0.717 113 K HN 0.589 nan 8.250 nan 0.000 0.442 114 G N 1.510 110.015 108.800 -0.492 0.000 2.440 114 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 114 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 114 G C 1.488 176.028 174.900 -0.600 0.000 1.154 114 G CA 0.686 45.612 45.100 -0.290 0.000 0.767 114 G HN 0.240 nan 8.290 nan 0.000 0.552 115 R N 0.222 120.025 120.500 -1.161 0.000 2.081 115 R HA -0.082 4.258 4.340 0.000 0.000 0.235 115 R C 2.691 178.524 176.300 -0.779 0.000 1.131 115 R CA 1.929 57.139 56.100 -1.485 0.000 0.960 115 R CB -0.277 29.142 30.300 -1.467 0.000 0.856 115 R HN 0.403 nan 8.270 nan 0.000 0.436 116 V N -2.477 117.023 119.914 -0.691 0.000 2.951 116 V HA 0.024 4.144 4.120 0.000 0.000 0.255 116 V C 1.474 177.444 176.094 -0.207 0.000 1.088 116 V CA 1.131 63.120 62.300 -0.518 0.000 1.109 116 V CB -0.155 31.178 31.823 -0.816 0.000 0.724 116 V HN 0.223 nan 8.190 nan 0.000 0.471 117 E N 1.076 121.172 120.200 -0.173 0.000 2.047 117 E HA -0.163 4.188 4.350 0.000 0.000 0.191 117 E C 2.211 178.799 176.600 -0.020 0.000 0.987 117 E CA 1.399 57.821 56.400 0.036 0.000 0.799 117 E CB -0.213 29.517 29.700 0.050 0.000 0.752 117 E HN 0.636 nan 8.360 nan 0.000 0.449 118 K N 0.799 121.140 120.400 -0.098 0.000 2.063 118 K HA -0.145 4.175 4.320 0.000 0.000 0.208 118 K C 2.069 178.629 176.600 -0.066 0.000 1.048 118 K CA 1.285 57.533 56.287 -0.065 0.000 0.928 118 K CB -0.126 32.332 32.500 -0.070 0.000 0.713 118 K HN 0.103 nan 8.250 nan 0.000 0.442 119 A N 0.213 122.963 122.820 -0.116 0.000 2.067 119 A HA 0.026 4.346 4.320 0.000 0.000 0.219 119 A C 1.586 179.159 177.584 -0.020 0.000 1.158 119 A CA 1.505 53.497 52.037 -0.075 0.000 0.661 119 A CB -0.714 18.216 19.000 -0.117 0.000 0.801 119 A HN 0.643 nan 8.150 nan 0.000 0.452 120 G N -1.640 107.159 108.800 -0.001 0.000 2.148 120 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 120 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 120 G C 1.019 175.904 174.900 -0.026 0.000 0.981 120 G CA 1.019 46.113 45.100 -0.009 0.000 0.670 120 G HN 1.602 nan 8.290 nan 0.000 0.528 121 V N -1.940 118.019 119.914 0.076 0.000 3.573 121 V HA 0.289 4.409 4.120 0.000 0.000 0.270 121 V C 2.305 178.481 176.094 0.137 0.000 1.221 121 V CA 1.779 64.155 62.300 0.127 0.000 1.163 121 V CB -0.348 31.636 31.823 0.268 0.000 0.847 121 V HN 0.425 nan 8.190 nan 0.000 0.468 122 R N 2.257 122.857 120.500 0.167 0.000 2.117 122 R HA -0.230 4.110 4.340 0.000 0.000 0.243 122 R C 2.390 178.611 176.300 -0.131 0.000 1.143 122 R CA 2.313 58.387 56.100 -0.044 0.000 0.968 122 R CB -0.282 29.851 30.300 -0.280 0.000 0.863 122 R HN 0.825 nan 8.270 nan 0.000 0.444 123 K N -0.978 119.281 120.400 -0.234 0.000 2.360 123 K HA -0.181 4.139 4.320 0.000 0.000 0.201 123 K C 1.006 177.422 176.600 -0.307 0.000 1.046 123 K CA 1.498 57.607 56.287 -0.297 0.000 0.940 123 K CB -0.254 32.018 32.500 -0.381 0.000 0.748 123 K HN 0.258 nan 8.250 nan 0.000 0.465 124 Y N 1.410 121.648 120.300 -0.102 0.000 2.544 124 Y HA 0.249 4.799 4.550 0.000 0.000 0.286 124 Y C 0.856 176.609 175.900 -0.245 0.000 1.141 124 Y CA -0.400 57.608 58.100 -0.155 0.000 1.299 124 Y CB 0.029 38.404 38.460 -0.140 0.000 1.030 124 Y HN -0.050 nan 8.280 nan 0.000 0.543 125 I N 1.091 121.558 120.570 -0.171 0.000 2.385 125 I HA 0.273 4.443 4.170 0.000 0.000 0.294 125 I C 0.026 175.875 176.117 -0.448 0.000 0.988 125 I CA -0.585 60.453 61.300 -0.436 0.000 1.265 125 I CB 1.213 38.757 38.000 -0.761 0.000 1.388 125 I HN -0.166 nan 8.210 nan 0.000 0.480 126 R N 5.905 126.145 120.500 -0.435 0.000 2.278 126 R HA 0.391 4.731 4.340 0.000 0.000 0.322 126 R C -0.967 175.209 176.300 -0.207 0.000 1.058 126 R CA -0.556 55.417 56.100 -0.212 0.000 0.991 126 R CB 0.473 30.724 30.300 -0.081 0.000 1.140 126 R HN 0.350 nan 8.270 nan 0.000 0.518 127 F N 1.457 121.411 119.950 0.007 0.000 2.485 127 F HA -0.022 4.505 4.527 0.000 0.000 0.327 127 F C 1.617 177.457 175.800 0.067 0.000 1.203 127 F CA 0.099 58.113 58.000 0.024 0.000 1.295 127 F CB 0.279 39.266 39.000 -0.022 0.000 1.191 127 F HN 0.509 nan 8.300 nan 0.000 0.588 128 N N -0.241 118.632 118.700 0.289 0.000 2.747 128 N HA -0.201 4.539 4.740 0.000 0.000 0.249 128 N C -1.201 174.436 175.510 0.211 0.000 1.107 128 N CA 0.971 54.160 53.050 0.231 0.000 0.707 128 N CB -1.166 37.443 38.487 0.204 0.000 1.054 128 N HN 0.623 nan 8.380 nan 0.000 0.555 129 T N -0.162 114.490 114.554 0.163 0.000 2.949 129 T HA 0.714 5.064 4.350 0.000 0.000 0.300 129 T C -0.287 174.421 174.700 0.014 0.000 0.988 129 T CA 0.022 62.167 62.100 0.076 0.000 0.993 129 T CB 1.466 70.431 68.868 0.161 0.000 0.984 129 T HN 0.393 nan 8.240 nan 0.000 0.442 130 A N 3.125 125.913 122.820 -0.053 0.000 2.290 130 A HA 0.692 5.012 4.320 0.000 0.000 0.310 130 A C 0.195 177.650 177.584 -0.216 0.000 1.202 130 A CA -0.559 51.442 52.037 -0.060 0.000 0.837 130 A CB 0.464 19.506 19.000 0.070 0.000 1.139 130 A HN 0.698 nan 8.150 nan 0.000 0.509 131 V N 5.010 124.751 119.914 -0.287 0.000 2.439 131 V HA 0.103 4.223 4.120 0.000 0.000 0.271 131 V C 1.206 177.182 176.094 -0.198 0.000 1.040 131 V CA -0.043 61.997 62.300 -0.433 0.000 1.002 131 V CB 0.460 31.864 31.823 -0.697 0.000 1.000 131 V HN 1.004 nan 8.190 nan 0.000 0.477 132 R N 1.981 122.402 120.500 -0.132 0.000 2.105 132 R HA 0.181 4.521 4.340 0.000 0.000 0.214 132 R C 0.303 176.686 176.300 0.139 0.000 1.091 132 R CA 0.544 56.654 56.100 0.017 0.000 1.007 132 R CB 0.200 30.493 30.300 -0.012 0.000 0.912 132 R HN 0.715 nan 8.270 nan 0.000 0.450 133 H N -0.706 118.377 119.070 0.021 0.000 3.029 133 H HA 0.364 4.920 4.556 0.000 0.000 0.358 133 H C -1.643 173.730 175.328 0.075 0.000 1.129 133 H CA -0.796 55.302 56.048 0.084 0.000 1.230 133 H CB 1.686 31.472 29.762 0.041 0.000 1.827 133 H HN -0.273 nan 8.280 nan 0.000 0.530 134 V N 4.719 124.931 119.914 0.498 0.000 2.444 134 V HA 0.362 4.482 4.120 0.000 0.000 0.294 134 V C -0.196 176.029 176.094 0.218 0.000 1.022 134 V CA -0.638 61.834 62.300 0.286 0.000 0.850 134 V CB 1.729 33.749 31.823 0.328 0.000 0.992 134 V HN 0.693 nan 8.190 nan 0.000 0.426 135 E N 3.118 123.389 120.200 0.119 0.000 2.238 135 E HA 0.504 4.854 4.350 0.000 0.000 0.267 135 E C -1.562 175.168 176.600 0.216 0.000 0.887 135 E CA -0.676 55.762 56.400 0.064 0.000 0.769 135 E CB 2.781 32.380 29.700 -0.169 0.000 1.187 135 E HN 0.548 nan 8.360 nan 0.000 0.416 136 F N 3.508 123.458 119.950 -0.000 0.000 2.404 136 F HA 0.338 4.865 4.527 0.000 0.000 0.354 136 F C -0.505 175.186 175.800 -0.181 0.000 1.122 136 F CA -0.882 56.992 58.000 -0.210 0.000 1.080 136 F CB 0.682 39.496 39.000 -0.311 0.000 1.131 136 F HN 0.296 nan 8.300 nan 0.000 0.471 137 N N 6.271 124.479 118.700 -0.819 0.000 2.414 137 N HA 0.043 4.783 4.740 0.000 0.000 0.256 137 N C 0.822 175.829 175.510 -0.838 0.000 1.029 137 N CA -0.221 52.453 53.050 -0.625 0.000 0.948 137 N CB 1.301 39.550 38.487 -0.397 0.000 1.102 137 N HN 0.664 nan 8.380 nan 0.000 0.496 138 E N 1.491 121.410 120.200 -0.469 0.000 2.153 138 E HA -0.139 4.211 4.350 0.000 0.000 0.194 138 E C 0.503 176.959 176.600 -0.239 0.000 0.988 138 E CA 1.141 57.363 56.400 -0.295 0.000 0.811 138 E CB 0.244 29.890 29.700 -0.090 0.000 0.746 138 E HN 0.509 nan 8.360 nan 0.000 0.466 139 D N -0.118 120.151 120.400 -0.219 0.000 2.097 139 D HA -0.088 4.552 4.640 0.000 0.000 0.197 139 D C 1.885 178.086 176.300 -0.164 0.000 0.984 139 D CA 1.654 55.562 54.000 -0.154 0.000 0.826 139 D CB -0.227 40.498 40.800 -0.125 0.000 0.973 139 D HN 0.172 nan 8.370 nan 0.000 0.460 140 S N -0.387 115.179 115.700 -0.222 0.000 2.548 140 S HA -0.003 4.467 4.470 0.000 0.000 0.215 140 S C 0.683 175.145 174.600 -0.230 0.000 0.976 140 S CA -0.151 57.934 58.200 -0.191 0.000 0.908 140 S CB 0.354 63.453 63.200 -0.169 0.000 0.781 140 S HN 0.033 nan 8.310 nan 0.000 0.519 141 Q N 1.542 121.121 119.800 -0.368 0.000 2.453 141 Q HA -0.149 4.191 4.340 0.000 0.000 0.294 141 Q C 0.059 175.849 176.000 -0.349 0.000 1.295 141 Q CA 1.427 57.006 55.803 -0.373 0.000 0.853 141 Q CB -2.681 26.023 28.738 -0.058 0.000 1.193 141 Q HN 0.947 nan 8.270 nan 0.000 0.461 142 T N -3.808 110.419 114.554 -0.545 0.000 2.888 142 T HA 0.813 5.163 4.350 0.000 0.000 0.288 142 T C -0.239 174.230 174.700 -0.385 0.000 1.063 142 T CA -0.813 61.124 62.100 -0.271 0.000 1.010 142 T CB 1.497 70.302 68.868 -0.106 0.000 1.214 142 T HN 0.076 nan 8.240 nan 0.000 0.533 143 F N 0.377 120.420 119.950 0.156 0.000 2.450 143 F HA 0.569 5.096 4.527 0.000 0.000 0.332 143 F C 0.737 176.635 175.800 0.162 0.000 1.093 143 F CA -0.696 57.434 58.000 0.217 0.000 1.003 143 F CB 2.247 41.439 39.000 0.320 0.000 1.151 143 F HN 0.537 nan 8.300 nan 0.000 0.474 144 T N 2.987 117.704 114.554 0.272 0.000 2.756 144 T HA 0.482 4.832 4.350 0.000 0.000 0.290 144 T C -0.594 174.211 174.700 0.176 0.000 0.985 144 T CA -0.538 61.673 62.100 0.185 0.000 0.955 144 T CB 1.011 69.907 68.868 0.047 0.000 0.930 144 T HN 0.231 nan 8.240 nan 0.000 0.451 145 V N 4.521 124.559 119.914 0.206 0.000 2.370 145 V HA 0.390 4.510 4.120 0.000 0.000 0.279 145 V C 0.442 176.500 176.094 -0.061 0.000 1.029 145 V CA -0.634 61.689 62.300 0.037 0.000 0.870 145 V CB 1.414 33.206 31.823 -0.051 0.000 0.984 145 V HN 0.917 nan 8.190 nan 0.000 0.451 146 T N 5.243 119.726 114.554 -0.119 0.000 2.795 146 T HA 0.664 5.014 4.350 0.000 0.000 0.282 146 T C -0.222 174.273 174.700 -0.342 0.000 0.980 146 T CA -0.386 61.609 62.100 -0.175 0.000 1.012 146 T CB 1.501 70.339 68.868 -0.051 0.000 0.936 146 T HN 0.728 nan 8.240 nan 0.000 0.457 147 V N 1.522 121.116 119.914 -0.533 0.000 3.078 147 V HA 0.688 4.808 4.120 0.000 0.000 0.311 147 V C -1.078 174.702 176.094 -0.522 0.000 1.138 147 V CA -1.258 60.676 62.300 -0.609 0.000 1.007 147 V CB 2.162 33.446 31.823 -0.897 0.000 1.045 147 V HN 0.815 nan 8.190 nan 0.000 0.432 148 Q N 1.702 121.262 119.800 -0.400 0.000 2.368 148 Q HA 0.326 4.666 4.340 0.000 0.000 0.263 148 Q C -1.072 174.675 176.000 -0.422 0.000 1.009 148 Q CA -0.474 55.092 55.803 -0.395 0.000 0.818 148 Q CB 1.304 29.796 28.738 -0.409 0.000 1.239 148 Q HN 0.934 nan 8.270 nan 0.000 0.464 149 D N 2.567 122.830 120.400 -0.228 0.000 2.344 149 D HA -0.002 4.638 4.640 0.000 0.000 0.253 149 D C 0.327 176.568 176.300 -0.098 0.000 1.255 149 D CA 0.172 54.140 54.000 -0.054 0.000 0.894 149 D CB 0.629 41.535 40.800 0.177 0.000 1.067 149 D HN 0.666 nan 8.370 nan 0.000 0.492 150 H N 2.353 121.464 119.070 0.069 0.000 2.548 150 H HA 0.002 4.559 4.556 0.000 0.000 0.268 150 H C 1.349 176.715 175.328 0.063 0.000 0.975 150 H CA 0.543 56.626 56.048 0.057 0.000 1.195 150 H CB 0.388 30.178 29.762 0.047 0.000 1.397 150 H HN 0.398 nan 8.280 nan 0.000 0.572 151 T N 0.172 114.825 114.554 0.165 0.000 2.737 151 T HA -0.121 4.229 4.350 0.000 0.000 0.265 151 T C 2.165 176.922 174.700 0.096 0.000 1.038 151 T CA 2.106 64.278 62.100 0.120 0.000 1.144 151 T CB -0.241 68.691 68.868 0.107 0.000 0.866 151 T HN 0.553 nan 8.240 nan 0.000 0.434 152 T N -1.136 113.472 114.554 0.090 0.000 3.060 152 T HA 0.163 4.513 4.350 0.000 0.000 0.249 152 T C 0.479 175.222 174.700 0.071 0.000 1.079 152 T CA 0.485 62.629 62.100 0.074 0.000 1.013 152 T CB -0.246 68.666 68.868 0.074 0.000 0.975 152 T HN 0.251 nan 8.240 nan 0.000 0.518 153 D N 0.776 121.220 120.400 0.074 0.000 2.812 153 D HA -0.134 4.506 4.640 0.000 0.000 0.237 153 D C -0.924 175.400 176.300 0.040 0.000 1.162 153 D CA 0.819 54.855 54.000 0.061 0.000 0.740 153 D CB -1.482 39.367 40.800 0.082 0.000 1.000 153 D HN 0.492 nan 8.370 nan 0.000 0.416 154 T N 1.511 116.084 114.554 0.033 0.000 2.952 154 T HA 0.598 4.948 4.350 0.000 0.000 0.305 154 T C 0.137 174.869 174.700 0.053 0.000 1.064 154 T CA -0.608 61.535 62.100 0.071 0.000 1.008 154 T CB 1.213 70.159 68.868 0.130 0.000 1.078 154 T HN 0.158 nan 8.240 nan 0.000 0.459 155 I N 4.353 124.947 120.570 0.040 0.000 2.377 155 I HA 0.618 4.788 4.170 0.000 0.000 0.293 155 I C -0.789 175.372 176.117 0.074 0.000 0.987 155 I CA -0.904 60.379 61.300 -0.029 0.000 1.185 155 I CB 1.150 39.123 38.000 -0.045 0.000 1.341 155 I HN 0.715 nan 8.210 nan 0.000 0.455 156 Y N 3.644 123.932 120.300 -0.020 0.000 2.670 156 Y HA 0.799 5.349 4.550 0.000 0.000 0.334 156 Y C -0.829 175.073 175.900 0.004 0.000 1.185 156 Y CA -1.205 56.895 58.100 0.001 0.000 1.053 156 Y CB 1.107 39.577 38.460 0.017 0.000 1.298 156 Y HN 0.537 nan 8.280 nan 0.000 0.459 157 S N 0.900 116.786 115.700 0.310 0.000 2.651 157 S HA 1.019 5.489 4.470 0.000 0.000 0.279 157 S C -1.173 173.609 174.600 0.304 0.000 1.148 157 S CA -0.368 57.963 58.200 0.220 0.000 0.837 157 S CB 1.793 65.046 63.200 0.087 0.000 1.138 157 S HN 1.881 nan 8.310 nan 0.000 0.478 158 A N 0.049 123.040 122.820 0.284 0.000 2.594 158 A HA 0.921 5.241 4.320 0.000 0.000 0.295 158 A C -0.612 177.086 177.584 0.190 0.000 1.071 158 A CA -0.494 51.675 52.037 0.220 0.000 0.685 158 A CB 1.001 20.197 19.000 0.327 0.000 1.285 158 A HN 1.892 nan 8.150 nan 0.000 0.405 159 A N 0.424 123.210 122.820 -0.057 0.000 2.312 159 A HA 0.921 5.241 4.320 0.000 0.000 0.328 159 A C -1.094 176.309 177.584 -0.302 0.000 1.158 159 A CA -0.264 51.766 52.037 -0.013 0.000 0.821 159 A CB 0.316 19.293 19.000 -0.038 0.000 1.170 159 A HN 0.956 nan 8.150 nan 0.000 0.490 160 F N -0.266 119.786 119.950 0.169 0.000 2.601 160 F HA 0.328 4.855 4.527 0.000 0.000 0.309 160 F C 0.623 176.580 175.800 0.263 0.000 1.089 160 F CA -0.620 57.496 58.000 0.193 0.000 0.940 160 F CB 2.351 41.468 39.000 0.195 0.000 1.273 160 F HN 0.669 nan 8.300 nan 0.000 0.450 161 D N 0.697 121.324 120.400 0.378 0.000 2.289 161 D HA -0.025 4.615 4.640 0.000 0.000 0.207 161 D C -0.584 175.786 176.300 0.117 0.000 0.966 161 D CA 1.476 55.601 54.000 0.208 0.000 0.868 161 D CB 0.414 41.314 40.800 0.166 0.000 0.943 161 D HN 0.306 nan 8.370 nan 0.000 0.514 162 Y N -0.686 119.886 120.300 0.452 0.000 2.544 162 Y HA 0.366 4.916 4.550 0.000 0.000 0.342 162 Y C -0.508 175.384 175.900 -0.014 0.000 1.062 162 Y CA -1.018 57.280 58.100 0.330 0.000 1.023 162 Y CB 2.227 40.871 38.460 0.307 0.000 1.308 162 Y HN -0.424 nan 8.280 nan 0.000 0.457 163 V N 3.190 122.967 119.914 -0.228 0.000 2.531 163 V HA 0.457 4.577 4.120 0.000 0.000 0.301 163 V C -0.960 174.795 176.094 -0.566 0.000 1.034 163 V CA -0.908 61.067 62.300 -0.542 0.000 0.865 163 V CB 1.777 33.057 31.823 -0.905 0.000 0.995 163 V HN 0.533 nan 8.190 nan 0.000 0.424 164 V N 4.029 123.697 119.914 -0.410 0.000 2.311 164 V HA 0.227 4.347 4.120 0.000 0.000 0.275 164 V C 0.299 176.135 176.094 -0.430 0.000 1.022 164 V CA -0.474 61.612 62.300 -0.357 0.000 0.830 164 V CB 1.228 32.921 31.823 -0.217 0.000 1.012 164 V HN 1.013 nan 8.190 nan 0.000 0.452 165 C N 6.443 125.386 119.300 -0.595 0.000 2.464 165 C HA 0.384 4.844 4.460 0.000 0.000 0.370 165 C C 0.997 175.948 174.990 -0.065 0.000 1.267 165 C CA -0.221 58.584 59.018 -0.355 0.000 1.781 165 C CB -1.344 26.107 27.740 -0.480 0.000 2.431 165 C HN 0.990 nan 8.230 nan 0.000 0.556 166 C N 4.916 124.206 119.300 -0.018 0.000 2.751 166 C HA 0.216 4.676 4.460 0.000 0.000 0.248 166 C C 1.688 176.717 174.990 0.065 0.000 1.710 166 C CA -0.192 58.839 59.018 0.022 0.000 1.676 166 C CB -1.764 25.950 27.740 -0.045 0.000 3.106 166 C HN 0.987 nan 8.230 nan 0.000 0.502 167 T N -2.056 112.617 114.554 0.198 0.000 3.086 167 T HA 0.464 4.814 4.350 0.000 0.000 0.250 167 T C 1.001 175.823 174.700 0.203 0.000 1.074 167 T CA 0.718 62.933 62.100 0.192 0.000 0.988 167 T CB 0.240 69.315 68.868 0.345 0.000 0.988 167 T HN 1.142 nan 8.240 nan 0.000 0.530 168 G N 2.239 111.146 108.800 0.178 0.000 2.758 168 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 168 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 168 G C -0.239 174.638 174.900 -0.039 0.000 1.389 168 G CA -0.170 44.969 45.100 0.065 0.000 0.845 168 G HN 1.076 nan 8.290 nan 0.000 0.572 169 H N -2.358 116.439 119.070 -0.454 0.000 2.750 169 H HA 0.604 5.160 4.556 0.000 0.000 0.252 169 H C 0.020 174.939 175.328 -0.681 0.000 1.176 169 H CA -0.541 55.086 56.048 -0.701 0.000 0.987 169 H CB 0.236 29.284 29.762 -1.191 0.000 1.810 169 H HN 0.392 nan 8.280 nan 0.000 0.630 170 F N 0.707 120.338 119.950 -0.531 0.000 2.761 170 F HA 0.461 4.988 4.527 0.000 0.000 0.367 170 F C 0.617 175.787 175.800 -1.050 0.000 1.386 170 F CA -0.576 56.846 58.000 -0.964 0.000 1.177 170 F CB 1.189 39.675 39.000 -0.857 0.000 1.092 170 F HN 0.212 nan 8.300 nan 0.000 0.517 171 S N -1.438 114.040 115.700 -0.371 0.000 2.631 171 S HA 0.094 4.564 4.470 0.000 0.000 0.246 171 S C 0.676 175.165 174.600 -0.184 0.000 1.068 171 S CA 0.135 58.176 58.200 -0.265 0.000 0.995 171 S CB 0.722 63.699 63.200 -0.372 0.000 0.944 171 S HN 0.147 nan 8.310 nan 0.000 0.529 172 T N 5.163 119.720 114.554 0.005 0.000 2.770 172 T HA 0.429 4.779 4.350 0.000 0.000 0.297 172 T C -2.930 171.746 174.700 -0.040 0.000 0.997 172 T CA -1.519 60.525 62.100 -0.095 0.000 0.949 172 T CB 1.456 70.280 68.868 -0.073 0.000 0.941 172 T HN 0.016 nan 8.240 nan 0.000 0.457 173 P HA 0.165 nan 4.420 nan 0.000 0.279 173 P C -0.940 176.147 177.300 -0.355 0.000 1.239 173 P CA -0.648 62.048 63.100 -0.674 0.000 0.789 173 P CB 0.378 31.278 31.700 -1.334 0.000 0.933 174 Y N 3.640 123.742 120.300 -0.330 0.000 2.359 174 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 174 Y C -0.375 175.475 175.900 -0.084 0.000 1.058 174 Y CA -0.143 57.877 58.100 -0.134 0.000 1.244 174 Y CB 0.485 38.935 38.460 -0.016 0.000 1.187 174 Y HN 0.083 nan 8.280 nan 0.000 0.510 175 V N 8.812 128.324 119.914 -0.670 0.000 2.558 175 V HA 0.253 4.373 4.120 0.000 0.000 0.261 175 V C -2.217 173.639 176.094 -0.397 0.000 0.958 175 V CA -1.373 60.724 62.300 -0.337 0.000 0.852 175 V CB 0.483 32.200 31.823 -0.177 0.000 1.067 175 V HN 0.740 nan 8.190 nan 0.000 0.468 176 P HA 0.348 nan 4.420 nan 0.000 0.274 176 P C -0.500 176.665 177.300 -0.226 0.000 1.231 176 P CA -0.115 62.755 63.100 -0.384 0.000 0.790 176 P CB 1.735 33.234 31.700 -0.336 0.000 0.951 177 E N 0.769 120.743 120.200 -0.377 0.000 2.214 177 E HA 0.483 4.833 4.350 0.000 0.000 0.274 177 E C -1.282 174.829 176.600 -0.815 0.000 0.977 177 E CA -0.569 55.581 56.400 -0.416 0.000 0.827 177 E CB 0.667 30.206 29.700 -0.267 0.000 1.130 177 E HN 0.279 nan 8.360 nan 0.000 0.394 178 F N 0.980 120.252 119.950 -1.130 0.000 2.577 178 F HA 0.225 4.752 4.527 0.000 0.000 0.318 178 F C 0.274 175.653 175.800 -0.701 0.000 1.065 178 F CA -0.939 56.535 58.000 -0.876 0.000 0.929 178 F CB 1.646 40.086 39.000 -0.933 0.000 1.237 178 F HN 0.412 nan 8.300 nan 0.000 0.468 179 E N 0.826 120.925 120.200 -0.169 0.000 2.480 179 E HA 0.319 4.669 4.350 0.000 0.000 0.258 179 E C 0.858 177.453 176.600 -0.008 0.000 0.984 179 E CA 1.191 57.536 56.400 -0.092 0.000 0.930 179 E CB 0.278 29.938 29.700 -0.066 0.000 0.936 179 E HN 0.887 nan 8.360 nan 0.000 0.466 180 G N 4.490 113.322 108.800 0.053 0.000 2.195 180 G HA2 -0.279 3.681 3.960 0.000 0.000 0.224 180 G HA3 -0.279 3.681 3.960 0.000 0.000 0.224 180 G C 0.542 175.627 174.900 0.308 0.000 0.990 180 G CA 0.099 45.289 45.100 0.150 0.000 0.639 180 G HN 0.574 nan 8.290 nan 0.000 0.514 181 F N 2.414 122.406 119.950 0.071 0.000 2.147 181 F HA -0.090 4.437 4.527 0.000 0.000 0.301 181 F C 2.657 178.529 175.800 0.121 0.000 1.084 181 F CA 1.739 59.795 58.000 0.094 0.000 1.268 181 F CB -0.261 38.783 39.000 0.074 0.000 1.009 181 F HN 0.540 nan 8.300 nan 0.000 0.486 182 E N 0.436 120.792 120.200 0.260 0.000 2.516 182 E HA -0.152 4.198 4.350 0.000 0.000 0.199 182 E C 1.347 178.025 176.600 0.130 0.000 1.069 182 E CA 0.821 57.315 56.400 0.158 0.000 0.876 182 E CB -0.381 29.384 29.700 0.108 0.000 0.843 182 E HN 0.373 nan 8.360 nan 0.000 0.530 183 K N -0.476 120.023 120.400 0.166 0.000 2.399 183 K HA 0.151 4.471 4.320 0.000 0.000 0.196 183 K C 0.220 176.914 176.600 0.156 0.000 1.117 183 K CA -0.450 55.916 56.287 0.133 0.000 0.965 183 K CB 0.276 32.848 32.500 0.120 0.000 0.983 183 K HN -0.006 nan 8.250 nan 0.000 0.531 184 F N 1.299 121.278 119.950 0.049 0.000 2.623 184 F HA 0.035 4.562 4.527 0.000 0.000 0.383 184 F C 1.168 176.963 175.800 -0.008 0.000 1.077 184 F CA 0.239 58.248 58.000 0.014 0.000 1.268 184 F CB 0.949 39.935 39.000 -0.024 0.000 1.053 184 F HN 0.067 nan 8.300 nan 0.000 0.571 185 G N 4.241 112.593 108.800 -0.746 0.000 3.126 185 G HA2 0.326 4.286 3.960 0.000 0.000 0.224 185 G HA3 0.326 4.286 3.960 0.000 0.000 0.224 185 G C 0.546 175.043 174.900 -0.671 0.000 1.142 185 G CA 0.268 45.040 45.100 -0.547 0.000 0.759 185 G HN 1.028 nan 8.290 nan 0.000 0.550 186 G N -0.385 107.622 108.800 -1.322 0.000 2.537 186 G HA2 0.478 4.438 3.960 0.000 0.000 0.297 186 G HA3 0.478 4.438 3.960 0.000 0.000 0.297 186 G C -0.313 174.515 174.900 -0.121 0.000 1.310 186 G CA -0.937 43.821 45.100 -0.570 0.000 1.027 186 G HN 0.280 nan 8.290 nan 0.000 0.505 187 R N -0.785 119.782 120.500 0.112 0.000 2.490 187 R HA 0.385 4.725 4.340 0.000 0.000 0.280 187 R C -0.534 175.885 176.300 0.198 0.000 1.077 187 R CA -0.165 56.028 56.100 0.154 0.000 1.065 187 R CB 0.275 30.689 30.300 0.190 0.000 1.003 187 R HN 0.339 nan 8.270 nan 0.000 0.470 188 I N 6.955 127.577 120.570 0.087 0.000 2.436 188 I HA 0.337 4.507 4.170 0.000 0.000 0.289 188 I C -0.600 175.523 176.117 0.011 0.000 1.010 188 I CA -0.874 60.394 61.300 -0.053 0.000 1.098 188 I CB 1.523 39.378 38.000 -0.241 0.000 1.266 188 I HN 0.539 nan 8.210 nan 0.000 0.434 189 L N 2.885 124.122 121.223 0.023 0.000 2.479 189 L HA 0.636 4.976 4.340 0.000 0.000 0.255 189 L C -0.893 176.038 176.870 0.101 0.000 1.026 189 L CA -0.892 54.008 54.840 0.100 0.000 0.842 189 L CB 2.192 44.347 42.059 0.160 0.000 1.444 189 L HN 0.481 nan 8.230 nan 0.000 0.409 190 H N 0.720 119.830 119.070 0.066 0.000 2.482 190 H HA 0.449 5.005 4.556 0.000 0.000 0.344 190 H C 0.839 176.233 175.328 0.110 0.000 1.151 190 H CA 0.316 56.396 56.048 0.053 0.000 1.300 190 H CB 2.416 32.202 29.762 0.040 0.000 1.494 190 H HN 0.964 nan 8.280 nan 0.000 0.542 191 A N 3.132 125.691 122.820 -0.435 0.000 1.940 191 A HA -0.334 3.986 4.320 0.000 0.000 0.221 191 A C 2.089 179.869 177.584 0.327 0.000 1.190 191 A CA 2.409 54.391 52.037 -0.091 0.000 0.647 191 A CB -1.220 17.665 19.000 -0.192 0.000 0.821 191 A HN 0.956 nan 8.150 nan 0.000 0.457 192 H N -0.217 119.156 119.070 0.505 0.000 2.422 192 H HA -0.098 4.458 4.556 0.000 0.000 0.298 192 H C 0.970 176.481 175.328 0.306 0.000 1.098 192 H CA 1.894 58.233 56.048 0.486 0.000 1.315 192 H CB -0.007 30.051 29.762 0.493 0.000 1.382 192 H HN 0.456 nan 8.280 nan 0.000 0.523 193 D N -0.453 120.112 120.400 0.275 0.000 2.350 193 D HA -0.065 4.575 4.640 0.000 0.000 0.213 193 D C -0.114 176.295 176.300 0.182 0.000 1.031 193 D CA -0.048 54.040 54.000 0.148 0.000 0.861 193 D CB -0.371 40.547 40.800 0.198 0.000 0.926 193 D HN 0.262 nan 8.370 nan 0.000 0.520 194 F N 2.593 122.610 119.950 0.111 0.000 2.571 194 F HA -0.011 4.516 4.527 0.000 0.000 0.384 194 F C 1.243 177.136 175.800 0.156 0.000 1.058 194 F CA 0.257 58.336 58.000 0.131 0.000 1.200 194 F CB 0.521 39.560 39.000 0.064 0.000 1.077 194 F HN -0.301 nan 8.300 nan 0.000 0.558 195 R N 2.560 122.802 120.500 -0.431 0.000 2.171 195 R HA 0.127 4.467 4.340 0.000 0.000 0.171 195 R C -0.465 175.536 176.300 -0.498 0.000 1.662 195 R CA 0.053 55.971 56.100 -0.302 0.000 1.323 195 R CB -0.554 29.697 30.300 -0.082 0.000 1.180 195 R HN 0.506 nan 8.270 nan 0.000 0.474 196 D N 0.819 120.954 120.400 -0.442 0.000 2.329 196 D HA 0.305 4.945 4.640 0.000 0.000 0.232 196 D C 0.553 176.654 176.300 -0.332 0.000 1.088 196 D CA -0.095 53.674 54.000 -0.384 0.000 0.835 196 D CB 1.982 42.652 40.800 -0.217 0.000 1.078 196 D HN 0.243 nan 8.370 nan 0.000 0.495 197 A N 4.554 127.285 122.820 -0.148 0.000 2.024 197 A HA -0.151 4.169 4.320 0.000 0.000 0.220 197 A C 2.275 179.957 177.584 0.164 0.000 1.164 197 A CA 0.912 53.074 52.037 0.208 0.000 0.643 197 A CB -0.447 18.771 19.000 0.363 0.000 0.806 197 A HN 0.765 nan 8.150 nan 0.000 0.451 198 L N -0.579 120.684 121.223 0.068 0.000 2.263 198 L HA -0.239 4.101 4.340 0.000 0.000 0.216 198 L C 2.488 179.317 176.870 -0.067 0.000 1.111 198 L CA 1.660 56.529 54.840 0.048 0.000 0.773 198 L CB -0.566 41.527 42.059 0.057 0.000 0.906 198 L HN 0.639 nan 8.230 nan 0.000 0.439 199 E N 0.592 120.648 120.200 -0.241 0.000 2.209 199 E HA -0.225 4.125 4.350 0.000 0.000 0.196 199 E C 1.179 177.429 176.600 -0.585 0.000 0.993 199 E CA 1.293 57.384 56.400 -0.515 0.000 0.819 199 E CB 0.087 29.283 29.700 -0.840 0.000 0.745 199 E HN 0.523 nan 8.360 nan 0.000 0.477 200 F N 0.608 120.585 119.950 0.045 0.000 2.654 200 F HA 0.283 4.810 4.527 0.000 0.000 0.303 200 F C 0.499 176.323 175.800 0.040 0.000 1.099 200 F CA -0.455 57.573 58.000 0.048 0.000 1.270 200 F CB 0.221 39.264 39.000 0.073 0.000 1.024 200 F HN -0.245 nan 8.300 nan 0.000 0.548 201 K N 1.892 122.375 120.400 0.137 0.000 2.491 201 K HA -0.083 4.237 4.320 0.000 0.000 0.279 201 K C 0.096 176.738 176.600 0.071 0.000 1.026 201 K CA 0.851 57.194 56.287 0.093 0.000 1.070 201 K CB 0.049 32.583 32.500 0.056 0.000 0.887 201 K HN 0.263 nan 8.250 nan 0.000 0.481 202 D N 1.521 121.958 120.400 0.061 0.000 3.068 202 D HA -0.150 4.490 4.640 0.000 0.000 0.218 202 D C -0.833 175.500 176.300 0.055 0.000 1.145 202 D CA 1.172 55.199 54.000 0.045 0.000 0.896 202 D CB -0.757 40.060 40.800 0.028 0.000 1.105 202 D HN 0.567 nan 8.370 nan 0.000 0.423 203 K N -0.450 120.000 120.400 0.082 0.000 2.352 203 K HA 0.611 4.931 4.320 0.000 0.000 0.240 203 K C -0.184 176.447 176.600 0.052 0.000 1.017 203 K CA -0.546 55.792 56.287 0.086 0.000 0.851 203 K CB 1.530 34.121 32.500 0.152 0.000 1.261 203 K HN -0.197 nan 8.250 nan 0.000 0.451 204 T N 0.947 115.522 114.554 0.035 0.000 2.795 204 T HA 0.421 4.771 4.350 0.000 0.000 0.282 204 T C -0.778 173.895 174.700 -0.044 0.000 0.980 204 T CA -0.695 61.398 62.100 -0.011 0.000 1.012 204 T CB 0.952 69.819 68.868 -0.002 0.000 0.936 204 T HN 0.131 nan 8.240 nan 0.000 0.457 205 V N 4.216 124.048 119.914 -0.138 0.000 2.531 205 V HA 0.434 4.554 4.120 0.000 0.000 0.301 205 V C -0.656 175.276 176.094 -0.270 0.000 1.034 205 V CA -0.956 61.200 62.300 -0.239 0.000 0.865 205 V CB 1.799 33.394 31.823 -0.379 0.000 0.995 205 V HN 0.681 nan 8.190 nan 0.000 0.424 206 L N 6.631 127.709 121.223 -0.241 0.000 2.275 206 L HA 0.624 4.964 4.340 0.000 0.000 0.288 206 L C -0.723 175.978 176.870 -0.282 0.000 1.046 206 L CA 0.111 54.818 54.840 -0.221 0.000 0.805 206 L CB 1.009 42.963 42.059 -0.174 0.000 1.193 206 L HN 0.555 nan 8.230 nan 0.000 0.426 207 L N 6.110 127.163 121.223 -0.283 0.000 2.305 207 L HA 0.519 4.859 4.340 0.000 0.000 0.284 207 L C -0.642 176.127 176.870 -0.168 0.000 1.013 207 L CA -0.712 53.963 54.840 -0.274 0.000 0.819 207 L CB 1.761 43.619 42.059 -0.335 0.000 1.227 207 L HN 0.280 nan 8.230 nan 0.000 0.417 208 V N 3.058 122.884 119.914 -0.146 0.000 2.348 208 V HA 0.893 5.013 4.120 0.000 0.000 0.270 208 V C 0.604 176.690 176.094 -0.014 0.000 1.037 208 V CA -0.096 62.157 62.300 -0.080 0.000 0.872 208 V CB 0.488 32.243 31.823 -0.112 0.000 1.002 208 V HN 0.994 nan 8.190 nan 0.000 0.464 209 G N 3.875 112.699 108.800 0.041 0.000 2.347 209 G HA2 0.268 4.228 3.960 0.000 0.000 0.477 209 G HA3 0.268 4.228 3.960 0.000 0.000 0.477 209 G C -0.369 174.588 174.900 0.095 0.000 1.349 209 G CA -0.193 44.955 45.100 0.081 0.000 1.000 209 G HN 1.319 nan 8.290 nan 0.000 0.605 210 S N -1.263 114.499 115.700 0.104 0.000 2.825 210 S HA 0.718 5.188 4.470 0.000 0.000 0.242 210 S C 0.174 174.796 174.600 0.035 0.000 0.980 210 S CA 0.818 59.077 58.200 0.098 0.000 1.107 210 S CB 0.628 63.903 63.200 0.126 0.000 1.172 210 S HN 1.591 nan 8.310 nan 0.000 0.483 211 S N -0.376 115.334 115.700 0.016 0.000 2.993 211 S HA 0.610 5.080 4.470 0.000 0.000 0.281 211 S C 0.530 175.055 174.600 -0.125 0.000 1.033 211 S CA -0.496 57.643 58.200 -0.103 0.000 0.950 211 S CB 0.000 63.207 63.200 0.012 0.000 1.349 211 S HN 0.293 nan 8.310 nan 0.000 0.652 212 Y N 1.211 121.563 120.300 0.087 0.000 2.224 212 Y HA -0.042 4.508 4.550 0.000 0.000 0.289 212 Y C 3.040 179.012 175.900 0.120 0.000 1.146 212 Y CA 1.574 59.733 58.100 0.098 0.000 1.182 212 Y CB -0.758 37.732 38.460 0.050 0.000 0.983 212 Y HN 0.358 nan 8.280 nan 0.000 0.524 213 S N -0.324 115.508 115.700 0.221 0.000 2.359 213 S HA -0.243 4.227 4.470 0.000 0.000 0.224 213 S C 2.359 176.988 174.600 0.048 0.000 1.035 213 S CA 1.184 59.470 58.200 0.144 0.000 1.018 213 S CB -0.644 62.615 63.200 0.098 0.000 0.876 213 S HN 0.526 nan 8.310 nan 0.000 0.448 214 A N 1.230 124.070 122.820 0.034 0.000 1.873 214 A HA -0.132 4.188 4.320 0.000 0.000 0.215 214 A C 1.899 179.537 177.584 0.090 0.000 1.186 214 A CA 1.600 53.634 52.037 -0.005 0.000 0.616 214 A CB -0.724 18.285 19.000 0.015 0.000 0.823 214 A HN 0.577 nan 8.150 nan 0.000 0.442 215 E N -0.618 119.698 120.200 0.193 0.000 2.068 215 E HA -0.299 4.051 4.350 0.000 0.000 0.207 215 E C 1.720 178.519 176.600 0.332 0.000 1.032 215 E CA 1.867 58.466 56.400 0.331 0.000 0.839 215 E CB -0.244 29.619 29.700 0.272 0.000 0.758 215 E HN 0.748 nan 8.360 nan 0.000 0.457 216 D N -0.529 120.026 120.400 0.258 0.000 2.213 216 D HA 0.004 4.644 4.640 0.000 0.000 0.205 216 D C 1.792 178.167 176.300 0.125 0.000 0.961 216 D CA 0.410 54.583 54.000 0.288 0.000 0.853 216 D CB 0.206 41.246 40.800 0.400 0.000 0.967 216 D HN 0.064 nan 8.370 nan 0.000 0.496 217 I N -0.176 120.320 120.570 -0.125 0.000 2.500 217 I HA 0.008 4.178 4.170 0.000 0.000 0.252 217 I C 2.352 178.237 176.117 -0.387 0.000 1.142 217 I CA 0.706 61.684 61.300 -0.537 0.000 1.451 217 I CB -0.159 37.304 38.000 -0.895 0.000 1.093 217 I HN 0.096 nan 8.210 nan 0.000 0.430 218 G N 0.276 108.901 108.800 -0.291 0.000 2.433 218 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 218 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 218 G C 1.735 176.587 174.900 -0.079 0.000 1.186 218 G CA 0.964 45.733 45.100 -0.551 0.000 0.779 218 G HN 0.352 nan 8.290 nan 0.000 0.543 219 S N 0.628 116.576 115.700 0.414 0.000 2.374 219 S HA -0.166 4.304 4.470 0.000 0.000 0.227 219 S C 2.435 177.391 174.600 0.593 0.000 1.037 219 S CA 1.482 60.079 58.200 0.662 0.000 1.024 219 S CB -0.231 63.328 63.200 0.598 0.000 0.861 219 S HN 0.383 nan 8.310 nan 0.000 0.456 220 Q N 0.197 120.241 119.800 0.407 0.000 2.119 220 Q HA 0.021 4.361 4.340 0.000 0.000 0.201 220 Q C 2.506 178.743 176.000 0.394 0.000 0.972 220 Q CA 0.831 56.901 55.803 0.445 0.000 0.847 220 Q CB -0.990 27.988 28.738 0.401 0.000 0.903 220 Q HN 0.562 nan 8.270 nan 0.000 0.433 221 C N 0.307 119.739 119.300 0.220 0.000 2.446 221 C HA -0.134 4.326 4.460 0.000 0.000 0.277 221 C C 2.574 177.674 174.990 0.183 0.000 1.275 221 C CA 0.411 59.536 59.018 0.178 0.000 1.727 221 C CB -1.149 26.564 27.740 -0.045 0.000 2.010 221 C HN 0.541 nan 8.230 nan 0.000 0.486 222 Y N 2.466 122.811 120.300 0.075 0.000 2.070 222 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 222 Y C 2.535 178.500 175.900 0.108 0.000 1.148 222 Y CA 2.396 60.572 58.100 0.125 0.000 1.125 222 Y CB -0.665 37.959 38.460 0.273 0.000 0.975 222 Y HN 0.261 nan 8.280 nan 0.000 0.492 223 K N -1.218 119.131 120.400 -0.085 0.000 2.211 223 K HA -0.222 4.098 4.320 0.000 0.000 0.204 223 K C 0.671 176.964 176.600 -0.511 0.000 1.047 223 K CA 1.789 57.831 56.287 -0.409 0.000 0.935 223 K CB -0.406 31.863 32.500 -0.385 0.000 0.728 223 K HN 0.502 nan 8.250 nan 0.000 0.452 224 Y N -0.661 119.529 120.300 -0.183 0.000 2.584 224 Y HA 0.279 4.829 4.550 0.000 0.000 0.254 224 Y C 0.735 176.577 175.900 -0.097 0.000 1.177 224 Y CA 0.087 58.095 58.100 -0.154 0.000 1.216 224 Y CB 1.460 39.860 38.460 -0.100 0.000 1.172 224 Y HN 0.230 nan 8.280 nan 0.000 0.529 225 G N 0.317 109.095 108.800 -0.037 0.000 2.215 225 G HA2 -0.050 3.910 3.960 0.000 0.000 0.198 225 G HA3 -0.050 3.910 3.960 0.000 0.000 0.198 225 G C 0.105 175.019 174.900 0.024 0.000 1.047 225 G CA -0.258 44.814 45.100 -0.046 0.000 0.747 225 G HN 0.566 nan 8.290 nan 0.000 0.495 226 A N -0.065 122.789 122.820 0.057 0.000 2.425 226 A HA 0.671 4.991 4.320 0.000 0.000 0.249 226 A C 1.450 179.064 177.584 0.050 0.000 1.084 226 A CA 1.091 53.173 52.037 0.074 0.000 0.781 226 A CB 0.534 19.575 19.000 0.068 0.000 1.019 226 A HN 0.593 nan 8.150 nan 0.000 0.490 227 K N 0.899 121.326 120.400 0.045 0.000 1.991 227 K HA -0.113 4.207 4.320 0.000 0.000 0.212 227 K C 0.587 177.212 176.600 0.040 0.000 1.049 227 K CA 1.752 58.062 56.287 0.038 0.000 0.932 227 K CB -0.062 32.457 32.500 0.031 0.000 0.717 227 K HN 0.662 nan 8.250 nan 0.000 0.441 228 K N 0.048 120.455 120.400 0.010 0.000 2.502 228 K HA 0.364 4.684 4.320 0.000 0.000 0.257 228 K C -1.592 174.945 176.600 -0.106 0.000 0.938 228 K CA -0.648 55.632 56.287 -0.012 0.000 0.819 228 K CB 1.468 33.961 32.500 -0.011 0.000 1.333 228 K HN 0.034 nan 8.250 nan 0.000 0.434 229 L N 4.615 125.732 121.223 -0.178 0.000 2.346 229 L HA 0.610 4.950 4.340 0.000 0.000 0.274 229 L C -0.688 175.960 176.870 -0.370 0.000 1.007 229 L CA -1.042 53.533 54.840 -0.442 0.000 0.818 229 L CB 1.773 43.254 42.059 -0.964 0.000 1.284 229 L HN 0.531 nan 8.230 nan 0.000 0.424 230 I N 1.136 121.487 120.570 -0.365 0.000 2.499 230 I HA 0.320 4.490 4.170 0.000 0.000 0.288 230 I C -0.409 175.563 176.117 -0.241 0.000 1.048 230 I CA -0.220 60.938 61.300 -0.238 0.000 1.062 230 I CB 2.273 40.168 38.000 -0.175 0.000 1.238 230 I HN 0.454 nan 8.210 nan 0.000 0.426 231 S N 4.411 120.042 115.700 -0.116 0.000 2.462 231 S HA 0.572 5.042 4.470 0.000 0.000 0.294 231 S C -0.492 174.132 174.600 0.039 0.000 1.144 231 S CA -0.643 57.544 58.200 -0.022 0.000 1.088 231 S CB 1.057 64.324 63.200 0.112 0.000 1.009 231 S HN 0.758 nan 8.310 nan 0.000 0.484 232 C N 2.946 122.281 119.300 0.058 0.000 2.498 232 C HA 0.901 5.361 4.460 0.000 0.000 0.316 232 C C -0.864 174.194 174.990 0.113 0.000 1.209 232 C CA -1.337 57.727 59.018 0.077 0.000 1.518 232 C CB -0.712 27.094 27.740 0.110 0.000 2.147 232 C HN 0.871 nan 8.230 nan 0.000 0.483 233 Y N 0.674 121.014 120.300 0.066 0.000 2.409 233 Y HA 0.715 5.265 4.550 0.000 0.000 0.339 233 Y C 1.126 177.076 175.900 0.083 0.000 1.033 233 Y CA -1.324 56.816 58.100 0.067 0.000 1.094 233 Y CB 0.834 39.326 38.460 0.053 0.000 1.210 233 Y HN 0.881 nan 8.280 nan 0.000 0.456 234 R N 0.850 121.456 120.500 0.178 0.000 2.062 234 R HA -0.014 4.326 4.340 0.000 0.000 0.226 234 R C 0.526 176.936 176.300 0.183 0.000 1.125 234 R CA 2.089 58.264 56.100 0.125 0.000 0.966 234 R CB -0.073 30.310 30.300 0.139 0.000 0.861 234 R HN 0.992 nan 8.270 nan 0.000 0.433 235 T N -0.815 113.901 114.554 0.270 0.000 3.111 235 T HA 0.433 4.783 4.350 0.000 0.000 0.236 235 T C -0.093 174.767 174.700 0.267 0.000 0.984 235 T CA 0.404 62.633 62.100 0.216 0.000 1.195 235 T CB 0.683 69.626 68.868 0.125 0.000 0.929 235 T HN 0.310 nan 8.240 nan 0.000 0.431 236 A N 2.097 125.025 122.820 0.182 0.000 2.515 236 A HA 0.728 5.048 4.320 0.000 0.000 0.298 236 A C -2.982 174.337 177.584 -0.442 0.000 1.059 236 A CA -1.830 50.146 52.037 -0.102 0.000 0.698 236 A CB 1.040 19.987 19.000 -0.089 0.000 1.289 236 A HN 0.060 nan 8.150 nan 0.000 0.404 237 P HA 0.127 nan 4.420 nan 0.000 0.268 237 P C 0.986 178.075 177.300 -0.352 0.000 1.205 237 P CA -0.046 62.549 63.100 -0.843 0.000 0.771 237 P CB 0.428 31.663 31.700 -0.774 0.000 0.858 238 M N 1.574 121.079 119.600 -0.158 0.000 2.144 238 M HA -0.150 4.330 4.480 0.000 0.000 0.260 238 M C 1.694 177.729 176.300 -0.441 0.000 1.067 238 M CA 2.211 57.421 55.300 -0.150 0.000 1.095 238 M CB -1.221 31.511 32.600 0.219 0.000 1.365 238 M HN 0.727 nan 8.290 nan 0.000 0.406 239 G N -0.799 107.814 108.800 -0.312 0.000 2.168 239 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 239 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 239 G C -0.144 174.430 174.900 -0.544 0.000 0.977 239 G CA -0.002 44.864 45.100 -0.391 0.000 0.659 239 G HN 0.403 nan 8.290 nan 0.000 0.533 240 Y N -0.196 119.757 120.300 -0.578 0.000 2.357 240 Y HA 0.511 5.061 4.550 0.000 0.000 0.340 240 Y C 0.956 176.176 175.900 -1.133 0.000 1.260 240 Y CA -0.429 57.114 58.100 -0.929 0.000 1.425 240 Y CB 0.568 38.192 38.460 -1.393 0.000 1.326 240 Y HN 0.049 nan 8.280 nan 0.000 0.580 241 K N 2.358 122.362 120.400 -0.660 0.000 2.273 241 K HA 0.193 4.513 4.320 0.000 0.000 0.287 241 K C -1.759 174.477 176.600 -0.607 0.000 1.089 241 K CA -0.207 55.778 56.287 -0.503 0.000 0.909 241 K CB -0.185 32.152 32.500 -0.272 0.000 1.123 241 K HN 0.491 nan 8.250 nan 0.000 0.473 242 W N 5.069 126.180 121.300 -0.316 0.000 2.359 242 W HA 0.355 5.015 4.660 0.000 0.000 0.344 242 W C -1.533 174.819 176.519 -0.279 0.000 1.170 242 W CA -2.271 54.785 57.345 -0.482 0.000 1.296 242 W CB 0.117 29.078 29.460 -0.832 0.000 1.197 242 W HN 0.532 nan 8.180 nan 0.000 0.618 243 P HA -0.130 nan 4.420 nan 0.000 0.270 243 P C 0.833 178.196 177.300 0.105 0.000 1.216 243 P CA 0.264 63.354 63.100 -0.016 0.000 0.788 243 P CB 0.605 32.157 31.700 -0.246 0.000 0.883 244 E N 1.175 121.442 120.200 0.112 0.000 2.086 244 E HA -0.247 4.103 4.350 0.000 0.000 0.200 244 E C 1.033 177.720 176.600 0.144 0.000 1.012 244 E CA 1.582 58.051 56.400 0.116 0.000 0.812 244 E CB -0.287 29.476 29.700 0.105 0.000 0.743 244 E HN 0.538 nan 8.360 nan 0.000 0.453 245 N N -0.542 118.271 118.700 0.189 0.000 2.322 245 N HA -0.080 4.660 4.740 0.000 0.000 0.216 245 N C -0.582 175.052 175.510 0.207 0.000 1.144 245 N CA 0.078 53.231 53.050 0.173 0.000 0.830 245 N CB -0.089 38.498 38.487 0.168 0.000 1.034 245 N HN 0.100 nan 8.380 nan 0.000 0.484 246 W N 2.434 123.733 121.300 -0.002 0.000 2.619 246 W HA 0.426 5.086 4.660 0.000 0.000 0.327 246 W C -1.611 174.867 176.519 -0.069 0.000 1.027 246 W CA -1.503 55.793 57.345 -0.082 0.000 1.233 246 W CB 1.038 30.415 29.460 -0.140 0.000 1.370 246 W HN 0.146 nan 8.180 nan 0.000 0.453 247 D N 2.235 122.840 120.400 0.342 0.000 2.547 247 D HA 0.405 5.045 4.640 0.000 0.000 0.231 247 D C -1.409 174.983 176.300 0.153 0.000 1.099 247 D CA -0.544 53.580 54.000 0.205 0.000 0.901 247 D CB 2.124 42.976 40.800 0.086 0.000 1.478 247 D HN 0.245 nan 8.370 nan 0.000 0.471 248 E N 0.052 120.329 120.200 0.128 0.000 2.171 248 E HA 0.449 4.799 4.350 0.000 0.000 0.271 248 E C -0.524 176.158 176.600 0.138 0.000 0.916 248 E CA -0.903 55.584 56.400 0.145 0.000 0.774 248 E CB 1.542 31.369 29.700 0.213 0.000 1.128 248 E HN 0.535 nan 8.360 nan 0.000 0.403 249 R N 1.988 122.548 120.500 0.100 0.000 2.836 249 R HA 0.610 4.950 4.340 0.000 0.000 0.269 249 R C -2.940 173.268 176.300 -0.153 0.000 1.010 249 R CA -2.130 53.978 56.100 0.014 0.000 0.930 249 R CB 1.087 31.224 30.300 -0.272 0.000 1.218 249 R HN 0.147 nan 8.270 nan 0.000 0.473 250 P HA 0.006 nan 4.420 nan 0.000 0.274 250 P C -0.754 176.366 177.300 -0.302 0.000 1.264 250 P CA -0.508 62.145 63.100 -0.745 0.000 0.795 250 P CB 0.322 31.808 31.700 -0.356 0.000 1.064 251 N N -0.205 118.339 118.700 -0.260 0.000 2.407 251 N HA -0.005 4.735 4.740 0.000 0.000 0.250 251 N C -0.346 175.193 175.510 0.049 0.000 1.236 251 N CA -0.042 52.971 53.050 -0.061 0.000 0.879 251 N CB -0.379 38.109 38.487 0.002 0.000 1.088 251 N HN 0.281 nan 8.380 nan 0.000 0.450 252 L N 3.557 124.755 121.223 -0.041 0.000 2.593 252 L HA -0.040 4.300 4.340 0.000 0.000 0.287 252 L C 1.112 177.894 176.870 -0.146 0.000 1.243 252 L CA 0.632 55.258 54.840 -0.358 0.000 0.890 252 L CB 0.502 42.149 42.059 -0.686 0.000 1.134 252 L HN 0.511 nan 8.230 nan 0.000 0.502 253 V N 2.228 122.049 119.914 -0.155 0.000 3.485 253 V HA 0.481 4.601 4.120 0.000 0.000 0.280 253 V C 0.153 176.253 176.094 0.011 0.000 1.495 253 V CA 0.461 62.772 62.300 0.018 0.000 1.018 253 V CB -0.385 31.444 31.823 0.011 0.000 0.818 253 V HN 1.063 nan 8.190 nan 0.000 0.436 254 R N -1.212 119.254 120.500 -0.058 0.000 3.012 254 R HA 0.710 5.050 4.340 0.000 0.000 0.287 254 R C -2.577 173.753 176.300 0.049 0.000 0.990 254 R CA -0.422 55.670 56.100 -0.014 0.000 0.839 254 R CB 1.656 31.920 30.300 -0.059 0.000 1.317 254 R HN -0.011 nan 8.270 nan 0.000 0.518 255 V N 1.176 121.153 119.914 0.106 0.000 3.012 255 V HA 0.397 4.517 4.120 0.000 0.000 0.307 255 V C -1.246 174.984 176.094 0.227 0.000 1.166 255 V CA -0.234 62.162 62.300 0.161 0.000 0.974 255 V CB 2.244 34.098 31.823 0.052 0.000 1.040 255 V HN 1.026 nan 8.190 nan 0.000 0.428 256 D N 1.164 121.757 120.400 0.322 0.000 2.658 256 D HA 0.295 4.935 4.640 0.000 0.000 0.243 256 D C 1.131 177.604 176.300 0.288 0.000 1.159 256 D CA 0.271 54.426 54.000 0.258 0.000 1.084 256 D CB 0.252 41.185 40.800 0.222 0.000 1.227 256 D HN 0.317 nan 8.370 nan 0.000 0.636 257 T N -0.807 113.856 114.554 0.183 0.000 2.684 257 T HA -0.224 4.126 4.350 0.000 0.000 0.267 257 T C 0.797 175.564 174.700 0.111 0.000 1.032 257 T CA 2.365 64.532 62.100 0.113 0.000 1.155 257 T CB -0.234 68.671 68.868 0.062 0.000 0.857 257 T HN 0.535 nan 8.240 nan 0.000 0.457 258 E N -1.248 119.069 120.200 0.196 0.000 2.679 258 E HA 0.173 4.523 4.350 0.000 0.000 0.221 258 E C -0.250 176.498 176.600 0.246 0.000 0.928 258 E CA -0.250 56.254 56.400 0.173 0.000 1.296 258 E CB 0.752 30.496 29.700 0.073 0.000 1.235 258 E HN 0.269 nan 8.360 nan 0.000 0.622 259 N N 0.628 119.457 118.700 0.214 0.000 2.312 259 N HA 0.595 5.335 4.740 0.000 0.000 0.296 259 N C -1.129 174.327 175.510 -0.089 0.000 1.193 259 N CA -0.387 52.671 53.050 0.012 0.000 0.773 259 N CB 2.138 40.538 38.487 -0.146 0.000 1.435 259 N HN -0.025 nan 8.380 nan 0.000 0.484 260 A N 1.021 123.664 122.820 -0.294 0.000 2.350 260 A HA 0.722 5.042 4.320 0.000 0.000 0.324 260 A C -1.667 175.484 177.584 -0.721 0.000 1.118 260 A CA -0.461 51.318 52.037 -0.430 0.000 0.783 260 A CB 0.627 19.345 19.000 -0.471 0.000 1.236 260 A HN 0.590 nan 8.150 nan 0.000 0.457 261 Y N 0.435 120.400 120.300 -0.558 0.000 2.409 261 Y HA 0.682 5.232 4.550 0.000 0.000 0.343 261 Y C -0.538 175.011 175.900 -0.585 0.000 0.973 261 Y CA -0.559 57.335 58.100 -0.344 0.000 1.064 261 Y CB 1.740 40.110 38.460 -0.151 0.000 1.207 261 Y HN 0.614 nan 8.280 nan 0.000 0.452 262 F N -0.580 119.409 119.950 0.064 0.000 2.618 262 F HA 0.631 5.158 4.527 0.000 0.000 0.332 262 F C 1.027 176.830 175.800 0.006 0.000 1.061 262 F CA -1.164 56.831 58.000 -0.008 0.000 0.974 262 F CB 1.482 40.446 39.000 -0.060 0.000 1.310 262 F HN 0.526 nan 8.300 nan 0.000 0.491 263 A N -0.084 122.836 122.820 0.168 0.000 2.168 263 A HA -0.084 4.236 4.320 0.000 0.000 0.215 263 A C 1.467 179.095 177.584 0.074 0.000 1.152 263 A CA 1.392 53.477 52.037 0.080 0.000 0.716 263 A CB -0.944 18.070 19.000 0.025 0.000 0.794 263 A HN 0.756 nan 8.150 nan 0.000 0.465 264 D N -1.996 118.458 120.400 0.090 0.000 2.363 264 D HA 0.221 4.861 4.640 0.000 0.000 0.226 264 D C 1.230 177.575 176.300 0.075 0.000 1.020 264 D CA 1.003 55.039 54.000 0.061 0.000 0.892 264 D CB -0.491 40.327 40.800 0.030 0.000 0.900 264 D HN 0.672 nan 8.370 nan 0.000 0.531 265 G N 0.033 108.899 108.800 0.111 0.000 2.241 265 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 265 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 265 G C 0.559 175.543 174.900 0.140 0.000 0.998 265 G CA 0.528 45.696 45.100 0.113 0.000 0.621 265 G HN 0.852 nan 8.290 nan 0.000 0.519 266 S N -0.144 115.639 115.700 0.138 0.000 2.626 266 S HA 0.749 5.219 4.470 0.000 0.000 0.257 266 S C 0.246 174.960 174.600 0.190 0.000 1.288 266 S CA 1.055 59.323 58.200 0.114 0.000 0.980 266 S CB 1.737 64.946 63.200 0.015 0.000 0.975 266 S HN 2.289 nan 8.310 nan 0.000 0.577 267 S N -0.692 115.060 115.700 0.087 0.000 2.578 267 S HA 0.533 5.003 4.470 0.000 0.000 0.285 267 S C -1.310 173.250 174.600 -0.067 0.000 1.126 267 S CA -0.615 57.559 58.200 -0.043 0.000 0.878 267 S CB 0.920 63.871 63.200 -0.415 0.000 1.091 267 S HN 1.196 nan 8.310 nan 0.000 0.450 268 E N 1.629 121.801 120.200 -0.047 0.000 2.456 268 E HA 0.461 4.811 4.350 0.000 0.000 0.278 268 E C -1.434 175.141 176.600 -0.042 0.000 1.034 268 E CA -1.226 55.144 56.400 -0.050 0.000 0.846 268 E CB 1.001 30.690 29.700 -0.019 0.000 1.460 268 E HN 0.489 nan 8.360 nan 0.000 0.463 269 K N 0.927 121.321 120.400 -0.011 0.000 2.382 269 K HA 0.312 4.632 4.320 0.000 0.000 0.275 269 K C -1.147 175.480 176.600 0.046 0.000 1.009 269 K CA -0.114 56.187 56.287 0.024 0.000 0.970 269 K CB 0.916 33.431 32.500 0.025 0.000 0.934 269 K HN 0.390 nan 8.250 nan 0.000 0.479 270 V N 3.808 123.785 119.914 0.104 0.000 2.808 270 V HA 0.100 4.220 4.120 0.000 0.000 0.308 270 V C 0.116 176.355 176.094 0.242 0.000 1.099 270 V CA -0.683 61.691 62.300 0.122 0.000 0.920 270 V CB 2.026 33.878 31.823 0.048 0.000 1.014 270 V HN 0.803 nan 8.190 nan 0.000 0.425 271 D N 2.485 122.988 120.400 0.172 0.000 2.301 271 D HA 0.370 5.010 4.640 0.000 0.000 0.206 271 D C 0.470 176.918 176.300 0.247 0.000 0.979 271 D CA 1.090 55.189 54.000 0.165 0.000 0.874 271 D CB 1.381 42.253 40.800 0.119 0.000 0.968 271 D HN 0.670 nan 8.370 nan 0.000 0.510 272 A N 0.451 123.419 122.820 0.246 0.000 2.555 272 A HA 0.589 4.909 4.320 0.000 0.000 0.297 272 A C -1.444 176.115 177.584 -0.042 0.000 1.060 272 A CA -0.590 51.556 52.037 0.181 0.000 0.710 272 A CB 1.072 20.172 19.000 0.166 0.000 1.282 272 A HN 0.003 nan 8.150 nan 0.000 0.399 273 I N 2.278 122.786 120.570 -0.104 0.000 2.406 273 I HA 0.463 4.633 4.170 0.000 0.000 0.290 273 I C -0.818 175.161 176.117 -0.230 0.000 0.999 273 I CA -0.419 60.719 61.300 -0.270 0.000 1.124 273 I CB 1.863 39.585 38.000 -0.464 0.000 1.289 273 I HN 0.507 nan 8.210 nan 0.000 0.441 274 I N 6.922 127.333 120.570 -0.265 0.000 2.355 274 I HA 0.319 4.489 4.170 0.000 0.000 0.288 274 I C -0.491 175.494 176.117 -0.219 0.000 0.999 274 I CA -0.529 60.627 61.300 -0.240 0.000 1.163 274 I CB 1.334 39.126 38.000 -0.347 0.000 1.316 274 I HN 0.325 nan 8.210 nan 0.000 0.454 275 L N 6.280 127.402 121.223 -0.169 0.000 2.283 275 L HA 0.247 4.587 4.340 0.000 0.000 0.287 275 L C -0.262 176.384 176.870 -0.374 0.000 1.073 275 L CA -0.235 54.518 54.840 -0.145 0.000 0.822 275 L CB 0.494 42.574 42.059 0.035 0.000 1.186 275 L HN 0.718 nan 8.230 nan 0.000 0.436 276 C N 1.251 120.406 119.300 -0.243 0.000 2.626 276 C HA 0.185 4.645 4.460 0.000 0.000 0.356 276 C C 1.617 176.561 174.990 -0.077 0.000 1.398 276 C CA -0.456 58.417 59.018 -0.242 0.000 1.678 276 C CB -1.329 26.319 27.740 -0.154 0.000 2.430 276 C HN 0.865 nan 8.230 nan 0.000 0.561 277 T N -2.105 112.431 114.554 -0.030 0.000 3.145 277 T HA 0.503 4.853 4.350 0.000 0.000 0.255 277 T C 1.017 175.888 174.700 0.285 0.000 1.039 277 T CA 0.613 62.825 62.100 0.186 0.000 0.928 277 T CB 0.318 69.350 68.868 0.273 0.000 1.029 277 T HN 1.076 nan 8.240 nan 0.000 0.554 278 G N 0.811 109.710 108.800 0.164 0.000 2.587 278 G HA2 -0.007 3.953 3.960 0.000 0.000 0.212 278 G HA3 -0.007 3.953 3.960 0.000 0.000 0.212 278 G C -1.180 173.656 174.900 -0.106 0.000 1.327 278 G CA -0.828 44.366 45.100 0.156 0.000 0.898 278 G HN 0.426 nan 8.290 nan 0.000 0.551 279 Y N -0.621 119.878 120.300 0.331 0.000 2.638 279 Y HA 0.734 5.284 4.550 0.000 0.000 0.339 279 Y C 0.874 176.889 175.900 0.192 0.000 1.084 279 Y CA -0.593 57.648 58.100 0.234 0.000 1.068 279 Y CB 1.832 40.450 38.460 0.262 0.000 1.294 279 Y HN 0.801 nan 8.280 nan 0.000 0.480 280 I N -1.524 119.206 120.570 0.267 0.000 2.693 280 I HA 0.564 4.734 4.170 0.000 0.000 0.303 280 I C -1.136 175.045 176.117 0.107 0.000 1.025 280 I CA -1.054 60.364 61.300 0.196 0.000 1.086 280 I CB 1.894 39.967 38.000 0.121 0.000 1.268 280 I HN 0.564 nan 8.210 nan 0.000 0.440 281 H N 3.180 122.251 119.070 0.002 0.000 2.944 281 H HA 0.336 4.892 4.556 0.000 0.000 0.278 281 H C -0.990 174.174 175.328 -0.273 0.000 1.083 281 H CA 0.512 56.470 56.048 -0.149 0.000 1.479 281 H CB -0.250 29.500 29.762 -0.019 0.000 1.486 281 H HN 0.555 nan 8.280 nan 0.000 0.493 282 H N 3.514 122.184 119.070 -0.666 0.000 2.744 282 H HA 0.293 4.849 4.556 0.000 0.000 0.339 282 H C -1.599 173.194 175.328 -0.892 0.000 1.004 282 H CA -1.082 54.644 56.048 -0.537 0.000 1.257 282 H CB 0.178 29.780 29.762 -0.266 0.000 1.552 282 H HN 0.422 nan 8.280 nan 0.000 0.522 283 F N 7.216 126.825 119.950 -0.570 0.000 2.453 283 F HA 0.291 4.818 4.527 0.000 0.000 0.358 283 F C -1.708 173.492 175.800 -1.000 0.000 1.129 283 F CA -2.063 55.408 58.000 -0.882 0.000 1.200 283 F CB 1.488 40.029 39.000 -0.767 0.000 1.431 283 F HN 0.502 nan 8.300 nan 0.000 0.503 284 P HA -0.178 nan 4.420 nan 0.000 0.225 284 P C 1.049 178.175 177.300 -0.291 0.000 1.148 284 P CA 1.179 63.993 63.100 -0.477 0.000 0.779 284 P CB -0.220 31.322 31.700 -0.263 0.000 0.780 285 F N -1.617 118.276 119.950 -0.095 0.000 2.773 285 F HA 0.379 4.906 4.527 0.000 0.000 0.304 285 F C 0.495 176.278 175.800 -0.029 0.000 1.129 285 F CA -0.735 57.217 58.000 -0.080 0.000 1.378 285 F CB -0.867 38.118 39.000 -0.024 0.000 1.095 285 F HN -0.291 nan 8.300 nan 0.000 0.565 286 L N 1.286 122.373 121.223 -0.226 0.000 2.365 286 L HA 0.439 4.779 4.340 0.000 0.000 0.273 286 L C -0.466 176.343 176.870 -0.102 0.000 1.000 286 L CA -1.009 53.765 54.840 -0.110 0.000 0.819 286 L CB 1.519 43.406 42.059 -0.288 0.000 1.284 286 L HN -0.048 nan 8.230 nan 0.000 0.418 287 N N 0.578 119.281 118.700 0.004 0.000 2.366 287 N HA 0.102 4.842 4.740 0.000 0.000 0.277 287 N C 0.246 175.743 175.510 -0.022 0.000 1.275 287 N CA -0.533 52.524 53.050 0.012 0.000 0.964 287 N CB 0.612 39.157 38.487 0.097 0.000 1.167 287 N HN 0.493 nan 8.380 nan 0.000 0.568 288 D N -0.161 120.250 120.400 0.017 0.000 2.350 288 D HA -0.108 4.532 4.640 0.000 0.000 0.216 288 D C 0.944 177.300 176.300 0.094 0.000 0.968 288 D CA 0.638 54.663 54.000 0.041 0.000 0.894 288 D CB -0.146 40.687 40.800 0.055 0.000 0.909 288 D HN 0.537 nan 8.370 nan 0.000 0.520 289 D N 0.069 120.518 120.400 0.081 0.000 2.219 289 D HA -0.130 4.510 4.640 0.000 0.000 0.205 289 D C 1.828 178.273 176.300 0.241 0.000 0.970 289 D CA 0.535 54.620 54.000 0.141 0.000 0.851 289 D CB -0.291 40.569 40.800 0.099 0.000 0.943 289 D HN 0.288 nan 8.370 nan 0.000 0.488 290 L N -0.988 120.170 121.223 -0.108 0.000 2.781 290 L HA 0.211 4.551 4.340 0.000 0.000 0.245 290 L C 1.151 177.270 176.870 -1.253 0.000 1.118 290 L CA -0.400 53.960 54.840 -0.801 0.000 0.918 290 L CB 0.657 42.171 42.059 -0.909 0.000 1.246 290 L HN -0.174 nan 8.230 nan 0.000 0.526 291 R N 1.890 122.016 120.500 -0.622 0.000 2.196 291 R HA 0.246 4.586 4.340 0.000 0.000 0.340 291 R C -0.574 175.473 176.300 -0.422 0.000 1.043 291 R CA -0.673 55.122 56.100 -0.508 0.000 0.883 291 R CB 0.810 30.990 30.300 -0.199 0.000 1.078 291 R HN -0.058 nan 8.270 nan 0.000 0.462 292 L N 5.581 126.426 121.223 -0.629 0.000 2.513 292 L HA 0.127 4.467 4.340 0.000 0.000 0.272 292 L C -1.150 175.711 176.870 -0.016 0.000 1.187 292 L CA 0.568 55.195 54.840 -0.354 0.000 0.895 292 L CB 1.120 42.679 42.059 -0.834 0.000 1.147 292 L HN 0.361 nan 8.230 nan 0.000 0.483 293 V N 5.290 125.222 119.914 0.030 0.000 2.443 293 V HA 0.685 4.805 4.120 0.000 0.000 0.293 293 V C -0.060 175.992 176.094 -0.070 0.000 1.021 293 V CA -0.286 62.026 62.300 0.021 0.000 0.848 293 V CB 1.448 33.304 31.823 0.055 0.000 0.998 293 V HN 0.928 nan 8.190 nan 0.000 0.424 294 T N 3.753 118.206 114.554 -0.167 0.000 2.886 294 T HA 0.321 4.671 4.350 0.000 0.000 0.330 294 T C -1.078 173.472 174.700 -0.250 0.000 1.488 294 T CA -0.754 61.195 62.100 -0.251 0.000 1.054 294 T CB 1.457 70.088 68.868 -0.395 0.000 1.348 294 T HN 0.802 nan 8.240 nan 0.000 0.489 295 N N 2.712 121.331 118.700 -0.136 0.000 2.399 295 N HA 0.152 4.892 4.740 0.000 0.000 0.250 295 N C -0.171 175.311 175.510 -0.047 0.000 1.272 295 N CA -0.379 52.638 53.050 -0.055 0.000 0.928 295 N CB -0.039 38.438 38.487 -0.016 0.000 1.158 295 N HN 0.597 nan 8.380 nan 0.000 0.463 296 N N -0.178 118.604 118.700 0.136 0.000 2.427 296 N HA 0.062 4.802 4.740 0.000 0.000 0.269 296 N C -0.587 175.032 175.510 0.182 0.000 1.235 296 N CA -0.083 53.121 53.050 0.256 0.000 0.934 296 N CB 0.022 38.760 38.487 0.417 0.000 1.121 296 N HN 0.674 nan 8.380 nan 0.000 0.480 297 R N 1.763 122.348 120.500 0.142 0.000 2.762 297 R HA 0.317 4.657 4.340 0.000 0.000 0.271 297 R C 0.016 176.431 176.300 0.191 0.000 1.038 297 R CA -0.898 55.296 56.100 0.156 0.000 0.906 297 R CB 0.306 30.667 30.300 0.101 0.000 1.259 297 R HN 0.215 nan 8.270 nan 0.000 0.457 298 L N -0.406 120.958 121.223 0.235 0.000 2.395 298 L HA 0.185 4.526 4.340 0.000 0.000 0.218 298 L C 0.278 177.383 176.870 0.391 0.000 1.130 298 L CA 0.812 55.848 54.840 0.326 0.000 0.826 298 L CB 0.097 42.340 42.059 0.306 0.000 0.941 298 L HN 0.444 nan 8.230 nan 0.000 0.451 299 W N 1.868 123.214 121.300 0.077 0.000 2.330 299 W HA 0.296 4.956 4.660 0.000 0.000 0.286 299 W C -2.850 173.675 176.519 0.011 0.000 1.019 299 W CA -1.806 55.573 57.345 0.056 0.000 1.485 299 W CB 1.121 30.689 29.460 0.181 0.000 1.457 299 W HN -0.194 nan 8.180 nan 0.000 0.359 300 P HA -0.030 nan 4.420 nan 0.000 0.267 300 P C -0.085 176.939 177.300 -0.460 0.000 1.200 300 P CA 0.127 63.018 63.100 -0.348 0.000 0.772 300 P CB 0.967 32.447 31.700 -0.366 0.000 0.855 301 L N 3.198 124.314 121.223 -0.178 0.000 2.439 301 L HA 0.286 4.626 4.340 0.000 0.000 0.261 301 L C 1.244 178.059 176.870 -0.092 0.000 1.153 301 L CA 0.456 55.257 54.840 -0.064 0.000 0.808 301 L CB -0.485 41.593 42.059 0.031 0.000 1.126 301 L HN 0.576 nan 8.230 nan 0.000 0.460 302 N N 1.719 120.385 118.700 -0.057 0.000 2.994 302 N HA -0.161 4.579 4.740 0.000 0.000 0.246 302 N C -1.274 174.193 175.510 -0.072 0.000 1.061 302 N CA 0.342 53.307 53.050 -0.142 0.000 0.845 302 N CB -0.669 37.658 38.487 -0.267 0.000 1.119 302 N HN 0.395 nan 8.380 nan 0.000 0.551 303 L N 1.991 123.204 121.223 -0.017 0.000 2.457 303 L HA 0.316 4.656 4.340 0.000 0.000 0.266 303 L C -0.285 176.653 176.870 0.113 0.000 0.979 303 L CA -0.732 54.140 54.840 0.052 0.000 0.857 303 L CB 0.907 42.906 42.059 -0.100 0.000 1.213 303 L HN 0.057 nan 8.230 nan 0.000 0.418 304 Y N 5.332 125.698 120.300 0.110 0.000 2.526 304 Y HA 0.038 4.588 4.550 0.000 0.000 0.330 304 Y C 0.942 176.951 175.900 0.182 0.000 1.156 304 Y CA -0.271 57.935 58.100 0.176 0.000 1.419 304 Y CB 0.492 39.065 38.460 0.188 0.000 1.250 304 Y HN 0.505 nan 8.280 nan 0.000 0.540 305 K N 3.983 124.138 120.400 -0.407 0.000 3.016 305 K HA -0.238 4.082 4.320 0.000 0.000 0.262 305 K C 0.960 177.553 176.600 -0.012 0.000 1.043 305 K CA 1.034 57.113 56.287 -0.346 0.000 0.761 305 K CB -2.114 29.900 32.500 -0.810 0.000 1.230 305 K HN 1.401 nan 8.250 nan 0.000 0.485 306 G N -1.672 106.994 108.800 -0.223 0.000 2.168 306 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 306 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 306 G C 0.726 175.593 174.900 -0.056 0.000 0.977 306 G CA 0.612 45.426 45.100 -0.476 0.000 0.659 306 G HN 0.339 nan 8.290 nan 0.000 0.533 307 V N -1.212 118.785 119.914 0.138 0.000 3.161 307 V HA 0.221 4.341 4.120 0.000 0.000 0.228 307 V C 1.182 177.554 176.094 0.463 0.000 1.415 307 V CA 0.814 63.313 62.300 0.331 0.000 1.285 307 V CB 1.031 33.095 31.823 0.402 0.000 1.100 307 V HN 0.207 nan 8.190 nan 0.000 0.478 308 V N 1.927 122.119 119.914 0.464 0.000 2.432 308 V HA 0.135 4.255 4.120 0.000 0.000 0.271 308 V C -0.258 176.038 176.094 0.335 0.000 1.046 308 V CA -0.418 62.106 62.300 0.372 0.000 0.945 308 V CB 0.954 33.044 31.823 0.445 0.000 0.992 308 V HN 0.603 nan 8.190 nan 0.000 0.471 309 W N 5.314 126.663 121.300 0.082 0.000 2.469 309 W HA 0.114 4.774 4.660 0.000 0.000 0.321 309 W C 0.735 177.278 176.519 0.041 0.000 1.415 309 W CA -0.397 57.023 57.345 0.125 0.000 1.308 309 W CB 0.634 30.202 29.460 0.180 0.000 1.368 309 W HN 0.810 nan 8.180 nan 0.000 0.546 310 E N 2.505 122.479 120.200 -0.377 0.000 2.204 310 E HA -0.207 4.143 4.350 0.000 0.000 0.194 310 E C 1.269 177.600 176.600 -0.449 0.000 0.989 310 E CA 1.094 57.289 56.400 -0.341 0.000 0.824 310 E CB 0.189 29.750 29.700 -0.232 0.000 0.756 310 E HN 0.464 nan 8.360 nan 0.000 0.477 311 D N 0.626 120.545 120.400 -0.802 0.000 2.264 311 D HA -0.078 4.562 4.640 0.000 0.000 0.208 311 D C 0.465 176.625 176.300 -0.234 0.000 0.966 311 D CA 0.923 54.634 54.000 -0.482 0.000 0.864 311 D CB 0.034 40.572 40.800 -0.437 0.000 0.933 311 D HN 0.009 nan 8.370 nan 0.000 0.499 312 N N -0.456 118.175 118.700 -0.116 0.000 2.732 312 N HA 0.076 4.816 4.740 0.000 0.000 0.247 312 N C -2.706 172.833 175.510 0.048 0.000 1.305 312 N CA -1.208 51.827 53.050 -0.026 0.000 0.762 312 N CB 1.413 39.861 38.487 -0.065 0.000 1.361 312 N HN -0.226 nan 8.380 nan 0.000 0.545 313 P HA 0.135 nan 4.420 nan 0.000 0.258 313 P C 0.118 177.340 177.300 -0.130 0.000 1.403 313 P CA 0.322 63.378 63.100 -0.072 0.000 0.826 313 P CB 0.015 31.702 31.700 -0.021 0.000 1.414 314 K N -1.109 119.288 120.400 -0.006 0.000 2.372 314 K HA 0.194 4.514 4.320 0.000 0.000 0.200 314 K C -0.110 176.575 176.600 0.141 0.000 1.022 314 K CA -0.133 56.278 56.287 0.207 0.000 1.125 314 K CB 0.119 32.749 32.500 0.217 0.000 0.855 314 K HN 0.094 nan 8.250 nan 0.000 0.524 315 F N 0.576 120.293 119.950 -0.388 0.000 2.520 315 F HA 0.459 4.986 4.527 0.000 0.000 0.322 315 F C -0.985 174.426 175.800 -0.647 0.000 1.103 315 F CA -1.056 56.687 58.000 -0.428 0.000 0.926 315 F CB 0.949 39.769 39.000 -0.301 0.000 1.154 315 F HN -0.229 nan 8.300 nan 0.000 0.453 316 F N 3.994 123.694 119.950 -0.417 0.000 2.588 316 F HA 0.524 5.051 4.527 0.000 0.000 0.314 316 F C -1.447 174.121 175.800 -0.388 0.000 1.069 316 F CA -1.123 56.782 58.000 -0.158 0.000 0.931 316 F CB 1.686 40.634 39.000 -0.086 0.000 1.260 316 F HN 0.241 nan 8.300 nan 0.000 0.465 317 Y N 2.694 123.112 120.300 0.196 0.000 2.350 317 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 317 Y C -0.541 175.436 175.900 0.127 0.000 0.961 317 Y CA -1.048 57.111 58.100 0.098 0.000 1.100 317 Y CB 1.455 39.971 38.460 0.093 0.000 1.179 317 Y HN 0.193 nan 8.280 nan 0.000 0.454 318 I N 2.549 123.266 120.570 0.245 0.000 2.359 318 I HA 0.365 4.535 4.170 0.000 0.000 0.294 318 I C 1.000 177.231 176.117 0.189 0.000 0.987 318 I CA -0.650 60.770 61.300 0.199 0.000 1.225 318 I CB 0.854 38.911 38.000 0.094 0.000 1.366 318 I HN 0.918 nan 8.210 nan 0.000 0.466 319 G N 5.859 114.823 108.800 0.273 0.000 2.160 319 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 319 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 319 G C 0.621 175.715 174.900 0.324 0.000 1.022 319 G CA -0.119 45.168 45.100 0.311 0.000 0.741 319 G HN 0.479 nan 8.290 nan 0.000 0.508 320 M N -0.805 118.923 119.600 0.214 0.000 2.495 320 M HA 0.191 4.671 4.480 0.000 0.000 0.237 320 M C 1.211 177.407 176.300 -0.174 0.000 1.131 320 M CA 0.694 56.000 55.300 0.010 0.000 1.032 320 M CB -0.176 32.419 32.600 -0.007 0.000 1.513 320 M HN 0.361 nan 8.290 nan 0.000 0.488 321 Q N 1.075 120.917 119.800 0.070 0.000 2.443 321 Q HA 0.121 4.461 4.340 0.000 0.000 0.232 321 Q C -0.130 176.057 176.000 0.312 0.000 1.026 321 Q CA 0.101 55.970 55.803 0.110 0.000 0.924 321 Q CB 0.327 29.161 28.738 0.159 0.000 1.256 321 Q HN 0.059 nan 8.270 nan 0.000 0.519 322 D N 0.181 120.783 120.400 0.338 0.000 2.368 322 D HA -0.007 4.633 4.640 0.000 0.000 0.240 322 D C -0.904 175.646 176.300 0.417 0.000 1.169 322 D CA 0.221 54.497 54.000 0.460 0.000 0.906 322 D CB 0.630 41.653 40.800 0.372 0.000 1.187 322 D HN 0.279 nan 8.370 nan 0.000 0.435 323 Q N 2.279 122.277 119.800 0.330 0.000 2.456 323 Q HA 0.256 4.596 4.340 0.000 0.000 0.252 323 Q C -0.334 175.673 176.000 0.011 0.000 1.042 323 Q CA -0.578 55.391 55.803 0.277 0.000 0.766 323 Q CB 1.081 30.054 28.738 0.391 0.000 1.196 323 Q HN 0.643 nan 8.270 nan 0.000 0.504 324 W N 0.852 122.234 121.300 0.136 0.000 2.768 324 W HA 0.087 4.747 4.660 -0.000 0.000 0.302 324 W C 0.173 176.657 176.519 -0.058 0.000 1.080 324 W CA 0.048 57.331 57.345 -0.104 0.000 1.611 324 W CB -0.018 29.355 29.460 -0.147 0.000 1.179 324 W HN 0.466 nan 8.180 nan 0.000 0.512 325 Y N 1.550 122.028 120.300 0.298 0.000 2.459 325 Y HA 0.078 4.628 4.550 0.000 0.000 0.349 325 Y C 1.512 177.445 175.900 0.054 0.000 1.266 325 Y CA 0.680 58.932 58.100 0.253 0.000 1.483 325 Y CB 0.542 39.155 38.460 0.254 0.000 1.362 325 Y HN -0.010 nan 8.280 nan 0.000 0.628 326 S N -0.502 115.201 115.700 0.005 0.000 4.585 326 S HA 0.078 4.548 4.470 0.000 0.000 0.155 326 S C 1.290 175.403 174.600 -0.811 0.000 0.954 326 S CA -0.161 57.829 58.200 -0.349 0.000 1.213 326 S CB -0.318 62.828 63.200 -0.091 0.000 1.901 326 S HN 0.322 nan 8.310 nan 0.000 0.805 327 F N 4.990 124.679 119.950 -0.436 0.000 2.095 327 F HA 0.002 4.529 4.527 0.000 0.000 0.298 327 F C 2.320 178.054 175.800 -0.109 0.000 1.104 327 F CA 1.697 59.581 58.000 -0.195 0.000 1.232 327 F CB -1.777 37.169 39.000 -0.091 0.000 0.987 327 F HN 0.624 nan 8.300 nan 0.000 0.475 328 N N -0.100 118.655 118.700 0.091 0.000 2.457 328 N HA -0.142 4.598 4.740 0.000 0.000 0.180 328 N C 1.557 177.062 175.510 -0.008 0.000 1.050 328 N CA 0.895 53.978 53.050 0.056 0.000 0.906 328 N CB -0.860 37.594 38.487 -0.054 0.000 0.968 328 N HN 0.366 nan 8.380 nan 0.000 0.445 329 M N -0.510 119.069 119.600 -0.036 0.000 2.175 329 M HA 0.001 4.481 4.480 0.000 0.000 0.264 329 M C 0.682 176.998 176.300 0.027 0.000 1.063 329 M CA 1.466 56.740 55.300 -0.044 0.000 1.119 329 M CB -0.046 32.570 32.600 0.027 0.000 1.377 329 M HN 0.050 nan 8.290 nan 0.000 0.415 330 F N 0.734 120.802 119.950 0.196 0.000 2.206 330 F HA -0.120 4.407 4.527 0.000 0.000 0.298 330 F C 1.975 177.821 175.800 0.076 0.000 1.090 330 F CA 0.762 58.862 58.000 0.165 0.000 1.323 330 F CB -1.489 37.639 39.000 0.215 0.000 1.028 330 F HN 0.189 nan 8.300 nan 0.000 0.492 331 D N 0.601 121.092 120.400 0.152 0.000 2.092 331 D HA -0.178 4.462 4.640 0.000 0.000 0.193 331 D C 2.429 178.532 176.300 -0.328 0.000 0.994 331 D CA 1.735 55.668 54.000 -0.112 0.000 0.828 331 D CB -0.800 39.679 40.800 -0.534 0.000 0.963 331 D HN 0.183 nan 8.370 nan 0.000 0.450 332 A N 0.650 123.192 122.820 -0.463 0.000 1.917 332 A HA -0.294 4.026 4.320 0.000 0.000 0.219 332 A C 2.121 179.644 177.584 -0.102 0.000 1.182 332 A CA 1.932 53.730 52.037 -0.398 0.000 0.633 332 A CB -0.710 18.095 19.000 -0.325 0.000 0.819 332 A HN 0.296 nan 8.150 nan 0.000 0.448 333 Q N -0.900 118.904 119.800 0.007 0.000 2.046 333 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 333 Q C 2.478 178.565 176.000 0.145 0.000 0.975 333 Q CA 1.299 57.177 55.803 0.125 0.000 0.836 333 Q CB -0.370 28.495 28.738 0.212 0.000 0.896 333 Q HN 0.682 nan 8.270 nan 0.000 0.428 334 A N 0.607 123.511 122.820 0.140 0.000 1.902 334 A HA -0.172 4.148 4.320 0.000 0.000 0.217 334 A C 1.756 179.317 177.584 -0.038 0.000 1.181 334 A CA 0.834 52.892 52.037 0.034 0.000 0.623 334 A CB -1.012 18.021 19.000 0.054 0.000 0.818 334 A HN 0.536 nan 8.150 nan 0.000 0.443 335 W N -1.489 119.695 121.300 -0.192 0.000 2.342 335 W HA -0.224 4.436 4.660 -0.000 0.000 0.297 335 W C 2.205 178.635 176.519 -0.149 0.000 1.213 335 W CA 1.627 58.866 57.345 -0.177 0.000 1.251 335 W CB -0.424 28.988 29.460 -0.080 0.000 1.136 335 W HN 0.622 nan 8.180 nan 0.000 0.526 336 Y N 0.971 121.289 120.300 0.030 0.000 2.220 336 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 336 Y C 2.442 178.279 175.900 -0.105 0.000 1.129 336 Y CA 2.250 60.337 58.100 -0.021 0.000 1.161 336 Y CB -0.860 37.591 38.460 -0.015 0.000 0.997 336 Y HN -0.142 nan 8.280 nan 0.000 0.522 337 A N 1.197 123.895 122.820 -0.204 0.000 1.940 337 A HA -0.239 4.081 4.320 0.000 0.000 0.219 337 A C 2.419 179.588 177.584 -0.692 0.000 1.176 337 A CA 1.893 53.609 52.037 -0.535 0.000 0.631 337 A CB -0.903 17.794 19.000 -0.504 0.000 0.814 337 A HN 0.578 nan 8.150 nan 0.000 0.446 338 R N -0.389 119.722 120.500 -0.647 0.000 2.080 338 R HA -0.198 4.142 4.340 0.000 0.000 0.236 338 R C 1.421 177.387 176.300 -0.557 0.000 1.137 338 R CA 2.117 57.702 56.100 -0.857 0.000 0.943 338 R CB -0.449 29.172 30.300 -1.132 0.000 0.846 338 R HN 0.421 nan 8.270 nan 0.000 0.431 339 D N 0.082 120.229 120.400 -0.422 0.000 2.144 339 D HA -0.140 4.500 4.640 0.000 0.000 0.200 339 D C 1.856 177.998 176.300 -0.265 0.000 0.978 339 D CA 1.275 55.106 54.000 -0.281 0.000 0.833 339 D CB -0.273 40.423 40.800 -0.174 0.000 0.961 339 D HN 0.216 nan 8.370 nan 0.000 0.470 340 V N 0.522 120.211 119.914 -0.376 0.000 2.295 340 V HA -0.234 3.886 4.120 0.000 0.000 0.246 340 V C 2.097 178.080 176.094 -0.186 0.000 1.049 340 V CA 1.409 63.569 62.300 -0.233 0.000 1.024 340 V CB -0.573 31.153 31.823 -0.162 0.000 0.648 340 V HN 0.168 nan 8.190 nan 0.000 0.447 341 I N -0.361 119.992 120.570 -0.363 0.000 2.264 341 I HA -0.264 3.906 4.170 0.000 0.000 0.248 341 I C 2.589 178.518 176.117 -0.314 0.000 1.111 341 I CA 2.370 63.369 61.300 -0.502 0.000 1.382 341 I CB -0.228 37.413 38.000 -0.598 0.000 1.060 341 I HN 0.331 nan 8.210 nan 0.000 0.418 342 M N -0.320 119.160 119.600 -0.200 0.000 2.561 342 M HA 0.133 4.613 4.480 0.000 0.000 0.238 342 M C 1.369 177.634 176.300 -0.059 0.000 1.131 342 M CA 0.696 55.935 55.300 -0.101 0.000 1.046 342 M CB 0.418 32.968 32.600 -0.084 0.000 1.532 342 M HN 0.461 nan 8.290 nan 0.000 0.497 343 G N 0.791 109.559 108.800 -0.054 0.000 2.176 343 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 343 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 343 G C 0.911 175.808 174.900 -0.005 0.000 0.979 343 G CA 0.332 45.430 45.100 -0.004 0.000 0.641 343 G HN 0.439 nan 8.290 nan 0.000 0.530 344 R N -0.722 119.759 120.500 -0.031 0.000 2.200 344 R HA 0.370 4.710 4.340 0.000 0.000 0.208 344 R C 0.854 177.158 176.300 0.008 0.000 1.033 344 R CA 0.687 56.779 56.100 -0.013 0.000 1.000 344 R CB 0.139 30.422 30.300 -0.028 0.000 0.906 344 R HN 0.415 nan 8.270 nan 0.000 0.462 345 L N 2.406 123.627 121.223 -0.004 0.000 2.470 345 L HA 0.372 4.712 4.340 0.000 0.000 0.253 345 L C -2.353 174.555 176.870 0.063 0.000 1.163 345 L CA -2.099 52.765 54.840 0.039 0.000 0.932 345 L CB 1.566 43.637 42.059 0.020 0.000 1.213 345 L HN -0.106 nan 8.230 nan 0.000 0.485 346 P HA 0.137 nan 4.420 nan 0.000 0.272 346 P C -0.617 176.754 177.300 0.119 0.000 1.223 346 P CA -0.512 62.641 63.100 0.088 0.000 0.784 346 P CB 1.130 32.874 31.700 0.073 0.000 0.923 347 L N 3.565 124.856 121.223 0.113 0.000 2.375 347 L HA 0.448 4.788 4.340 0.000 0.000 0.271 347 L C -1.553 175.331 176.870 0.022 0.000 1.107 347 L CA -1.681 53.219 54.840 0.100 0.000 0.806 347 L CB -0.822 41.286 42.059 0.082 0.000 1.146 347 L HN 0.421 nan 8.230 nan 0.000 0.447 348 P HA 0.343 nan 4.420 nan 0.000 0.293 348 P C -0.706 176.532 177.300 -0.104 0.000 1.304 348 P CA -0.652 62.408 63.100 -0.067 0.000 0.767 348 P CB 0.364 32.020 31.700 -0.073 0.000 1.247 349 S N -0.954 114.705 115.700 -0.069 0.000 2.596 349 S HA 0.070 4.540 4.470 0.000 0.000 0.260 349 S C 1.285 175.829 174.600 -0.095 0.000 1.336 349 S CA -0.167 57.996 58.200 -0.062 0.000 0.993 349 S CB 0.353 63.532 63.200 -0.035 0.000 0.923 349 S HN 0.482 nan 8.310 nan 0.000 0.567 350 K N 0.586 120.939 120.400 -0.078 0.000 2.026 350 K HA -0.140 4.180 4.320 0.000 0.000 0.208 350 K C 2.201 178.759 176.600 -0.070 0.000 1.048 350 K CA 1.729 57.962 56.287 -0.089 0.000 0.929 350 K CB -0.402 32.051 32.500 -0.078 0.000 0.713 350 K HN 0.779 nan 8.250 nan 0.000 0.439 351 E N 0.369 120.542 120.200 -0.046 0.000 2.114 351 E HA -0.258 4.092 4.350 0.000 0.000 0.199 351 E C 1.876 178.468 176.600 -0.013 0.000 1.008 351 E CA 1.911 58.296 56.400 -0.024 0.000 0.810 351 E CB -0.010 29.681 29.700 -0.015 0.000 0.739 351 E HN 0.430 nan 8.360 nan 0.000 0.456 352 E N -0.073 120.110 120.200 -0.028 0.000 2.107 352 E HA -0.132 4.218 4.350 0.000 0.000 0.191 352 E C 2.131 178.728 176.600 -0.006 0.000 0.982 352 E CA 0.800 57.196 56.400 -0.007 0.000 0.809 352 E CB -0.049 29.645 29.700 -0.011 0.000 0.756 352 E HN 0.300 nan 8.360 nan 0.000 0.459 353 M N 0.632 120.157 119.600 -0.124 0.000 2.117 353 M HA -0.169 4.311 4.480 0.000 0.000 0.262 353 M C 2.161 178.538 176.300 0.129 0.000 1.065 353 M CA 1.349 56.563 55.300 -0.143 0.000 1.114 353 M CB -0.192 32.208 32.600 -0.333 0.000 1.361 353 M HN -0.115 nan 8.290 nan 0.000 0.408 354 K N 0.803 121.239 120.400 0.061 0.000 2.002 354 K HA -0.052 4.268 4.320 0.000 0.000 0.209 354 K C 2.012 178.685 176.600 0.123 0.000 1.048 354 K CA 1.796 58.135 56.287 0.087 0.000 0.930 354 K CB -0.636 31.881 32.500 0.028 0.000 0.714 354 K HN 0.317 nan 8.250 nan 0.000 0.438 355 A N 0.514 123.393 122.820 0.098 0.000 1.972 355 A HA -0.222 4.098 4.320 0.000 0.000 0.219 355 A C 1.942 179.612 177.584 0.143 0.000 1.169 355 A CA 2.150 54.244 52.037 0.095 0.000 0.635 355 A CB -0.725 18.313 19.000 0.064 0.000 0.810 355 A HN 0.460 nan 8.150 nan 0.000 0.446 356 D N -0.832 119.703 120.400 0.225 0.000 2.084 356 D HA -0.094 4.546 4.640 0.000 0.000 0.196 356 D C 2.115 178.656 176.300 0.401 0.000 0.985 356 D CA 1.561 55.758 54.000 0.329 0.000 0.826 356 D CB 0.047 41.148 40.800 0.501 0.000 0.978 356 D HN 0.324 nan 8.370 nan 0.000 0.456 357 S N -0.394 115.569 115.700 0.440 0.000 2.400 357 S HA -0.185 4.285 4.470 0.000 0.000 0.232 357 S C 1.842 176.674 174.600 0.387 0.000 1.025 357 S CA 0.981 59.508 58.200 0.544 0.000 0.993 357 S CB -0.321 63.184 63.200 0.507 0.000 0.808 357 S HN 0.383 nan 8.310 nan 0.000 0.478 358 M N 1.291 121.032 119.600 0.236 0.000 2.175 358 M HA -0.065 4.415 4.480 0.000 0.000 0.264 358 M C 2.044 178.376 176.300 0.053 0.000 1.063 358 M CA 1.448 56.832 55.300 0.140 0.000 1.119 358 M CB -0.291 32.365 32.600 0.093 0.000 1.377 358 M HN 0.336 nan 8.290 nan 0.000 0.415 359 A N -0.481 122.347 122.820 0.012 0.000 1.969 359 A HA -0.168 4.152 4.320 0.000 0.000 0.218 359 A C 1.605 179.004 177.584 -0.308 0.000 1.169 359 A CA 1.267 53.220 52.037 -0.141 0.000 0.635 359 A CB -1.245 17.649 19.000 -0.176 0.000 0.810 359 A HN 0.806 nan 8.150 nan 0.000 0.445 360 W N -0.345 120.735 121.300 -0.366 0.000 2.388 360 W HA -0.049 4.611 4.660 0.000 0.000 0.294 360 W C 2.436 178.611 176.519 -0.573 0.000 1.212 360 W CA 1.444 58.336 57.345 -0.754 0.000 1.271 360 W CB -0.042 28.302 29.460 -1.859 0.000 1.126 360 W HN 0.337 nan 8.180 nan 0.000 0.535 361 R N 1.162 121.564 120.500 -0.164 0.000 2.093 361 R HA -0.082 4.258 4.340 0.000 0.000 0.224 361 R C 1.623 177.931 176.300 0.012 0.000 1.101 361 R CA 1.869 58.005 56.100 0.059 0.000 0.979 361 R CB -0.719 29.730 30.300 0.248 0.000 0.877 361 R HN 0.175 nan 8.270 nan 0.000 0.441 362 E N 0.189 120.373 120.200 -0.027 0.000 2.058 362 E HA -0.250 4.100 4.350 0.000 0.000 0.194 362 E C 1.807 178.367 176.600 -0.066 0.000 0.997 362 E CA 1.725 58.099 56.400 -0.044 0.000 0.801 362 E CB -0.111 29.553 29.700 -0.060 0.000 0.746 362 E HN 0.173 nan 8.360 nan 0.000 0.450 363 K N 1.272 121.618 120.400 -0.090 0.000 2.057 363 K HA -0.196 4.124 4.320 0.000 0.000 0.207 363 K C 2.031 178.563 176.600 -0.113 0.000 1.049 363 K CA 1.464 57.711 56.287 -0.066 0.000 0.931 363 K CB -0.014 32.462 32.500 -0.040 0.000 0.714 363 K HN 0.068 nan 8.250 nan 0.000 0.440 364 E N 0.411 120.507 120.200 -0.174 0.000 2.097 364 E HA -0.224 4.126 4.350 0.000 0.000 0.196 364 E C 1.693 178.171 176.600 -0.204 0.000 1.000 364 E CA 1.469 57.626 56.400 -0.405 0.000 0.804 364 E CB -0.134 29.445 29.700 -0.202 0.000 0.740 364 E HN 0.369 nan 8.360 nan 0.000 0.454 365 L N 0.423 121.590 121.223 -0.093 0.000 2.456 365 L HA -0.093 4.247 4.340 0.000 0.000 0.224 365 L C 2.426 179.258 176.870 -0.064 0.000 1.148 365 L CA 0.796 55.603 54.840 -0.055 0.000 0.825 365 L CB -0.213 41.833 42.059 -0.022 0.000 0.937 365 L HN 0.140 nan 8.230 nan 0.000 0.450 366 T N -0.191 114.311 114.554 -0.086 0.000 2.995 366 T HA 0.022 4.372 4.350 0.000 0.000 0.269 366 T C 0.720 175.371 174.700 -0.082 0.000 1.091 366 T CA 0.295 62.349 62.100 -0.076 0.000 1.128 366 T CB -0.029 68.793 68.868 -0.075 0.000 0.891 366 T HN -0.124 nan 8.240 nan 0.000 0.492 367 L N 1.855 123.011 121.223 -0.112 0.000 2.361 367 L HA 0.183 4.523 4.340 0.000 0.000 0.278 367 L C 1.073 177.899 176.870 -0.075 0.000 1.113 367 L CA 0.355 55.126 54.840 -0.116 0.000 0.849 367 L CB 0.865 42.818 42.059 -0.176 0.000 1.155 367 L HN -0.019 nan 8.230 nan 0.000 0.452 368 V N 0.911 120.783 119.914 -0.070 0.000 2.599 368 V HA 0.092 4.212 4.120 0.000 0.000 0.237 368 V C 1.063 177.131 176.094 -0.045 0.000 1.081 368 V CA 1.004 63.276 62.300 -0.046 0.000 1.107 368 V CB 0.124 31.922 31.823 -0.043 0.000 0.808 368 V HN 0.867 nan 8.190 nan 0.000 0.486 369 T N -1.650 112.857 114.554 -0.078 0.000 2.902 369 T HA 0.610 4.960 4.350 0.000 0.000 0.280 369 T C 1.259 175.878 174.700 -0.135 0.000 0.992 369 T CA 0.133 62.182 62.100 -0.084 0.000 1.015 369 T CB 1.788 70.597 68.868 -0.099 0.000 1.044 369 T HN 0.287 nan 8.240 nan 0.000 0.520 370 A N 0.481 123.249 122.820 -0.087 0.000 1.917 370 A HA -0.158 4.162 4.320 0.000 0.000 0.219 370 A C 2.261 179.471 177.584 -0.624 0.000 1.182 370 A CA 2.156 54.096 52.037 -0.161 0.000 0.633 370 A CB -1.222 17.843 19.000 0.108 0.000 0.819 370 A HN 1.042 nan 8.150 nan 0.000 0.448 371 E N -0.333 119.552 120.200 -0.525 0.000 2.106 371 E HA -0.214 4.136 4.350 0.000 0.000 0.192 371 E C 1.912 177.998 176.600 -0.857 0.000 0.984 371 E CA 1.237 57.092 56.400 -0.909 0.000 0.806 371 E CB -0.133 29.374 29.700 -0.322 0.000 0.750 371 E HN 0.767 nan 8.360 nan 0.000 0.458 372 E N 0.084 120.002 120.200 -0.471 0.000 2.077 372 E HA -0.219 4.131 4.350 0.000 0.000 0.193 372 E C 2.169 178.553 176.600 -0.360 0.000 0.989 372 E CA 1.406 57.616 56.400 -0.317 0.000 0.800 372 E CB -0.095 29.492 29.700 -0.188 0.000 0.746 372 E HN 0.361 nan 8.360 nan 0.000 0.452 373 M N 0.242 119.550 119.600 -0.485 0.000 2.065 373 M HA -0.198 4.282 4.480 0.000 0.000 0.259 373 M C 2.494 178.444 176.300 -0.583 0.000 1.071 373 M CA 1.836 56.864 55.300 -0.454 0.000 1.109 373 M CB -0.647 31.739 32.600 -0.356 0.000 1.313 373 M HN 0.268 nan 8.290 nan 0.000 0.408 374 Y N -0.808 118.939 120.300 -0.922 0.000 2.293 374 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 374 Y C 2.240 178.122 175.900 -0.029 0.000 1.137 374 Y CA 1.284 59.029 58.100 -0.592 0.000 1.202 374 Y CB -2.084 35.834 38.460 -0.904 0.000 0.990 374 Y HN 0.084 nan 8.280 nan 0.000 0.537 375 T N 0.579 115.043 114.554 -0.151 0.000 2.708 375 T HA -0.267 4.083 4.350 0.000 0.000 0.266 375 T C 1.517 176.288 174.700 0.119 0.000 1.037 375 T CA 1.886 64.023 62.100 0.062 0.000 1.146 375 T CB -0.784 68.051 68.868 -0.054 0.000 0.865 375 T HN 0.626 nan 8.240 nan 0.000 0.435 376 Y N 1.577 121.859 120.300 -0.030 0.000 2.128 376 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 376 Y C 2.757 178.765 175.900 0.180 0.000 1.154 376 Y CA 1.943 60.086 58.100 0.071 0.000 1.149 376 Y CB -0.279 38.209 38.460 0.046 0.000 0.976 376 Y HN 0.178 nan 8.280 nan 0.000 0.505 377 Q N -0.324 119.692 119.800 0.360 0.000 2.124 377 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 377 Q C 2.395 178.422 176.000 0.045 0.000 0.977 377 Q CA 1.492 57.486 55.803 0.318 0.000 0.850 377 Q CB -0.556 28.454 28.738 0.454 0.000 0.901 377 Q HN 0.650 nan 8.270 nan 0.000 0.429 378 G N 0.362 109.154 108.800 -0.013 0.000 2.422 378 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 378 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 378 G C 0.957 175.799 174.900 -0.096 0.000 1.146 378 G CA 1.005 46.002 45.100 -0.172 0.000 0.769 378 G HN 0.350 nan 8.290 nan 0.000 0.547 379 D N -0.744 119.655 120.400 -0.001 0.000 2.183 379 D HA -0.082 4.558 4.640 0.000 0.000 0.203 379 D C 1.893 178.250 176.300 0.094 0.000 0.969 379 D CA 0.575 54.589 54.000 0.022 0.000 0.842 379 D CB -0.203 40.603 40.800 0.010 0.000 0.957 379 D HN 0.403 nan 8.370 nan 0.000 0.484 380 Y N 1.535 121.785 120.300 -0.083 0.000 2.163 380 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 380 Y C 2.120 177.882 175.900 -0.231 0.000 1.136 380 Y CA 1.166 59.106 58.100 -0.267 0.000 1.147 380 Y CB -0.449 37.779 38.460 -0.387 0.000 0.987 380 Y HN -0.133 nan 8.280 nan 0.000 0.509 381 I N 0.143 120.479 120.570 -0.390 0.000 2.226 381 I HA -0.298 3.872 4.170 0.000 0.000 0.245 381 I C 2.461 178.368 176.117 -0.350 0.000 1.100 381 I CA 1.588 62.609 61.300 -0.465 0.000 1.374 381 I CB -0.455 37.325 38.000 -0.367 0.000 1.057 381 I HN 0.258 nan 8.210 nan 0.000 0.413 382 Q N 1.479 121.118 119.800 -0.268 0.000 2.002 382 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 382 Q C 2.017 177.917 176.000 -0.166 0.000 0.988 382 Q CA 2.203 57.880 55.803 -0.209 0.000 0.843 382 Q CB -0.525 28.127 28.738 -0.145 0.000 0.908 382 Q HN 0.424 nan 8.270 nan 0.000 0.420 383 N N -0.423 118.195 118.700 -0.137 0.000 2.094 383 N HA -0.200 4.540 4.740 0.000 0.000 0.191 383 N C 1.773 177.163 175.510 -0.199 0.000 1.023 383 N CA 1.696 54.681 53.050 -0.108 0.000 0.857 383 N CB -0.194 38.295 38.487 0.004 0.000 1.013 383 N HN 0.361 nan 8.380 nan 0.000 0.426 384 L N 1.209 122.222 121.223 -0.349 0.000 2.005 384 L HA -0.122 4.218 4.340 0.000 0.000 0.207 384 L C 2.622 179.400 176.870 -0.152 0.000 1.072 384 L CA 1.148 55.781 54.840 -0.346 0.000 0.744 384 L CB -0.527 41.230 42.059 -0.505 0.000 0.895 384 L HN 0.259 nan 8.230 nan 0.000 0.433 385 I N -2.824 117.665 120.570 -0.135 0.000 2.493 385 I HA -0.197 3.973 4.170 0.000 0.000 0.254 385 I C 1.556 177.678 176.117 0.007 0.000 1.160 385 I CA 1.332 62.620 61.300 -0.018 0.000 1.445 385 I CB -0.569 37.457 38.000 0.043 0.000 1.086 385 I HN 0.153 nan 8.210 nan 0.000 0.433 386 D N 1.592 121.973 120.400 -0.032 0.000 2.263 386 D HA -0.113 4.527 4.640 0.000 0.000 0.208 386 D C 2.074 178.393 176.300 0.031 0.000 0.971 386 D CA 1.407 55.404 54.000 -0.006 0.000 0.867 386 D CB -0.160 40.628 40.800 -0.020 0.000 0.929 386 D HN 0.517 nan 8.370 nan 0.000 0.492 387 M N -0.779 118.850 119.600 0.049 0.000 2.556 387 M HA 0.049 4.529 4.480 0.000 0.000 0.245 387 M C 0.428 176.809 176.300 0.134 0.000 1.128 387 M CA 0.576 55.938 55.300 0.104 0.000 1.069 387 M CB 0.616 33.309 32.600 0.156 0.000 1.469 387 M HN -0.263 nan 8.290 nan 0.000 0.494 388 T N -0.083 114.552 114.554 0.135 0.000 2.901 388 T HA 0.145 4.495 4.350 0.000 0.000 0.293 388 T C 0.068 174.873 174.700 0.175 0.000 1.084 388 T CA -0.712 61.502 62.100 0.189 0.000 1.008 388 T CB 1.763 70.790 68.868 0.264 0.000 1.170 388 T HN 0.275 nan 8.240 nan 0.000 0.509 389 D N 0.081 120.620 120.400 0.231 0.000 2.363 389 D HA -0.077 4.563 4.640 0.000 0.000 0.226 389 D C 0.351 176.746 176.300 0.159 0.000 1.020 389 D CA 0.005 54.115 54.000 0.185 0.000 0.892 389 D CB -0.473 40.437 40.800 0.183 0.000 0.900 389 D HN 0.433 nan 8.370 nan 0.000 0.531 390 Y N 1.982 122.251 120.300 -0.052 0.000 2.620 390 Y HA 0.206 4.756 4.550 0.000 0.000 0.330 390 Y C -2.067 173.726 175.900 -0.178 0.000 1.186 390 Y CA -1.985 55.848 58.100 -0.446 0.000 1.467 390 Y CB 0.432 38.419 38.460 -0.789 0.000 1.262 390 Y HN -0.124 nan 8.280 nan 0.000 0.550 391 P HA 0.051 nan 4.420 nan 0.000 0.271 391 P C -1.017 176.222 177.300 -0.103 0.000 1.220 391 P CA -0.097 62.827 63.100 -0.293 0.000 0.768 391 P CB 0.588 32.067 31.700 -0.369 0.000 0.848 392 S N 3.533 119.226 115.700 -0.012 0.000 2.585 392 S HA 0.639 5.109 4.470 0.000 0.000 0.273 392 S C -0.212 174.445 174.600 0.095 0.000 1.339 392 S CA -0.303 57.906 58.200 0.014 0.000 1.028 392 S CB -0.220 62.952 63.200 -0.047 0.000 0.906 392 S HN 0.415 nan 8.310 nan 0.000 0.528 393 F N -1.158 118.790 119.950 -0.003 0.000 2.692 393 F HA 0.633 5.160 4.527 0.000 0.000 0.320 393 F C -0.797 175.022 175.800 0.031 0.000 1.123 393 F CA -1.478 56.527 58.000 0.008 0.000 0.961 393 F CB 0.624 39.637 39.000 0.021 0.000 1.383 393 F HN 0.429 nan 8.300 nan 0.000 0.483 394 D N 1.550 122.045 120.400 0.160 0.000 2.402 394 D HA 0.275 4.915 4.640 0.000 0.000 0.235 394 D C 0.827 177.150 176.300 0.037 0.000 1.226 394 D CA 0.319 54.345 54.000 0.042 0.000 0.918 394 D CB 0.579 41.432 40.800 0.089 0.000 1.043 394 D HN 0.628 nan 8.370 nan 0.000 0.506 395 I N 5.180 125.665 120.570 -0.141 0.000 2.193 395 I HA -0.088 4.082 4.170 0.000 0.000 0.240 395 I C -0.791 175.401 176.117 0.124 0.000 1.084 395 I CA 0.353 61.641 61.300 -0.020 0.000 1.365 395 I CB -0.684 37.214 38.000 -0.171 0.000 1.064 395 I HN 0.344 nan 8.210 nan 0.000 0.410 396 P HA -0.259 nan 4.420 nan 0.000 0.217 396 P C 1.266 178.631 177.300 0.108 0.000 1.151 396 P CA 2.053 65.210 63.100 0.094 0.000 0.849 396 P CB -0.054 31.677 31.700 0.052 0.000 0.787 397 A N -1.708 121.166 122.820 0.091 0.000 2.067 397 A HA -0.078 4.242 4.320 0.000 0.000 0.217 397 A C 2.090 179.712 177.584 0.063 0.000 1.156 397 A CA 1.721 53.805 52.037 0.078 0.000 0.683 397 A CB -1.524 17.518 19.000 0.070 0.000 0.808 397 A HN 0.151 nan 8.150 nan 0.000 0.455 398 T N 1.059 115.681 114.554 0.114 0.000 2.777 398 T HA -0.121 4.229 4.350 0.000 0.000 0.266 398 T C 1.776 176.468 174.700 -0.013 0.000 1.040 398 T CA 1.393 63.505 62.100 0.020 0.000 1.141 398 T CB -0.378 68.615 68.868 0.207 0.000 0.868 398 T HN 0.499 nan 8.240 nan 0.000 0.444 399 N N 1.384 120.222 118.700 0.230 0.000 2.094 399 N HA -0.088 4.652 4.740 0.000 0.000 0.191 399 N C 1.850 177.466 175.510 0.176 0.000 1.023 399 N CA 0.974 54.221 53.050 0.328 0.000 0.857 399 N CB -0.226 38.505 38.487 0.407 0.000 1.013 399 N HN 0.200 nan 8.380 nan 0.000 0.426 400 K N 0.626 121.092 120.400 0.110 0.000 2.032 400 K HA 0.002 4.322 4.320 0.000 0.000 0.209 400 K C 2.090 178.689 176.600 -0.002 0.000 1.048 400 K CA 1.126 57.455 56.287 0.071 0.000 0.927 400 K CB -1.170 31.373 32.500 0.072 0.000 0.712 400 K HN 0.276 nan 8.250 nan 0.000 0.441 401 T N 1.356 115.854 114.554 -0.094 0.000 2.699 401 T HA -0.134 4.216 4.350 0.000 0.000 0.268 401 T C 1.808 176.298 174.700 -0.351 0.000 1.036 401 T CA 1.295 63.251 62.100 -0.240 0.000 1.147 401 T CB -0.366 68.267 68.868 -0.392 0.000 0.862 401 T HN 0.009 nan 8.240 nan 0.000 0.446 402 F N 0.957 120.691 119.950 -0.361 0.000 2.095 402 F HA -0.033 4.494 4.527 0.000 0.000 0.298 402 F C 2.177 177.874 175.800 -0.172 0.000 1.104 402 F CA 0.422 58.149 58.000 -0.455 0.000 1.232 402 F CB -1.078 37.215 39.000 -1.180 0.000 0.987 402 F HN 0.058 nan 8.300 nan 0.000 0.475 403 L N 0.315 121.541 121.223 0.005 0.000 2.012 403 L HA -0.226 4.114 4.340 0.000 0.000 0.210 403 L C 2.189 178.975 176.870 -0.141 0.000 1.073 403 L CA 1.901 56.732 54.840 -0.014 0.000 0.748 403 L CB -0.858 41.219 42.059 0.030 0.000 0.891 403 L HN 0.176 nan 8.230 nan 0.000 0.431 404 E N -1.467 118.709 120.200 -0.040 0.000 2.038 404 E HA -0.308 4.042 4.350 0.000 0.000 0.195 404 E C 1.810 178.306 176.600 -0.173 0.000 1.000 404 E CA 1.650 57.997 56.400 -0.087 0.000 0.803 404 E CB -0.522 29.247 29.700 0.116 0.000 0.750 404 E HN 0.672 nan 8.360 nan 0.000 0.448 405 W N 2.309 123.521 121.300 -0.147 0.000 2.290 405 W HA -0.301 4.359 4.660 0.000 0.000 0.323 405 W C 2.072 178.569 176.519 -0.037 0.000 1.260 405 W CA 1.746 59.081 57.345 -0.017 0.000 1.266 405 W CB -0.213 29.200 29.460 -0.078 0.000 1.149 405 W HN -0.140 nan 8.180 nan 0.000 0.482 406 K N -0.260 120.061 120.400 -0.132 0.000 2.059 406 K HA -0.250 4.070 4.320 0.000 0.000 0.212 406 K C 1.960 178.429 176.600 -0.220 0.000 1.050 406 K CA 2.439 58.540 56.287 -0.310 0.000 0.927 406 K CB -1.320 31.087 32.500 -0.155 0.000 0.714 406 K HN 0.528 nan 8.250 nan 0.000 0.447 407 H N -1.366 117.608 119.070 -0.159 0.000 2.357 407 H HA -0.058 4.498 4.556 0.000 0.000 0.301 407 H C 2.121 177.380 175.328 -0.116 0.000 1.082 407 H CA 1.372 57.337 56.048 -0.139 0.000 1.342 407 H CB -0.056 29.624 29.762 -0.138 0.000 1.389 407 H HN 0.492 nan 8.280 nan 0.000 0.511 408 H N 0.408 119.476 119.070 -0.002 0.000 2.387 408 H HA -0.099 4.457 4.556 0.000 0.000 0.299 408 H C 2.139 177.408 175.328 -0.099 0.000 1.099 408 H CA 0.896 56.868 56.048 -0.126 0.000 1.315 408 H CB 0.208 29.776 29.762 -0.325 0.000 1.380 408 H HN 0.232 nan 8.280 nan 0.000 0.513 409 K N 0.909 121.214 120.400 -0.158 0.000 2.026 409 K HA -0.121 4.199 4.320 0.000 0.000 0.208 409 K C 2.158 178.611 176.600 -0.244 0.000 1.048 409 K CA 0.934 56.980 56.287 -0.401 0.000 0.929 409 K CB 0.007 32.007 32.500 -0.833 0.000 0.713 409 K HN 0.174 nan 8.250 nan 0.000 0.439 410 K N 1.112 121.481 120.400 -0.051 0.000 2.074 410 K HA -0.213 4.107 4.320 0.000 0.000 0.209 410 K C 2.005 178.605 176.600 0.000 0.000 1.048 410 K CA 1.681 58.001 56.287 0.056 0.000 0.926 410 K CB -0.016 32.517 32.500 0.055 0.000 0.713 410 K HN 0.218 nan 8.250 nan 0.000 0.444 411 E N 0.036 120.241 120.200 0.009 0.000 2.051 411 E HA -0.138 4.212 4.350 0.000 0.000 0.192 411 E C 0.511 177.098 176.600 -0.022 0.000 0.991 411 E CA 0.794 57.200 56.400 0.010 0.000 0.799 411 E CB 0.086 29.828 29.700 0.071 0.000 0.748 411 E HN 0.085 nan 8.360 nan 0.000 0.449 412 N N -0.599 118.083 118.700 -0.030 0.000 2.812 412 N HA -0.007 4.733 4.740 0.000 0.000 0.262 412 N C -0.222 175.218 175.510 -0.117 0.000 1.241 412 N CA -0.172 52.830 53.050 -0.081 0.000 0.854 412 N CB 0.643 39.116 38.487 -0.024 0.000 1.506 412 N HN -0.055 nan 8.380 nan 0.000 0.576 413 I N 2.664 123.052 120.570 -0.304 0.000 2.381 413 I HA -0.156 4.014 4.170 0.000 0.000 0.255 413 I C 1.511 177.542 176.117 -0.143 0.000 1.140 413 I CA 1.534 62.597 61.300 -0.396 0.000 1.404 413 I CB 0.138 37.618 38.000 -0.866 0.000 1.075 413 I HN 0.626 nan 8.210 nan 0.000 0.433 414 M N -0.972 118.545 119.600 -0.138 0.000 2.509 414 M HA 0.113 4.593 4.480 0.000 0.000 0.250 414 M C 1.631 177.839 176.300 -0.154 0.000 1.132 414 M CA 1.148 56.391 55.300 -0.095 0.000 1.080 414 M CB -1.126 31.507 32.600 0.056 0.000 1.408 414 M HN 0.486 nan 8.290 nan 0.000 0.484 415 T N -3.577 110.900 114.554 -0.129 0.000 3.058 415 T HA 0.088 4.438 4.350 0.000 0.000 0.278 415 T C 1.298 175.929 174.700 -0.114 0.000 0.974 415 T CA -0.423 61.608 62.100 -0.116 0.000 0.893 415 T CB -0.770 68.088 68.868 -0.016 0.000 1.138 415 T HN 0.217 nan 8.240 nan 0.000 0.529 416 F N 2.623 122.491 119.950 -0.136 0.000 2.192 416 F HA 0.140 4.667 4.527 0.000 0.000 0.301 416 F C 2.033 177.746 175.800 -0.143 0.000 1.079 416 F CA 0.637 58.617 58.000 -0.033 0.000 1.303 416 F CB -0.590 38.331 39.000 -0.131 0.000 1.024 416 F HN -0.002 nan 8.300 nan 0.000 0.494 417 R N 0.546 120.253 120.500 -1.321 0.000 2.328 417 R HA -0.080 4.260 4.340 0.000 0.000 0.207 417 R C 0.648 176.756 176.300 -0.320 0.000 1.056 417 R CA 0.981 56.309 56.100 -1.286 0.000 1.016 417 R CB -0.534 29.000 30.300 -1.277 0.000 0.872 417 R HN 0.424 nan 8.270 nan 0.000 0.471 418 D N -0.371 119.930 120.400 -0.165 0.000 2.328 418 D HA 0.023 4.663 4.640 0.000 0.000 0.221 418 D C 0.400 176.588 176.300 -0.187 0.000 1.072 418 D CA 0.396 54.351 54.000 -0.075 0.000 0.850 418 D CB 0.205 40.935 40.800 -0.116 0.000 0.922 418 D HN 0.298 nan 8.370 nan 0.000 0.516 419 H N -0.024 119.035 119.070 -0.019 0.000 2.490 419 H HA 0.453 5.009 4.556 0.000 0.000 0.354 419 H C 0.069 175.337 175.328 -0.101 0.000 1.365 419 H CA -0.034 55.940 56.048 -0.124 0.000 1.413 419 H CB 1.372 30.937 29.762 -0.328 0.000 1.631 419 H HN -0.182 nan 8.280 nan 0.000 0.607 420 S N -0.253 115.281 115.700 -0.277 0.000 2.546 420 S HA 0.504 4.974 4.470 0.000 0.000 0.274 420 S C -1.542 172.656 174.600 -0.669 0.000 1.121 420 S CA -0.680 57.319 58.200 -0.336 0.000 0.887 420 S CB 1.300 64.428 63.200 -0.119 0.000 1.094 420 S HN 0.425 nan 8.310 nan 0.000 0.474 421 Y N 0.546 120.880 120.300 0.057 0.000 2.609 421 Y HA 0.605 5.155 4.550 0.000 0.000 0.342 421 Y C 0.135 176.022 175.900 -0.021 0.000 1.058 421 Y CA -1.483 56.630 58.100 0.023 0.000 1.055 421 Y CB 1.213 39.656 38.460 -0.028 0.000 1.292 421 Y HN 0.592 nan 8.280 nan 0.000 0.476 422 R N -0.034 120.553 120.500 0.144 0.000 2.368 422 R HA 0.610 4.950 4.340 0.000 0.000 0.302 422 R C -0.243 176.086 176.300 0.047 0.000 1.002 422 R CA -0.796 55.346 56.100 0.071 0.000 0.929 422 R CB 1.609 31.945 30.300 0.059 0.000 1.073 422 R HN 0.604 nan 8.270 nan 0.000 0.464 423 S N 3.245 118.966 115.700 0.035 0.000 2.544 423 S HA 0.003 4.473 4.470 0.000 0.000 0.290 423 S C 1.174 175.797 174.600 0.039 0.000 1.276 423 S CA -0.719 57.502 58.200 0.037 0.000 1.075 423 S CB 0.285 63.522 63.200 0.062 0.000 0.849 423 S HN 0.616 nan 8.310 nan 0.000 0.494 424 L N 4.884 126.128 121.223 0.034 0.000 2.478 424 L HA 0.045 4.385 4.340 0.000 0.000 0.223 424 L C 1.867 178.780 176.870 0.072 0.000 1.140 424 L CA 0.887 55.767 54.840 0.067 0.000 0.842 424 L CB -1.278 40.846 42.059 0.108 0.000 0.953 424 L HN 0.705 nan 8.230 nan 0.000 0.452 425 M N -0.796 118.829 119.600 0.041 0.000 2.357 425 M HA 0.020 4.500 4.480 0.000 0.000 0.266 425 M C 2.096 178.417 176.300 0.035 0.000 1.095 425 M CA 1.518 56.836 55.300 0.031 0.000 1.156 425 M CB -1.140 31.459 32.600 -0.001 0.000 1.365 425 M HN 0.378 nan 8.290 nan 0.000 0.447 426 T N -4.226 110.352 114.554 0.040 0.000 2.999 426 T HA 0.446 4.796 4.350 0.000 0.000 0.247 426 T C 1.559 176.280 174.700 0.036 0.000 1.012 426 T CA 1.019 63.142 62.100 0.037 0.000 1.048 426 T CB 0.573 69.467 68.868 0.043 0.000 1.020 426 T HN 0.439 nan 8.240 nan 0.000 0.478 427 G N 1.845 110.668 108.800 0.039 0.000 2.232 427 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 427 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 427 G C 0.418 175.337 174.900 0.032 0.000 0.996 427 G CA 0.261 45.382 45.100 0.036 0.000 0.626 427 G HN 1.284 nan 8.290 nan 0.000 0.509 428 T N 0.557 115.130 114.554 0.031 0.000 2.867 428 T HA 0.546 4.896 4.350 0.000 0.000 0.297 428 T C 0.887 175.600 174.700 0.022 0.000 0.989 428 T CA -0.144 61.971 62.100 0.025 0.000 1.159 428 T CB 1.076 69.960 68.868 0.026 0.000 0.928 428 T HN 0.239 nan 8.240 nan 0.000 0.538 429 M N 2.560 122.170 119.600 0.016 0.000 2.243 429 M HA 0.385 4.865 4.480 0.000 0.000 0.341 429 M C 0.631 176.928 176.300 -0.006 0.000 1.130 429 M CA -0.401 54.905 55.300 0.010 0.000 1.162 429 M CB 0.738 33.342 32.600 0.007 0.000 1.497 429 M HN 0.987 nan 8.290 nan 0.000 0.456 430 A N 6.324 129.134 122.820 -0.017 0.000 2.327 430 A HA 0.685 5.005 4.320 0.000 0.000 0.283 430 A C -2.282 175.281 177.584 -0.035 0.000 1.127 430 A CA -1.251 50.762 52.037 -0.040 0.000 0.810 430 A CB -0.207 18.757 19.000 -0.060 0.000 1.066 430 A HN 0.514 nan 8.150 nan 0.000 0.492 431 P HA 0.153 nan 4.420 nan 0.000 0.274 431 P C -0.574 176.713 177.300 -0.022 0.000 1.231 431 P CA -0.527 62.555 63.100 -0.031 0.000 0.790 431 P CB 0.617 32.296 31.700 -0.035 0.000 0.951 432 K N 1.724 122.112 120.400 -0.021 0.000 2.489 432 K HA -0.054 4.266 4.320 0.000 0.000 0.278 432 K C 0.390 176.999 176.600 0.015 0.000 1.000 432 K CA 0.002 56.286 56.287 -0.005 0.000 1.012 432 K CB -0.088 32.395 32.500 -0.028 0.000 0.903 432 K HN 0.543 nan 8.250 nan 0.000 0.485 433 H N 2.149 121.180 119.070 -0.064 0.000 2.836 433 H HA -0.053 4.503 4.556 0.000 0.000 0.368 433 H C 0.999 176.258 175.328 -0.116 0.000 1.164 433 H CA 0.819 56.769 56.048 -0.162 0.000 1.425 433 H CB 0.746 30.422 29.762 -0.144 0.000 1.414 433 H HN 0.744 nan 8.280 nan 0.000 0.614 434 H N -0.131 118.430 119.070 -0.848 0.000 2.543 434 H HA 0.101 4.657 4.556 0.000 0.000 0.286 434 H C -0.386 174.732 175.328 -0.351 0.000 1.037 434 H CA 0.909 56.630 56.048 -0.545 0.000 1.250 434 H CB -0.052 29.410 29.762 -0.501 0.000 1.373 434 H HN 0.336 nan 8.280 nan 0.000 0.580 435 T N 1.533 115.970 114.554 -0.195 0.000 3.032 435 T HA 0.340 4.690 4.350 0.000 0.000 0.312 435 T C -2.901 171.901 174.700 0.170 0.000 1.078 435 T CA -1.439 60.717 62.100 0.093 0.000 1.028 435 T CB 2.464 71.473 68.868 0.235 0.000 1.091 435 T HN -0.026 nan 8.240 nan 0.000 0.457 436 P HA 0.108 nan 4.420 nan 0.000 0.270 436 P C 0.148 177.548 177.300 0.168 0.000 1.223 436 P CA -0.513 62.667 63.100 0.134 0.000 0.785 436 P CB 0.792 32.530 31.700 0.063 0.000 0.923 437 W N 3.102 124.379 121.300 -0.037 0.000 2.333 437 W HA -0.203 4.457 4.660 0.000 0.000 0.316 437 W C 1.846 178.252 176.519 -0.189 0.000 1.215 437 W CA 1.253 58.480 57.345 -0.197 0.000 1.278 437 W CB -0.856 28.370 29.460 -0.390 0.000 1.154 437 W HN 0.306 nan 8.180 nan 0.000 0.486 438 I N 0.888 121.367 120.570 -0.151 0.000 2.567 438 I HA -0.261 3.909 4.170 0.000 0.000 0.257 438 I C 1.479 177.342 176.117 -0.423 0.000 1.184 438 I CA 2.089 63.149 61.300 -0.399 0.000 1.451 438 I CB -0.419 37.570 38.000 -0.020 0.000 1.089 438 I HN -0.007 nan 8.210 nan 0.000 0.441 439 D N 0.701 120.955 120.400 -0.243 0.000 2.392 439 D HA 0.214 4.854 4.640 0.000 0.000 0.206 439 D C 1.073 177.291 176.300 -0.136 0.000 1.046 439 D CA 0.494 54.387 54.000 -0.179 0.000 0.865 439 D CB 0.212 40.968 40.800 -0.074 0.000 0.969 439 D HN 0.350 nan 8.370 nan 0.000 0.509 440 A N 1.436 124.198 122.820 -0.098 0.000 2.906 440 A HA 0.126 4.446 4.320 0.000 0.000 0.289 440 A C 1.155 178.768 177.584 0.049 0.000 1.675 440 A CA -0.122 51.987 52.037 0.120 0.000 1.372 440 A CB -0.410 18.867 19.000 0.463 0.000 1.091 440 A HN 0.006 nan 8.150 nan 0.000 0.579 441 L N 0.578 121.783 121.223 -0.030 0.000 2.179 441 L HA 0.041 4.381 4.340 0.000 0.000 0.208 441 L C 0.977 177.926 176.870 0.131 0.000 1.096 441 L CA 1.143 55.923 54.840 -0.101 0.000 0.779 441 L CB -0.268 41.675 42.059 -0.192 0.000 0.922 441 L HN 0.584 nan 8.230 nan 0.000 0.443 442 D N 0.012 120.532 120.400 0.201 0.000 2.343 442 D HA -0.007 4.633 4.640 0.000 0.000 0.255 442 D C 0.274 176.788 176.300 0.356 0.000 1.187 442 D CA -0.037 54.117 54.000 0.257 0.000 0.875 442 D CB 1.114 42.035 40.800 0.202 0.000 1.136 442 D HN 0.249 nan 8.370 nan 0.000 0.469 443 D N 0.744 121.380 120.400 0.394 0.000 2.328 443 D HA -0.044 4.596 4.640 0.000 0.000 0.221 443 D C 0.432 176.848 176.300 0.193 0.000 1.072 443 D CA -0.339 53.892 54.000 0.385 0.000 0.850 443 D CB -0.280 40.818 40.800 0.498 0.000 0.922 443 D HN 0.146 nan 8.370 nan 0.000 0.516 444 S N 0.311 116.125 115.700 0.190 0.000 2.584 444 S HA 0.124 4.594 4.470 0.000 0.000 0.273 444 S C 1.344 176.039 174.600 0.158 0.000 1.311 444 S CA -0.927 57.367 58.200 0.157 0.000 1.034 444 S CB 1.421 64.715 63.200 0.156 0.000 0.939 444 S HN 0.067 nan 8.310 nan 0.000 0.513 445 L N 1.929 123.246 121.223 0.158 0.000 2.034 445 L HA -0.189 4.151 4.340 0.000 0.000 0.217 445 L C 2.234 179.236 176.870 0.219 0.000 1.077 445 L CA 2.784 57.739 54.840 0.193 0.000 0.769 445 L CB -1.767 40.426 42.059 0.224 0.000 0.890 445 L HN 1.109 nan 8.230 nan 0.000 0.435 446 E N -0.653 119.659 120.200 0.188 0.000 2.047 446 E HA -0.173 4.177 4.350 0.000 0.000 0.191 446 E C 2.042 178.747 176.600 0.174 0.000 0.987 446 E CA 1.272 57.772 56.400 0.165 0.000 0.799 446 E CB -0.070 29.710 29.700 0.133 0.000 0.752 446 E HN 0.600 nan 8.360 nan 0.000 0.449 447 A N -0.136 122.800 122.820 0.194 0.000 2.067 447 A HA -0.151 4.169 4.320 0.000 0.000 0.219 447 A C 1.896 179.694 177.584 0.356 0.000 1.158 447 A CA 1.028 53.200 52.037 0.225 0.000 0.661 447 A CB -0.625 18.507 19.000 0.219 0.000 0.801 447 A HN 0.581 nan 8.150 nan 0.000 0.452 448 Y N -0.281 120.122 120.300 0.172 0.000 2.420 448 Y HA 0.159 4.709 4.550 0.000 0.000 0.292 448 Y C 1.591 177.593 175.900 0.169 0.000 1.119 448 Y CA 1.133 59.309 58.100 0.126 0.000 1.229 448 Y CB 0.080 38.458 38.460 -0.137 0.000 1.026 448 Y HN 0.180 nan 8.280 nan 0.000 0.554 449 L N -0.130 121.228 121.223 0.225 0.000 2.567 449 L HA 0.083 4.423 4.340 0.000 0.000 0.225 449 L C 1.468 178.394 176.870 0.093 0.000 1.119 449 L CA 0.354 55.271 54.840 0.129 0.000 0.871 449 L CB -0.316 41.851 42.059 0.179 0.000 1.036 449 L HN 0.229 nan 8.230 nan 0.000 0.459 450 S N -0.752 115.012 115.700 0.106 0.000 2.397 450 S HA 0.436 4.906 4.470 0.000 0.000 0.261 450 S C -0.479 174.104 174.600 -0.027 0.000 1.151 450 S CA -0.564 57.656 58.200 0.033 0.000 1.022 450 S CB 1.000 64.210 63.200 0.016 0.000 1.187 450 S HN 0.195 nan 8.310 nan 0.000 0.473 451 D N 0.000 120.320 120.400 -0.133 0.000 6.856 451 D HA 0.000 4.640 4.640 0.000 0.000 0.175 451 D CA 0.000 53.845 54.000 -0.258 0.000 0.868 451 D CB 0.000 40.722 40.800 -0.131 0.000 0.688 451 D HN 0.000 nan 8.370 nan 0.000 0.683